Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556516/Gau-10669.inp" -scrdir="/scratch/webmo-13362/556516/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10670. 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 FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------------ C9H11O3(-1) tetrahedral intermediate saponification ethyl benzoate ------------------------------------------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 O 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 O 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 17 A19 18 D18 0 H 16 B21 17 A20 18 D19 0 O 1 B22 2 A21 3 D20 0 Variables: B1 1.5457 B2 1.39091 B3 1.39371 B4 1.39214 B5 1.39484 B6 1.3961 B7 1.08281 B8 1.08622 B9 1.08564 B10 1.08625 B11 1.08395 B12 1.4985 B13 0.96474 B14 1.50081 B15 1.40623 B16 1.52253 B17 1.09621 B18 1.0941 B19 1.09346 B20 1.09634 B21 1.10138 B22 1.277 A1 118.86448 A2 120.93005 A3 120.17837 A4 119.2415 A5 118.61374 A6 118.77561 A7 119.91238 A8 120.43773 A9 119.87762 A10 122.07353 A11 105.52829 A12 99.70578 A13 101.63652 A14 113.1036 A15 108.61922 A16 110.74015 A17 110.91603 A18 110.4823 A19 110.78549 A20 109.91958 A21 116.84951 D1 -179.29742 D2 -0.02276 D3 0.03735 D4 -0.04792 D5 -179.78276 D6 -179.98365 D7 -179.99636 D8 179.98792 D9 -179.92272 D10 127.67202 D11 -124.43749 D12 -124.6388 D13 172.56748 D14 -167.50885 D15 -179.34347 D16 -59.10248 D17 60.47472 D18 60.15077 D19 -58.41738 D20 2.46359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 estimate D2E/DX2 ! ! R2 R(1,13) 1.4985 estimate D2E/DX2 ! ! R3 R(1,15) 1.5008 estimate D2E/DX2 ! ! R4 R(1,23) 1.277 estimate D2E/DX2 ! ! R5 R(2,3) 1.3909 estimate D2E/DX2 ! ! R6 R(2,7) 1.3961 estimate D2E/DX2 ! ! R7 R(3,4) 1.3937 estimate D2E/DX2 ! ! R8 R(3,12) 1.084 estimate D2E/DX2 ! ! R9 R(4,5) 1.3921 estimate D2E/DX2 ! ! R10 R(4,11) 1.0862 estimate D2E/DX2 ! ! R11 R(5,6) 1.3948 estimate D2E/DX2 ! ! R12 R(5,10) 1.0856 estimate D2E/DX2 ! ! R13 R(6,7) 1.3912 estimate D2E/DX2 ! ! R14 R(6,9) 1.0862 estimate D2E/DX2 ! ! R15 R(7,8) 1.0828 estimate D2E/DX2 ! ! R16 R(13,14) 0.9647 estimate D2E/DX2 ! ! R17 R(15,16) 1.4062 estimate D2E/DX2 ! ! R18 R(16,17) 1.5225 estimate D2E/DX2 ! ! R19 R(16,21) 1.0963 estimate D2E/DX2 ! ! R20 R(16,22) 1.1014 estimate D2E/DX2 ! ! R21 R(17,18) 1.0962 estimate D2E/DX2 ! ! R22 R(17,19) 1.0941 estimate D2E/DX2 ! ! R23 R(17,20) 1.0935 estimate D2E/DX2 ! ! A1 A(2,1,13) 105.5283 estimate D2E/DX2 ! ! A2 A(2,1,15) 101.6365 estimate D2E/DX2 ! ! A3 A(2,1,23) 116.8495 estimate D2E/DX2 ! ! A4 A(13,1,15) 103.4588 estimate D2E/DX2 ! ! A5 A(13,1,23) 112.0063 estimate D2E/DX2 ! ! A6 A(15,1,23) 115.8521 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8645 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.5173 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.6137 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9301 estimate D2E/DX2 ! ! A11 A(2,3,12) 116.9963 estimate D2E/DX2 ! ! A12 A(4,3,12) 122.0735 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1784 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.944 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.8776 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.2415 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.4377 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.3208 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2624 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8251 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.9124 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.7738 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.7756 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.4505 estimate D2E/DX2 ! ! A25 A(1,13,14) 99.7058 estimate D2E/DX2 ! ! A26 A(1,15,16) 113.1036 estimate D2E/DX2 ! ! A27 A(15,16,17) 108.6192 estimate D2E/DX2 ! ! A28 A(15,16,21) 109.6605 estimate D2E/DX2 ! ! A29 A(15,16,22) 110.4333 estimate D2E/DX2 ! ! A30 A(17,16,21) 110.7855 estimate D2E/DX2 ! ! A31 A(17,16,22) 109.9196 estimate D2E/DX2 ! ! A32 A(21,16,22) 107.4232 estimate D2E/DX2 ! ! A33 A(16,17,18) 110.7401 estimate D2E/DX2 ! ! A34 A(16,17,19) 110.916 estimate D2E/DX2 ! ! A35 A(16,17,20) 110.4823 estimate D2E/DX2 ! ! A36 A(18,17,19) 108.2727 estimate D2E/DX2 ! ! A37 A(18,17,20) 108.4529 estimate D2E/DX2 ! ! A38 A(19,17,20) 107.8786 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 127.672 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -51.5467 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -124.6388 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 56.1425 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 2.4636 estimate D2E/DX2 ! ! D6 D(23,1,2,7) -176.7551 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -124.4375 estimate D2E/DX2 ! ! D8 D(15,1,13,14) 129.1978 estimate D2E/DX2 ! ! D9 D(23,1,13,14) 3.7249 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 172.5675 estimate D2E/DX2 ! ! D11 D(13,1,15,16) -78.1434 estimate D2E/DX2 ! ! D12 D(23,1,15,16) 44.8195 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.2974 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 0.6074 estimate D2E/DX2 ! ! D15 D(7,2,3,4) -0.0479 estimate D2E/DX2 ! ! D16 D(7,2,3,12) 179.8569 estimate D2E/DX2 ! ! D17 D(1,2,7,6) 179.3254 estimate D2E/DX2 ! ! D18 D(1,2,7,8) -0.5622 estimate D2E/DX2 ! ! D19 D(3,2,7,6) 0.1049 estimate D2E/DX2 ! ! D20 D(3,2,7,8) -179.7828 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.0228 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -179.9733 estimate D2E/DX2 ! ! D23 D(12,3,4,5) -179.9227 estimate D2E/DX2 ! ! D24 D(12,3,4,11) 0.1267 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0373 estimate D2E/DX2 ! ! D26 D(3,4,5,10) -179.9964 estimate D2E/DX2 ! ! D27 D(11,4,5,6) 179.9879 estimate D2E/DX2 ! ! D28 D(11,4,5,10) -0.0458 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0192 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 179.9114 estimate D2E/DX2 ! ! D31 D(10,5,6,7) -179.9472 estimate D2E/DX2 ! ! D32 D(10,5,6,9) -0.0549 estimate D2E/DX2 ! ! D33 D(5,6,7,2) -0.0915 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 179.7942 estimate D2E/DX2 ! ! D35 D(9,6,7,2) -179.9837 estimate D2E/DX2 ! ! D36 D(9,6,7,8) -0.0979 estimate D2E/DX2 ! ! D37 D(1,15,16,17) -167.5089 estimate D2E/DX2 ! ! D38 D(1,15,16,21) -46.3093 estimate D2E/DX2 ! ! D39 D(1,15,16,22) 71.8822 estimate D2E/DX2 ! ! D40 D(15,16,17,18) -179.3435 estimate D2E/DX2 ! ! D41 D(15,16,17,19) -59.1025 estimate D2E/DX2 ! ! D42 D(15,16,17,20) 60.4747 estimate D2E/DX2 ! ! D43 D(21,16,17,18) 60.1508 estimate D2E/DX2 ! ! D44 D(21,16,17,19) -179.6082 estimate D2E/DX2 ! ! D45 D(21,16,17,20) -60.031 estimate D2E/DX2 ! ! D46 D(22,16,17,18) -58.4174 estimate D2E/DX2 ! ! D47 D(22,16,17,19) 61.8236 estimate D2E/DX2 ! ! D48 D(22,16,17,20) -178.5992 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 119 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.545703 3 6 0 1.218113 0.000000 2.217153 4 6 0 1.268390 -0.014660 3.609880 5 6 0 0.090985 -0.029127 4.352544 6 6 0 -1.134656 -0.029548 3.686666 7 6 0 -1.177127 -0.016053 2.296185 8 1 0 -2.126857 -0.019692 1.776116 9 1 0 -2.059176 -0.042233 4.256729 10 1 0 0.125237 -0.040516 5.437579 11 1 0 2.228564 -0.013992 4.117811 12 1 0 2.115249 0.010240 1.608880 13 8 0 -0.882365 -1.142799 -0.401169 14 1 0 -0.269382 -1.632187 -0.962840 15 8 0 -0.835531 1.209419 -0.302718 16 6 0 -0.858022 1.536340 -1.670237 17 6 0 -1.458840 2.926392 -1.827918 18 1 0 -1.503750 3.212239 -2.885251 19 1 0 -2.473231 2.962086 -1.419526 20 1 0 -0.856007 3.666538 -1.294591 21 1 0 0.160835 1.504800 -2.073832 22 1 0 -1.457817 0.802456 -2.231211 23 8 0 1.138283 -0.048974 -0.576757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545703 0.000000 3 C 2.529736 1.390914 0.000000 4 C 3.826259 2.422777 1.393711 0.000000 5 C 4.353592 2.808465 2.414779 1.392135 0.000000 6 C 3.857438 2.423229 2.774142 2.404318 1.394844 7 C 2.580378 1.396104 2.396596 2.776030 2.415965 8 H 2.771010 2.139392 3.373977 3.858810 3.399543 9 H 4.728819 3.404651 3.860347 3.389966 2.152335 10 H 5.439172 3.894101 3.401053 2.155911 1.085636 11 H 4.682206 3.403297 2.152605 1.086245 2.150482 12 H 2.657608 2.116217 1.083953 2.172968 3.409822 13 O 1.498497 2.423813 3.545928 4.689025 4.978500 14 H 1.914069 3.004894 3.871566 5.088310 5.563539 15 O 1.500815 2.361666 3.468414 4.607957 4.905496 16 C 2.426156 3.665899 4.667170 5.899733 6.294854 17 C 3.746100 4.698224 5.665019 6.757012 7.023899 18 H 4.572135 5.675659 6.615251 7.764300 8.089210 19 H 4.111676 4.866561 5.968702 6.939428 6.988516 20 H 3.981484 4.716304 5.484325 6.489847 6.815047 21 H 2.567308 3.923179 4.668492 5.986653 6.607278 22 H 2.783428 4.127257 5.252854 6.497555 6.814407 23 O 1.277002 2.408926 2.795479 4.188798 5.039368 6 7 8 9 10 6 C 0.000000 7 C 1.391195 0.000000 8 H 2.152850 1.082808 0.000000 9 H 1.086218 2.149984 2.481639 0.000000 10 H 2.157115 3.400751 4.298683 2.483157 0.000000 11 H 3.390778 3.862260 4.945023 4.290083 2.483239 12 H 3.857546 3.363453 4.245507 4.943651 4.315282 13 O 4.244217 2.938054 2.747854 4.928707 6.026713 14 H 4.993502 3.749284 3.681336 5.742405 6.607156 15 O 4.188042 2.893573 2.738573 4.883902 5.952850 16 C 5.587928 4.271330 3.988549 6.250087 7.346722 17 C 6.265247 5.074010 4.702629 6.796769 8.006203 18 H 7.337269 6.113578 5.706311 7.868162 9.083145 19 H 6.067525 4.935151 4.384416 6.435624 7.923860 20 H 6.208995 5.153471 4.963123 6.783786 7.747722 21 H 6.100481 4.816657 4.730720 6.884604 7.668805 22 H 5.984809 4.609345 4.145143 6.570274 7.875723 23 O 4.831501 3.689986 4.024675 5.795375 6.099063 11 12 13 14 15 11 H 0.000000 12 H 2.511605 0.000000 13 O 5.601184 3.788864 0.000000 14 H 5.888234 3.872696 0.964740 0.000000 15 O 5.516021 3.714747 2.354743 2.971702 0.000000 16 C 6.740329 4.682086 2.964610 3.299465 1.406233 17 C 7.589103 5.752360 4.350431 4.789970 2.379652 18 H 8.566307 6.599029 5.052044 5.356099 3.335759 19 H 7.850224 6.240096 4.518628 5.115942 2.645971 20 H 7.235673 5.534169 4.891689 5.341411 2.649843 21 H 6.702139 4.428975 3.300887 3.355604 2.053495 22 H 7.386885 5.304782 2.732072 2.991426 2.066869 23 O 4.819636 2.394781 2.304410 2.153403 2.356819 16 17 18 19 20 16 C 0.000000 17 C 1.522528 0.000000 18 H 2.168378 1.096211 0.000000 19 H 2.168988 1.094097 1.775055 0.000000 20 H 2.163067 1.093463 1.776558 1.768410 0.000000 21 H 1.096336 2.169042 2.518848 3.080601 2.512826 22 H 1.101378 2.161886 2.497386 2.520695 3.072849 23 O 2.773833 4.142856 4.790094 4.777005 4.277559 21 22 23 21 H 0.000000 22 H 1.771466 0.000000 23 O 2.368724 3.194040 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 0.675029 0.746208 0.246769 2 6 0 -0.765571 0.212563 0.076200 3 6 0 -1.631844 0.880782 -0.782693 4 6 0 -2.944251 0.445583 -0.957679 5 6 0 -3.408370 -0.672400 -0.270112 6 6 0 -2.545932 -1.347862 0.593335 7 6 0 -1.237513 -0.906996 0.763925 8 1 0 -0.566417 -1.427072 1.435955 9 1 0 -2.898569 -2.220437 1.135672 10 1 0 -4.429850 -1.015104 -0.403295 11 1 0 -3.606999 0.979285 -1.632850 12 1 0 -1.238933 1.747731 -1.301321 13 8 0 0.875743 0.894067 1.724384 14 1 0 1.129449 1.824097 1.761800 15 8 0 1.489737 -0.466500 -0.096793 16 6 0 2.868082 -0.200172 -0.178808 17 6 0 3.556185 -1.394058 -0.826296 18 1 0 4.637377 -1.227617 -0.897012 19 1 0 3.386674 -2.305217 -0.244830 20 1 0 3.165091 -1.561076 -1.833675 21 1 0 3.033504 0.710226 -0.766825 22 1 0 3.286247 -0.024989 0.824926 23 8 0 0.972961 1.814719 -0.385889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8028690 0.5542514 0.5161309 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 698.4750163628 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 : On-the-fly selection. 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= 1.70D-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= 10013787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 715. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1820 884. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 715. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 1809 926. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -575.562580667 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0040 ********************************************************************** 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 -- -19.09248 -19.09203 -19.02682 -10.27622 -10.19017 Alpha occ. eigenvalues -- -10.16863 -10.16831 -10.16765 -10.16340 -10.16242 Alpha occ. eigenvalues -- -10.16001 -10.15053 -1.03753 -0.96676 -0.92278 Alpha occ. eigenvalues -- -0.85056 -0.75258 -0.74026 -0.73002 -0.63284 Alpha occ. eigenvalues -- -0.59920 -0.58604 -0.55157 -0.51046 -0.47732 Alpha occ. eigenvalues -- -0.46288 -0.44679 -0.44401 -0.43075 -0.42042 Alpha occ. eigenvalues -- -0.41451 -0.38873 -0.37968 -0.37137 -0.36255 Alpha occ. eigenvalues -- -0.35503 -0.34562 -0.33418 -0.30967 -0.27575 Alpha occ. eigenvalues -- -0.25525 -0.25047 -0.23856 -0.22434 -0.21895 Alpha virt. eigenvalues -- -0.01018 -0.00710 0.00653 0.01879 0.02607 Alpha virt. eigenvalues -- 0.02951 0.03863 0.04430 0.04975 0.05407 Alpha virt. eigenvalues -- 0.06229 0.06807 0.07182 0.07644 0.08399 Alpha virt. eigenvalues -- 0.09024 0.09644 0.10805 0.11366 0.11531 Alpha virt. eigenvalues -- 0.12120 0.13007 0.13696 0.14151 0.14297 Alpha virt. eigenvalues -- 0.15081 0.15103 0.16138 0.16609 0.17102 Alpha virt. eigenvalues -- 0.17608 0.18190 0.18553 0.19893 0.20224 Alpha virt. eigenvalues -- 0.20578 0.20789 0.21039 0.21320 0.22299 Alpha virt. eigenvalues -- 0.22848 0.23134 0.23290 0.23452 0.23842 Alpha virt. eigenvalues -- 0.24172 0.24913 0.25016 0.25383 0.26527 Alpha virt. eigenvalues -- 0.27125 0.27566 0.28100 0.28466 0.29153 Alpha virt. eigenvalues -- 0.30626 0.31176 0.32348 0.33256 0.34092 Alpha virt. eigenvalues -- 0.34190 0.34310 0.35456 0.35896 0.37169 Alpha virt. eigenvalues -- 0.37818 0.38551 0.40811 0.41851 0.43146 Alpha virt. eigenvalues -- 0.44698 0.45417 0.46791 0.48580 0.49479 Alpha virt. eigenvalues -- 0.50340 0.51435 0.51483 0.52501 0.52642 Alpha virt. eigenvalues -- 0.53185 0.53573 0.54366 0.54808 0.55582 Alpha virt. eigenvalues -- 0.56335 0.59337 0.59786 0.60339 0.60561 Alpha virt. eigenvalues -- 0.61720 0.62207 0.63012 0.64040 0.64610 Alpha virt. eigenvalues -- 0.65225 0.65742 0.66976 0.67892 0.68902 Alpha virt. eigenvalues -- 0.70403 0.71090 0.71450 0.71677 0.72670 Alpha virt. eigenvalues -- 0.73847 0.74800 0.75644 0.76719 0.77229 Alpha virt. eigenvalues -- 0.78483 0.78871 0.80823 0.81166 0.81837 Alpha virt. eigenvalues -- 0.82655 0.83990 0.84597 0.85273 0.86115 Alpha virt. eigenvalues -- 0.88306 0.89830 0.91359 0.93338 0.95243 Alpha virt. eigenvalues -- 0.95957 0.96975 1.00547 1.02775 1.04208 Alpha virt. eigenvalues -- 1.05519 1.07470 1.08342 1.10558 1.11752 Alpha virt. eigenvalues -- 1.14012 1.14961 1.15648 1.16944 1.18253 Alpha virt. eigenvalues -- 1.18510 1.20193 1.21412 1.22550 1.23183 Alpha virt. eigenvalues -- 1.23674 1.24497 1.26076 1.28450 1.28954 Alpha virt. eigenvalues -- 1.29321 1.30822 1.33372 1.34140 1.35009 Alpha virt. eigenvalues -- 1.35747 1.36796 1.37135 1.40152 1.42062 Alpha virt. eigenvalues -- 1.42702 1.44229 1.46957 1.47660 1.47993 Alpha virt. eigenvalues -- 1.48385 1.50800 1.52278 1.56257 1.57103 Alpha virt. eigenvalues -- 1.58020 1.59615 1.61852 1.64633 1.65399 Alpha virt. eigenvalues -- 1.68014 1.68596 1.69968 1.71924 1.73067 Alpha virt. eigenvalues -- 1.74689 1.76115 1.78173 1.79354 1.81734 Alpha virt. eigenvalues -- 1.82509 1.83483 1.88345 1.88914 1.90950 Alpha virt. eigenvalues -- 1.94225 1.96330 1.98435 2.00824 2.02963 Alpha virt. eigenvalues -- 2.05720 2.11243 2.14903 2.16730 2.17217 Alpha virt. eigenvalues -- 2.20805 2.21465 2.24128 2.24681 2.25223 Alpha virt. eigenvalues -- 2.30414 2.31686 2.32881 2.35536 2.36052 Alpha virt. eigenvalues -- 2.36709 2.40402 2.42149 2.47873 2.48396 Alpha virt. eigenvalues -- 2.50452 2.53603 2.56889 2.60850 2.63099 Alpha virt. eigenvalues -- 2.65708 2.66327 2.66815 2.68893 2.70710 Alpha virt. eigenvalues -- 2.71724 2.74060 2.75673 2.76481 2.77829 Alpha virt. eigenvalues -- 2.82342 2.82409 2.84336 2.85210 2.85353 Alpha virt. eigenvalues -- 2.87703 2.89230 2.92635 2.96509 2.99845 Alpha virt. eigenvalues -- 3.02249 3.09132 3.10910 3.12615 3.13702 Alpha virt. eigenvalues -- 3.16649 3.18816 3.21975 3.22759 3.26218 Alpha virt. eigenvalues -- 3.27327 3.30163 3.31175 3.31716 3.32939 Alpha virt. eigenvalues -- 3.33870 3.34568 3.36765 3.39341 3.39886 Alpha virt. eigenvalues -- 3.43235 3.44950 3.45614 3.46823 3.47773 Alpha virt. eigenvalues -- 3.49552 3.50015 3.51157 3.52378 3.52995 Alpha virt. eigenvalues -- 3.57552 3.58281 3.59768 3.60578 3.61262 Alpha virt. eigenvalues -- 3.62708 3.64010 3.64591 3.69269 3.71836 Alpha virt. eigenvalues -- 3.74165 3.75830 3.76961 3.78728 3.80105 Alpha virt. eigenvalues -- 3.82453 3.85876 3.89191 3.92984 3.93265 Alpha virt. eigenvalues -- 3.95114 3.96863 3.98661 3.99798 4.03220 Alpha virt. eigenvalues -- 4.09254 4.11334 4.14776 4.22163 4.23178 Alpha virt. eigenvalues -- 4.24487 4.25769 4.49435 4.54157 4.54924 Alpha virt. eigenvalues -- 4.65365 4.84757 4.86480 5.17178 5.19868 Alpha virt. eigenvalues -- 5.21977 5.29998 5.32729 5.34870 5.43546 Alpha virt. eigenvalues -- 5.74153 5.76004 6.13393 6.86684 6.91054 Alpha virt. eigenvalues -- 6.96706 6.98639 7.03797 7.08402 7.11661 Alpha virt. eigenvalues -- 7.14922 7.20577 7.29989 7.32124 7.39162 Alpha virt. eigenvalues -- 7.40967 7.47660 7.62953 23.67500 23.92569 Alpha virt. eigenvalues -- 23.95301 24.01251 24.04606 24.08236 24.13594 Alpha virt. eigenvalues -- 24.14171 24.21667 50.03470 50.09704 50.13102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.424514 -1.792562 -0.045115 -0.212079 -0.062787 -0.329875 2 C -1.792562 12.048211 -1.320136 0.284759 -0.871348 0.151721 3 C -0.045115 -1.320136 13.673016 -0.557251 0.666374 -0.566722 4 C -0.212079 0.284759 -0.557251 6.195430 0.139334 0.309914 5 C -0.062787 -0.871348 0.666374 0.139334 5.578194 0.264700 6 C -0.329875 0.151721 -0.566722 0.309914 0.264700 6.220138 7 C 0.427982 -1.967276 -4.938391 -0.216210 0.049137 -0.201940 8 H 0.001683 -0.175891 -0.032547 -0.008059 0.033826 -0.089324 9 H 0.004067 0.023579 -0.018907 0.029789 -0.093093 0.443921 10 H -0.000817 -0.006780 0.024142 -0.077246 0.459543 -0.080603 11 H 0.006196 0.026195 -0.078006 0.450473 -0.087364 0.023652 12 H 0.022281 -0.118231 0.446856 -0.069315 0.033525 -0.014123 13 O 0.372523 -0.052576 -0.236084 -0.018759 -0.005137 0.044606 14 H 0.046117 -0.003339 0.003761 0.003545 -0.001336 -0.007752 15 O 0.306624 -0.293256 -0.258630 -0.024909 -0.002925 0.039983 16 C -0.105211 -0.093096 -0.181316 -0.019526 -0.002193 0.021973 17 C 0.079369 -0.143580 -0.024552 -0.003028 -0.000379 -0.001475 18 H 0.000553 0.003124 0.000613 0.000014 -0.000013 0.000012 19 H 0.001094 -0.009603 -0.002829 0.000114 0.000059 0.000548 20 H -0.002583 0.001143 -0.000483 0.000015 -0.000086 0.000454 21 H -0.006920 0.008877 -0.014663 0.001329 -0.000283 0.001854 22 H -0.015898 0.000544 -0.000955 0.000006 0.000014 -0.000580 23 O 0.564257 -0.069066 -0.271535 0.030294 -0.002537 -0.008565 7 8 9 10 11 12 1 C 0.427982 0.001683 0.004067 -0.000817 0.006196 0.022281 2 C -1.967276 -0.175891 0.023579 -0.006780 0.026195 -0.118231 3 C -4.938391 -0.032547 -0.018907 0.024142 -0.078006 0.446856 4 C -0.216210 -0.008059 0.029789 -0.077246 0.450473 -0.069315 5 C 0.049137 0.033826 -0.093093 0.459543 -0.087364 0.033525 6 C -0.201940 -0.089324 0.443921 -0.080603 0.023652 -0.014123 7 C 11.650899 0.589723 -0.052150 0.022419 -0.003854 0.031259 8 H 0.589723 0.574074 -0.005205 -0.000385 0.000107 -0.000369 9 H -0.052150 -0.005205 0.576250 -0.005141 -0.000395 0.000105 10 H 0.022419 -0.000385 -0.005141 0.572752 -0.005337 -0.000364 11 H -0.003854 0.000107 -0.000395 -0.005337 0.576334 -0.005193 12 H 0.031259 -0.000369 0.000105 -0.000364 -0.005193 0.556086 13 O 0.105452 0.006633 0.000046 -0.000002 0.000078 0.001124 14 H -0.025013 0.000052 -0.000002 -0.000000 -0.000002 -0.000058 15 O 0.180063 0.004859 0.000056 -0.000001 0.000072 0.000803 16 C 0.181527 -0.000460 -0.000003 0.000002 0.000010 0.000053 17 C 0.028588 0.000479 -0.000009 -0.000005 0.000004 0.000347 18 H -0.001621 -0.000006 -0.000000 0.000000 -0.000000 -0.000001 19 H 0.010002 -0.000019 0.000000 0.000000 0.000000 0.000000 20 H -0.001929 0.000025 -0.000000 0.000000 -0.000000 0.000004 21 H 0.010394 -0.000068 -0.000000 0.000000 -0.000000 0.000044 22 H -0.002646 0.000224 -0.000000 -0.000000 0.000000 0.000000 23 O 0.143264 -0.000191 0.000047 0.000003 0.000081 0.005127 13 14 15 16 17 18 1 C 0.372523 0.046117 0.306624 -0.105211 0.079369 0.000553 2 C -0.052576 -0.003339 -0.293256 -0.093096 -0.143580 0.003124 3 C -0.236084 0.003761 -0.258630 -0.181316 -0.024552 0.000613 4 C -0.018759 0.003545 -0.024909 -0.019526 -0.003028 0.000014 5 C -0.005137 -0.001336 -0.002925 -0.002193 -0.000379 -0.000013 6 C 0.044606 -0.007752 0.039983 0.021973 -0.001475 0.000012 7 C 0.105452 -0.025013 0.180063 0.181527 0.028588 -0.001621 8 H 0.006633 0.000052 0.004859 -0.000460 0.000479 -0.000006 9 H 0.000046 -0.000002 0.000056 -0.000003 -0.000009 -0.000000 10 H -0.000002 -0.000000 -0.000001 0.000002 -0.000005 0.000000 11 H 0.000078 -0.000002 0.000072 0.000010 0.000004 -0.000000 12 H 0.001124 -0.000058 0.000803 0.000053 0.000347 -0.000001 13 O 8.275267 0.262674 -0.089526 -0.042208 -0.003651 0.000154 14 H 0.262674 0.447218 0.006273 -0.003774 -0.001917 -0.000010 15 O -0.089526 0.006273 8.625007 0.149211 -0.032075 0.009980 16 C -0.042208 -0.003774 0.149211 4.967813 0.217745 -0.053262 17 C -0.003651 -0.001917 -0.032075 0.217745 5.238923 0.419489 18 H 0.000154 -0.000010 0.009980 -0.053262 0.419489 0.566226 19 H 0.000105 -0.000000 -0.000532 -0.031054 0.407381 -0.029694 20 H -0.000111 0.000002 0.000166 -0.053406 0.431154 -0.028830 21 H 0.000220 0.000533 -0.051936 0.441338 -0.045466 -0.003551 22 H 0.006942 -0.001445 -0.055530 0.406771 -0.016469 -0.003097 23 O -0.071751 -0.003035 -0.071597 -0.065789 -0.004940 0.000557 19 20 21 22 23 1 C 0.001094 -0.002583 -0.006920 -0.015898 0.564257 2 C -0.009603 0.001143 0.008877 0.000544 -0.069066 3 C -0.002829 -0.000483 -0.014663 -0.000955 -0.271535 4 C 0.000114 0.000015 0.001329 0.000006 0.030294 5 C 0.000059 -0.000086 -0.000283 0.000014 -0.002537 6 C 0.000548 0.000454 0.001854 -0.000580 -0.008565 7 C 0.010002 -0.001929 0.010394 -0.002646 0.143264 8 H -0.000019 0.000025 -0.000068 0.000224 -0.000191 9 H 0.000000 -0.000000 -0.000000 -0.000000 0.000047 10 H 0.000000 0.000000 0.000000 -0.000000 0.000003 11 H 0.000000 -0.000000 -0.000000 0.000000 0.000081 12 H 0.000000 0.000004 0.000044 0.000000 0.005127 13 O 0.000105 -0.000111 0.000220 0.006942 -0.071751 14 H -0.000000 0.000002 0.000533 -0.001445 -0.003035 15 O -0.000532 0.000166 -0.051936 -0.055530 -0.071597 16 C -0.031054 -0.053406 0.441338 0.406771 -0.065789 17 C 0.407381 0.431154 -0.045466 -0.016469 -0.004940 18 H -0.029694 -0.028830 -0.003551 -0.003097 0.000557 19 H 0.581366 -0.036052 0.008631 -0.010380 -0.000527 20 H -0.036052 0.578804 -0.009532 0.008669 0.000247 21 H 0.008631 -0.009532 0.626040 -0.063378 -0.008912 22 H -0.010380 0.008669 -0.063378 0.654053 0.004777 23 O -0.000527 0.000247 -0.008912 0.004777 8.710093 Mulliken charges: 1 1 C 0.316586 2 C 0.368587 3 C -0.266640 4 C -0.238632 5 C -0.095225 6 C -0.222517 7 C -0.019680 8 H 0.100838 9 H 0.097047 10 H 0.097820 11 H 0.096951 12 H 0.110041 13 O -0.556021 14 H 0.277508 15 O -0.442180 16 C 0.264851 17 C -0.545935 18 H 0.119362 19 H 0.111391 20 H 0.112328 21 H 0.105448 22 H 0.088377 23 O -0.880303 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316586 2 C 0.368587 3 C -0.156599 4 C -0.141681 5 C 0.002595 6 C -0.125470 7 C 0.081158 13 O -0.278513 15 O -0.442180 16 C 0.458676 17 C -0.202855 23 O -0.880303 Electronic spatial extent (au): = 2383.2647 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1609 Y= -3.9080 Z= -0.3264 Tot= 5.0369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1901 YY= -84.1227 ZZ= -81.5648 XY= -2.1777 XZ= 1.8710 YZ= 0.0519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7691 YY= -3.1635 ZZ= -0.6056 XY= -2.1777 XZ= 1.8710 YZ= 0.0519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4686 YYY= -13.5477 ZZZ= -5.2521 XYY= -8.5130 XXY= -6.8871 XXZ= -4.8740 XZZ= 1.8398 YZZ= 1.4831 YYZ= 15.6587 XYZ= 10.7640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2307.8678 YYYY= -614.8524 ZZZZ= -411.8680 XXXY= 32.8181 XXXZ= 38.3423 YYYX= -3.8394 YYYZ= 13.6950 ZZZX= 1.2794 ZZZY= 0.5031 XXYY= -504.5012 XXZZ= -472.8751 YYZZ= -146.5078 XXYZ= -14.3102 YYXZ= 13.0973 ZZXY= -0.8923 N-N= 6.984750163628D+02 E-N=-2.758383104029D+03 KE= 5.732473083796D+02 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 -0.012427286 0.003199159 0.010883869 2 6 0.001735156 -0.000617678 -0.000439043 3 6 -0.000513453 0.000091766 -0.001260248 4 6 0.002085200 0.000108309 0.001511605 5 6 0.000267827 0.000028195 -0.000036103 6 6 -0.001733566 -0.000004982 0.001063134 7 6 -0.000296415 0.000021779 -0.001098289 8 1 -0.000861798 -0.000027899 0.001274759 9 1 0.000825128 0.000003306 -0.000646585 10 1 -0.000006508 -0.000005912 -0.001183050 11 1 -0.000856263 -0.000021605 -0.000501372 12 1 0.000727993 -0.000038332 0.002329557 13 8 0.004180526 0.000959989 -0.001355132 14 1 -0.001862438 -0.002557440 -0.001634857 15 8 0.004909232 -0.004911987 0.003580578 16 6 -0.002241326 0.003445120 -0.007030516 17 6 0.000159130 -0.000291180 -0.000981118 18 1 0.000062282 -0.000437267 0.001790618 19 1 0.000283309 0.000014505 -0.000702986 20 1 -0.000073538 0.000243878 -0.000658810 21 1 -0.001306109 0.000690193 -0.000419086 22 1 0.000862020 0.000778192 0.000400579 23 8 0.006080896 -0.000670108 -0.004887503 ------------------------------------------------------------------- Cartesian Forces: Max 0.012427286 RMS 0.002806694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008445141 RMS 0.001651129 Search for a local minimum. Step number 1 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00358 0.00389 0.00468 0.01379 Eigenvalues --- 0.01609 0.02160 0.02169 0.02175 0.02179 Eigenvalues --- 0.02182 0.02185 0.02192 0.02195 0.05294 Eigenvalues --- 0.05621 0.05666 0.05896 0.08418 0.10640 Eigenvalues --- 0.11315 0.12543 0.13725 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19707 0.20986 0.21965 Eigenvalues --- 0.22000 0.22000 0.23477 0.24998 0.25000 Eigenvalues --- 0.28020 0.30124 0.32292 0.32535 0.33530 Eigenvalues --- 0.34091 0.34105 0.34343 0.34415 0.35250 Eigenvalues --- 0.35253 0.35322 0.35521 0.35657 0.42314 Eigenvalues --- 0.42571 0.44603 0.46443 0.46729 0.46886 Eigenvalues --- 0.47087 0.54466 0.74007 RFO step: Lambda=-1.34721678D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05529221 RMS(Int)= 0.00194239 Iteration 2 RMS(Cart)= 0.00336508 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00002022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92096 0.00100 0.00000 0.00356 0.00356 2.92451 R2 2.83175 0.00066 0.00000 0.00201 0.00201 2.83376 R3 2.83613 -0.00101 0.00000 -0.00313 -0.00313 2.83300 R4 2.41318 0.00765 0.00000 0.01032 0.01032 2.42351 R5 2.62845 0.00189 0.00000 0.00418 0.00418 2.63263 R6 2.63825 0.00158 0.00000 0.00359 0.00359 2.64185 R7 2.63373 0.00023 0.00000 0.00050 0.00050 2.63423 R8 2.04837 -0.00070 0.00000 -0.00196 -0.00196 2.04642 R9 2.63075 -0.00044 0.00000 -0.00110 -0.00110 2.62965 R10 2.05271 -0.00099 0.00000 -0.00278 -0.00278 2.04992 R11 2.63587 0.00006 0.00000 -0.00007 -0.00007 2.63581 R12 2.05155 -0.00118 0.00000 -0.00334 -0.00334 2.04822 R13 2.62898 -0.00000 0.00000 -0.00001 -0.00001 2.62896 R14 2.05265 -0.00105 0.00000 -0.00296 -0.00296 2.04969 R15 2.04621 0.00014 0.00000 0.00038 0.00038 2.04659 R16 1.82309 0.00106 0.00000 0.00195 0.00195 1.82504 R17 2.65740 0.00845 0.00000 0.01888 0.01888 2.67627 R18 2.87716 -0.00053 0.00000 -0.00176 -0.00176 2.87540 R19 2.07178 -0.00109 0.00000 -0.00318 -0.00318 2.06860 R20 2.08130 -0.00119 0.00000 -0.00353 -0.00353 2.07778 R21 2.07154 -0.00185 0.00000 -0.00539 -0.00539 2.06615 R22 2.06754 -0.00051 0.00000 -0.00149 -0.00149 2.06605 R23 2.06635 -0.00020 0.00000 -0.00059 -0.00059 2.06576 A1 1.84182 0.00118 0.00000 0.00863 0.00862 1.85044 A2 1.77389 0.00140 0.00000 0.01180 0.01177 1.78566 A3 2.03941 0.00077 0.00000 0.00604 0.00607 2.04548 A4 1.80570 -0.00004 0.00000 -0.00032 -0.00043 1.80527 A5 1.95488 -0.00170 0.00000 -0.01410 -0.01415 1.94072 A6 2.02200 -0.00130 0.00000 -0.00955 -0.00964 2.01236 A7 2.07458 0.00213 0.00000 0.00816 0.00815 2.08273 A8 2.13833 -0.00133 0.00000 -0.00560 -0.00560 2.13273 A9 2.07020 -0.00080 0.00000 -0.00249 -0.00249 2.06771 A10 2.11063 0.00030 0.00000 0.00172 0.00172 2.11235 A11 2.04197 0.00224 0.00000 0.01394 0.01394 2.05592 A12 2.13059 -0.00254 0.00000 -0.01566 -0.01566 2.11492 A13 2.09751 -0.00033 0.00000 -0.00192 -0.00192 2.09559 A14 2.09342 0.00011 0.00000 0.00061 0.00061 2.09403 A15 2.09226 0.00022 0.00000 0.00131 0.00131 2.09357 A16 2.08116 0.00080 0.00000 0.00278 0.00278 2.08393 A17 2.10203 -0.00045 0.00000 -0.00168 -0.00168 2.10035 A18 2.09999 -0.00035 0.00000 -0.00109 -0.00109 2.09890 A19 2.09898 -0.00003 0.00000 -0.00061 -0.00061 2.09837 A20 2.09134 0.00012 0.00000 0.00098 0.00098 2.09232 A21 2.09287 -0.00010 0.00000 -0.00037 -0.00037 2.09249 A22 2.10790 0.00005 0.00000 0.00053 0.00053 2.10843 A23 2.07303 0.00155 0.00000 0.00947 0.00947 2.08250 A24 2.10226 -0.00160 0.00000 -0.01000 -0.01000 2.09226 A25 1.74019 0.00612 0.00000 0.03791 0.03791 1.77811 A26 1.97403 0.00773 0.00000 0.03074 0.03074 2.00477 A27 1.89576 0.00145 0.00000 0.00790 0.00790 1.90366 A28 1.91394 0.00033 0.00000 0.00743 0.00744 1.92137 A29 1.92743 -0.00048 0.00000 -0.00153 -0.00152 1.92591 A30 1.93357 -0.00106 0.00000 -0.00661 -0.00664 1.92693 A31 1.91846 -0.00042 0.00000 -0.00399 -0.00401 1.91445 A32 1.87489 0.00014 0.00000 -0.00337 -0.00341 1.87148 A33 1.93278 -0.00022 0.00000 -0.00329 -0.00328 1.92950 A34 1.93585 0.00021 0.00000 0.00200 0.00199 1.93784 A35 1.92828 0.00065 0.00000 0.00521 0.00520 1.93348 A36 1.88971 -0.00024 0.00000 -0.00373 -0.00373 1.88598 A37 1.89286 -0.00039 0.00000 -0.00379 -0.00379 1.88907 A38 1.88284 -0.00003 0.00000 0.00348 0.00345 1.88629 D1 2.22830 -0.00042 0.00000 0.01283 0.01281 2.24110 D2 -0.89966 -0.00051 0.00000 0.00684 0.00681 -0.89285 D3 -2.17536 0.00039 0.00000 0.01933 0.01934 -2.15601 D4 0.97987 0.00031 0.00000 0.01334 0.01335 0.99322 D5 0.04300 0.00032 0.00000 0.02020 0.02021 0.06321 D6 -3.08496 0.00023 0.00000 0.01421 0.01422 -3.07074 D7 -2.17184 0.00007 0.00000 -0.05935 -0.05933 -2.23117 D8 2.25493 -0.00183 0.00000 -0.07494 -0.07491 2.18002 D9 0.06501 0.00077 0.00000 -0.05482 -0.05487 0.01014 D10 3.01187 0.00035 0.00000 0.10235 0.10232 3.11419 D11 -1.36386 0.00206 0.00000 0.11534 0.11532 -1.24854 D12 0.78225 -0.00089 0.00000 0.09157 0.09163 0.87387 D13 -3.12933 -0.00009 0.00000 -0.00536 -0.00538 -3.13471 D14 0.01060 -0.00007 0.00000 -0.00434 -0.00435 0.00626 D15 -0.00084 -0.00001 0.00000 0.00037 0.00036 -0.00047 D16 3.13910 0.00001 0.00000 0.00139 0.00140 3.14049 D17 3.12982 0.00010 0.00000 0.00482 0.00480 3.13462 D18 -0.00981 0.00009 0.00000 0.00461 0.00459 -0.00522 D19 0.00183 -0.00001 0.00000 -0.00123 -0.00123 0.00060 D20 -3.13780 -0.00002 0.00000 -0.00145 -0.00144 -3.13924 D21 -0.00040 0.00003 0.00000 0.00063 0.00063 0.00023 D22 -3.14113 0.00000 0.00000 -0.00014 -0.00014 -3.14127 D23 -3.14024 -0.00000 0.00000 -0.00047 -0.00047 -3.14072 D24 0.00221 -0.00003 0.00000 -0.00124 -0.00124 0.00097 D25 0.00065 -0.00001 0.00000 -0.00076 -0.00075 -0.00010 D26 -3.14153 -0.00002 0.00000 -0.00082 -0.00082 3.14084 D27 3.14138 0.00001 0.00000 0.00001 0.00001 3.14139 D28 -0.00080 0.00000 0.00000 -0.00005 -0.00006 -0.00085 D29 0.00033 -0.00001 0.00000 -0.00010 -0.00010 0.00023 D30 3.14005 0.00000 0.00000 0.00035 0.00035 3.14039 D31 -3.14067 -0.00000 0.00000 -0.00004 -0.00004 -3.14071 D32 -0.00096 0.00001 0.00000 0.00041 0.00041 -0.00055 D33 -0.00160 0.00002 0.00000 0.00111 0.00111 -0.00049 D34 3.13800 0.00003 0.00000 0.00135 0.00134 3.13934 D35 -3.14131 0.00001 0.00000 0.00066 0.00066 -3.14065 D36 -0.00171 0.00002 0.00000 0.00089 0.00089 -0.00082 D37 -2.92358 -0.00034 0.00000 -0.02612 -0.02614 -2.94972 D38 -0.80825 -0.00054 0.00000 -0.02477 -0.02474 -0.83299 D39 1.25458 -0.00045 0.00000 -0.02527 -0.02527 1.22931 D40 -3.13013 0.00025 0.00000 0.00462 0.00462 -3.12551 D41 -1.03153 -0.00007 0.00000 -0.00093 -0.00094 -1.03247 D42 1.05548 0.00045 0.00000 0.00811 0.00811 1.06359 D43 1.04983 -0.00043 0.00000 -0.00552 -0.00551 1.04432 D44 -3.13476 -0.00075 0.00000 -0.01108 -0.01106 3.13737 D45 -1.04774 -0.00023 0.00000 -0.00204 -0.00202 -1.04975 D46 -1.01958 0.00031 0.00000 0.00525 0.00523 -1.01434 D47 1.07903 -0.00001 0.00000 -0.00031 -0.00033 1.07870 D48 -3.11714 0.00052 0.00000 0.00873 0.00872 -3.10842 Item Value Threshold Converged? Maximum Force 0.008445 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.192355 0.001800 NO RMS Displacement 0.055313 0.001200 NO Predicted change in Energy=-7.086858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043585 0.016002 0.012075 2 6 0 0.029182 0.000657 1.559518 3 6 0 1.237297 -0.011085 2.253151 4 6 0 1.265592 -0.033291 3.646660 5 6 0 0.075702 -0.044367 4.368086 6 6 0 -1.139854 -0.032925 3.684139 7 6 0 -1.160722 -0.010920 2.293282 8 1 0 -2.107779 -0.004240 1.767970 9 1 0 -2.072003 -0.042558 4.238639 10 1 0 0.092536 -0.062339 5.451676 11 1 0 2.216039 -0.041857 4.169448 12 1 0 2.152250 -0.002989 1.673922 13 8 0 -0.852423 -1.105615 -0.421318 14 1 0 -0.283100 -1.589850 -1.032956 15 8 0 -0.757573 1.243367 -0.302884 16 6 0 -0.884347 1.533776 -1.683202 17 6 0 -1.473615 2.927152 -1.846043 18 1 0 -1.597320 3.170249 -2.904831 19 1 0 -2.453113 2.997520 -1.365463 20 1 0 -0.820346 3.679498 -1.396381 21 1 0 0.093546 1.473504 -2.171422 22 1 0 -1.537724 0.795940 -2.170669 23 8 0 1.187086 -0.054900 -0.564200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547586 0.000000 3 C 2.539312 1.393128 0.000000 4 C 3.834833 2.426113 1.393974 0.000000 5 C 4.356548 2.809314 2.413164 1.391551 0.000000 6 C 3.858365 2.425240 2.774717 2.405738 1.394808 7 C 2.579726 1.398004 2.398355 2.778333 2.415507 8 H 2.777038 2.147109 3.380086 3.861341 3.395556 9 H 4.726837 3.405075 3.859355 3.389700 2.151604 10 H 5.440385 3.893183 3.397597 2.152901 1.083870 11 H 4.691125 3.405273 2.151994 1.084772 2.149536 12 H 2.684877 2.126151 1.082917 2.163048 3.401806 13 O 1.499562 2.434086 3.566190 4.710023 4.992600 14 H 1.943598 3.057475 3.950013 5.169152 5.629255 15 O 1.499159 2.373152 3.476560 4.617570 4.916357 16 C 2.457368 3.701380 4.731050 5.956959 6.326951 17 C 3.772173 4.735041 5.725877 6.814489 7.060149 18 H 4.598932 5.711587 6.690345 7.834601 8.125766 19 H 4.125598 4.868109 5.980401 6.938008 6.965742 20 H 4.018871 4.795092 5.583312 6.600621 6.920921 21 H 2.625731 4.011650 4.805103 6.123251 6.713376 22 H 2.805924 4.123343 5.284147 6.510570 6.787088 23 O 1.282464 2.419505 2.818138 4.211647 5.055959 6 7 8 9 10 6 C 0.000000 7 C 1.391188 0.000000 8 H 2.146953 1.083011 0.000000 9 H 1.084650 2.148452 2.471225 0.000000 10 H 2.154956 3.398345 4.291206 2.481346 0.000000 11 H 3.390814 3.863091 4.946101 4.288601 2.480684 12 H 3.857437 3.370379 4.261067 4.942029 4.303181 13 O 4.253007 2.943206 2.753530 4.932816 6.039324 14 H 5.040738 3.785116 3.699838 5.777889 6.672694 15 O 4.203738 2.911330 2.769118 4.899669 5.961754 16 C 5.597159 4.274914 3.971506 6.242079 7.376202 17 C 6.281430 5.085684 4.696414 6.797102 8.040309 18 H 7.340581 6.109896 5.672126 7.847076 9.117918 19 H 6.033799 4.909929 4.352955 6.386961 7.894076 20 H 6.300465 5.229594 5.023995 6.868318 7.856881 21 H 6.170754 4.869321 4.748512 6.933753 7.776274 22 H 5.926559 4.551924 4.059326 6.485966 7.841844 23 O 4.843916 3.698559 4.037043 5.804229 6.114642 11 12 13 14 15 11 H 0.000000 12 H 2.496644 0.000000 13 O 5.623360 3.825424 0.000000 14 H 5.975532 3.971932 0.965771 0.000000 15 O 5.522311 3.732055 2.353878 2.963993 0.000000 16 C 6.807974 4.780465 2.925706 3.246746 1.416223 17 C 7.656023 5.841470 4.321913 4.741491 2.393572 18 H 8.654753 6.715183 5.000572 5.281064 3.344873 19 H 7.853281 6.280946 4.504369 5.085615 2.661011 20 H 7.351637 5.641258 4.883553 5.309119 2.671032 21 H 6.856232 4.604885 3.257235 3.289697 2.066108 22 H 7.415505 5.388420 2.673159 2.925827 2.073029 23 O 4.844206 2.437914 2.298698 2.176522 2.352761 16 17 18 19 20 16 C 0.000000 17 C 1.521595 0.000000 18 H 2.163043 1.093358 0.000000 19 H 2.168993 1.093309 1.769709 0.000000 20 H 2.165753 1.093152 1.771566 1.769739 0.000000 21 H 1.094653 2.162165 2.505167 3.075332 2.510438 22 H 1.099512 2.156747 2.485938 2.516595 3.070678 23 O 2.840227 4.197033 4.861384 4.817711 4.320653 21 22 23 21 H 0.000000 22 H 1.766390 0.000000 23 O 2.472855 3.275555 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 0.664188 0.753188 0.235381 2 6 0 -0.779013 0.218748 0.072382 3 6 0 -1.667841 0.896413 -0.759219 4 6 0 -2.978208 0.450912 -0.925449 5 6 0 -3.418010 -0.686903 -0.255848 6 6 0 -2.536822 -1.373334 0.579503 7 6 0 -1.230458 -0.923040 0.740912 8 1 0 -0.551636 -1.459195 1.392566 9 1 0 -2.871723 -2.260486 1.106064 10 1 0 -4.436140 -1.036819 -0.381323 11 1 0 -3.655925 0.991545 -1.577482 12 1 0 -1.306971 1.779984 -1.270868 13 8 0 0.902810 0.856912 1.712197 14 1 0 1.211978 1.767625 1.800124 15 8 0 1.490875 -0.430350 -0.168728 16 6 0 2.890333 -0.214015 -0.148615 17 6 0 3.584068 -1.383474 -0.831511 18 1 0 4.668985 -1.248867 -0.815123 19 1 0 3.351818 -2.325740 -0.328004 20 1 0 3.265604 -1.468374 -1.873794 21 1 0 3.133100 0.724005 -0.657976 22 1 0 3.248462 -0.124336 0.887063 23 8 0 0.952944 1.852150 -0.359276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8059699 0.5501424 0.5097703 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 696.6218388531 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 : On-the-fly selection. 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= 1.75D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008803 -0.001436 -0.001651 Ang= -1.04 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= 10167843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1812 1412. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-14 for 1746 1713. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -575.563181060 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -0.007433940 0.000181404 -0.001491555 2 6 0.000333151 0.000267046 -0.001167730 3 6 -0.000982895 0.000102389 -0.001608584 4 6 0.000097143 -0.000040807 0.000419635 5 6 -0.000058864 0.000027958 -0.000120457 6 6 -0.000080633 -0.000087842 0.000397192 7 6 0.000277315 -0.000009753 -0.000934718 8 1 -0.000066005 0.000041377 0.000229835 9 1 0.000040426 -0.000007695 -0.000092513 10 1 -0.000032607 0.000012414 0.000076421 11 1 -0.000082204 0.000010546 -0.000183471 12 1 0.000331891 -0.000015498 0.000505641 13 8 0.000701394 -0.000272079 0.001990901 14 1 -0.000178736 0.000831288 0.000344925 15 8 0.002141236 -0.001061326 0.002982320 16 6 -0.001022860 -0.000476049 -0.002348120 17 6 0.000501308 -0.000366772 0.001300488 18 1 0.000166213 -0.000279217 -0.000048598 19 1 0.000020942 -0.000025134 -0.000125980 20 1 -0.000115984 0.000169062 -0.000210300 21 1 0.000435975 0.000312403 0.000170370 22 1 0.000659321 0.000064296 0.000754995 23 8 0.004348412 0.000621988 -0.000840698 ------------------------------------------------------------------- Cartesian Forces: Max 0.007433940 RMS 0.001289997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004220287 RMS 0.000768769 Search for a local minimum. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.00D-04 DEPred=-7.09D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8827D-01 Trust test= 8.47D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00375 0.00415 0.00468 0.01378 Eigenvalues --- 0.01549 0.02160 0.02170 0.02175 0.02179 Eigenvalues --- 0.02182 0.02185 0.02192 0.02195 0.05252 Eigenvalues --- 0.05557 0.05650 0.05985 0.08367 0.10334 Eigenvalues --- 0.11342 0.13485 0.13701 0.14984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16602 0.19966 0.21017 0.21989 Eigenvalues --- 0.21997 0.22103 0.23488 0.24668 0.25566 Eigenvalues --- 0.29114 0.30179 0.32360 0.33266 0.33513 Eigenvalues --- 0.34089 0.34333 0.34414 0.34655 0.35249 Eigenvalues --- 0.35268 0.35455 0.35613 0.35683 0.42322 Eigenvalues --- 0.42750 0.43986 0.46458 0.46733 0.46995 Eigenvalues --- 0.47352 0.54662 0.70985 RFO step: Lambda=-2.77107471D-04 EMin= 2.29287902D-03 Quartic linear search produced a step of -0.09834. Iteration 1 RMS(Cart)= 0.02995323 RMS(Int)= 0.00040620 Iteration 2 RMS(Cart)= 0.00064119 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92451 -0.00249 -0.00035 -0.00691 -0.00726 2.91725 R2 2.83376 -0.00141 -0.00020 -0.00327 -0.00347 2.83030 R3 2.83300 -0.00334 0.00031 -0.01027 -0.00997 2.82303 R4 2.42351 0.00422 -0.00101 0.00832 0.00730 2.43081 R5 2.63263 -0.00093 -0.00041 -0.00053 -0.00094 2.63169 R6 2.64185 -0.00034 -0.00035 0.00041 0.00006 2.64190 R7 2.63423 0.00029 -0.00005 0.00070 0.00065 2.63488 R8 2.04642 0.00001 0.00019 -0.00057 -0.00037 2.04604 R9 2.62965 0.00001 0.00011 -0.00028 -0.00018 2.62948 R10 2.04992 -0.00016 0.00027 -0.00126 -0.00099 2.04894 R11 2.63581 -0.00014 0.00001 -0.00024 -0.00023 2.63557 R12 2.04822 0.00007 0.00033 -0.00084 -0.00051 2.04771 R13 2.62896 0.00020 0.00000 0.00039 0.00039 2.62936 R14 2.04969 -0.00009 0.00029 -0.00113 -0.00084 2.04885 R15 2.04659 -0.00006 -0.00004 -0.00002 -0.00006 2.04653 R16 1.82504 -0.00074 -0.00019 -0.00062 -0.00082 1.82423 R17 2.67627 0.00030 -0.00186 0.00643 0.00457 2.68084 R18 2.87540 -0.00077 0.00017 -0.00283 -0.00266 2.87274 R19 2.06860 0.00029 0.00031 -0.00021 0.00010 2.06869 R20 2.07778 -0.00077 0.00035 -0.00315 -0.00280 2.07497 R21 2.06615 -0.00004 0.00053 -0.00176 -0.00123 2.06492 R22 2.06605 -0.00007 0.00015 -0.00064 -0.00049 2.06556 R23 2.06576 -0.00004 0.00006 -0.00029 -0.00023 2.06553 A1 1.85044 -0.00161 -0.00085 -0.00477 -0.00559 1.84484 A2 1.78566 -0.00114 -0.00116 -0.00487 -0.00602 1.77964 A3 2.04548 -0.00027 -0.00060 -0.00334 -0.00396 2.04152 A4 1.80527 0.00181 0.00004 0.01169 0.01172 1.81699 A5 1.94072 0.00128 0.00139 0.00569 0.00706 1.94779 A6 2.01236 -0.00008 0.00095 -0.00343 -0.00255 2.00982 A7 2.08273 0.00007 -0.00080 0.00285 0.00205 2.08478 A8 2.13273 -0.00040 0.00055 -0.00311 -0.00255 2.13017 A9 2.06771 0.00033 0.00025 0.00025 0.00050 2.06820 A10 2.11235 -0.00016 -0.00017 -0.00023 -0.00040 2.11195 A11 2.05592 0.00070 -0.00137 0.00814 0.00677 2.06269 A12 2.11492 -0.00054 0.00154 -0.00791 -0.00637 2.10855 A13 2.09559 0.00008 0.00019 -0.00018 0.00001 2.09559 A14 2.09403 -0.00017 -0.00006 -0.00076 -0.00082 2.09321 A15 2.09357 0.00009 -0.00013 0.00094 0.00081 2.09438 A16 2.08393 -0.00010 -0.00027 0.00066 0.00038 2.08432 A17 2.10035 0.00008 0.00017 -0.00028 -0.00011 2.10024 A18 2.09890 0.00003 0.00011 -0.00038 -0.00027 2.09863 A19 2.09837 -0.00012 0.00006 -0.00054 -0.00048 2.09788 A20 2.09232 0.00012 -0.00010 0.00079 0.00069 2.09301 A21 2.09249 0.00001 0.00004 -0.00024 -0.00020 2.09229 A22 2.10843 -0.00002 -0.00005 0.00005 -0.00001 2.10842 A23 2.08250 0.00025 -0.00093 0.00432 0.00339 2.08589 A24 2.09226 -0.00023 0.00098 -0.00437 -0.00339 2.08887 A25 1.77811 -0.00086 -0.00373 0.00686 0.00313 1.78124 A26 2.00477 -0.00186 -0.00302 0.00278 -0.00025 2.00453 A27 1.90366 -0.00061 -0.00078 -0.00088 -0.00166 1.90200 A28 1.92137 0.00012 -0.00073 0.00083 0.00009 1.92147 A29 1.92591 -0.00019 0.00015 -0.00291 -0.00276 1.92315 A30 1.92693 0.00001 0.00065 -0.00219 -0.00154 1.92539 A31 1.91445 0.00067 0.00039 0.00364 0.00404 1.91849 A32 1.87148 0.00002 0.00034 0.00154 0.00188 1.87336 A33 1.92950 -0.00058 0.00032 -0.00510 -0.00478 1.92472 A34 1.93784 0.00005 -0.00020 0.00121 0.00101 1.93885 A35 1.93348 0.00048 -0.00051 0.00480 0.00429 1.93777 A36 1.88598 0.00016 0.00037 -0.00126 -0.00090 1.88508 A37 1.88907 -0.00001 0.00037 -0.00183 -0.00145 1.88762 A38 1.88629 -0.00009 -0.00034 0.00211 0.00176 1.88805 D1 2.24110 -0.00025 -0.00126 0.01527 0.01401 2.25511 D2 -0.89285 -0.00023 -0.00067 0.01503 0.01436 -0.87849 D3 -2.15601 0.00077 -0.00190 0.02464 0.02273 -2.13328 D4 0.99322 0.00080 -0.00131 0.02440 0.02309 1.01631 D5 0.06321 -0.00044 -0.00199 0.01401 0.01202 0.07524 D6 -3.07074 -0.00042 -0.00140 0.01377 0.01238 -3.05837 D7 -2.23117 -0.00032 0.00583 -0.05431 -0.04848 -2.27965 D8 2.18002 0.00080 0.00737 -0.05174 -0.04433 2.13569 D9 0.01014 -0.00096 0.00540 -0.05815 -0.05280 -0.04266 D10 3.11419 -0.00018 -0.01006 -0.03101 -0.04105 3.07314 D11 -1.24854 -0.00171 -0.01134 -0.03404 -0.04539 -1.29393 D12 0.87387 0.00110 -0.00901 -0.02071 -0.02974 0.84414 D13 -3.13471 0.00004 0.00053 0.00006 0.00059 -3.13412 D14 0.00626 0.00002 0.00043 -0.00009 0.00034 0.00660 D15 -0.00047 0.00001 -0.00004 0.00028 0.00024 -0.00023 D16 3.14049 -0.00000 -0.00014 0.00013 -0.00001 3.14048 D17 3.13462 -0.00005 -0.00047 -0.00102 -0.00149 3.13312 D18 -0.00522 -0.00004 -0.00045 -0.00056 -0.00101 -0.00623 D19 0.00060 -0.00003 0.00012 -0.00127 -0.00115 -0.00055 D20 -3.13924 -0.00001 0.00014 -0.00081 -0.00067 -3.13990 D21 0.00023 0.00000 -0.00006 0.00042 0.00036 0.00059 D22 -3.14127 0.00000 0.00001 0.00009 0.00011 -3.14116 D23 -3.14072 0.00002 0.00005 0.00057 0.00061 -3.14010 D24 0.00097 0.00001 0.00012 0.00024 0.00036 0.00134 D25 -0.00010 0.00000 0.00007 -0.00013 -0.00005 -0.00016 D26 3.14084 -0.00000 0.00008 -0.00029 -0.00021 3.14062 D27 3.14139 0.00000 -0.00000 0.00020 0.00020 3.14159 D28 -0.00085 0.00000 0.00001 0.00003 0.00004 -0.00082 D29 0.00023 -0.00002 0.00001 -0.00086 -0.00085 -0.00062 D30 3.14039 -0.00000 -0.00003 -0.00010 -0.00013 3.14026 D31 -3.14071 -0.00002 0.00000 -0.00069 -0.00069 -3.14140 D32 -0.00055 -0.00000 -0.00004 0.00006 0.00002 -0.00052 D33 -0.00049 0.00003 -0.00011 0.00158 0.00147 0.00098 D34 3.13934 0.00002 -0.00013 0.00112 0.00099 3.14033 D35 -3.14065 0.00002 -0.00006 0.00082 0.00076 -3.13990 D36 -0.00082 0.00000 -0.00009 0.00036 0.00027 -0.00055 D37 -2.94972 -0.00013 0.00257 -0.02482 -0.02225 -2.97197 D38 -0.83299 -0.00043 0.00243 -0.02757 -0.02514 -0.85813 D39 1.22931 -0.00045 0.00249 -0.02695 -0.02447 1.20484 D40 -3.12551 0.00001 -0.00045 0.00101 0.00055 -3.12496 D41 -1.03247 -0.00014 0.00009 -0.00315 -0.00306 -1.03553 D42 1.06359 0.00010 -0.00080 0.00350 0.00271 1.06630 D43 1.04432 0.00025 0.00054 0.00192 0.00246 1.04678 D44 3.13737 0.00010 0.00109 -0.00224 -0.00115 3.13621 D45 -1.04975 0.00034 0.00020 0.00442 0.00462 -1.04514 D46 -1.01434 -0.00020 -0.00051 -0.00087 -0.00139 -1.01573 D47 1.07870 -0.00035 0.00003 -0.00503 -0.00500 1.07370 D48 -3.10842 -0.00011 -0.00086 0.00163 0.00077 -3.10765 Item Value Threshold Converged? Maximum Force 0.004220 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.106062 0.001800 NO RMS Displacement 0.030034 0.001200 NO Predicted change in Energy=-1.481506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022931 -0.006011 0.008879 2 6 0 0.020240 -0.007700 1.552617 3 6 0 1.231714 -0.001015 2.239428 4 6 0 1.267227 -0.011242 3.633254 5 6 0 0.081236 -0.029114 4.360759 6 6 0 -1.137938 -0.036460 3.683480 7 6 0 -1.165889 -0.025245 2.292410 8 1 0 -2.117271 -0.032257 1.775046 9 1 0 -2.066925 -0.051626 4.242273 10 1 0 0.103811 -0.038022 5.444086 11 1 0 2.220283 -0.005397 4.150213 12 1 0 2.147156 0.011520 1.661424 13 8 0 -0.880942 -1.128344 -0.399253 14 1 0 -0.339216 -1.598897 -1.045002 15 8 0 -0.763454 1.225796 -0.300867 16 6 0 -0.857535 1.541823 -1.680655 17 6 0 -1.466656 2.926588 -1.830219 18 1 0 -1.564638 3.185054 -2.887387 19 1 0 -2.460947 2.969778 -1.378246 20 1 0 -0.841079 3.684044 -1.351025 21 1 0 0.134749 1.511214 -2.141976 22 1 0 -1.481598 0.800777 -2.197438 23 8 0 1.167637 -0.084533 -0.572605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543742 0.000000 3 C 2.537031 1.392631 0.000000 4 C 3.832022 2.425704 1.394316 0.000000 5 C 4.352332 2.808886 2.413387 1.391459 0.000000 6 C 3.853730 2.425444 2.775210 2.405821 1.394685 7 C 2.574525 1.398035 2.398311 2.778149 2.415244 8 H 2.774978 2.149193 3.381172 3.861114 3.394017 9 H 4.721356 3.404766 3.859400 3.389558 2.151544 10 H 5.435903 3.892484 3.397554 2.152525 1.083599 11 H 4.688178 3.404072 2.151370 1.084250 2.149515 12 H 2.691383 2.129784 1.082719 2.159377 3.399425 13 O 1.497728 2.424411 3.563260 4.703579 4.979137 14 H 1.943991 3.067368 3.975994 5.194939 5.644754 15 O 1.493885 2.360316 3.455265 4.596872 4.900924 16 C 2.454697 3.691282 4.702378 5.929946 6.312513 17 C 3.768459 4.718526 5.693336 6.778975 7.032805 18 H 4.592562 5.693782 6.652431 7.794519 8.097864 19 H 4.116926 4.859179 5.962290 6.921047 6.956452 20 H 4.026457 4.775142 5.546844 6.553101 6.874786 21 H 2.634512 3.996277 4.763073 6.078953 6.682892 22 H 2.789686 4.119717 5.262196 6.497106 6.792725 23 O 1.286328 2.416401 2.814003 4.207677 5.051873 6 7 8 9 10 6 C 0.000000 7 C 1.391396 0.000000 8 H 2.145048 1.082978 0.000000 9 H 1.084203 2.148145 2.467817 0.000000 10 H 2.154455 3.397847 4.288950 2.481257 0.000000 11 H 3.390642 3.862382 4.945353 4.288446 2.480852 12 H 3.857830 3.372798 4.266165 4.941988 4.299564 13 O 4.234024 2.922853 2.730841 4.910157 6.025210 14 H 5.043581 3.781281 3.683546 5.773587 6.688862 15 O 4.196254 2.907256 2.779376 4.896015 5.945912 16 C 5.598531 4.282059 4.000817 6.251622 7.360845 17 C 6.268060 5.079354 4.709140 6.790084 8.010667 18 H 7.330519 6.106988 5.691641 7.846046 9.087650 19 H 6.033978 4.911318 4.367331 6.393307 7.884736 20 H 6.267098 5.209505 5.021144 6.836879 7.805135 21 H 6.160435 4.869922 4.774616 6.931701 7.742702 22 H 5.950148 4.576103 4.108364 6.522199 7.849204 23 O 4.840686 3.695561 4.037923 5.800563 6.110193 11 12 13 14 15 11 H 0.000000 12 H 2.489921 0.000000 13 O 5.619275 3.836020 0.000000 14 H 6.006708 4.012509 0.965339 0.000000 15 O 5.498240 3.714391 2.359122 2.951712 0.000000 16 C 6.772436 4.747577 2.961812 3.246048 1.418640 17 C 7.612859 5.809374 4.339723 4.729450 2.392928 18 H 8.604210 6.673860 5.026296 5.270884 3.342255 19 H 7.831312 6.263025 4.499938 5.048324 2.661522 20 H 7.297091 5.611758 4.905765 5.315541 2.674292 21 H 6.800089 4.556832 3.322044 3.331784 2.068312 22 H 7.392328 5.355520 2.704767 2.896822 2.072041 23 O 4.839354 2.441223 2.305703 2.187935 2.349451 16 17 18 19 20 16 C 0.000000 17 C 1.520188 0.000000 18 H 2.157870 1.092707 0.000000 19 H 2.168279 1.093050 1.768394 0.000000 20 H 2.167495 1.093029 1.770010 1.770562 0.000000 21 H 1.094706 2.159855 2.499058 3.073813 2.509787 22 H 1.098029 2.157347 2.483485 2.516896 3.072443 23 O 2.823851 4.193798 4.849097 4.810872 4.340858 21 22 23 21 H 0.000000 22 H 1.766458 0.000000 23 O 2.464994 3.231455 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 0.666880 0.754175 0.245171 2 6 0 -0.772356 0.222340 0.075193 3 6 0 -1.648851 0.881239 -0.783312 4 6 0 -2.958424 0.434213 -0.954493 5 6 0 -3.408924 -0.685648 -0.262308 6 6 0 -2.540001 -1.353157 0.600566 7 6 0 -1.234185 -0.902036 0.765841 8 1 0 -0.566906 -1.426025 1.438907 9 1 0 -2.882919 -2.225869 1.144880 10 1 0 -4.426069 -1.036269 -0.391406 11 1 0 -3.626010 0.960255 -1.627700 12 1 0 -1.286158 1.752021 -1.314793 13 8 0 0.884450 0.869761 1.722496 14 1 0 1.237154 1.764567 1.804977 15 8 0 1.484164 -0.431735 -0.151512 16 6 0 2.884983 -0.208985 -0.176584 17 6 0 3.564500 -1.406473 -0.820982 18 1 0 4.647831 -1.264422 -0.835994 19 1 0 3.351726 -2.324494 -0.267158 20 1 0 3.224647 -1.542995 -1.850824 21 1 0 3.110686 0.703522 -0.737628 22 1 0 3.264565 -0.067857 0.844038 23 8 0 0.960101 1.848670 -0.363716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7934747 0.5520861 0.5133859 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 697.1196422564 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 : On-the-fly selection. 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.006270 0.000655 0.001025 Ang= 0.73 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= 9926283. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1818 1655. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-14 for 1716 1694. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -575.563350460 A.U. after 11 cycles NFock= 11 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 -0.003465827 0.001002749 -0.000561730 2 6 0.000142759 -0.000431441 0.000158819 3 6 -0.000542495 0.000080368 -0.000394653 4 6 -0.000452836 0.000027999 0.000062410 5 6 0.000008697 -0.000031397 0.000050574 6 6 0.000288851 0.000082406 -0.000040365 7 6 0.000176353 -0.000070560 0.000043083 8 1 0.000142128 -0.000020823 -0.000113068 9 1 -0.000186836 -0.000008669 0.000103074 10 1 -0.000019183 -0.000010060 0.000293682 11 1 0.000178345 0.000013308 0.000051811 12 1 -0.000032197 -0.000088163 -0.000147057 13 8 0.000853365 0.000739371 0.000721839 14 1 0.000219171 0.000605957 0.000008673 15 8 0.001267975 -0.000501216 0.000417427 16 6 0.000087030 -0.000299868 -0.000501625 17 6 -0.000172851 -0.000352341 0.000709786 18 1 0.000019439 0.000099456 -0.000480774 19 1 -0.000068425 0.000074523 0.000062260 20 1 0.000018005 -0.000092683 0.000027257 21 1 0.000241274 -0.000038592 0.000359384 22 1 -0.000006335 -0.000275348 0.000114089 23 8 0.001303593 -0.000504975 -0.000944895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465827 RMS 0.000580314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997242 RMS 0.000402859 Search for a local minimum. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-04 DEPred=-1.48D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.7998D-01 Trust test= 1.14D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00219 0.00298 0.00452 0.00468 0.01297 Eigenvalues --- 0.01381 0.02162 0.02170 0.02176 0.02180 Eigenvalues --- 0.02183 0.02185 0.02193 0.02196 0.05264 Eigenvalues --- 0.05539 0.05680 0.05935 0.08718 0.10652 Eigenvalues --- 0.11344 0.13614 0.14610 0.15859 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16562 0.16750 0.19789 0.21014 0.21995 Eigenvalues --- 0.22024 0.22078 0.23640 0.24601 0.26276 Eigenvalues --- 0.28657 0.29735 0.30617 0.32943 0.33826 Eigenvalues --- 0.34164 0.34325 0.34416 0.34704 0.35252 Eigenvalues --- 0.35299 0.35518 0.35652 0.36039 0.42323 Eigenvalues --- 0.42645 0.45192 0.46459 0.46734 0.47022 Eigenvalues --- 0.47571 0.54582 0.67717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.68316935D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.88899 -0.88899 Iteration 1 RMS(Cart)= 0.02241630 RMS(Int)= 0.00056332 Iteration 2 RMS(Cart)= 0.00072896 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91725 0.00006 -0.00646 0.00297 -0.00348 2.91377 R2 2.83030 -0.00185 -0.00308 -0.00576 -0.00884 2.82145 R3 2.82303 -0.00200 -0.00886 -0.00490 -0.01376 2.80928 R4 2.43081 0.00162 0.00649 0.00160 0.00809 2.43890 R5 2.63169 -0.00070 -0.00083 -0.00114 -0.00197 2.62972 R6 2.64190 -0.00018 0.00005 -0.00015 -0.00009 2.64181 R7 2.63488 0.00032 0.00058 0.00070 0.00127 2.63615 R8 2.04604 0.00005 -0.00033 0.00008 -0.00025 2.04579 R9 2.62948 -0.00002 -0.00016 -0.00006 -0.00021 2.62926 R10 2.04894 0.00018 -0.00088 0.00064 -0.00023 2.04870 R11 2.63557 -0.00007 -0.00021 -0.00005 -0.00025 2.63532 R12 2.04771 0.00029 -0.00045 0.00081 0.00035 2.04806 R13 2.62936 0.00019 0.00035 0.00039 0.00074 2.63009 R14 2.04885 0.00021 -0.00075 0.00066 -0.00009 2.04876 R15 2.04653 -0.00007 -0.00006 -0.00019 -0.00025 2.04628 R16 1.82423 -0.00018 -0.00073 0.00008 -0.00065 1.82358 R17 2.68084 -0.00050 0.00406 -0.00066 0.00341 2.68425 R18 2.87274 -0.00019 -0.00236 -0.00014 -0.00250 2.87024 R19 2.06869 0.00006 0.00009 -0.00017 -0.00008 2.06861 R20 2.07497 0.00014 -0.00249 0.00099 -0.00150 2.07348 R21 2.06492 0.00049 -0.00109 0.00154 0.00044 2.06536 R22 2.06556 0.00010 -0.00044 0.00034 -0.00009 2.06547 R23 2.06553 -0.00005 -0.00021 -0.00016 -0.00037 2.06516 A1 1.84484 -0.00031 -0.00497 -0.00002 -0.00498 1.83986 A2 1.77964 0.00039 -0.00536 0.00752 0.00217 1.78181 A3 2.04152 0.00027 -0.00352 0.00420 0.00066 2.04218 A4 1.81699 0.00004 0.01042 -0.00381 0.00659 1.82358 A5 1.94779 -0.00029 0.00628 -0.00825 -0.00200 1.94579 A6 2.00982 -0.00009 -0.00227 0.00057 -0.00176 2.00806 A7 2.08478 -0.00001 0.00182 0.00035 0.00217 2.08695 A8 2.13017 0.00013 -0.00227 0.00093 -0.00134 2.12883 A9 2.06820 -0.00011 0.00044 -0.00126 -0.00082 2.06739 A10 2.11195 0.00008 -0.00036 0.00060 0.00024 2.11219 A11 2.06269 -0.00019 0.00602 -0.00182 0.00420 2.06689 A12 2.10855 0.00011 -0.00566 0.00122 -0.00445 2.10410 A13 2.09559 0.00016 0.00001 0.00076 0.00077 2.09637 A14 2.09321 -0.00013 -0.00073 -0.00054 -0.00127 2.09194 A15 2.09438 -0.00003 0.00072 -0.00023 0.00049 2.09488 A16 2.08432 -0.00032 0.00034 -0.00138 -0.00104 2.08328 A17 2.10024 0.00018 -0.00010 0.00076 0.00066 2.10090 A18 2.09863 0.00014 -0.00024 0.00061 0.00037 2.09900 A19 2.09788 0.00001 -0.00043 0.00028 -0.00015 2.09773 A20 2.09301 -0.00000 0.00061 -0.00018 0.00043 2.09344 A21 2.09229 -0.00001 -0.00018 -0.00009 -0.00028 2.09201 A22 2.10842 0.00019 -0.00001 0.00099 0.00099 2.10941 A23 2.08589 -0.00026 0.00302 -0.00177 0.00125 2.08714 A24 2.08887 0.00008 -0.00301 0.00077 -0.00224 2.08663 A25 1.78124 -0.00103 0.00278 -0.00461 -0.00183 1.77940 A26 2.00453 -0.00169 -0.00022 -0.00479 -0.00501 1.99952 A27 1.90200 -0.00033 -0.00147 -0.00118 -0.00265 1.89935 A28 1.92147 -0.00020 0.00008 -0.00267 -0.00259 1.91888 A29 1.92315 0.00000 -0.00246 -0.00086 -0.00331 1.91983 A30 1.92539 0.00041 -0.00137 0.00375 0.00237 1.92776 A31 1.91849 0.00013 0.00359 -0.00017 0.00341 1.92191 A32 1.87336 -0.00001 0.00167 0.00118 0.00283 1.87619 A33 1.92472 -0.00004 -0.00425 0.00096 -0.00329 1.92143 A34 1.93885 0.00012 0.00090 0.00101 0.00190 1.94075 A35 1.93777 -0.00014 0.00381 -0.00215 0.00166 1.93943 A36 1.88508 0.00001 -0.00080 0.00052 -0.00028 1.88480 A37 1.88762 0.00006 -0.00129 0.00015 -0.00113 1.88649 A38 1.88805 -0.00001 0.00157 -0.00047 0.00108 1.88913 D1 2.25511 -0.00015 0.01245 0.00533 0.01779 2.27290 D2 -0.87849 -0.00017 0.01277 0.00313 0.01590 -0.86259 D3 -2.13328 -0.00007 0.02021 0.00395 0.02415 -2.10913 D4 1.01631 -0.00008 0.02052 0.00175 0.02226 1.03857 D5 0.07524 0.00030 0.01069 0.01332 0.02402 0.09925 D6 -3.05837 0.00029 0.01100 0.01112 0.02213 -3.03624 D7 -2.27965 -0.00002 -0.04310 -0.03601 -0.07912 -2.35877 D8 2.13569 -0.00035 -0.03941 -0.04282 -0.08218 2.05351 D9 -0.04266 -0.00010 -0.04694 -0.03622 -0.08320 -0.12586 D10 3.07314 0.00037 -0.03649 0.06429 0.02781 3.10095 D11 -1.29393 0.00018 -0.04035 0.06564 0.02528 -1.26865 D12 0.84414 -0.00021 -0.02644 0.05289 0.02645 0.87058 D13 -3.13412 -0.00004 0.00053 -0.00319 -0.00266 -3.13678 D14 0.00660 -0.00006 0.00030 -0.00408 -0.00379 0.00281 D15 -0.00023 -0.00002 0.00021 -0.00106 -0.00085 -0.00108 D16 3.14048 -0.00004 -0.00001 -0.00195 -0.00197 3.13851 D17 3.13312 0.00004 -0.00133 0.00363 0.00230 3.13542 D18 -0.00623 0.00003 -0.00090 0.00288 0.00199 -0.00424 D19 -0.00055 0.00003 -0.00102 0.00144 0.00042 -0.00014 D20 -3.13990 0.00001 -0.00059 0.00070 0.00011 -3.13980 D21 0.00059 0.00001 0.00032 0.00055 0.00087 0.00146 D22 -3.14116 0.00000 0.00010 0.00014 0.00023 -3.14092 D23 -3.14010 0.00003 0.00055 0.00147 0.00201 -3.13809 D24 0.00134 0.00002 0.00032 0.00106 0.00138 0.00272 D25 -0.00016 -0.00000 -0.00005 -0.00039 -0.00044 -0.00060 D26 3.14062 -0.00001 -0.00019 -0.00045 -0.00064 3.13998 D27 3.14159 0.00000 0.00017 0.00002 0.00019 -3.14140 D28 -0.00082 -0.00000 0.00003 -0.00004 -0.00001 -0.00083 D29 -0.00062 0.00001 -0.00075 0.00077 0.00002 -0.00060 D30 3.14026 -0.00001 -0.00012 -0.00026 -0.00038 3.13988 D31 -3.14140 0.00001 -0.00061 0.00083 0.00022 -3.14118 D32 -0.00052 -0.00000 0.00002 -0.00020 -0.00018 -0.00070 D33 0.00098 -0.00002 0.00131 -0.00131 -0.00001 0.00097 D34 3.14033 -0.00001 0.00088 -0.00057 0.00031 3.14064 D35 -3.13990 -0.00000 0.00067 -0.00028 0.00039 -3.13951 D36 -0.00055 0.00001 0.00024 0.00046 0.00070 0.00016 D37 -2.97197 -0.00040 -0.01978 -0.02165 -0.04142 -3.01339 D38 -0.85813 -0.00023 -0.02235 -0.01944 -0.04179 -0.89992 D39 1.20484 -0.00036 -0.02175 -0.02016 -0.04191 1.16293 D40 -3.12496 -0.00007 0.00049 -0.00219 -0.00170 -3.12666 D41 -1.03553 -0.00000 -0.00272 -0.00026 -0.00298 -1.03851 D42 1.06630 -0.00003 0.00241 -0.00162 0.00080 1.06710 D43 1.04678 0.00013 0.00219 -0.00048 0.00171 1.04850 D44 3.13621 0.00020 -0.00102 0.00146 0.00044 3.13665 D45 -1.04514 0.00017 0.00411 0.00010 0.00421 -1.04092 D46 -1.01573 -0.00019 -0.00123 -0.00410 -0.00534 -1.02107 D47 1.07370 -0.00012 -0.00444 -0.00216 -0.00662 1.06709 D48 -3.10765 -0.00015 0.00069 -0.00353 -0.00284 -3.11049 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.116080 0.001800 NO RMS Displacement 0.022460 0.001200 NO Predicted change in Energy=-8.669295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025641 0.000933 0.012958 2 6 0 0.023733 -0.006625 1.554837 3 6 0 1.233132 0.000308 2.243182 4 6 0 1.266664 -0.011981 3.637714 5 6 0 0.080316 -0.033255 4.364328 6 6 0 -1.137570 -0.041384 3.685021 7 6 0 -1.162963 -0.027583 2.293535 8 1 0 -2.114417 -0.034973 1.776586 9 1 0 -2.067675 -0.059548 4.241770 10 1 0 0.101469 -0.044373 5.447850 11 1 0 2.219513 -0.005660 4.154793 12 1 0 2.151846 0.013607 1.670659 13 8 0 -0.894029 -1.103885 -0.390498 14 1 0 -0.390587 -1.537470 -1.090332 15 8 0 -0.729856 1.244095 -0.293252 16 6 0 -0.842958 1.540437 -1.677827 17 6 0 -1.470757 2.914495 -1.835250 18 1 0 -1.581577 3.157422 -2.895075 19 1 0 -2.461465 2.951416 -1.375051 20 1 0 -0.850072 3.686297 -1.373340 21 1 0 0.145769 1.515615 -2.146965 22 1 0 -1.462756 0.783229 -2.174230 23 8 0 1.171495 -0.100389 -0.572216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541899 0.000000 3 C 2.536125 1.391586 0.000000 4 C 3.831339 2.425548 1.394990 0.000000 5 C 4.351848 2.810187 2.414410 1.391346 0.000000 6 C 3.852129 2.426420 2.775043 2.404879 1.394550 7 C 2.571891 1.397985 2.396787 2.776716 2.415359 8 H 2.773360 2.149805 3.380095 3.859539 3.393121 9 H 4.718950 3.405349 3.859180 3.388948 2.151645 10 H 5.435610 3.893972 3.398905 2.152980 1.083785 11 H 4.686994 3.403119 2.151102 1.084127 2.149612 12 H 2.696086 2.131359 1.082587 2.157199 3.398425 13 O 1.493048 2.414663 3.560945 4.699717 4.970309 14 H 1.938344 3.084164 4.014168 5.237177 5.677828 15 O 1.486605 2.355341 3.440033 4.584356 4.897046 16 C 2.446077 3.687095 4.696430 5.925832 6.311623 17 C 3.760841 4.717958 5.695358 6.783147 7.037743 18 H 4.582928 5.691214 6.655196 7.799674 8.101928 19 H 4.100929 4.848758 5.954048 6.914368 6.950495 20 H 4.033684 4.793269 5.568256 6.577879 6.900835 21 H 2.640825 4.004428 4.769895 6.087074 6.693297 22 H 2.758823 4.091388 5.233957 6.469991 6.767604 23 O 1.290610 2.418782 2.817873 4.211934 5.056150 6 7 8 9 10 6 C 0.000000 7 C 1.391786 0.000000 8 H 2.143921 1.082846 0.000000 9 H 1.084157 2.148290 2.465750 0.000000 10 H 2.154714 3.398349 4.288172 2.481944 0.000000 11 H 3.389980 3.860817 4.943650 4.288410 2.481856 12 H 3.857581 3.373075 4.267855 4.941693 4.298207 13 O 4.218777 2.904270 2.707060 4.891421 6.016635 14 H 5.059669 3.785086 3.667193 5.781712 6.724529 15 O 4.200636 2.914826 2.799510 4.904658 5.942349 16 C 5.599025 4.281682 4.003934 6.253120 7.360627 17 C 6.270695 5.079116 4.707337 6.792011 8.016879 18 H 7.329881 6.102553 5.683284 7.843452 9.093323 19 H 6.026099 4.900924 4.355660 6.385112 7.880061 20 H 6.290093 5.228458 5.036711 6.858817 7.832749 21 H 6.171163 4.879782 4.786127 6.942363 7.753498 22 H 5.925922 4.550628 4.086938 6.499328 7.824821 23 O 4.843483 3.696962 4.039600 5.802444 6.114678 11 12 13 14 15 11 H 0.000000 12 H 2.485130 0.000000 13 O 5.617821 3.843763 0.000000 14 H 6.055609 4.061143 0.964996 0.000000 15 O 5.481402 3.698007 2.355721 2.913339 0.000000 16 C 6.766727 4.744726 2.941473 3.165959 1.420443 17 C 7.617481 5.816340 4.308979 4.641299 2.391010 18 H 8.611272 6.683408 4.990427 5.168903 3.340019 19 H 7.825281 6.260168 4.457765 4.951736 2.661522 20 H 7.322100 5.636142 4.890169 5.251567 2.673087 21 H 6.806382 4.566687 3.320864 3.274977 2.068017 22 H 7.364644 5.332995 2.658261 2.776693 2.070656 23 O 4.842719 2.450423 2.303566 2.184891 2.345335 16 17 18 19 20 16 C 0.000000 17 C 1.518864 0.000000 18 H 2.154505 1.092942 0.000000 19 H 2.168433 1.093000 1.768365 0.000000 20 H 2.167367 1.092836 1.769318 1.771056 0.000000 21 H 1.094663 2.160368 2.497783 3.074906 2.510390 22 H 1.097237 2.158069 2.484054 2.517368 3.073208 23 O 2.823598 4.203127 4.856789 4.812115 4.366637 21 22 23 21 H 0.000000 22 H 1.767621 0.000000 23 O 2.478591 3.207258 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 0.667825 0.745164 0.253562 2 6 0 -0.772134 0.222386 0.078424 3 6 0 -1.648499 0.894280 -0.768368 4 6 0 -2.959399 0.451075 -0.944737 5 6 0 -3.411557 -0.677723 -0.268562 6 6 0 -2.542324 -1.358413 0.583415 7 6 0 -1.235398 -0.910970 0.753147 8 1 0 -0.569462 -1.446849 1.417917 9 1 0 -2.885219 -2.238157 1.116209 10 1 0 -4.429616 -1.024890 -0.401310 11 1 0 -3.626052 0.988562 -1.609576 12 1 0 -1.290141 1.773565 -1.288398 13 8 0 0.888973 0.812489 1.728606 14 1 0 1.311780 1.674195 1.828174 15 8 0 1.478048 -0.419227 -0.191104 16 6 0 2.881340 -0.199267 -0.184267 17 6 0 3.567512 -1.391952 -0.827400 18 1 0 4.651283 -1.250897 -0.819299 19 1 0 3.343216 -2.315424 -0.287458 20 1 0 3.249343 -1.516758 -1.865419 21 1 0 3.118028 0.718949 -0.731211 22 1 0 3.235930 -0.070252 0.846048 23 8 0 0.958818 1.864297 -0.319622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8049070 0.5522531 0.5136496 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 697.6810513152 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 : On-the-fly selection. 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999954 -0.009537 -0.000229 0.000305 Ang= -1.09 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= 10035723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1818 1120. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 4.74D-15 for 1758 1704. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -575.563434979 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.000707009 -0.000295131 -0.000831078 2 6 0.000004615 -0.000265478 0.000691145 3 6 0.000281540 0.000067348 0.000766142 4 6 -0.000446540 -0.000016809 -0.000272872 5 6 0.000072699 -0.000001496 0.000041174 6 6 0.000298091 0.000003480 -0.000398807 7 6 -0.000107203 0.000058831 0.000569946 8 1 0.000155231 -0.000001136 -0.000330653 9 1 -0.000205402 -0.000005870 0.000112215 10 1 0.000002741 0.000005779 0.000162006 11 1 0.000220818 0.000012298 0.000143492 12 1 -0.000189002 -0.000038397 -0.000536383 13 8 0.000210271 -0.000030362 0.000359173 14 1 0.000378030 0.000014961 -0.000237584 15 8 0.000344232 0.000685483 -0.000660658 16 6 0.000385980 -0.000071653 0.000912956 17 6 -0.000327040 -0.000039916 -0.000301587 18 1 -0.000090002 0.000286889 -0.000357257 19 1 -0.000001336 -0.000026350 0.000136448 20 1 0.000075862 -0.000114346 0.000159359 21 1 0.000069129 0.000095035 0.000015156 22 1 -0.000129477 -0.000163149 -0.000249608 23 8 -0.000296228 -0.000160011 0.000107273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912956 RMS 0.000320467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933348 RMS 0.000217577 Search for a local minimum. Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.45D-05 DEPred=-8.67D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 8.4853D-01 5.2603D-01 Trust test= 9.75D-01 RLast= 1.75D-01 DXMaxT set to 5.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00245 0.00468 0.00529 0.01070 Eigenvalues --- 0.01380 0.02162 0.02170 0.02176 0.02180 Eigenvalues --- 0.02183 0.02185 0.02193 0.02195 0.05282 Eigenvalues --- 0.05623 0.05700 0.05915 0.08657 0.10361 Eigenvalues --- 0.11442 0.13680 0.15221 0.15962 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16066 Eigenvalues --- 0.16497 0.17705 0.19787 0.21048 0.22005 Eigenvalues --- 0.22043 0.22055 0.23691 0.25095 0.26023 Eigenvalues --- 0.29574 0.30413 0.31239 0.33144 0.33871 Eigenvalues --- 0.34153 0.34341 0.34416 0.34858 0.35253 Eigenvalues --- 0.35324 0.35520 0.35661 0.36491 0.42316 Eigenvalues --- 0.42626 0.44805 0.46462 0.46737 0.47045 Eigenvalues --- 0.47269 0.54822 0.68364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.33418539D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97450 0.50898 -0.48348 Iteration 1 RMS(Cart)= 0.01717915 RMS(Int)= 0.00018816 Iteration 2 RMS(Cart)= 0.00026691 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91377 0.00093 -0.00342 0.00448 0.00106 2.91483 R2 2.82145 -0.00037 -0.00145 -0.00108 -0.00253 2.81892 R3 2.80928 0.00047 -0.00447 0.00214 -0.00233 2.80695 R4 2.43890 -0.00030 0.00332 -0.00135 0.00198 2.44088 R5 2.62972 -0.00002 -0.00040 0.00004 -0.00036 2.62936 R6 2.64181 -0.00013 0.00003 -0.00016 -0.00013 2.64168 R7 2.63615 -0.00011 0.00028 -0.00014 0.00014 2.63628 R8 2.04579 0.00013 -0.00017 0.00029 0.00012 2.04591 R9 2.62926 -0.00000 -0.00008 0.00001 -0.00007 2.62920 R10 2.04870 0.00027 -0.00047 0.00078 0.00031 2.04901 R11 2.63532 0.00014 -0.00011 0.00025 0.00015 2.63546 R12 2.04806 0.00016 -0.00026 0.00050 0.00024 2.04830 R13 2.63009 -0.00012 0.00017 -0.00017 0.00000 2.63009 R14 2.04876 0.00023 -0.00041 0.00068 0.00027 2.04903 R15 2.04628 0.00002 -0.00002 0.00002 -0.00001 2.04627 R16 1.82358 0.00036 -0.00038 0.00067 0.00029 1.82387 R17 2.68425 -0.00032 0.00212 -0.00120 0.00092 2.68517 R18 2.87024 0.00029 -0.00122 0.00115 -0.00007 2.87017 R19 2.06861 0.00005 0.00005 -0.00004 0.00001 2.06863 R20 2.07348 0.00030 -0.00132 0.00133 0.00002 2.07349 R21 2.06536 0.00042 -0.00061 0.00126 0.00066 2.06602 R22 2.06547 0.00006 -0.00023 0.00026 0.00003 2.06550 R23 2.06516 0.00003 -0.00010 0.00007 -0.00004 2.06512 A1 1.83986 0.00011 -0.00258 0.00193 -0.00064 1.83922 A2 1.78181 0.00024 -0.00297 0.00470 0.00174 1.78354 A3 2.04218 -0.00018 -0.00193 0.00054 -0.00140 2.04078 A4 1.82358 0.00041 0.00550 -0.00090 0.00459 1.82817 A5 1.94579 -0.00032 0.00347 -0.00554 -0.00210 1.94369 A6 2.00806 -0.00014 -0.00119 -0.00006 -0.00128 2.00677 A7 2.08695 -0.00030 0.00094 -0.00096 -0.00002 2.08693 A8 2.12883 0.00029 -0.00120 0.00142 0.00022 2.12905 A9 2.06739 0.00000 0.00026 -0.00045 -0.00019 2.06720 A10 2.11219 0.00006 -0.00020 0.00040 0.00020 2.11239 A11 2.06689 -0.00060 0.00317 -0.00399 -0.00082 2.06607 A12 2.10410 0.00055 -0.00297 0.00359 0.00062 2.10472 A13 2.09637 -0.00001 -0.00002 0.00010 0.00009 2.09645 A14 2.09194 0.00001 -0.00037 0.00012 -0.00024 2.09170 A15 2.09488 -0.00000 0.00038 -0.00023 0.00015 2.09503 A16 2.08328 -0.00010 0.00021 -0.00055 -0.00034 2.08294 A17 2.10090 0.00004 -0.00007 0.00020 0.00013 2.10104 A18 2.09900 0.00007 -0.00014 0.00035 0.00021 2.09921 A19 2.09773 0.00007 -0.00023 0.00037 0.00014 2.09787 A20 2.09344 -0.00004 0.00032 -0.00029 0.00004 2.09348 A21 2.09201 -0.00003 -0.00009 -0.00009 -0.00018 2.09183 A22 2.10941 -0.00002 -0.00003 0.00013 0.00010 2.10952 A23 2.08714 -0.00036 0.00161 -0.00236 -0.00075 2.08639 A24 2.08663 0.00038 -0.00158 0.00223 0.00065 2.08728 A25 1.77940 -0.00046 0.00156 -0.00262 -0.00106 1.77834 A26 1.99952 0.00026 0.00001 0.00048 0.00049 2.00000 A27 1.89935 0.00000 -0.00073 0.00034 -0.00039 1.89896 A28 1.91888 -0.00004 0.00011 -0.00043 -0.00032 1.91856 A29 1.91983 0.00012 -0.00125 0.00103 -0.00021 1.91962 A30 1.92776 0.00007 -0.00080 0.00126 0.00045 1.92820 A31 1.92191 -0.00018 0.00187 -0.00200 -0.00013 1.92177 A32 1.87619 0.00003 0.00084 -0.00021 0.00061 1.87680 A33 1.92143 0.00040 -0.00223 0.00334 0.00112 1.92255 A34 1.94075 -0.00011 0.00044 -0.00057 -0.00014 1.94061 A35 1.93943 -0.00032 0.00203 -0.00293 -0.00090 1.93853 A36 1.88480 -0.00005 -0.00043 0.00070 0.00027 1.88507 A37 1.88649 0.00000 -0.00067 0.00056 -0.00011 1.88638 A38 1.88913 0.00007 0.00083 -0.00104 -0.00023 1.88890 D1 2.27290 -0.00037 0.00632 -0.01360 -0.00728 2.26562 D2 -0.86259 -0.00040 0.00654 -0.01568 -0.00914 -0.87173 D3 -2.10913 0.00020 0.01038 -0.01224 -0.00187 -2.11099 D4 1.03857 0.00017 0.01059 -0.01432 -0.00373 1.03484 D5 0.09925 0.00009 0.00520 -0.00825 -0.00305 0.09620 D6 -3.03624 0.00006 0.00542 -0.01033 -0.00491 -3.04115 D7 -2.35877 0.00026 -0.02142 0.00156 -0.01987 -2.37864 D8 2.05351 -0.00019 -0.01934 -0.00395 -0.02324 2.03027 D9 -0.12586 -0.00010 -0.02341 -0.00002 -0.02346 -0.14931 D10 3.10095 -0.00028 -0.02056 0.00265 -0.01789 3.08306 D11 -1.26865 0.00005 -0.02259 0.00610 -0.01649 -1.28515 D12 0.87058 -0.00014 -0.01505 -0.00155 -0.01661 0.85397 D13 -3.13678 -0.00002 0.00035 -0.00175 -0.00140 -3.13818 D14 0.00281 -0.00004 0.00026 -0.00257 -0.00231 0.00050 D15 -0.00108 0.00001 0.00014 0.00026 0.00040 -0.00068 D16 3.13851 -0.00001 0.00004 -0.00055 -0.00051 3.13800 D17 3.13542 0.00003 -0.00078 0.00223 0.00145 3.13687 D18 -0.00424 0.00002 -0.00054 0.00179 0.00126 -0.00299 D19 -0.00014 -0.00000 -0.00057 0.00018 -0.00039 -0.00053 D20 -3.13980 -0.00001 -0.00032 -0.00026 -0.00058 -3.14038 D21 0.00146 -0.00001 0.00015 -0.00038 -0.00023 0.00123 D22 -3.14092 -0.00001 0.00005 -0.00023 -0.00019 -3.14111 D23 -3.13809 0.00001 0.00025 0.00046 0.00070 -3.13739 D24 0.00272 0.00002 0.00014 0.00061 0.00074 0.00346 D25 -0.00060 0.00001 -0.00002 0.00006 0.00004 -0.00056 D26 3.13998 0.00001 -0.00009 0.00021 0.00012 3.14010 D27 -3.14140 0.00000 0.00009 -0.00009 0.00000 -3.14140 D28 -0.00083 0.00000 0.00002 0.00007 0.00008 -0.00074 D29 -0.00060 -0.00000 -0.00041 0.00038 -0.00003 -0.00063 D30 3.13988 0.00000 -0.00006 0.00017 0.00012 3.14000 D31 -3.14118 -0.00000 -0.00034 0.00022 -0.00012 -3.14130 D32 -0.00070 0.00000 0.00002 0.00002 0.00003 -0.00066 D33 0.00097 -0.00000 0.00071 -0.00050 0.00021 0.00119 D34 3.14064 0.00001 0.00047 -0.00006 0.00041 3.14104 D35 -3.13951 -0.00000 0.00036 -0.00029 0.00006 -3.13944 D36 0.00016 0.00000 0.00011 0.00014 0.00025 0.00041 D37 -3.01339 -0.00033 -0.00970 -0.01092 -0.02062 -3.03401 D38 -0.89992 -0.00026 -0.01109 -0.00942 -0.02051 -0.92042 D39 1.16293 -0.00018 -0.01076 -0.00931 -0.02008 1.14285 D40 -3.12666 -0.00005 0.00031 -0.00169 -0.00138 -3.12804 D41 -1.03851 0.00009 -0.00140 0.00101 -0.00040 -1.03891 D42 1.06710 -0.00010 0.00129 -0.00269 -0.00139 1.06571 D43 1.04850 -0.00005 0.00115 -0.00216 -0.00102 1.04748 D44 3.13665 0.00009 -0.00057 0.00053 -0.00004 3.13662 D45 -1.04092 -0.00011 0.00213 -0.00316 -0.00103 -1.04195 D46 -1.02107 -0.00001 -0.00053 -0.00143 -0.00197 -1.02304 D47 1.06709 0.00013 -0.00225 0.00126 -0.00099 1.06610 D48 -3.11049 -0.00007 0.00045 -0.00243 -0.00198 -3.11247 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.075601 0.001800 NO RMS Displacement 0.017195 0.001200 NO Predicted change in Energy=-2.383896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019031 -0.003216 0.013194 2 6 0 0.020638 -0.009364 1.555641 3 6 0 1.231487 -0.008016 2.241079 4 6 0 1.268464 -0.017537 3.635618 5 6 0 0.083939 -0.030080 4.365337 6 6 0 -1.135579 -0.032330 3.688760 7 6 0 -1.164244 -0.021349 2.297313 8 1 0 -2.116633 -0.023729 1.782051 9 1 0 -2.064655 -0.043567 4.247688 10 1 0 0.107711 -0.038902 5.448953 11 1 0 2.222904 -0.015842 4.150137 12 1 0 2.148514 -0.002153 1.665616 13 8 0 -0.898515 -1.109582 -0.385882 14 1 0 -0.403326 -1.531169 -1.099021 15 8 0 -0.732200 1.240643 -0.294698 16 6 0 -0.827029 1.546845 -1.679000 17 6 0 -1.480181 2.909109 -1.835411 18 1 0 -1.576770 3.161131 -2.894862 19 1 0 -2.479468 2.921286 -1.392739 20 1 0 -0.883754 3.688317 -1.354414 21 1 0 0.170238 1.546186 -2.130396 22 1 0 -1.422749 0.781671 -2.192395 23 8 0 1.165075 -0.107624 -0.573374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542460 0.000000 3 C 2.536443 1.391396 0.000000 4 C 3.831872 2.425580 1.395062 0.000000 5 C 4.352710 2.810486 2.414503 1.391310 0.000000 6 C 3.852760 2.426430 2.774774 2.404675 1.394627 7 C 2.572483 1.397915 2.396428 2.776534 2.415525 8 H 2.773146 2.149278 3.379476 3.859356 3.393512 9 H 4.719568 3.405398 3.859054 3.388951 2.151856 10 H 5.436600 3.894398 3.399159 2.153135 1.083913 11 H 4.687378 3.403150 2.151156 1.084292 2.149810 12 H 2.695403 2.130728 1.082650 2.157691 3.398785 13 O 1.491710 2.413469 3.556864 4.696895 4.970375 14 H 1.936505 3.089153 4.018567 5.244309 5.687698 15 O 1.485372 2.356488 3.441712 4.586181 4.898647 16 C 2.445818 3.688255 4.692771 5.923136 6.312730 17 C 3.761199 4.719023 5.699170 6.786197 7.038081 18 H 4.584371 5.693042 6.656402 7.800413 8.102609 19 H 4.095345 4.850998 5.962938 6.925897 6.959673 20 H 4.038909 4.791575 5.573571 6.577675 6.890461 21 H 2.649243 4.003621 4.759369 6.074393 6.684805 22 H 2.749437 4.093516 5.227262 6.468933 6.777381 23 O 1.291658 2.419110 2.816998 4.211225 5.056257 6 7 8 9 10 6 C 0.000000 7 C 1.391786 0.000000 8 H 2.144314 1.082841 0.000000 9 H 1.084301 2.148301 2.466264 0.000000 10 H 2.155016 3.398679 4.288836 2.482385 0.000000 11 H 3.390066 3.860798 4.943630 4.288758 2.482236 12 H 3.857368 3.372503 4.266791 4.941620 4.298822 13 O 4.221301 2.907645 2.713452 4.895533 6.016989 14 H 5.070066 3.793895 3.675374 5.793123 6.735280 15 O 4.201323 2.915099 2.797888 4.904885 5.944091 16 C 5.603735 4.287657 4.013559 6.259932 7.361797 17 C 6.267957 5.076101 4.700281 6.787046 8.017115 18 H 7.330547 6.103854 5.684039 7.843732 9.093786 19 H 6.029222 4.899530 4.345579 6.385674 7.890815 20 H 6.272180 5.213003 5.013650 6.834108 7.820548 21 H 6.169235 4.882890 4.796005 6.942768 7.743575 22 H 5.944161 4.568276 4.114166 6.524395 7.836189 23 O 4.844014 3.697839 4.040380 5.803266 6.114832 11 12 13 14 15 11 H 0.000000 12 H 2.485672 0.000000 13 O 5.613822 3.836591 0.000000 14 H 6.061928 4.061158 0.965150 0.000000 15 O 5.483425 3.699444 2.357866 2.904830 0.000000 16 C 6.761873 4.737057 2.955311 3.160707 1.420931 17 C 7.622005 5.822377 4.311536 4.627954 2.391036 18 H 8.611776 6.684465 4.999399 5.159428 3.341022 19 H 7.839802 6.270426 4.445342 4.921482 2.661428 20 H 7.326132 5.651089 4.894701 5.247768 2.671530 21 H 6.789585 4.551993 3.352412 3.295880 2.068222 22 H 7.358976 5.315313 2.667423 2.753892 2.070935 23 O 4.841383 2.447725 2.301624 2.182354 2.344171 16 17 18 19 20 16 C 0.000000 17 C 1.518827 0.000000 18 H 2.155540 1.093289 0.000000 19 H 2.168314 1.093014 1.768831 0.000000 20 H 2.166674 1.092816 1.769513 1.770906 0.000000 21 H 1.094670 2.160663 2.498899 3.075058 2.510334 22 H 1.097246 2.157946 2.485762 2.516755 3.072673 23 O 2.815698 4.206043 4.857137 4.809194 4.383708 21 22 23 21 H 0.000000 22 H 1.768032 0.000000 23 O 2.479739 3.179451 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 0.668415 0.743700 0.255411 2 6 0 -0.772467 0.221833 0.080207 3 6 0 -1.648573 0.895075 -0.765468 4 6 0 -2.959445 0.452135 -0.943283 5 6 0 -3.411861 -0.678124 -0.269800 6 6 0 -2.542595 -1.360381 0.581016 7 6 0 -1.235793 -0.913091 0.752101 8 1 0 -0.569357 -1.450026 1.415507 9 1 0 -2.885348 -2.241519 1.111887 10 1 0 -4.429923 -1.025221 -0.403745 11 1 0 -3.625798 0.991251 -1.607373 12 1 0 -1.289664 1.775868 -1.282690 13 8 0 0.885487 0.818843 1.729328 14 1 0 1.326055 1.672535 1.822200 15 8 0 1.479255 -0.419408 -0.187363 16 6 0 2.881713 -0.191471 -0.201530 17 6 0 3.567889 -1.399841 -0.814587 18 1 0 4.651289 -1.253416 -0.823801 19 1 0 3.354413 -2.307210 -0.243807 20 1 0 3.238278 -1.558356 -1.844382 21 1 0 3.107209 0.710836 -0.778848 22 1 0 3.245653 -0.029318 0.820821 23 8 0 0.959446 1.862510 -0.320736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8040260 0.5523964 0.5133014 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 697.6360434960 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 : On-the-fly selection. 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001204 -0.000008 -0.000010 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1804 1392. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 1719 1698. Error on total polarization charges = 0.02181 SCF Done: E(RB3LYP) = -575.563461928 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000693106 -0.000578125 -0.000760066 2 6 -0.000261124 0.000005738 0.000478154 3 6 0.000448816 -0.000038076 0.000749230 4 6 -0.000287538 -0.000024284 -0.000311805 5 6 -0.000003419 0.000007677 0.000025218 6 6 0.000180083 -0.000012297 -0.000287590 7 6 -0.000126561 0.000025856 0.000460516 8 1 0.000073689 0.000000043 -0.000249702 9 1 -0.000119281 -0.000003174 0.000076136 10 1 -0.000009677 0.000007382 0.000067416 11 1 0.000118361 0.000009123 0.000104821 12 1 -0.000192828 0.000019954 -0.000446985 13 8 -0.000266272 0.000143821 0.000124861 14 1 0.000293665 -0.000027296 -0.000150374 15 8 0.000029780 0.000771139 -0.000703275 16 6 0.000373592 -0.000278311 0.001074527 17 6 -0.000323770 0.000030594 -0.000313166 18 1 -0.000029556 0.000152520 -0.000132341 19 1 -0.000001233 -0.000022518 0.000103508 20 1 0.000065192 -0.000050710 0.000146243 21 1 -0.000039367 0.000080622 -0.000062639 22 1 -0.000085125 -0.000189971 -0.000289338 23 8 -0.000530534 -0.000029708 0.000296651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074527 RMS 0.000314077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650689 RMS 0.000171889 Search for a local minimum. Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.69D-05 DEPred=-2.38D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 8.8468D-01 1.8677D-01 Trust test= 1.13D+00 RLast= 6.23D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00216 0.00235 0.00467 0.00623 0.00784 Eigenvalues --- 0.01389 0.02162 0.02170 0.02176 0.02180 Eigenvalues --- 0.02183 0.02186 0.02193 0.02207 0.05289 Eigenvalues --- 0.05563 0.05687 0.05987 0.08979 0.11414 Eigenvalues --- 0.12710 0.13653 0.15025 0.15912 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16092 Eigenvalues --- 0.16294 0.16870 0.20299 0.21134 0.21996 Eigenvalues --- 0.22039 0.22412 0.23824 0.24900 0.26200 Eigenvalues --- 0.29698 0.30391 0.32268 0.33084 0.33816 Eigenvalues --- 0.34313 0.34377 0.34448 0.34486 0.35254 Eigenvalues --- 0.35302 0.35451 0.35523 0.35700 0.42317 Eigenvalues --- 0.42736 0.45364 0.46463 0.46820 0.47045 Eigenvalues --- 0.47581 0.54804 0.68940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.99965687D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.10228 -0.93072 -0.31280 0.14123 Iteration 1 RMS(Cart)= 0.02727868 RMS(Int)= 0.00032132 Iteration 2 RMS(Cart)= 0.00045789 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91483 0.00065 0.00160 0.00062 0.00222 2.91705 R2 2.81892 -0.00008 -0.00382 0.00071 -0.00310 2.81582 R3 2.80695 0.00048 -0.00352 0.00136 -0.00216 2.80478 R4 2.44088 -0.00061 0.00254 -0.00059 0.00195 2.44283 R5 2.62936 0.00011 -0.00060 0.00042 -0.00019 2.62917 R6 2.64168 -0.00004 -0.00017 0.00000 -0.00017 2.64151 R7 2.63628 -0.00020 0.00028 -0.00061 -0.00034 2.63595 R8 2.04591 0.00008 0.00014 0.00015 0.00029 2.04621 R9 2.62920 0.00005 -0.00009 0.00016 0.00008 2.62927 R10 2.04901 0.00016 0.00044 0.00016 0.00060 2.04961 R11 2.63546 0.00008 0.00015 0.00011 0.00026 2.63572 R12 2.04830 0.00007 0.00040 -0.00009 0.00031 2.04861 R13 2.63009 -0.00014 0.00007 -0.00036 -0.00029 2.62980 R14 2.04903 0.00013 0.00040 0.00011 0.00052 2.04955 R15 2.04627 0.00005 -0.00004 0.00021 0.00017 2.04644 R16 1.82387 0.00027 0.00033 0.00033 0.00066 1.82453 R17 2.68517 -0.00058 0.00096 -0.00122 -0.00027 2.68490 R18 2.87017 0.00025 -0.00013 0.00060 0.00047 2.87064 R19 2.06863 -0.00002 -0.00001 -0.00006 -0.00007 2.06855 R20 2.07349 0.00032 0.00016 0.00058 0.00073 2.07423 R21 2.06602 0.00016 0.00097 -0.00017 0.00080 2.06682 R22 2.06550 0.00005 0.00008 0.00003 0.00012 2.06562 R23 2.06512 0.00006 -0.00007 0.00025 0.00018 2.06530 A1 1.83922 0.00015 -0.00077 -0.00015 -0.00094 1.83828 A2 1.78354 0.00003 0.00314 -0.00273 0.00041 1.78395 A3 2.04078 -0.00007 -0.00087 -0.00086 -0.00174 2.03904 A4 1.82817 -0.00011 0.00454 -0.00047 0.00407 1.83224 A5 1.94369 -0.00008 -0.00365 0.00284 -0.00081 1.94288 A6 2.00677 0.00009 -0.00136 0.00097 -0.00038 2.00640 A7 2.08693 -0.00028 0.00006 -0.00115 -0.00109 2.08585 A8 2.12905 0.00022 0.00037 0.00038 0.00075 2.12980 A9 2.06720 0.00007 -0.00042 0.00076 0.00034 2.06754 A10 2.11239 -0.00002 0.00032 -0.00041 -0.00010 2.11229 A11 2.06607 -0.00049 -0.00114 -0.00210 -0.00324 2.06282 A12 2.10472 0.00051 0.00082 0.00252 0.00334 2.10807 A13 2.09645 -0.00001 0.00023 -0.00018 0.00004 2.09650 A14 2.09170 0.00003 -0.00037 0.00022 -0.00015 2.09155 A15 2.09503 -0.00002 0.00014 -0.00004 0.00010 2.09513 A16 2.08294 -0.00000 -0.00061 0.00044 -0.00017 2.08277 A17 2.10104 -0.00000 0.00028 -0.00023 0.00005 2.10108 A18 2.09921 0.00001 0.00033 -0.00021 0.00012 2.09933 A19 2.09787 0.00003 0.00020 -0.00004 0.00016 2.09803 A20 2.09348 -0.00003 0.00002 -0.00007 -0.00006 2.09342 A21 2.09183 0.00000 -0.00021 0.00011 -0.00010 2.09173 A22 2.10952 -0.00006 0.00028 -0.00056 -0.00028 2.10924 A23 2.08639 -0.00022 -0.00109 -0.00063 -0.00172 2.08467 A24 2.08728 0.00029 0.00081 0.00119 0.00200 2.08928 A25 1.77834 -0.00031 -0.00193 -0.00096 -0.00288 1.77546 A26 2.00000 0.00018 -0.00029 0.00119 0.00090 2.00090 A27 1.89896 -0.00019 -0.00065 -0.00121 -0.00186 1.89710 A28 1.91856 0.00009 -0.00081 0.00198 0.00118 1.91974 A29 1.91962 0.00017 -0.00042 0.00109 0.00067 1.92029 A30 1.92820 0.00008 0.00112 -0.00032 0.00080 1.92901 A31 1.92177 -0.00011 -0.00013 -0.00075 -0.00088 1.92089 A32 1.87680 -0.00004 0.00090 -0.00077 0.00013 1.87694 A33 1.92255 0.00025 0.00134 0.00105 0.00239 1.92494 A34 1.94061 -0.00008 0.00003 -0.00074 -0.00071 1.93990 A35 1.93853 -0.00021 -0.00132 -0.00063 -0.00195 1.93658 A36 1.88507 -0.00001 0.00038 0.00050 0.00088 1.88595 A37 1.88638 0.00002 -0.00011 0.00032 0.00021 1.88659 A38 1.88890 0.00004 -0.00032 -0.00046 -0.00078 1.88812 D1 2.26562 -0.00001 -0.00695 -0.00596 -0.01291 2.25271 D2 -0.87173 -0.00001 -0.00938 -0.00449 -0.01387 -0.88560 D3 -2.11099 -0.00008 -0.00112 -0.00752 -0.00864 -2.11963 D4 1.03484 -0.00008 -0.00355 -0.00605 -0.00960 1.02525 D5 0.09620 0.00002 -0.00094 -0.00898 -0.00992 0.08627 D6 -3.04115 0.00002 -0.00337 -0.00751 -0.01088 -3.05203 D7 -2.37864 0.00005 -0.02863 0.01062 -0.01801 -2.39665 D8 2.03027 0.00001 -0.03346 0.01384 -0.01963 2.01064 D9 -0.14931 0.00002 -0.03267 0.01128 -0.02138 -0.17069 D10 3.08306 -0.00002 -0.00915 0.00739 -0.00178 3.08128 D11 -1.28515 0.00011 -0.00743 0.00610 -0.00132 -1.28647 D12 0.85397 -0.00002 -0.00957 0.00993 0.00036 0.85434 D13 -3.13818 -0.00000 -0.00208 0.00130 -0.00078 -3.13896 D14 0.00050 0.00001 -0.00324 0.00232 -0.00092 -0.00042 D15 -0.00068 -0.00000 0.00026 -0.00012 0.00014 -0.00054 D16 3.13800 0.00001 -0.00090 0.00091 0.00000 3.13800 D17 3.13687 0.00000 0.00220 -0.00147 0.00073 3.13760 D18 -0.00299 -0.00000 0.00187 -0.00137 0.00049 -0.00249 D19 -0.00053 0.00000 -0.00020 -0.00002 -0.00021 -0.00074 D20 -3.14038 -0.00000 -0.00053 0.00008 -0.00045 -3.14083 D21 0.00123 -0.00001 -0.00015 -0.00013 -0.00028 0.00095 D22 -3.14111 0.00001 -0.00018 0.00054 0.00036 -3.14075 D23 -3.13739 -0.00001 0.00104 -0.00117 -0.00013 -3.13751 D24 0.00346 0.00000 0.00101 -0.00050 0.00051 0.00397 D25 -0.00056 0.00001 -0.00002 0.00050 0.00048 -0.00008 D26 3.14010 0.00001 0.00006 0.00053 0.00059 3.14069 D27 -3.14140 -0.00000 0.00001 -0.00017 -0.00016 -3.14156 D28 -0.00074 -0.00000 0.00009 -0.00014 -0.00005 -0.00079 D29 -0.00063 -0.00001 0.00008 -0.00064 -0.00055 -0.00119 D30 3.14000 0.00000 0.00008 -0.00008 0.00001 3.14001 D31 -3.14130 -0.00001 0.00001 -0.00067 -0.00066 3.14123 D32 -0.00066 -0.00000 0.00000 -0.00011 -0.00010 -0.00077 D33 0.00119 0.00000 0.00003 0.00040 0.00042 0.00161 D34 3.14104 0.00000 0.00036 0.00030 0.00066 -3.14149 D35 -3.13944 -0.00001 0.00003 -0.00016 -0.00014 -3.13958 D36 0.00041 -0.00000 0.00036 -0.00027 0.00010 0.00051 D37 -3.03401 -0.00032 -0.02669 -0.01695 -0.04364 -3.07765 D38 -0.92042 -0.00028 -0.02622 -0.01687 -0.04310 -0.96352 D39 1.14285 -0.00017 -0.02587 -0.01594 -0.04181 1.10104 D40 -3.12804 -0.00002 -0.00189 -0.00158 -0.00347 -3.13151 D41 -1.03891 0.00008 -0.00052 -0.00074 -0.00126 -1.04016 D42 1.06571 -0.00006 -0.00178 -0.00226 -0.00404 1.06167 D43 1.04748 -0.00006 -0.00118 -0.00306 -0.00424 1.04324 D44 3.13662 0.00003 0.00020 -0.00222 -0.00202 3.13459 D45 -1.04195 -0.00011 -0.00107 -0.00374 -0.00481 -1.04676 D46 -1.02304 0.00000 -0.00289 -0.00145 -0.00435 -1.02739 D47 1.06610 0.00010 -0.00152 -0.00061 -0.00213 1.06396 D48 -3.11247 -0.00004 -0.00278 -0.00214 -0.00492 -3.11739 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.107243 0.001800 NO RMS Displacement 0.027314 0.001200 NO Predicted change in Energy=-2.008823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022597 -0.002805 0.013240 2 6 0 0.022302 -0.009230 1.556862 3 6 0 1.232857 -0.028871 2.242340 4 6 0 1.269430 -0.038332 3.636712 5 6 0 0.084752 -0.029293 4.366310 6 6 0 -1.134545 -0.010642 3.689306 7 6 0 -1.162831 0.000222 2.298005 8 1 0 -2.114089 0.014790 1.780668 9 1 0 -2.064035 -0.004952 4.248161 10 1 0 0.108196 -0.037428 5.450105 11 1 0 2.224027 -0.052862 4.151406 12 1 0 2.148141 -0.039554 1.663885 13 8 0 -0.898470 -1.104192 -0.385362 14 1 0 -0.409989 -1.516247 -1.109092 15 8 0 -0.716903 1.246451 -0.295683 16 6 0 -0.805842 1.555417 -1.679617 17 6 0 -1.503880 2.895585 -1.835463 18 1 0 -1.595584 3.154634 -2.894091 19 1 0 -2.508200 2.869569 -1.404788 20 1 0 -0.940505 3.689825 -1.339232 21 1 0 0.195533 1.590733 -2.120318 22 1 0 -1.370541 0.773610 -2.203728 23 8 0 1.170475 -0.115700 -0.570431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543635 0.000000 3 C 2.536591 1.391298 0.000000 4 C 3.832154 2.425273 1.394883 0.000000 5 C 4.353594 2.810214 2.414414 1.391351 0.000000 6 C 3.853894 2.426028 2.774641 2.404709 1.394764 7 C 2.573985 1.397828 2.396512 2.776602 2.415621 8 H 2.773002 2.148216 3.378919 3.859523 3.394464 9 H 4.721080 3.405277 3.859195 3.389244 2.152171 10 H 5.437649 3.894293 3.399219 2.153337 1.084079 11 H 4.687560 3.403110 2.151168 1.084609 2.150172 12 H 2.691452 2.128747 1.082806 2.159671 3.400114 13 O 1.490068 2.412260 3.550168 4.691793 4.969962 14 H 1.933202 3.092780 4.017876 5.246650 5.695247 15 O 1.484228 2.356922 3.445224 4.589108 4.899424 16 C 2.445431 3.689003 4.695531 5.925381 6.313295 17 C 3.761449 4.719645 5.715824 6.800280 7.038512 18 H 4.586993 5.695488 6.672160 7.813753 8.103971 19 H 4.082434 4.843789 5.974781 6.938523 6.959337 20 H 4.048736 4.795557 5.601773 6.598711 6.887395 21 H 2.668584 4.013919 4.767803 6.078693 6.686786 22 H 2.731044 4.085938 5.214325 6.460607 6.777015 23 O 1.292687 2.419713 2.814802 4.209017 5.055459 6 7 8 9 10 6 C 0.000000 7 C 1.391631 0.000000 8 H 2.145472 1.082931 0.000000 9 H 1.084576 2.148326 2.468080 0.000000 10 H 2.155351 3.398921 4.290227 2.482804 0.000000 11 H 3.390475 3.861182 4.944110 4.289422 2.482660 12 H 3.857355 3.371383 4.264175 4.941873 4.300795 13 O 4.225459 2.913773 2.724250 4.902694 6.016979 14 H 5.080989 3.804571 3.687648 5.806897 6.743775 15 O 4.199386 2.911899 2.789328 4.901765 5.945016 16 C 5.602314 4.285738 4.007320 6.257504 7.362443 17 C 6.253450 5.058161 4.663447 6.762941 8.017534 18 H 7.319334 6.090604 5.655161 7.823951 9.094930 19 H 6.011018 4.873792 4.295605 6.357357 7.892131 20 H 6.246384 5.185759 4.961548 6.792103 7.815836 21 H 6.171324 4.888401 4.799547 6.943298 7.744020 22 H 5.949672 4.572403 4.123601 6.535593 7.837449 23 O 4.844534 3.699416 4.041417 5.804580 6.114034 11 12 13 14 15 11 H 0.000000 12 H 2.488713 0.000000 13 O 5.606920 3.822919 0.000000 14 H 6.062374 4.051426 0.965499 0.000000 15 O 5.487612 3.701647 2.359350 2.896261 0.000000 16 C 6.765168 4.738033 2.959257 3.149177 1.420790 17 C 7.644163 5.847882 4.297387 4.603094 2.389539 18 H 8.632294 6.707717 4.991723 5.138968 3.341403 19 H 7.861671 6.289774 4.406954 4.870863 2.659581 20 H 7.359965 5.697957 4.888174 5.238091 2.666284 21 H 6.793432 4.559683 3.386671 3.323035 2.068904 22 H 7.347905 5.291577 2.656210 2.713730 2.071584 23 O 4.838353 2.440040 2.300414 2.179348 2.343744 16 17 18 19 20 16 C 0.000000 17 C 1.519077 0.000000 18 H 2.157808 1.093714 0.000000 19 H 2.168075 1.093077 1.769789 0.000000 20 H 2.165570 1.092911 1.770069 1.770533 0.000000 21 H 1.094632 2.161431 2.500523 3.075318 2.511347 22 H 1.097634 2.157817 2.489281 2.515078 3.071904 23 O 2.815805 4.221411 4.872942 4.810471 4.419198 21 22 23 21 H 0.000000 22 H 1.768400 0.000000 23 O 2.502913 3.148856 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 0.668199 0.744851 0.255258 2 6 0 -0.773188 0.220403 0.081570 3 6 0 -1.656999 0.906253 -0.745593 4 6 0 -2.967389 0.462246 -0.922893 5 6 0 -3.411513 -0.682080 -0.267814 6 6 0 -2.534181 -1.376833 0.564637 7 6 0 -1.227864 -0.928445 0.735284 8 1 0 -0.553502 -1.474187 1.383466 9 1 0 -2.870396 -2.269227 1.081258 10 1 0 -4.429286 -1.030491 -0.401883 11 1 0 -3.639933 1.011378 -1.572904 12 1 0 -1.301216 1.797499 -1.247158 13 8 0 0.888325 0.811493 1.727469 14 1 0 1.342308 1.658579 1.819849 15 8 0 1.479936 -0.410497 -0.202108 16 6 0 2.881511 -0.178555 -0.222971 17 6 0 3.569823 -1.406459 -0.793997 18 1 0 4.653480 -1.259640 -0.812474 19 1 0 3.358303 -2.293311 -0.191030 20 1 0 3.236255 -1.601641 -1.816293 21 1 0 3.105775 0.704262 -0.830061 22 1 0 3.245101 0.018144 0.793844 23 8 0 0.952078 1.870297 -0.313798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8053886 0.5535684 0.5121329 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 697.6554305089 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 : On-the-fly selection. 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= 1.74D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002283 -0.000579 -0.000658 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 5.03D-15 for 1804 1106. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 8.05D-15 for 1751 1691. Error on total polarization charges = 0.02183 SCF Done: E(RB3LYP) = -575.563488125 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.001775330 -0.000570567 0.000036544 2 6 -0.000290895 0.000143116 0.000133701 3 6 0.000354153 -0.000109471 0.000380339 4 6 0.000054090 0.000005982 -0.000144835 5 6 -0.000073354 -0.000005529 -0.000001179 6 6 -0.000038557 0.000006058 -0.000010291 7 6 -0.000054675 -0.000015553 0.000047076 8 1 -0.000013515 0.000010943 -0.000021611 9 1 0.000039190 -0.000002816 0.000003298 10 1 -0.000022330 -0.000000818 -0.000056185 11 1 -0.000072415 -0.000000850 0.000040268 12 1 -0.000107310 0.000061452 -0.000106525 13 8 -0.000256387 0.000241076 -0.000339757 14 1 -0.000010660 -0.000161484 0.000019641 15 8 -0.000348761 0.000534012 -0.000686603 16 6 -0.000084952 -0.000413810 0.000825736 17 6 -0.000120380 0.000164505 -0.000272205 18 1 0.000051223 -0.000032009 0.000156834 19 1 0.000042913 -0.000054841 0.000004988 20 1 0.000000663 0.000032277 0.000043404 21 1 -0.000007187 0.000063173 -0.000156752 22 1 0.000134844 -0.000060391 -0.000109446 23 8 -0.000951029 0.000165545 0.000213559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775330 RMS 0.000322032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959793 RMS 0.000155098 Search for a local minimum. Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.62D-05 DEPred=-2.01D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 8.8468D-01 2.6253D-01 Trust test= 1.30D+00 RLast= 8.75D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00307 0.00460 0.00576 0.00680 Eigenvalues --- 0.01393 0.02164 0.02171 0.02176 0.02181 Eigenvalues --- 0.02183 0.02186 0.02193 0.02211 0.05314 Eigenvalues --- 0.05488 0.05677 0.05990 0.09122 0.11320 Eigenvalues --- 0.12861 0.13949 0.14890 0.15699 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16089 Eigenvalues --- 0.16755 0.17057 0.21049 0.21104 0.21977 Eigenvalues --- 0.22072 0.22364 0.23756 0.24675 0.26892 Eigenvalues --- 0.29752 0.30353 0.31530 0.32867 0.33690 Eigenvalues --- 0.34226 0.34336 0.34411 0.34790 0.35253 Eigenvalues --- 0.35297 0.35518 0.35646 0.36528 0.42318 Eigenvalues --- 0.42979 0.45352 0.46463 0.46837 0.47100 Eigenvalues --- 0.47802 0.54785 0.69925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.87285575D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78736 -0.67496 -0.39065 -0.00253 0.28078 Iteration 1 RMS(Cart)= 0.02327381 RMS(Int)= 0.00015582 Iteration 2 RMS(Cart)= 0.00023520 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91705 0.00025 0.00488 -0.00313 0.00174 2.91879 R2 2.81582 0.00021 0.00071 -0.00017 0.00053 2.81636 R3 2.80478 0.00043 0.00466 -0.00259 0.00207 2.80685 R4 2.44283 -0.00096 -0.00255 0.00081 -0.00173 2.44109 R5 2.62917 0.00023 0.00063 0.00000 0.00063 2.62980 R6 2.64151 0.00004 -0.00014 0.00011 -0.00002 2.64149 R7 2.63595 -0.00014 -0.00079 0.00027 -0.00052 2.63543 R8 2.04621 -0.00003 0.00042 -0.00038 0.00004 2.04624 R9 2.62927 0.00004 0.00016 -0.00003 0.00013 2.62940 R10 2.04961 -0.00004 0.00085 -0.00077 0.00008 2.04969 R11 2.63572 -0.00003 0.00036 -0.00037 -0.00001 2.63571 R12 2.04861 -0.00006 0.00032 -0.00040 -0.00008 2.04853 R13 2.62980 -0.00005 -0.00055 0.00030 -0.00024 2.62956 R14 2.04955 -0.00004 0.00070 -0.00064 0.00006 2.04961 R15 2.04644 0.00002 0.00022 -0.00012 0.00010 2.04654 R16 1.82453 0.00004 0.00096 -0.00069 0.00027 1.82480 R17 2.68490 -0.00056 -0.00234 0.00028 -0.00206 2.68284 R18 2.87064 0.00013 0.00181 -0.00097 0.00084 2.87148 R19 2.06855 0.00005 -0.00006 0.00036 0.00030 2.06886 R20 2.07423 0.00003 0.00178 -0.00145 0.00033 2.07456 R21 2.06682 -0.00017 0.00093 -0.00123 -0.00031 2.06651 R22 2.06562 -0.00003 0.00026 -0.00034 -0.00008 2.06554 R23 2.06530 0.00005 0.00030 -0.00006 0.00024 2.06554 A1 1.83828 0.00015 0.00215 -0.00132 0.00083 1.83911 A2 1.78395 0.00011 0.00160 -0.00128 0.00031 1.78426 A3 2.03904 0.00019 -0.00060 0.00244 0.00185 2.04089 A4 1.83224 -0.00049 -0.00140 -0.00199 -0.00340 1.82885 A5 1.94288 -0.00000 -0.00230 0.00254 0.00026 1.94313 A6 2.00640 -0.00000 0.00076 -0.00108 -0.00029 2.00611 A7 2.08585 -0.00003 -0.00204 0.00129 -0.00075 2.08509 A8 2.12980 0.00000 0.00171 -0.00140 0.00031 2.13010 A9 2.06754 0.00003 0.00033 0.00010 0.00044 2.06798 A10 2.11229 -0.00005 -0.00001 -0.00024 -0.00025 2.11205 A11 2.06282 -0.00014 -0.00572 0.00328 -0.00244 2.06039 A12 2.10807 0.00018 0.00573 -0.00305 0.00268 2.11075 A13 2.09650 -0.00002 -0.00017 -0.00002 -0.00019 2.09631 A14 2.09155 0.00007 0.00044 0.00012 0.00056 2.09211 A15 2.09513 -0.00004 -0.00027 -0.00010 -0.00037 2.09477 A16 2.08277 0.00009 0.00001 0.00037 0.00038 2.08315 A17 2.10108 -0.00004 -0.00010 -0.00008 -0.00018 2.10091 A18 2.09933 -0.00005 0.00009 -0.00029 -0.00020 2.09913 A19 2.09803 -0.00000 0.00032 -0.00032 0.00001 2.09804 A20 2.09342 -0.00003 -0.00035 0.00005 -0.00030 2.09312 A21 2.09173 0.00004 0.00003 0.00026 0.00029 2.09203 A22 2.10924 -0.00005 -0.00048 0.00010 -0.00038 2.10885 A23 2.08467 0.00002 -0.00274 0.00211 -0.00063 2.08403 A24 2.08928 0.00003 0.00323 -0.00221 0.00102 2.09030 A25 1.77546 0.00023 -0.00276 0.00337 0.00061 1.77607 A26 2.00090 -0.00017 0.00222 -0.00296 -0.00074 2.00016 A27 1.89710 -0.00006 -0.00030 -0.00003 -0.00034 1.89676 A28 1.91974 0.00010 0.00159 -0.00014 0.00144 1.92119 A29 1.92029 0.00005 0.00220 -0.00100 0.00120 1.92148 A30 1.92901 -0.00006 0.00046 -0.00132 -0.00086 1.92815 A31 1.92089 0.00005 -0.00279 0.00278 -0.00001 1.92088 A32 1.87694 -0.00007 -0.00114 -0.00028 -0.00141 1.87552 A33 1.92494 0.00001 0.00427 -0.00311 0.00115 1.92609 A34 1.93990 -0.00008 -0.00139 0.00023 -0.00116 1.93875 A35 1.93658 0.00002 -0.00330 0.00277 -0.00053 1.93605 A36 1.88595 0.00004 0.00105 -0.00032 0.00073 1.88668 A37 1.88659 -0.00000 0.00088 -0.00060 0.00028 1.88687 A38 1.88812 0.00001 -0.00144 0.00101 -0.00043 1.88769 D1 2.25271 0.00019 -0.01987 -0.00112 -0.02099 2.23172 D2 -0.88560 0.00021 -0.02040 0.00152 -0.01889 -0.90449 D3 -2.11963 -0.00026 -0.02012 -0.00419 -0.02430 -2.14394 D4 1.02525 -0.00023 -0.02065 -0.00155 -0.02220 1.00305 D5 0.08627 -0.00005 -0.01821 -0.00503 -0.02324 0.06303 D6 -3.05203 -0.00003 -0.01875 -0.00239 -0.02114 -3.07317 D7 -2.39665 -0.00006 0.01921 -0.00111 0.01812 -2.37854 D8 2.01064 -0.00005 0.01724 0.00153 0.01874 2.02938 D9 -0.17069 0.00028 0.01850 0.00266 0.02119 -0.14950 D10 3.08128 0.00015 0.00038 0.00274 0.00311 3.08439 D11 -1.28647 0.00018 0.00282 0.00019 0.00301 -1.28346 D12 0.85434 -0.00018 -0.00059 0.00129 0.00070 0.85504 D13 -3.13896 0.00003 -0.00020 0.00231 0.00211 -3.13685 D14 -0.00042 0.00004 -0.00002 0.00269 0.00267 0.00225 D15 -0.00054 0.00000 0.00032 -0.00024 0.00008 -0.00045 D16 3.13800 0.00002 0.00050 0.00014 0.00064 3.13864 D17 3.13760 -0.00002 0.00052 -0.00225 -0.00173 3.13587 D18 -0.00249 -0.00003 0.00026 -0.00250 -0.00224 -0.00473 D19 -0.00074 0.00000 -0.00000 0.00036 0.00036 -0.00038 D20 -3.14083 -0.00000 -0.00026 0.00011 -0.00015 -3.14099 D21 0.00095 -0.00000 -0.00059 0.00027 -0.00032 0.00063 D22 -3.14075 -0.00000 0.00017 -0.00033 -0.00017 -3.14092 D23 -3.13751 -0.00002 -0.00075 -0.00013 -0.00088 -3.13839 D24 0.00397 -0.00002 -0.00000 -0.00073 -0.00073 0.00324 D25 -0.00008 -0.00000 0.00052 -0.00041 0.00011 0.00003 D26 3.14069 0.00000 0.00072 -0.00044 0.00028 3.14098 D27 -3.14156 -0.00000 -0.00023 0.00019 -0.00004 3.14158 D28 -0.00079 0.00000 -0.00004 0.00017 0.00013 -0.00066 D29 -0.00119 0.00001 -0.00021 0.00053 0.00033 -0.00086 D30 3.14001 0.00000 0.00016 0.00005 0.00022 3.14022 D31 3.14123 0.00001 -0.00040 0.00056 0.00016 3.14138 D32 -0.00077 0.00000 -0.00003 0.00008 0.00005 -0.00072 D33 0.00161 -0.00001 -0.00005 -0.00052 -0.00057 0.00104 D34 -3.14149 -0.00000 0.00020 -0.00026 -0.00006 -3.14154 D35 -3.13958 -0.00001 -0.00042 -0.00004 -0.00046 -3.14004 D36 0.00051 0.00000 -0.00017 0.00022 0.00005 0.00056 D37 -3.07765 -0.00010 -0.01890 0.00132 -0.01759 -3.09524 D38 -0.96352 -0.00015 -0.01755 -0.00041 -0.01797 -0.98149 D39 1.10104 -0.00014 -0.01664 -0.00146 -0.01809 1.08295 D40 -3.13151 -0.00001 -0.00257 -0.00122 -0.00379 -3.13531 D41 -1.04016 0.00000 0.00065 -0.00352 -0.00288 -1.04304 D42 1.06167 -0.00002 -0.00432 -0.00022 -0.00455 1.05712 D43 1.04324 -0.00006 -0.00462 -0.00021 -0.00483 1.03841 D44 3.13459 -0.00005 -0.00140 -0.00251 -0.00391 3.13068 D45 -1.04676 -0.00007 -0.00637 0.00079 -0.00558 -1.05235 D46 -1.02739 0.00004 -0.00177 -0.00078 -0.00254 -1.02993 D47 1.06396 0.00005 0.00145 -0.00308 -0.00162 1.06234 D48 -3.11739 0.00002 -0.00352 0.00022 -0.00330 -3.12069 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.087810 0.001800 NO RMS Displacement 0.023272 0.001200 NO Predicted change in Energy=-5.960955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032002 0.004771 0.013540 2 6 0 0.027451 -0.003854 1.558068 3 6 0 1.236321 -0.049312 2.245965 4 6 0 1.269586 -0.064055 3.640100 5 6 0 0.083497 -0.033963 4.366970 6 6 0 -1.133807 0.010885 3.687623 7 6 0 -1.159054 0.026339 2.296436 8 1 0 -2.108305 0.061257 1.776284 9 1 0 -2.063995 0.033322 4.244952 10 1 0 0.104353 -0.045843 5.450739 11 1 0 2.222313 -0.099003 4.157361 12 1 0 2.150998 -0.075308 1.667000 13 8 0 -0.887384 -1.096449 -0.390428 14 1 0 -0.389122 -1.517676 -1.102303 15 8 0 -0.711879 1.252487 -0.296344 16 6 0 -0.800735 1.559516 -1.679596 17 6 0 -1.525299 2.885724 -1.838096 18 1 0 -1.614808 3.146202 -2.896395 19 1 0 -2.531569 2.837110 -1.414087 20 1 0 -0.982194 3.689893 -1.335028 21 1 0 0.201230 1.615867 -2.117157 22 1 0 -1.346612 0.766774 -2.207573 23 8 0 1.179908 -0.103956 -0.568835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544559 0.000000 3 C 2.537131 1.391631 0.000000 4 C 3.832530 2.425156 1.394610 0.000000 5 C 4.353906 2.809622 2.414104 1.391421 0.000000 6 C 3.854612 2.425643 2.774799 2.405030 1.394759 7 C 2.575013 1.397817 2.397100 2.777030 2.415508 8 H 2.773331 2.147862 3.379252 3.860008 3.394807 9 H 4.722167 3.405125 3.859386 3.389408 2.152007 10 H 5.437916 3.893657 3.398814 2.153256 1.084035 11 H 4.688228 3.403351 2.151298 1.084652 2.150047 12 H 2.688957 2.127540 1.082825 2.161050 3.400898 13 O 1.490351 2.413985 3.543612 4.686525 4.970344 14 H 1.933984 3.089136 4.001132 5.230173 5.686626 15 O 1.485322 2.358780 3.457384 4.599465 4.902456 16 C 2.444871 3.689510 4.706161 5.934760 6.315219 17 C 3.762131 4.721718 5.737642 6.820793 7.043837 18 H 4.587842 5.697552 6.692093 7.832703 8.108893 19 H 4.078254 4.842867 5.993697 6.957754 6.964355 20 H 4.053067 4.799286 5.632670 6.626804 6.893154 21 H 2.676591 4.020071 4.783416 6.091760 6.691764 22 H 2.722970 4.081907 5.212633 6.459880 6.775765 23 O 1.291771 2.421135 2.815895 4.210079 5.056598 6 7 8 9 10 6 C 0.000000 7 C 1.391502 0.000000 8 H 2.146020 1.082984 0.000000 9 H 1.084605 2.148414 2.469224 0.000000 10 H 2.155188 3.398681 4.290565 2.482322 0.000000 11 H 3.390615 3.861657 4.944640 4.289245 2.482218 12 H 3.857498 3.370900 4.262893 4.942044 4.301895 13 O 4.232897 2.924670 2.743278 4.914015 6.017188 14 H 5.082759 3.811587 3.706059 5.814114 6.734401 15 O 4.194233 2.902742 2.768541 4.892643 5.948181 16 C 5.596091 4.276430 3.987182 6.247028 7.364648 17 C 6.241117 5.040295 4.623986 6.740168 8.023526 18 H 7.308274 6.075092 5.620885 7.803245 9.100511 19 H 5.997393 4.853062 4.250056 6.332817 7.898439 20 H 6.227769 5.161437 4.910741 6.758475 7.821952 21 H 6.168773 4.884339 4.786402 6.936290 7.748788 22 H 5.947267 4.568316 4.116921 6.533580 7.836796 23 O 4.846019 3.701012 4.042180 5.806401 6.115182 11 12 13 14 15 11 H 0.000000 12 H 2.491494 0.000000 13 O 5.598884 3.808872 0.000000 14 H 6.041216 4.025130 0.965640 0.000000 15 O 5.501954 3.716696 2.357361 2.903022 0.000000 16 C 6.779348 4.752377 2.953576 3.157816 1.419700 17 C 7.674548 5.879505 4.284902 4.606758 2.388748 18 H 8.660850 6.736765 4.980874 5.145175 3.340913 19 H 7.890575 6.316780 4.384531 4.863275 2.659257 20 H 7.402089 5.745068 4.879583 5.246396 2.663247 21 H 6.811397 4.580559 3.394603 3.346272 2.069099 22 H 7.348413 5.287220 2.642821 2.712401 2.071617 23 O 4.839788 2.437785 2.300123 2.178313 2.343726 16 17 18 19 20 16 C 0.000000 17 C 1.519521 0.000000 18 H 2.158909 1.093552 0.000000 19 H 2.167608 1.093035 1.770092 0.000000 20 H 2.165678 1.093036 1.770217 1.770325 0.000000 21 H 1.094792 2.161322 2.499426 3.074725 2.512728 22 H 1.097808 2.158331 2.491603 2.513968 3.072257 23 O 2.814939 4.226980 4.877654 4.810342 4.433400 21 22 23 21 H 0.000000 22 H 1.767752 0.000000 23 O 2.512550 3.134795 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 0.666640 0.747079 0.250116 2 6 0 -0.774451 0.218323 0.078843 3 6 0 -1.669930 0.919055 -0.723484 4 6 0 -2.980248 0.473859 -0.896114 5 6 0 -3.412417 -0.686707 -0.261788 6 6 0 -2.523413 -1.396391 0.545289 7 6 0 -1.217222 -0.946558 0.712006 8 1 0 -0.532943 -1.503234 1.340281 9 1 0 -2.850843 -2.301545 1.045142 10 1 0 -4.430161 -1.036330 -0.392532 11 1 0 -3.662534 1.034164 -1.526204 12 1 0 -1.320329 1.821937 -1.208350 13 8 0 0.892289 0.809471 1.721964 14 1 0 1.328830 1.665427 1.818057 15 8 0 1.481737 -0.406310 -0.209765 16 6 0 2.881583 -0.170490 -0.228933 17 6 0 3.575550 -1.405248 -0.779138 18 1 0 4.658583 -1.255383 -0.800042 19 1 0 3.365970 -2.282200 -0.161273 20 1 0 3.242399 -1.618941 -1.797998 21 1 0 3.106994 0.703534 -0.848481 22 1 0 3.241962 0.043261 0.785768 23 8 0 0.947914 1.873310 -0.316594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8101786 0.5544317 0.5104459 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 697.6332091213 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 : On-the-fly selection. 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002439 -0.000591 -0.000962 Ang= -0.31 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= 10035723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1819 1092. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 9.09D-15 for 1756 1702. Error on total polarization charges = 0.02182 SCF Done: E(RB3LYP) = -575.563504426 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000826019 -0.000015286 -0.000069927 2 6 -0.000007259 0.000014936 -0.000182774 3 6 -0.000037452 -0.000092895 -0.000098472 4 6 0.000120910 -0.000001647 0.000025178 5 6 -0.000055433 0.000007075 0.000000165 6 6 -0.000063465 -0.000003641 0.000100208 7 6 0.000006572 -0.000004650 -0.000199678 8 1 -0.000019851 -0.000009156 0.000090017 9 1 0.000042269 -0.000002407 -0.000024869 10 1 -0.000017031 0.000000902 -0.000027171 11 1 -0.000078181 0.000006345 0.000000927 12 1 0.000072044 0.000093850 0.000100253 13 8 -0.000116635 -0.000151236 -0.000152709 14 1 -0.000083023 -0.000009450 0.000127808 15 8 -0.000187949 0.000274981 -0.000170817 16 6 -0.000139844 -0.000139378 0.000169796 17 6 -0.000017572 0.000021495 0.000007905 18 1 0.000050578 -0.000060964 0.000078205 19 1 -0.000006545 0.000005575 -0.000033695 20 1 -0.000025165 0.000005717 -0.000033045 21 1 0.000036808 0.000049761 -0.000085251 22 1 0.000128168 0.000028719 0.000051725 23 8 -0.000427964 -0.000018646 0.000326224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826019 RMS 0.000146636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529792 RMS 0.000085182 Search for a local minimum. Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.63D-05 DEPred=-5.96D-06 R= 2.73D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 8.8468D-01 2.1614D-01 Trust test= 2.73D+00 RLast= 7.20D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00277 0.00386 0.00512 0.00631 Eigenvalues --- 0.01385 0.02161 0.02171 0.02175 0.02181 Eigenvalues --- 0.02182 0.02186 0.02192 0.02209 0.05312 Eigenvalues --- 0.05612 0.05672 0.05888 0.09332 0.11237 Eigenvalues --- 0.12044 0.13768 0.15409 0.15891 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16017 0.16088 Eigenvalues --- 0.17130 0.18472 0.19642 0.21147 0.22007 Eigenvalues --- 0.22080 0.22316 0.23704 0.25045 0.26181 Eigenvalues --- 0.29868 0.30775 0.31303 0.33144 0.33950 Eigenvalues --- 0.34232 0.34352 0.34438 0.34999 0.35253 Eigenvalues --- 0.35332 0.35542 0.35682 0.39161 0.42321 Eigenvalues --- 0.42762 0.44736 0.46459 0.46804 0.47145 Eigenvalues --- 0.47584 0.55359 0.67599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-6.98506090D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83973 0.85550 -1.12992 0.20267 0.23824 RFO-DIIS coefs: -0.00621 Iteration 1 RMS(Cart)= 0.00883533 RMS(Int)= 0.00002911 Iteration 2 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91879 -0.00024 0.00157 -0.00124 0.00033 2.91912 R2 2.81636 0.00026 0.00089 -0.00022 0.00067 2.81702 R3 2.80685 0.00027 0.00231 -0.00083 0.00148 2.80833 R4 2.44109 -0.00053 -0.00106 -0.00021 -0.00127 2.43982 R5 2.62980 0.00007 0.00038 -0.00007 0.00031 2.63011 R6 2.64149 0.00001 -0.00003 0.00001 -0.00002 2.64147 R7 2.63543 0.00002 -0.00050 0.00034 -0.00016 2.63527 R8 2.04624 0.00001 0.00020 -0.00015 0.00005 2.04630 R9 2.62940 0.00002 0.00011 -0.00004 0.00007 2.62947 R10 2.04969 -0.00006 0.00032 -0.00035 -0.00004 2.04966 R11 2.63571 -0.00005 0.00018 -0.00024 -0.00006 2.63565 R12 2.04853 -0.00003 0.00004 -0.00008 -0.00004 2.04849 R13 2.62956 0.00005 -0.00033 0.00031 -0.00002 2.62954 R14 2.04961 -0.00005 0.00025 -0.00028 -0.00003 2.04958 R15 2.04654 -0.00003 0.00016 -0.00019 -0.00003 2.04652 R16 1.82480 -0.00014 0.00043 -0.00049 -0.00005 1.82474 R17 2.68284 -0.00019 -0.00102 -0.00016 -0.00118 2.68166 R18 2.87148 -0.00001 0.00079 -0.00043 0.00035 2.87183 R19 2.06886 0.00007 -0.00009 0.00036 0.00027 2.06913 R20 2.07456 -0.00011 0.00078 -0.00082 -0.00004 2.07452 R21 2.06651 -0.00010 0.00021 -0.00041 -0.00019 2.06632 R22 2.06554 -0.00001 0.00010 -0.00013 -0.00002 2.06551 R23 2.06554 -0.00002 0.00019 -0.00013 0.00005 2.06559 A1 1.83911 -0.00010 0.00062 -0.00079 -0.00017 1.83894 A2 1.78426 0.00003 -0.00106 0.00156 0.00050 1.78476 A3 2.04089 -0.00005 -0.00107 0.00164 0.00057 2.04147 A4 1.82885 -0.00009 -0.00008 -0.00159 -0.00167 1.82717 A5 1.94313 0.00009 0.00081 -0.00082 0.00000 1.94314 A6 2.00611 0.00011 0.00074 -0.00022 0.00052 2.00662 A7 2.08509 0.00006 -0.00112 0.00094 -0.00018 2.08491 A8 2.13010 -0.00007 0.00067 -0.00066 0.00002 2.13012 A9 2.06798 0.00001 0.00044 -0.00029 0.00016 2.06813 A10 2.11205 -0.00002 -0.00017 0.00006 -0.00011 2.11193 A11 2.06039 0.00013 -0.00244 0.00180 -0.00064 2.05975 A12 2.11075 -0.00010 0.00261 -0.00186 0.00076 2.11151 A13 2.09631 -0.00000 -0.00016 0.00010 -0.00006 2.09625 A14 2.09211 0.00003 0.00020 0.00012 0.00033 2.09244 A15 2.09477 -0.00003 -0.00005 -0.00022 -0.00027 2.09450 A16 2.08315 0.00003 0.00021 -0.00007 0.00015 2.08330 A17 2.10091 -0.00001 -0.00015 0.00009 -0.00006 2.10085 A18 2.09913 -0.00002 -0.00006 -0.00003 -0.00009 2.09904 A19 2.09804 -0.00000 0.00008 -0.00007 0.00001 2.09805 A20 2.09312 -0.00001 -0.00010 -0.00006 -0.00017 2.09295 A21 2.09203 0.00001 0.00002 0.00014 0.00016 2.09219 A22 2.10885 -0.00001 -0.00041 0.00027 -0.00014 2.10872 A23 2.08403 0.00010 -0.00104 0.00104 -0.00000 2.08403 A24 2.09030 -0.00009 0.00145 -0.00130 0.00014 2.09044 A25 1.77607 0.00011 -0.00120 0.00163 0.00043 1.77650 A26 2.00016 -0.00006 0.00169 -0.00233 -0.00064 1.99952 A27 1.89676 0.00002 -0.00046 0.00054 0.00008 1.89685 A28 1.92119 0.00004 0.00133 -0.00062 0.00070 1.92189 A29 1.92148 -0.00004 0.00112 -0.00078 0.00034 1.92183 A30 1.92815 -0.00005 -0.00006 -0.00044 -0.00049 1.92765 A31 1.92088 0.00004 -0.00132 0.00144 0.00012 1.92100 A32 1.87552 -0.00002 -0.00059 -0.00016 -0.00075 1.87477 A33 1.92609 -0.00009 0.00173 -0.00157 0.00015 1.92625 A34 1.93875 0.00004 -0.00068 0.00044 -0.00025 1.93850 A35 1.93605 0.00005 -0.00124 0.00112 -0.00012 1.93593 A36 1.88668 0.00002 0.00044 -0.00012 0.00032 1.88699 A37 1.88687 0.00000 0.00040 -0.00037 0.00003 1.88690 A38 1.88769 -0.00002 -0.00061 0.00050 -0.00012 1.88757 D1 2.23172 0.00004 -0.00649 0.00047 -0.00602 2.22570 D2 -0.90449 0.00006 -0.00624 0.00172 -0.00452 -0.90901 D3 -2.14394 -0.00008 -0.00676 -0.00095 -0.00771 -2.15164 D4 1.00305 -0.00006 -0.00652 0.00031 -0.00621 0.99684 D5 0.06303 0.00005 -0.00734 0.00107 -0.00627 0.05676 D6 -3.07317 0.00007 -0.00710 0.00232 -0.00478 -3.07795 D7 -2.37854 0.00004 0.01127 0.00064 0.01192 -2.36662 D8 2.02938 0.00008 0.01224 -0.00020 0.01205 2.04142 D9 -0.14950 -0.00004 0.01091 0.00161 0.01252 -0.13699 D10 3.08439 0.00006 -0.00066 0.00066 -0.00000 3.08439 D11 -1.28346 -0.00007 -0.00038 -0.00016 -0.00055 -1.28401 D12 0.85504 0.00003 0.00104 -0.00247 -0.00144 0.85361 D13 -3.13685 0.00002 0.00035 0.00122 0.00157 -3.13528 D14 0.00225 0.00005 0.00082 0.00175 0.00257 0.00481 D15 -0.00045 0.00001 0.00011 0.00001 0.00012 -0.00033 D16 3.13864 0.00004 0.00058 0.00054 0.00112 3.13976 D17 3.13587 -0.00002 -0.00039 -0.00094 -0.00133 3.13454 D18 -0.00473 -0.00001 -0.00031 -0.00106 -0.00137 -0.00610 D19 -0.00038 -0.00000 -0.00014 0.00029 0.00015 -0.00023 D20 -3.14099 0.00000 -0.00006 0.00018 0.00011 -3.14087 D21 0.00063 -0.00000 -0.00024 0.00007 -0.00017 0.00046 D22 -3.14092 0.00000 0.00030 -0.00033 -0.00002 -3.14094 D23 -3.13839 -0.00003 -0.00072 -0.00048 -0.00120 -3.13959 D24 0.00324 -0.00003 -0.00017 -0.00088 -0.00105 0.00220 D25 0.00003 -0.00000 0.00040 -0.00046 -0.00006 -0.00002 D26 3.14098 0.00000 0.00046 -0.00036 0.00010 3.14108 D27 3.14158 -0.00001 -0.00015 -0.00006 -0.00021 3.14137 D28 -0.00066 -0.00000 -0.00009 0.00004 -0.00005 -0.00071 D29 -0.00086 0.00001 -0.00043 0.00076 0.00033 -0.00052 D30 3.14022 0.00000 0.00001 0.00015 0.00016 3.14038 D31 3.14138 0.00000 -0.00049 0.00067 0.00018 3.14156 D32 -0.00072 -0.00000 -0.00005 0.00005 -0.00000 -0.00072 D33 0.00104 -0.00000 0.00030 -0.00069 -0.00039 0.00066 D34 -3.14154 -0.00001 0.00022 -0.00057 -0.00034 3.14130 D35 -3.14004 0.00000 -0.00013 -0.00007 -0.00021 -3.14025 D36 0.00056 -0.00001 -0.00021 0.00005 -0.00017 0.00039 D37 -3.09524 -0.00005 -0.00909 0.00025 -0.00883 -3.10407 D38 -0.98149 -0.00007 -0.00863 -0.00033 -0.00896 -0.99045 D39 1.08295 -0.00009 -0.00787 -0.00138 -0.00924 1.07371 D40 -3.13531 0.00000 -0.00081 -0.00131 -0.00212 -3.13743 D41 -1.04304 -0.00001 0.00043 -0.00221 -0.00178 -1.04482 D42 1.05712 0.00003 -0.00164 -0.00054 -0.00218 1.05493 D43 1.03841 -0.00003 -0.00211 -0.00062 -0.00273 1.03568 D44 3.13068 -0.00004 -0.00087 -0.00152 -0.00239 3.12829 D45 -1.05235 -0.00001 -0.00295 0.00015 -0.00280 -1.05514 D46 -1.02993 0.00000 -0.00053 -0.00105 -0.00158 -1.03151 D47 1.06234 -0.00001 0.00071 -0.00195 -0.00124 1.06110 D48 -3.12069 0.00003 -0.00136 -0.00028 -0.00164 -3.12233 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.033433 0.001800 NO RMS Displacement 0.008835 0.001200 NO Predicted change in Energy=-2.489746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034418 0.008030 0.013841 2 6 0 0.029034 -0.001308 1.558538 3 6 0 1.237458 -0.056044 2.246873 4 6 0 1.269937 -0.073583 3.640911 5 6 0 0.083649 -0.036775 4.367214 6 6 0 -1.133018 0.017659 3.687493 7 6 0 -1.157622 0.035524 2.296335 8 1 0 -2.106332 0.077578 1.775755 9 1 0 -2.063145 0.045521 4.244647 10 1 0 0.103896 -0.050703 5.450951 11 1 0 2.221971 -0.115807 4.158863 12 1 0 2.151854 -0.086046 1.667603 13 8 0 -0.886528 -1.092049 -0.390984 14 1 0 -0.384015 -1.520814 -1.095290 15 8 0 -0.709998 1.256180 -0.296762 16 6 0 -0.797333 1.562347 -1.679660 17 6 0 -1.533241 2.882231 -1.840469 18 1 0 -1.619983 3.143070 -2.898803 19 1 0 -2.540924 2.823886 -1.421102 20 1 0 -0.999886 3.690722 -1.333847 21 1 0 0.205245 1.627910 -2.114888 22 1 0 -1.334126 0.764816 -2.209695 23 8 0 1.181585 -0.101617 -0.568329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544734 0.000000 3 C 2.537290 1.391794 0.000000 4 C 3.832597 2.425147 1.394527 0.000000 5 C 4.353882 2.809431 2.414021 1.391457 0.000000 6 C 3.854700 2.425526 2.774883 2.405138 1.394727 7 C 2.575168 1.397804 2.397341 2.777198 2.415475 8 H 2.773442 2.147835 3.379459 3.860161 3.394813 9 H 4.722382 3.405083 3.859456 3.389412 2.151864 10 H 5.437871 3.893447 3.398693 2.153235 1.084015 11 H 4.688489 3.403494 2.151405 1.084632 2.149902 12 H 2.688367 2.127308 1.082854 2.161452 3.401147 13 O 1.490704 2.414250 3.541597 4.684419 4.969436 14 H 1.934586 3.085824 3.993092 5.221268 5.679792 15 O 1.486105 2.359996 3.461877 4.603659 4.904517 16 C 2.444516 3.689692 4.709270 5.937873 6.316487 17 C 3.762586 4.723214 5.746007 6.829360 7.047714 18 H 4.587921 5.698619 6.699051 7.840047 8.112261 19 H 4.076824 4.844033 6.002017 6.967206 6.969675 20 H 4.055646 4.801630 5.644955 6.638546 6.897129 21 H 2.680426 4.022370 4.788123 6.095725 6.693551 22 H 2.718410 4.079795 5.210360 6.458610 6.775572 23 O 1.291100 2.421156 2.816125 4.210260 5.056605 6 7 8 9 10 6 C 0.000000 7 C 1.391490 0.000000 8 H 2.146083 1.082969 0.000000 9 H 1.084589 2.148486 2.469478 0.000000 10 H 2.155091 3.398598 4.290528 2.482034 0.000000 11 H 3.390568 3.861808 4.944776 4.289009 2.481929 12 H 3.857602 3.370863 4.262700 4.942133 4.302221 13 O 4.233932 2.926875 2.747855 4.916052 6.016107 14 H 5.079658 3.811007 3.710004 5.812729 6.727003 15 O 4.193705 2.900779 2.763001 4.890920 5.950342 16 C 5.595093 4.274287 3.982198 6.245034 7.366122 17 C 6.238935 5.035671 4.612113 6.734713 8.027897 18 H 7.306478 6.071250 5.611173 7.798723 9.104413 19 H 5.996236 4.848487 4.236858 6.328372 7.904647 20 H 6.222778 5.153986 4.893736 6.748156 7.826243 21 H 6.168588 4.883850 4.783725 6.934929 7.750480 22 H 5.947732 4.568077 4.117330 6.535089 7.836994 23 O 4.845991 3.700945 4.041935 5.806433 6.115206 11 12 13 14 15 11 H 0.000000 12 H 2.492424 0.000000 13 O 5.596152 3.805468 0.000000 14 H 6.030866 4.015317 0.965612 0.000000 15 O 5.507394 3.721626 2.356740 2.907853 0.000000 16 C 6.783859 4.755952 2.952027 3.165154 1.419075 17 C 7.686471 5.890430 4.279503 4.611162 2.388473 18 H 8.671305 6.745814 4.976278 5.150931 3.340515 19 H 7.903352 6.326924 4.374096 4.861566 2.659724 20 H 7.418887 5.762477 4.876140 5.253219 2.662062 21 H 6.816721 4.586303 3.400293 3.361737 2.069164 22 H 7.347098 5.282941 2.637424 2.714537 2.071301 23 O 4.840346 2.437428 2.299891 2.177823 2.344238 16 17 18 19 20 16 C 0.000000 17 C 1.519708 0.000000 18 H 2.159108 1.093449 0.000000 19 H 2.167589 1.093023 1.770201 0.000000 20 H 2.165777 1.093065 1.770177 1.770259 0.000000 21 H 1.094937 2.161240 2.498337 3.074596 2.513475 22 H 1.097789 2.158569 2.492524 2.513565 3.072418 23 O 2.814241 4.229890 4.879333 4.810703 4.441471 21 22 23 21 H 0.000000 22 H 1.767366 0.000000 23 O 2.517211 3.126274 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 0.665954 0.747186 0.248688 2 6 0 -0.774845 0.217136 0.077373 3 6 0 -1.674150 0.923423 -0.716037 4 6 0 -2.984650 0.478349 -0.886924 5 6 0 -3.413089 -0.687688 -0.260067 6 6 0 -2.520253 -1.402992 0.537708 7 6 0 -1.213911 -0.953144 0.703087 8 1 0 -0.526625 -1.513939 1.324353 9 1 0 -2.845008 -2.312448 1.031425 10 1 0 -4.430973 -1.037305 -0.389567 11 1 0 -3.670203 1.042652 -1.509826 12 1 0 -1.326300 1.829801 -1.195674 13 8 0 0.893042 0.805121 1.720854 14 1 0 1.318581 1.666100 1.821042 15 8 0 1.483044 -0.404839 -0.213601 16 6 0 2.881769 -0.166137 -0.232626 17 6 0 3.579393 -1.403293 -0.773254 18 1 0 4.661872 -1.250452 -0.795868 19 1 0 3.372319 -2.275803 -0.148319 20 1 0 3.246366 -1.626117 -1.790226 21 1 0 3.106831 0.703945 -0.858079 22 1 0 3.240623 0.056026 0.780788 23 8 0 0.945816 1.874780 -0.314470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8127354 0.5545548 0.5098095 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 697.6190402444 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 : On-the-fly selection. 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001257 -0.000125 -0.000407 Ang= -0.15 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= 10046700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1828 1091. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-14 for 1737 1702. Error on total polarization charges = 0.02182 SCF Done: E(RB3LYP) = -575.563506662 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000256205 0.000104276 -0.000029125 2 6 0.000084834 0.000000567 -0.000234972 3 6 -0.000173968 -0.000006846 -0.000254598 4 6 0.000107652 0.000002844 0.000080635 5 6 -0.000032123 0.000009097 0.000002992 6 6 -0.000062288 -0.000010426 0.000107910 7 6 0.000037153 0.000007609 -0.000205856 8 1 -0.000024352 -0.000019353 0.000097656 9 1 0.000023188 -0.000002171 -0.000032626 10 1 -0.000012191 -0.000000032 -0.000013607 11 1 -0.000051781 0.000008229 -0.000016645 12 1 0.000110300 0.000052228 0.000169430 13 8 -0.000126200 -0.000250773 -0.000079734 14 1 -0.000070705 0.000050363 0.000112300 15 8 -0.000008714 0.000039465 0.000151394 16 6 -0.000119601 0.000005474 -0.000165706 17 6 0.000024241 -0.000055929 0.000107994 18 1 0.000034843 -0.000052663 0.000022771 19 1 -0.000018975 0.000021032 -0.000043257 20 1 -0.000025268 0.000000159 -0.000049341 21 1 0.000024905 0.000044871 -0.000033508 22 1 0.000076235 0.000040896 0.000076558 23 8 -0.000053391 0.000011083 0.000229335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256205 RMS 0.000096505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318214 RMS 0.000068551 Search for a local minimum. Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.24D-06 DEPred=-2.49D-06 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 8.8468D-01 9.3787D-02 Trust test= 8.98D-01 RLast= 3.13D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00271 0.00410 0.00542 0.00632 Eigenvalues --- 0.01387 0.02156 0.02170 0.02177 0.02177 Eigenvalues --- 0.02182 0.02186 0.02189 0.02206 0.05311 Eigenvalues --- 0.05620 0.05673 0.05848 0.09479 0.11058 Eigenvalues --- 0.11681 0.13722 0.15345 0.15955 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16033 0.16077 Eigenvalues --- 0.16622 0.18137 0.19426 0.21157 0.22006 Eigenvalues --- 0.22053 0.22353 0.23846 0.24842 0.25674 Eigenvalues --- 0.29774 0.30630 0.31599 0.33491 0.34031 Eigenvalues --- 0.34266 0.34359 0.34447 0.35102 0.35254 Eigenvalues --- 0.35357 0.35541 0.35690 0.37466 0.42322 Eigenvalues --- 0.42631 0.44811 0.46461 0.46798 0.47077 Eigenvalues --- 0.47638 0.55326 0.66383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.68673760D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79537 -1.21439 0.54933 -0.38894 0.27745 RFO-DIIS coefs: 0.02106 -0.03987 Iteration 1 RMS(Cart)= 0.00329587 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91912 -0.00032 -0.00081 -0.00013 -0.00094 2.91818 R2 2.81702 0.00028 0.00025 0.00072 0.00097 2.81799 R3 2.80833 0.00006 -0.00002 0.00019 0.00017 2.80850 R4 2.43982 -0.00016 -0.00010 -0.00026 -0.00035 2.43947 R5 2.63011 -0.00002 -0.00002 -0.00002 -0.00004 2.63007 R6 2.64147 0.00001 0.00000 0.00001 0.00002 2.64148 R7 2.63527 0.00006 0.00006 0.00011 0.00017 2.63544 R8 2.04630 0.00001 0.00001 -0.00004 -0.00002 2.04628 R9 2.62947 0.00000 0.00002 -0.00002 -0.00001 2.62947 R10 2.04966 -0.00005 -0.00011 -0.00003 -0.00014 2.04952 R11 2.63565 -0.00003 -0.00006 -0.00002 -0.00008 2.63557 R12 2.04849 -0.00002 -0.00003 -0.00000 -0.00003 2.04846 R13 2.62954 0.00006 0.00008 0.00009 0.00016 2.62970 R14 2.04958 -0.00004 -0.00009 -0.00002 -0.00011 2.04947 R15 2.04652 -0.00003 -0.00005 -0.00006 -0.00010 2.04641 R16 1.82474 -0.00015 -0.00019 -0.00010 -0.00029 1.82445 R17 2.68166 0.00007 -0.00010 0.00027 0.00017 2.68183 R18 2.87183 -0.00007 -0.00014 -0.00010 -0.00024 2.87159 R19 2.06913 0.00003 0.00008 0.00007 0.00015 2.06928 R20 2.07452 -0.00011 -0.00022 -0.00012 -0.00034 2.07418 R21 2.06632 -0.00004 -0.00013 0.00005 -0.00008 2.06624 R22 2.06551 -0.00000 0.00000 -0.00002 -0.00002 2.06549 R23 2.06559 -0.00003 -0.00004 -0.00005 -0.00009 2.06551 A1 1.83894 -0.00009 -0.00075 0.00052 -0.00022 1.83872 A2 1.78476 -0.00006 -0.00033 0.00008 -0.00025 1.78451 A3 2.04147 -0.00010 -0.00033 -0.00000 -0.00033 2.04113 A4 1.82717 0.00003 0.00003 -0.00023 -0.00020 1.82697 A5 1.94314 0.00012 0.00058 0.00007 0.00064 1.94378 A6 2.00662 0.00009 0.00068 -0.00040 0.00028 2.00690 A7 2.08491 0.00008 0.00016 0.00030 0.00046 2.08537 A8 2.13012 -0.00007 -0.00020 -0.00008 -0.00028 2.12984 A9 2.06813 -0.00001 0.00004 -0.00022 -0.00018 2.06795 A10 2.11193 -0.00000 -0.00006 0.00013 0.00006 2.11200 A11 2.05975 0.00020 0.00065 0.00070 0.00135 2.06109 A12 2.11151 -0.00020 -0.00059 -0.00082 -0.00141 2.11010 A13 2.09625 0.00001 0.00003 0.00003 0.00006 2.09631 A14 2.09244 -0.00001 0.00001 -0.00004 -0.00002 2.09241 A15 2.09450 -0.00000 -0.00004 0.00001 -0.00003 2.09447 A16 2.08330 -0.00000 0.00002 -0.00009 -0.00007 2.08323 A17 2.10085 0.00000 0.00001 0.00002 0.00003 2.10087 A18 2.09904 0.00000 -0.00003 0.00007 0.00004 2.09908 A19 2.09805 -0.00001 -0.00003 0.00000 -0.00003 2.09802 A20 2.09295 0.00001 0.00001 0.00005 0.00006 2.09302 A21 2.09219 -0.00000 0.00002 -0.00005 -0.00003 2.09215 A22 2.10872 0.00002 0.00001 0.00015 0.00016 2.10888 A23 2.08403 0.00010 0.00039 0.00022 0.00061 2.08464 A24 2.09044 -0.00011 -0.00040 -0.00037 -0.00077 2.08967 A25 1.77650 0.00003 0.00008 0.00026 0.00033 1.77683 A26 1.99952 0.00001 -0.00031 0.00005 -0.00025 1.99927 A27 1.89685 0.00004 -0.00005 0.00047 0.00042 1.89727 A28 1.92189 0.00002 0.00014 -0.00002 0.00013 1.92202 A29 1.92183 -0.00005 -0.00026 -0.00010 -0.00036 1.92147 A30 1.92765 -0.00005 -0.00006 -0.00037 -0.00043 1.92723 A31 1.92100 0.00002 0.00025 -0.00002 0.00023 1.92123 A32 1.87477 0.00001 -0.00002 0.00002 0.00000 1.87477 A33 1.92625 -0.00010 -0.00059 -0.00021 -0.00080 1.92545 A34 1.93850 0.00007 0.00031 0.00029 0.00060 1.93910 A35 1.93593 0.00005 0.00031 0.00004 0.00034 1.93627 A36 1.88699 -0.00000 -0.00005 -0.00006 -0.00011 1.88688 A37 1.88690 0.00000 -0.00011 -0.00016 -0.00027 1.88663 A38 1.88757 -0.00002 0.00013 0.00009 0.00022 1.88779 D1 2.22570 0.00003 0.00510 0.00065 0.00576 2.23146 D2 -0.90901 0.00003 0.00575 -0.00005 0.00570 -0.90331 D3 -2.15164 0.00001 0.00477 0.00061 0.00538 -2.14626 D4 0.99684 0.00001 0.00542 -0.00010 0.00532 1.00215 D5 0.05676 0.00001 0.00518 0.00015 0.00532 0.06208 D6 -3.07795 0.00002 0.00582 -0.00056 0.00526 -3.07269 D7 -2.36662 0.00001 0.00126 -0.00001 0.00124 -2.36538 D8 2.04142 0.00010 0.00187 -0.00021 0.00167 2.04309 D9 -0.13699 -0.00010 0.00069 0.00040 0.00108 -0.13590 D10 3.08439 0.00000 0.00198 -0.00028 0.00170 3.08609 D11 -1.28401 -0.00011 0.00106 0.00024 0.00131 -1.28270 D12 0.85361 0.00012 0.00222 -0.00008 0.00214 0.85574 D13 -3.13528 0.00001 0.00060 -0.00011 0.00049 -3.13479 D14 0.00481 0.00003 0.00134 -0.00072 0.00062 0.00543 D15 -0.00033 0.00001 -0.00003 0.00057 0.00055 0.00022 D16 3.13976 0.00002 0.00072 -0.00004 0.00068 3.14044 D17 3.13454 -0.00001 -0.00063 0.00033 -0.00030 3.13425 D18 -0.00610 -0.00000 -0.00042 0.00055 0.00013 -0.00597 D19 -0.00023 -0.00001 0.00001 -0.00037 -0.00036 -0.00059 D20 -3.14087 0.00000 0.00022 -0.00016 0.00007 -3.14080 D21 0.00046 -0.00000 0.00005 -0.00033 -0.00028 0.00017 D22 -3.14094 -0.00000 0.00016 -0.00060 -0.00045 -3.14139 D23 -3.13959 -0.00002 -0.00072 0.00030 -0.00042 -3.14001 D24 0.00220 -0.00002 -0.00061 0.00003 -0.00058 0.00161 D25 -0.00002 -0.00000 -0.00005 -0.00013 -0.00018 -0.00020 D26 3.14108 -0.00000 -0.00002 -0.00014 -0.00016 3.14092 D27 3.14137 -0.00000 -0.00016 0.00015 -0.00001 3.14136 D28 -0.00071 -0.00000 -0.00012 0.00013 0.00001 -0.00071 D29 -0.00052 0.00000 0.00003 0.00033 0.00036 -0.00017 D30 3.14038 0.00000 -0.00001 0.00021 0.00020 3.14058 D31 3.14156 0.00000 -0.00000 0.00034 0.00034 -3.14129 D32 -0.00072 0.00000 -0.00004 0.00022 0.00018 -0.00054 D33 0.00066 0.00000 -0.00001 -0.00008 -0.00009 0.00057 D34 3.14130 -0.00001 -0.00022 -0.00029 -0.00052 3.14078 D35 -3.14025 0.00000 0.00003 0.00004 0.00007 -3.14018 D36 0.00039 -0.00001 -0.00018 -0.00017 -0.00036 0.00004 D37 -3.10407 -0.00002 -0.00168 0.00001 -0.00167 -3.10574 D38 -0.99045 -0.00004 -0.00170 -0.00015 -0.00185 -0.99229 D39 1.07371 -0.00004 -0.00179 -0.00020 -0.00199 1.07172 D40 -3.13743 0.00001 -0.00020 -0.00035 -0.00055 -3.13798 D41 -1.04482 -0.00001 -0.00045 -0.00038 -0.00083 -1.04565 D42 1.05493 0.00004 0.00013 -0.00004 0.00009 1.05502 D43 1.03568 -0.00002 -0.00031 -0.00040 -0.00071 1.03497 D44 3.12829 -0.00003 -0.00056 -0.00043 -0.00099 3.12730 D45 -1.05514 0.00002 0.00002 -0.00009 -0.00007 -1.05522 D46 -1.03151 -0.00001 -0.00040 -0.00019 -0.00059 -1.03210 D47 1.06110 -0.00003 -0.00065 -0.00022 -0.00087 1.06023 D48 -3.12233 0.00002 -0.00007 0.00012 0.00005 -3.12229 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.011762 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-1.072286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033644 0.007484 0.013919 2 6 0 0.028987 -0.001582 1.558121 3 6 0 1.237535 -0.052806 2.246464 4 6 0 1.270122 -0.070558 3.640586 5 6 0 0.083813 -0.037172 4.367016 6 6 0 -1.132977 0.014276 3.687370 7 6 0 -1.157642 0.032153 2.296126 8 1 0 -2.106828 0.071396 1.776310 9 1 0 -2.063137 0.039648 4.244473 10 1 0 0.104172 -0.051425 5.450730 11 1 0 2.222232 -0.110426 4.158429 12 1 0 2.152805 -0.079822 1.668451 13 8 0 -0.891134 -1.090373 -0.390092 14 1 0 -0.390160 -1.521717 -1.093708 15 8 0 -0.707779 1.257642 -0.296192 16 6 0 -0.796857 1.562675 -1.679320 17 6 0 -1.531133 2.883234 -1.840827 18 1 0 -1.618025 3.142364 -2.899524 19 1 0 -2.538722 2.827158 -1.420957 20 1 0 -0.996248 3.691878 -1.336165 21 1 0 0.205155 1.626719 -2.116276 22 1 0 -1.335199 0.765149 -2.207419 23 8 0 1.180274 -0.105167 -0.568319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544235 0.000000 3 C 2.537172 1.391771 0.000000 4 C 3.832451 2.425249 1.394617 0.000000 5 C 4.353615 2.809656 2.414138 1.391454 0.000000 6 C 3.854256 2.425719 2.774894 2.405051 1.394684 7 C 2.574536 1.397812 2.397197 2.777078 2.415492 8 H 2.773396 2.148171 3.379532 3.859983 3.394474 9 H 4.721770 3.405169 3.859407 3.389313 2.151816 10 H 5.437587 3.893654 3.398799 2.153236 1.083999 11 H 4.688367 3.403494 2.151409 1.084557 2.149816 12 H 2.689971 2.128120 1.082843 2.160679 3.400706 13 O 1.491217 2.414047 3.543896 4.685874 4.968886 14 H 1.935175 3.085238 3.995477 5.222637 5.678735 15 O 1.486194 2.359438 3.459280 4.601568 4.903944 16 C 2.444465 3.689166 4.707473 5.936435 6.316112 17 C 3.762785 4.723239 5.743848 6.827723 7.047988 18 H 4.587334 5.698039 6.696605 7.838195 8.112232 19 H 4.077560 4.844565 6.000357 6.965865 6.970130 20 H 4.056866 4.803087 5.643374 6.637801 6.899176 21 H 2.681244 4.022883 4.787494 6.095602 6.694500 22 H 2.717007 4.077765 5.208174 6.456413 6.773515 23 O 1.290912 2.420318 2.815852 4.210007 5.056124 6 7 8 9 10 6 C 0.000000 7 C 1.391577 0.000000 8 H 2.145647 1.082915 0.000000 9 H 1.084530 2.148496 2.468755 0.000000 10 H 2.155062 3.398630 4.290102 2.482051 0.000000 11 H 3.390409 3.861612 4.944524 4.288859 2.481874 12 H 3.857623 3.371286 4.263681 4.942098 4.301551 13 O 4.231363 2.923501 2.742429 4.912203 6.015417 14 H 5.076392 3.807166 3.704316 5.808003 6.725756 15 O 4.194701 2.902467 2.767631 4.892662 5.949793 16 C 5.595702 4.275142 3.985137 6.246152 7.365785 17 C 6.241027 5.038109 4.617525 6.737944 8.028278 18 H 7.308035 6.072902 5.615442 7.801389 9.104559 19 H 5.998619 4.851407 4.243027 6.331943 7.905139 20 H 6.227307 5.158796 4.901916 6.754299 7.828486 21 H 6.170322 4.885606 4.787120 6.937079 7.751512 22 H 5.945859 4.566259 4.116649 6.533235 7.834910 23 O 4.845234 3.699967 4.041473 5.805485 6.114723 11 12 13 14 15 11 H 0.000000 12 H 2.491134 0.000000 13 O 5.598427 3.811086 0.000000 14 H 6.033347 4.021847 0.965458 0.000000 15 O 5.504564 3.719082 2.357034 2.908909 0.000000 16 C 6.781849 4.754563 2.951213 3.165725 1.419163 17 C 7.683803 5.887795 4.278292 4.611247 2.388799 18 H 8.668501 6.742999 4.974101 5.149978 3.340369 19 H 7.900990 6.324982 4.373131 4.861700 2.660983 20 H 7.416650 5.759337 4.876066 5.254303 2.662755 21 H 6.816025 4.585823 3.400610 3.363435 2.069389 22 H 7.344792 5.282283 2.634925 2.713523 2.070988 23 O 4.840233 2.439180 2.300680 2.179200 2.344365 16 17 18 19 20 16 C 0.000000 17 C 1.519580 0.000000 18 H 2.158386 1.093406 0.000000 19 H 2.167894 1.093010 1.770084 0.000000 20 H 2.165876 1.093019 1.769933 1.770355 0.000000 21 H 1.095016 2.160879 2.496927 3.074636 2.513329 22 H 1.097610 2.158486 2.492017 2.513736 3.072411 23 O 2.815149 4.231022 4.879698 4.812115 4.443465 21 22 23 21 H 0.000000 22 H 1.767286 0.000000 23 O 2.519217 3.125972 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 0.665885 0.746798 0.249975 2 6 0 -0.774523 0.217516 0.077499 3 6 0 -1.672597 0.922436 -0.718476 4 6 0 -2.983264 0.477724 -0.889761 5 6 0 -3.413055 -0.686777 -0.260984 6 6 0 -2.521369 -1.401039 0.538935 7 6 0 -1.214928 -0.951402 0.704839 8 1 0 -0.529267 -1.511643 1.328299 9 1 0 -2.846982 -2.309363 1.034041 10 1 0 -4.431040 -1.035975 -0.390677 11 1 0 -3.667859 1.041201 -1.514330 12 1 0 -1.325032 1.827616 -1.200551 13 8 0 0.893391 0.799490 1.722792 14 1 0 1.317854 1.660422 1.826404 15 8 0 1.482529 -0.404060 -0.216277 16 6 0 2.881493 -0.166053 -0.232925 17 6 0 3.579655 -1.401867 -0.775565 18 1 0 4.661998 -1.248128 -0.796441 19 1 0 3.372606 -2.276074 -0.153019 20 1 0 3.248365 -1.622362 -1.793563 21 1 0 3.107993 0.705369 -0.856127 22 1 0 3.238685 0.053685 0.781410 23 8 0 0.945190 1.875975 -0.309847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8127070 0.5543985 0.5100442 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 697.6300335994 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 : On-the-fly selection. 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000504 0.000065 0.000052 Ang= -0.06 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= 10035723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1810. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1829 860. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1810. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-14 for 1727 1702. Error on total polarization charges = 0.02182 SCF Done: E(RB3LYP) = -575.563508099 A.U. after 10 cycles NFock= 10 Conv=0.11D-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 0.000157895 0.000085570 0.000000039 2 6 0.000022980 -0.000005783 -0.000046889 3 6 -0.000063655 0.000006069 -0.000074054 4 6 0.000004971 0.000008449 0.000033060 5 6 -0.000004627 0.000014408 0.000004508 6 6 -0.000016994 -0.000013521 0.000009579 7 6 0.000017327 -0.000004757 -0.000020386 8 1 -0.000012261 -0.000008058 0.000006056 9 1 -0.000009729 -0.000005210 -0.000014792 10 1 -0.000010661 0.000002509 0.000000372 11 1 -0.000005761 0.000016588 -0.000002305 12 1 0.000018967 0.000008359 0.000050627 13 8 -0.000057854 -0.000092017 -0.000004727 14 1 0.000016223 0.000010664 0.000011079 15 8 -0.000025846 0.000016032 0.000052060 16 6 -0.000014747 0.000009958 -0.000077370 17 6 0.000002287 -0.000035724 0.000037384 18 1 0.000004634 -0.000013046 -0.000010639 19 1 -0.000009872 -0.000001045 -0.000016124 20 1 -0.000010857 0.000002608 -0.000010195 21 1 0.000004247 0.000022618 -0.000000320 22 1 0.000023011 -0.000002456 0.000013876 23 8 -0.000029680 -0.000022215 0.000059160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157895 RMS 0.000034750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100514 RMS 0.000020288 Search for a local minimum. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.44D-06 DEPred=-1.07D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 8.8468D-01 4.4568D-02 Trust test= 1.34D+00 RLast= 1.49D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00281 0.00414 0.00537 0.00654 Eigenvalues --- 0.01396 0.02160 0.02166 0.02175 0.02181 Eigenvalues --- 0.02183 0.02187 0.02193 0.02301 0.05312 Eigenvalues --- 0.05454 0.05671 0.05889 0.09563 0.10075 Eigenvalues --- 0.11401 0.13372 0.14063 0.15864 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16035 0.16073 Eigenvalues --- 0.16618 0.17113 0.19453 0.21237 0.21971 Eigenvalues --- 0.22066 0.22373 0.23662 0.24804 0.25034 Eigenvalues --- 0.29178 0.30040 0.31686 0.32597 0.33684 Eigenvalues --- 0.34208 0.34346 0.34426 0.34546 0.35254 Eigenvalues --- 0.35293 0.35517 0.35579 0.35716 0.42324 Eigenvalues --- 0.42787 0.45121 0.46469 0.46809 0.47096 Eigenvalues --- 0.47668 0.54589 0.65822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.45190979D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00172 0.23346 -0.18103 -0.02642 -0.04340 RFO-DIIS coefs: 0.04271 0.00934 -0.03636 Iteration 1 RMS(Cart)= 0.00411191 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91818 -0.00007 -0.00014 -0.00016 -0.00031 2.91788 R2 2.81799 0.00010 -0.00022 0.00054 0.00032 2.81831 R3 2.80850 0.00004 -0.00030 0.00034 0.00004 2.80854 R4 2.43947 -0.00006 0.00011 -0.00022 -0.00010 2.43937 R5 2.63007 -0.00004 0.00002 -0.00009 -0.00007 2.62999 R6 2.64148 0.00000 -0.00001 0.00001 -0.00000 2.64148 R7 2.63544 0.00002 -0.00002 0.00007 0.00005 2.63549 R8 2.04628 -0.00001 0.00000 -0.00002 -0.00002 2.04625 R9 2.62947 -0.00000 0.00001 -0.00001 0.00000 2.62947 R10 2.04952 -0.00000 -0.00004 0.00001 -0.00003 2.04949 R11 2.63557 0.00000 -0.00003 0.00001 -0.00001 2.63556 R12 2.04846 -0.00000 -0.00002 0.00001 -0.00001 2.04845 R13 2.62970 0.00000 0.00001 0.00003 0.00004 2.62974 R14 2.04947 -0.00000 -0.00003 0.00000 -0.00002 2.04944 R15 2.04641 0.00000 -0.00001 0.00000 -0.00000 2.04641 R16 1.82445 -0.00001 -0.00003 -0.00003 -0.00006 1.82439 R17 2.68183 0.00004 -0.00015 0.00018 0.00003 2.68186 R18 2.87159 -0.00002 -0.00002 -0.00005 -0.00007 2.87152 R19 2.06928 0.00000 0.00008 -0.00001 0.00007 2.06935 R20 2.07418 -0.00002 -0.00011 -0.00002 -0.00013 2.07405 R21 2.06624 0.00000 -0.00008 0.00007 -0.00001 2.06623 R22 2.06549 0.00000 -0.00003 0.00002 -0.00001 2.06548 R23 2.06551 0.00000 0.00001 -0.00001 -0.00000 2.06550 A1 1.83872 -0.00003 -0.00035 -0.00007 -0.00042 1.83830 A2 1.78451 -0.00003 -0.00004 0.00002 -0.00002 1.78449 A3 2.04113 -0.00001 0.00008 -0.00007 0.00001 2.04114 A4 1.82697 0.00000 0.00007 -0.00017 -0.00010 1.82687 A5 1.94378 0.00001 0.00023 -0.00017 0.00005 1.94383 A6 2.00690 0.00005 -0.00002 0.00042 0.00040 2.00730 A7 2.08537 0.00001 0.00002 0.00012 0.00014 2.08551 A8 2.12984 -0.00001 -0.00009 0.00001 -0.00008 2.12976 A9 2.06795 -0.00001 0.00007 -0.00012 -0.00006 2.06789 A10 2.11200 0.00001 -0.00005 0.00008 0.00003 2.11202 A11 2.06109 0.00004 0.00000 0.00038 0.00038 2.06148 A12 2.11010 -0.00005 0.00005 -0.00046 -0.00041 2.10968 A13 2.09631 0.00000 -0.00000 0.00003 0.00002 2.09633 A14 2.09241 -0.00001 0.00004 -0.00010 -0.00006 2.09235 A15 2.09447 0.00001 -0.00004 0.00007 0.00003 2.09450 A16 2.08323 -0.00001 0.00004 -0.00008 -0.00004 2.08319 A17 2.10087 0.00000 -0.00001 0.00002 0.00001 2.10088 A18 2.09908 0.00001 -0.00003 0.00006 0.00003 2.09911 A19 2.09802 -0.00000 -0.00002 0.00001 -0.00001 2.09800 A20 2.09302 0.00001 -0.00002 0.00007 0.00005 2.09307 A21 2.09215 -0.00001 0.00004 -0.00008 -0.00004 2.09211 A22 2.10888 0.00001 -0.00004 0.00009 0.00006 2.10893 A23 2.08464 0.00001 0.00009 0.00008 0.00016 2.08480 A24 2.08967 -0.00002 -0.00005 -0.00017 -0.00022 2.08945 A25 1.77683 -0.00001 0.00014 -0.00012 0.00002 1.77685 A26 1.99927 0.00004 -0.00032 0.00031 -0.00001 1.99925 A27 1.89727 -0.00001 -0.00018 0.00012 -0.00006 1.89721 A28 1.92202 0.00001 0.00021 0.00003 0.00024 1.92226 A29 1.92147 -0.00001 -0.00002 -0.00009 -0.00012 1.92135 A30 1.92723 -0.00001 -0.00014 -0.00006 -0.00020 1.92703 A31 1.92123 0.00001 0.00025 -0.00010 0.00015 1.92137 A32 1.87477 0.00000 -0.00011 0.00010 -0.00001 1.87476 A33 1.92545 -0.00002 -0.00012 -0.00013 -0.00024 1.92520 A34 1.93910 0.00002 -0.00005 0.00026 0.00022 1.93932 A35 1.93627 0.00001 0.00010 -0.00000 0.00010 1.93637 A36 1.88688 -0.00000 0.00009 -0.00008 0.00001 1.88689 A37 1.88663 -0.00000 -0.00005 -0.00008 -0.00013 1.88650 A38 1.88779 -0.00001 0.00002 0.00002 0.00004 1.88783 D1 2.23146 -0.00000 -0.00180 0.00009 -0.00171 2.22975 D2 -0.90331 -0.00000 -0.00137 -0.00028 -0.00165 -0.90496 D3 -2.14626 -0.00002 -0.00185 -0.00011 -0.00196 -2.14822 D4 1.00215 -0.00002 -0.00142 -0.00048 -0.00190 1.00025 D5 0.06208 0.00002 -0.00187 0.00041 -0.00145 0.06063 D6 -3.07269 0.00002 -0.00144 0.00004 -0.00139 -3.07408 D7 -2.36538 -0.00000 -0.00030 0.00006 -0.00025 -2.36562 D8 2.04309 0.00004 -0.00016 0.00012 -0.00004 2.04305 D9 -0.13590 -0.00003 -0.00030 -0.00019 -0.00049 -0.13639 D10 3.08609 0.00001 -0.00034 0.00008 -0.00026 3.08583 D11 -1.28270 -0.00003 -0.00071 -0.00004 -0.00075 -1.28345 D12 0.85574 0.00001 -0.00039 -0.00012 -0.00051 0.85523 D13 -3.13479 -0.00001 0.00043 -0.00046 -0.00003 -3.13482 D14 0.00543 -0.00000 0.00067 -0.00055 0.00012 0.00556 D15 0.00022 -0.00000 0.00002 -0.00011 -0.00009 0.00013 D16 3.14044 -0.00000 0.00025 -0.00019 0.00007 3.14051 D17 3.13425 0.00000 -0.00040 0.00041 0.00001 3.13426 D18 -0.00597 0.00000 -0.00043 0.00039 -0.00004 -0.00601 D19 -0.00059 0.00000 0.00002 0.00005 0.00007 -0.00052 D20 -3.14080 0.00000 -0.00001 0.00002 0.00002 -3.14079 D21 0.00017 0.00000 -0.00003 0.00004 0.00001 0.00019 D22 -3.14139 0.00000 0.00001 0.00002 0.00002 -3.14136 D23 -3.14001 0.00000 -0.00027 0.00012 -0.00015 -3.14016 D24 0.00161 0.00000 -0.00023 0.00010 -0.00014 0.00148 D25 -0.00020 0.00000 -0.00001 0.00009 0.00008 -0.00012 D26 3.14092 -0.00000 0.00003 -0.00006 -0.00003 3.14089 D27 3.14136 0.00000 -0.00004 0.00011 0.00007 3.14143 D28 -0.00071 -0.00000 -0.00001 -0.00004 -0.00004 -0.00075 D29 -0.00017 -0.00000 0.00005 -0.00015 -0.00009 -0.00026 D30 3.14058 -0.00000 0.00003 0.00002 0.00005 3.14063 D31 -3.14129 -0.00000 0.00001 0.00000 0.00002 -3.14127 D32 -0.00054 0.00000 -0.00000 0.00017 0.00016 -0.00038 D33 0.00057 0.00000 -0.00006 0.00008 0.00002 0.00059 D34 3.14078 0.00000 -0.00003 0.00010 0.00008 3.14086 D35 -3.14018 -0.00000 -0.00004 -0.00009 -0.00013 -3.14030 D36 0.00004 -0.00000 -0.00001 -0.00006 -0.00007 -0.00003 D37 -3.10574 -0.00002 -0.00585 -0.00009 -0.00594 -3.11167 D38 -0.99229 -0.00003 -0.00600 -0.00007 -0.00607 -0.99837 D39 1.07172 -0.00002 -0.00602 0.00002 -0.00601 1.06571 D40 -3.13798 0.00000 -0.00081 0.00007 -0.00074 -3.13871 D41 -1.04565 -0.00000 -0.00080 0.00006 -0.00074 -1.04639 D42 1.05502 0.00001 -0.00073 0.00025 -0.00048 1.05454 D43 1.03497 -0.00000 -0.00087 -0.00000 -0.00087 1.03410 D44 3.12730 -0.00000 -0.00086 -0.00002 -0.00088 3.12642 D45 -1.05522 0.00001 -0.00080 0.00018 -0.00062 -1.05583 D46 -1.03210 -0.00001 -0.00079 -0.00003 -0.00083 -1.03292 D47 1.06023 -0.00001 -0.00078 -0.00005 -0.00083 1.05940 D48 -3.12229 0.00000 -0.00072 0.00015 -0.00057 -3.12285 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016734 0.001800 NO RMS Displacement 0.004112 0.001200 NO Predicted change in Energy=-3.106971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034600 0.007973 0.013948 2 6 0 0.029750 -0.001289 1.557987 3 6 0 1.237948 -0.055956 2.246601 4 6 0 1.270183 -0.073946 3.640754 5 6 0 0.083831 -0.037342 4.366959 6 6 0 -1.132651 0.017463 3.687036 7 6 0 -1.156924 0.035573 2.295769 8 1 0 -2.105982 0.077506 1.775931 9 1 0 -2.062885 0.045410 4.243870 10 1 0 0.103930 -0.051797 5.450671 11 1 0 2.222083 -0.116505 4.158738 12 1 0 2.153498 -0.085333 1.669169 13 8 0 -0.891515 -1.089095 -0.389765 14 1 0 -0.391234 -1.520960 -1.093510 15 8 0 -0.705778 1.258802 -0.296066 16 6 0 -0.794164 1.564273 -1.679157 17 6 0 -1.534792 2.881204 -1.840917 18 1 0 -1.620529 3.140774 -2.899595 19 1 0 -2.543046 2.819770 -1.423413 20 1 0 -1.005103 3.692154 -1.334480 21 1 0 0.208146 1.633820 -2.114679 22 1 0 -1.327562 0.764345 -2.208494 23 8 0 1.181093 -0.106114 -0.568160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544074 0.000000 3 C 2.537099 1.391733 0.000000 4 C 3.832375 2.425258 1.394642 0.000000 5 C 4.353524 2.809724 2.414176 1.391454 0.000000 6 C 3.854106 2.425774 2.774884 2.405018 1.394678 7 C 2.574334 1.397811 2.397124 2.777018 2.415495 8 H 2.773357 2.148269 3.379528 3.859922 3.394391 9 H 4.721555 3.405183 3.859385 3.389298 2.151833 10 H 5.437493 3.893719 3.398835 2.153239 1.083996 11 H 4.688268 3.403455 2.151384 1.084542 2.149824 12 H 2.690388 2.128316 1.082831 2.160445 3.400572 13 O 1.491386 2.413667 3.542939 4.684929 4.968290 14 H 1.935313 3.084974 3.994598 5.221821 5.678339 15 O 1.486217 2.359309 3.460031 4.602086 4.903801 16 C 2.444488 3.689026 4.708099 5.936897 6.315976 17 C 3.762841 4.723251 5.746547 6.830045 7.048090 18 H 4.587225 5.697896 6.698755 7.840078 8.112217 19 H 4.076331 4.844213 6.002893 6.968508 6.970795 20 H 4.058624 4.804040 5.648341 6.641792 6.899371 21 H 2.684130 4.024162 4.789217 6.096672 6.694764 22 H 2.714191 4.076134 5.206016 6.454821 6.772836 23 O 1.290857 2.420141 2.815783 4.209980 5.056097 6 7 8 9 10 6 C 0.000000 7 C 1.391597 0.000000 8 H 2.145530 1.082913 0.000000 9 H 1.084518 2.148478 2.468524 0.000000 10 H 2.155073 3.398646 4.290005 2.482117 0.000000 11 H 3.390382 3.861537 4.944447 4.288871 2.481905 12 H 3.857606 3.371370 4.263928 4.942070 4.301350 13 O 4.231185 2.923596 2.743379 4.912208 6.014782 14 H 5.076423 3.807399 3.705286 5.808232 6.725321 15 O 4.193834 2.901281 2.765719 4.891327 5.949646 16 C 5.594928 4.274173 3.983588 6.244905 7.365643 17 C 6.238669 5.035134 4.611786 6.733888 8.028397 18 H 7.305943 6.070339 5.610689 7.797824 9.104571 19 H 5.996568 4.848237 4.236371 6.328169 7.906037 20 H 6.223764 5.154837 4.894106 6.748010 7.828499 21 H 6.170109 4.885679 4.786873 6.936265 7.751561 22 H 5.945847 4.566028 4.117442 6.533802 7.834416 23 O 4.845140 3.699796 4.041453 5.805341 6.114701 11 12 13 14 15 11 H 0.000000 12 H 2.490708 0.000000 13 O 5.597259 3.810361 0.000000 14 H 6.032249 4.021080 0.965425 0.000000 15 O 5.505371 3.720793 2.357094 2.908940 0.000000 16 C 6.782608 4.756174 2.951672 3.166070 1.419177 17 C 7.687407 5.892752 4.275853 4.609273 2.388727 18 H 8.671539 6.747196 4.972172 5.148289 3.340203 19 H 7.904972 6.329393 4.367517 4.856035 2.661407 20 H 7.422672 5.767848 4.875010 5.254661 2.662537 21 H 6.817282 4.588833 3.405708 3.369671 2.069602 22 H 7.342855 5.279772 2.633087 2.709708 2.070865 23 O 4.840179 2.439599 2.300821 2.179448 2.344635 16 17 18 19 20 16 C 0.000000 17 C 1.519541 0.000000 18 H 2.158172 1.093401 0.000000 19 H 2.168010 1.093005 1.770084 0.000000 20 H 2.165912 1.093018 1.769845 1.770376 0.000000 21 H 1.095053 2.160728 2.496209 3.074636 2.513449 22 H 1.097541 2.158507 2.492161 2.513668 3.072450 23 O 2.815341 4.233204 4.881287 4.812637 4.448993 21 22 23 21 H 0.000000 22 H 1.767254 0.000000 23 O 2.523037 3.121176 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 0.665671 0.747173 0.249513 2 6 0 -0.774472 0.217561 0.077278 3 6 0 -1.674060 0.924086 -0.715491 4 6 0 -2.984647 0.478918 -0.886409 5 6 0 -3.412842 -0.687693 -0.260460 6 6 0 -2.519652 -1.403544 0.536344 7 6 0 -1.213309 -0.953420 0.701861 8 1 0 -0.526611 -1.515094 1.322883 9 1 0 -2.843905 -2.313547 1.029229 10 1 0 -4.430748 -1.037219 -0.389862 11 1 0 -3.670375 1.043726 -1.508501 12 1 0 -1.328119 1.830875 -1.195679 13 8 0 0.893543 0.797822 1.722517 14 1 0 1.317870 1.658648 1.827260 15 8 0 1.482502 -0.402891 -0.218438 16 6 0 2.881356 -0.164211 -0.235916 17 6 0 3.580221 -1.402309 -0.772299 18 1 0 4.662402 -1.247630 -0.794292 19 1 0 3.374196 -2.273513 -0.145228 20 1 0 3.248974 -1.628337 -1.789095 21 1 0 3.107818 0.704177 -0.863418 22 1 0 3.238025 0.060748 0.777384 23 8 0 0.944064 1.877294 -0.308731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8130568 0.5545960 0.5098943 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 697.6398637892 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 : On-the-fly selection. 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000374 -0.000077 -0.000148 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10068672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1817. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1793 1161. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1817. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-14 for 1730 1705. Error on total polarization charges = 0.02183 SCF Done: E(RB3LYP) = -575.563508307 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.000099901 0.000050349 0.000033457 2 6 0.000008690 0.000005700 0.000005129 3 6 -0.000017534 0.000012957 -0.000009352 4 6 -0.000019619 0.000006958 0.000022780 5 6 0.000005148 0.000001335 0.000005525 6 6 -0.000004031 -0.000001764 -0.000016961 7 6 -0.000007854 -0.000003500 0.000028821 8 1 0.000001134 -0.000012203 -0.000010453 9 1 -0.000014551 -0.000009237 -0.000007913 10 1 -0.000011183 0.000006015 0.000003250 11 1 0.000001198 0.000017248 0.000004950 12 1 0.000007305 0.000011242 0.000013117 13 8 -0.000047419 -0.000055079 -0.000020351 14 1 0.000031472 -0.000007281 -0.000012932 15 8 0.000015886 -0.000012706 0.000017129 16 6 0.000008962 0.000009880 -0.000032566 17 6 -0.000000509 -0.000017039 -0.000003010 18 1 -0.000006120 -0.000000548 -0.000016009 19 1 -0.000000665 -0.000012542 -0.000008934 20 1 -0.000008408 -0.000003514 -0.000000978 21 1 0.000002071 0.000001012 0.000011583 22 1 -0.000002058 -0.000010982 -0.000005918 23 8 -0.000041816 0.000023703 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099901 RMS 0.000020990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081709 RMS 0.000011936 Search for a local minimum. Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.09D-07 DEPred=-3.11D-07 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.15D-02 DXMaxT set to 5.26D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.00290 0.00388 0.00536 0.00647 Eigenvalues --- 0.01393 0.02161 0.02167 0.02175 0.02181 Eigenvalues --- 0.02183 0.02186 0.02196 0.02269 0.05312 Eigenvalues --- 0.05439 0.05676 0.05864 0.09887 0.10300 Eigenvalues --- 0.11372 0.13009 0.13905 0.15917 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16037 0.16117 Eigenvalues --- 0.16826 0.17604 0.19454 0.21260 0.21962 Eigenvalues --- 0.22061 0.22454 0.23473 0.24827 0.24963 Eigenvalues --- 0.29462 0.30010 0.31532 0.32406 0.33877 Eigenvalues --- 0.34214 0.34365 0.34475 0.34645 0.35253 Eigenvalues --- 0.35315 0.35559 0.35664 0.35772 0.42325 Eigenvalues --- 0.42695 0.45046 0.46491 0.46817 0.47148 Eigenvalues --- 0.47585 0.54818 0.65831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.55528698D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86428 0.18303 -0.03727 -0.02882 0.00743 RFO-DIIS coefs: 0.00695 0.00119 0.00080 0.00240 Iteration 1 RMS(Cart)= 0.00140541 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91788 0.00002 -0.00003 0.00004 0.00000 2.91788 R2 2.81831 0.00008 0.00008 0.00023 0.00031 2.81862 R3 2.80854 -0.00001 0.00008 -0.00001 0.00007 2.80861 R4 2.43937 -0.00004 -0.00006 -0.00005 -0.00011 2.43926 R5 2.62999 -0.00001 0.00001 -0.00003 -0.00002 2.62997 R6 2.64148 0.00001 0.00000 0.00002 0.00002 2.64150 R7 2.63549 0.00001 0.00001 0.00002 0.00003 2.63552 R8 2.04625 0.00000 -0.00000 0.00000 0.00000 2.04626 R9 2.62947 -0.00001 -0.00000 -0.00001 -0.00001 2.62945 R10 2.04949 0.00001 -0.00001 0.00002 0.00001 2.04949 R11 2.63556 0.00001 -0.00000 0.00002 0.00001 2.63557 R12 2.04845 0.00000 -0.00000 0.00001 0.00000 2.04846 R13 2.62974 -0.00001 0.00001 -0.00002 -0.00002 2.62972 R14 2.04944 0.00000 -0.00001 0.00001 0.00001 2.04945 R15 2.04641 0.00000 -0.00001 0.00001 0.00000 2.04641 R16 1.82439 0.00002 -0.00002 0.00003 0.00002 1.82441 R17 2.68186 0.00003 0.00001 0.00006 0.00006 2.68192 R18 2.87152 -0.00000 -0.00000 -0.00001 -0.00001 2.87150 R19 2.06935 -0.00001 -0.00000 -0.00001 -0.00002 2.06933 R20 2.07405 0.00001 -0.00000 0.00003 0.00003 2.07408 R21 2.06623 0.00001 -0.00001 0.00004 0.00003 2.06626 R22 2.06548 -0.00000 0.00000 -0.00001 -0.00001 2.06547 R23 2.06550 0.00000 -0.00001 0.00001 0.00000 2.06551 A1 1.83830 0.00000 0.00007 0.00001 0.00009 1.83839 A2 1.78449 0.00001 -0.00001 0.00002 0.00000 1.78449 A3 2.04114 0.00002 -0.00001 0.00011 0.00010 2.04124 A4 1.82687 -0.00000 -0.00006 -0.00001 -0.00007 1.82680 A5 1.94383 -0.00001 0.00003 -0.00003 -0.00001 1.94383 A6 2.00730 -0.00003 -0.00001 -0.00010 -0.00011 2.00718 A7 2.08551 0.00000 0.00002 -0.00000 0.00002 2.08553 A8 2.12976 0.00001 -0.00001 0.00003 0.00002 2.12978 A9 2.06789 -0.00001 -0.00001 -0.00003 -0.00004 2.06785 A10 2.11202 0.00000 0.00000 0.00002 0.00002 2.11204 A11 2.06148 0.00000 0.00006 0.00002 0.00008 2.06156 A12 2.10968 -0.00001 -0.00006 -0.00004 -0.00010 2.10958 A13 2.09633 0.00000 -0.00000 0.00001 0.00001 2.09634 A14 2.09235 -0.00001 0.00001 -0.00006 -0.00005 2.09230 A15 2.09450 0.00001 -0.00001 0.00005 0.00004 2.09454 A16 2.08319 -0.00001 0.00000 -0.00003 -0.00003 2.08316 A17 2.10088 0.00000 -0.00000 0.00001 0.00001 2.10089 A18 2.09911 0.00000 -0.00000 0.00002 0.00001 2.09913 A19 2.09800 0.00000 -0.00000 0.00001 0.00001 2.09801 A20 2.09307 0.00000 -0.00000 0.00003 0.00003 2.09310 A21 2.09211 -0.00001 0.00000 -0.00004 -0.00004 2.09207 A22 2.10893 0.00001 0.00001 0.00002 0.00003 2.10896 A23 2.08480 -0.00001 0.00003 -0.00005 -0.00002 2.08478 A24 2.08945 0.00000 -0.00003 0.00003 -0.00001 2.08945 A25 1.77685 -0.00001 0.00004 -0.00010 -0.00005 1.77679 A26 1.99925 -0.00001 0.00000 -0.00004 -0.00004 1.99922 A27 1.89721 0.00001 0.00007 -0.00001 0.00006 1.89727 A28 1.92226 -0.00001 -0.00005 -0.00005 -0.00010 1.92216 A29 1.92135 -0.00000 -0.00001 0.00000 -0.00001 1.92134 A30 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92702 A31 1.92137 -0.00000 -0.00002 0.00000 -0.00002 1.92136 A32 1.87476 0.00000 0.00000 0.00006 0.00006 1.87482 A33 1.92520 0.00001 -0.00003 0.00006 0.00002 1.92523 A34 1.93932 -0.00000 0.00002 -0.00001 0.00001 1.93932 A35 1.93637 -0.00000 0.00002 -0.00002 0.00001 1.93638 A36 1.88689 -0.00000 -0.00003 -0.00001 -0.00004 1.88686 A37 1.88650 -0.00000 0.00001 -0.00000 0.00000 1.88651 A38 1.88783 0.00000 0.00001 -0.00002 -0.00000 1.88783 D1 2.22975 0.00000 0.00093 -0.00000 0.00092 2.23067 D2 -0.90496 0.00000 0.00091 0.00005 0.00097 -0.90399 D3 -2.14822 0.00001 0.00087 -0.00000 0.00087 -2.14735 D4 1.00025 0.00001 0.00086 0.00005 0.00091 1.00117 D5 0.06063 -0.00000 0.00084 -0.00005 0.00079 0.06142 D6 -3.07408 -0.00000 0.00083 0.00001 0.00084 -3.07324 D7 -2.36562 -0.00000 0.00053 -0.00003 0.00051 -2.36512 D8 2.04305 -0.00002 0.00055 -0.00005 0.00050 2.04355 D9 -0.13639 0.00002 0.00058 0.00010 0.00069 -0.13571 D10 3.08583 0.00000 0.00017 0.00001 0.00018 3.08601 D11 -1.28345 0.00001 0.00022 0.00003 0.00025 -1.28320 D12 0.85523 -0.00001 0.00020 -0.00008 0.00012 0.85535 D13 -3.13482 -0.00000 0.00003 -0.00005 -0.00002 -3.13485 D14 0.00556 -0.00000 0.00002 -0.00008 -0.00006 0.00550 D15 0.00013 -0.00000 0.00004 -0.00010 -0.00006 0.00007 D16 3.14051 -0.00000 0.00003 -0.00013 -0.00010 3.14041 D17 3.13426 -0.00000 -0.00002 0.00002 0.00000 3.13426 D18 -0.00601 0.00000 0.00003 0.00003 0.00006 -0.00595 D19 -0.00052 0.00000 -0.00003 0.00007 0.00005 -0.00047 D20 -3.14079 0.00000 0.00001 0.00009 0.00010 -3.14069 D21 0.00019 0.00000 -0.00001 0.00004 0.00003 0.00021 D22 -3.14136 0.00000 -0.00003 0.00008 0.00005 -3.14131 D23 -3.14016 0.00000 -0.00001 0.00007 0.00006 -3.14010 D24 0.00148 0.00000 -0.00002 0.00011 0.00009 0.00157 D25 -0.00012 0.00000 -0.00003 0.00005 0.00003 -0.00009 D26 3.14089 0.00000 -0.00001 0.00003 0.00002 3.14091 D27 3.14143 -0.00000 -0.00001 0.00001 0.00000 3.14143 D28 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D29 -0.00026 -0.00000 0.00004 -0.00008 -0.00004 -0.00031 D30 3.14063 -0.00000 0.00000 -0.00006 -0.00006 3.14057 D31 -3.14127 -0.00000 0.00002 -0.00006 -0.00004 -3.14131 D32 -0.00038 -0.00000 -0.00001 -0.00004 -0.00005 -0.00043 D33 0.00059 0.00000 -0.00001 0.00002 0.00001 0.00059 D34 3.14086 -0.00000 -0.00005 0.00000 -0.00005 3.14081 D35 -3.14030 0.00000 0.00003 -0.00001 0.00002 -3.14028 D36 -0.00003 -0.00000 -0.00002 -0.00002 -0.00004 -0.00007 D37 -3.11167 0.00001 0.00174 0.00000 0.00174 -3.10993 D38 -0.99837 0.00001 0.00176 -0.00004 0.00172 -0.99665 D39 1.06571 0.00001 0.00172 0.00000 0.00173 1.06744 D40 -3.13871 -0.00000 0.00017 -0.00002 0.00015 -3.13856 D41 -1.04639 -0.00000 0.00013 -0.00000 0.00013 -1.04626 D42 1.05454 -0.00000 0.00018 -0.00005 0.00013 1.05467 D43 1.03410 0.00000 0.00019 0.00005 0.00024 1.03434 D44 3.12642 0.00000 0.00015 0.00007 0.00021 3.12663 D45 -1.05583 0.00000 0.00019 0.00002 0.00021 -1.05562 D46 -1.03292 -0.00000 0.00019 -0.00002 0.00017 -1.03275 D47 1.05940 0.00000 0.00015 -0.00000 0.00015 1.05955 D48 -3.12285 -0.00000 0.00020 -0.00005 0.00015 -3.12270 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005461 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-4.146009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034297 0.007838 0.013953 2 6 0 0.029553 -0.001387 1.557994 3 6 0 1.237828 -0.054831 2.246547 4 6 0 1.270178 -0.072726 3.640711 5 6 0 0.083853 -0.037292 4.367005 6 6 0 -1.132729 0.016216 3.687141 7 6 0 -1.157104 0.034259 2.295883 8 1 0 -2.106242 0.075134 1.776106 9 1 0 -2.062982 0.043193 4.243997 10 1 0 0.104042 -0.051659 5.450718 11 1 0 2.222186 -0.114272 4.158586 12 1 0 2.153427 -0.083365 1.669145 13 8 0 -0.891843 -1.089402 -0.389840 14 1 0 -0.391292 -1.521460 -1.093287 15 8 0 -0.706279 1.258597 -0.296052 16 6 0 -0.794967 1.563864 -1.679203 17 6 0 -1.533550 2.881935 -1.840971 18 1 0 -1.619590 3.141261 -2.899700 19 1 0 -2.541629 2.822307 -1.422790 20 1 0 -1.002213 3.692214 -1.335186 21 1 0 0.207240 1.631683 -2.115210 22 1 0 -1.329952 0.764640 -2.208033 23 8 0 1.180664 -0.106018 -0.568319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544075 0.000000 3 C 2.537103 1.391722 0.000000 4 C 3.832397 2.425274 1.394655 0.000000 5 C 4.353568 2.809765 2.414189 1.391447 0.000000 6 C 3.854131 2.425794 2.774870 2.405001 1.394686 7 C 2.574362 1.397822 2.397096 2.776996 2.415500 8 H 2.773376 2.148266 3.379499 3.859900 3.394394 9 H 4.721557 3.405188 3.859374 3.389299 2.151862 10 H 5.437538 3.893762 3.398852 2.153240 1.083996 11 H 4.688257 3.403449 2.151368 1.084546 2.149845 12 H 2.690481 2.128359 1.082833 2.160397 3.400545 13 O 1.491549 2.413877 3.543497 4.685436 4.968550 14 H 1.935422 3.084967 3.994937 5.222074 5.678319 15 O 1.486255 2.359342 3.459690 4.601838 4.903849 16 C 2.444518 3.689076 4.707859 5.936728 6.316063 17 C 3.762887 4.723325 5.745688 6.829330 7.048180 18 H 4.587271 5.697977 6.698037 7.839480 8.112332 19 H 4.076868 4.844512 6.002187 6.967793 6.970810 20 H 4.058220 4.803928 5.646852 6.640639 6.899546 21 H 2.683303 4.023793 4.788670 6.096349 6.694760 22 H 2.714985 4.076519 5.206564 6.455204 6.772965 23 O 1.290799 2.420168 2.815912 4.210114 5.056199 6 7 8 9 10 6 C 0.000000 7 C 1.391589 0.000000 8 H 2.145520 1.082914 0.000000 9 H 1.084521 2.148451 2.468477 0.000000 10 H 2.155090 3.398655 4.290012 2.482169 0.000000 11 H 3.390390 3.861518 4.944429 4.288911 2.481947 12 H 3.857596 3.371387 4.263958 4.942062 4.301311 13 O 4.231098 2.923369 2.742668 4.911902 6.015049 14 H 5.076088 3.806994 3.704536 5.807692 6.725301 15 O 4.194186 2.901788 2.766644 4.891819 5.949685 16 C 5.595261 4.274593 3.984334 6.245366 7.365725 17 C 6.239633 5.036321 4.614038 6.735398 8.028475 18 H 7.306806 6.071362 5.612586 7.799169 9.104676 19 H 5.997545 4.849603 4.239039 6.329696 7.905971 20 H 6.225252 5.156480 4.897171 6.750397 7.828721 21 H 6.170294 4.885789 4.787210 6.936621 7.751616 22 H 5.945764 4.566026 4.117208 6.533491 7.834484 23 O 4.845170 3.699796 4.041398 5.805333 6.114809 11 12 13 14 15 11 H 0.000000 12 H 2.490582 0.000000 13 O 5.597878 3.811193 0.000000 14 H 6.032629 4.021783 0.965435 0.000000 15 O 5.504950 3.720320 2.357187 2.909213 0.000000 16 C 6.782265 4.755819 2.951552 3.166303 1.419211 17 C 7.686188 5.891325 4.276573 4.610170 2.388802 18 H 8.670475 6.745977 4.972677 5.149059 3.340291 19 H 7.903745 6.328233 4.369238 4.858069 2.661435 20 H 7.420755 5.765333 4.875419 5.254915 2.662680 21 H 6.816808 4.588068 3.404289 3.368215 2.069552 22 H 7.343296 5.280676 2.633484 2.711087 2.070901 23 O 4.840296 2.439882 2.300910 2.179475 2.344539 16 17 18 19 20 16 C 0.000000 17 C 1.519535 0.000000 18 H 2.158193 1.093417 0.000000 19 H 2.168007 1.093002 1.770071 0.000000 20 H 2.165912 1.093019 1.769862 1.770371 0.000000 21 H 1.095043 2.160715 2.496309 3.074624 2.513365 22 H 1.097556 2.158500 2.492111 2.513714 3.072452 23 O 2.815259 4.232548 4.880735 4.812554 4.447427 21 22 23 21 H 0.000000 22 H 1.767296 0.000000 23 O 2.521909 3.122483 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 0.665712 0.747055 0.249652 2 6 0 -0.774479 0.217605 0.077311 3 6 0 -1.673558 0.923519 -0.716562 4 6 0 -2.984179 0.478472 -0.887639 5 6 0 -3.412944 -0.687395 -0.260711 6 6 0 -2.520281 -1.402609 0.537267 7 6 0 -1.213916 -0.952619 0.702912 8 1 0 -0.527656 -1.513778 1.324885 9 1 0 -2.844944 -2.312014 1.030991 10 1 0 -4.430866 -1.036830 -0.390248 11 1 0 -3.669444 1.042828 -1.510660 12 1 0 -1.327301 1.829786 -1.197512 13 8 0 0.893546 0.797945 1.722819 14 1 0 1.317551 1.658956 1.827437 15 8 0 1.482479 -0.403240 -0.217965 16 6 0 2.881407 -0.164772 -0.235049 17 6 0 3.580138 -1.402072 -0.773424 18 1 0 4.662368 -1.247560 -0.794999 19 1 0 3.373895 -2.274300 -0.147856 20 1 0 3.248994 -1.626336 -1.790646 21 1 0 3.107918 0.704583 -0.861175 22 1 0 3.238106 0.058497 0.778630 23 8 0 0.944473 1.876927 -0.308778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8129337 0.5545054 0.5099446 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 697.6301234888 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 : On-the-fly selection. 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000089 0.000029 0.000048 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= 10046700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1814 943. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1809. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-14 for 1764 1703. Error on total polarization charges = 0.02183 SCF Done: E(RB3LYP) = -575.563508365 A.U. after 9 cycles NFock= 9 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 0.000047953 0.000053085 0.000000003 2 6 0.000002161 -0.000008133 0.000002109 3 6 -0.000003881 0.000013589 0.000000892 4 6 -0.000015017 0.000010458 0.000014567 5 6 0.000001051 0.000001712 0.000002034 6 6 -0.000005209 -0.000001103 -0.000013299 7 6 -0.000007160 -0.000002495 0.000014969 8 1 0.000000839 -0.000008948 -0.000010879 9 1 -0.000010651 -0.000008813 -0.000006004 10 1 -0.000011871 0.000004829 0.000002215 11 1 -0.000003332 0.000015794 0.000007153 12 1 0.000000727 0.000010643 0.000006915 13 8 -0.000014750 -0.000034104 -0.000002134 14 1 0.000026419 0.000001438 -0.000004781 15 8 0.000002946 -0.000013243 0.000014103 16 6 0.000011112 0.000004153 -0.000023308 17 6 -0.000003871 -0.000011417 -0.000003783 18 1 -0.000002987 -0.000005294 -0.000007252 19 1 -0.000005005 -0.000012361 -0.000007044 20 1 -0.000008559 -0.000003976 -0.000001809 21 1 0.000000941 0.000001145 0.000006229 22 1 0.000007524 -0.000007600 -0.000002642 23 8 -0.000009380 0.000000641 0.000011744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053085 RMS 0.000012987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035541 RMS 0.000005096 Search for a local minimum. Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.81D-08 DEPred=-4.15D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.92D-03 DXMaxT set to 5.26D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00312 0.00399 0.00538 0.00656 Eigenvalues --- 0.01418 0.02150 0.02168 0.02176 0.02181 Eigenvalues --- 0.02182 0.02189 0.02195 0.02287 0.05331 Eigenvalues --- 0.05475 0.05677 0.05811 0.09704 0.10660 Eigenvalues --- 0.11334 0.13226 0.13826 0.15865 0.15931 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16040 Eigenvalues --- 0.16371 0.18004 0.19376 0.21301 0.21793 Eigenvalues --- 0.22005 0.22348 0.22722 0.24075 0.24868 Eigenvalues --- 0.28636 0.30041 0.31185 0.31936 0.33745 Eigenvalues --- 0.34140 0.34379 0.34424 0.34627 0.35253 Eigenvalues --- 0.35295 0.35501 0.35566 0.35786 0.42325 Eigenvalues --- 0.42662 0.44295 0.46388 0.46762 0.47015 Eigenvalues --- 0.47397 0.54619 0.64819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.13596559D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93038 0.08905 -0.04788 0.02845 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027413 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91788 0.00000 0.00002 -0.00004 -0.00002 2.91786 R2 2.81862 0.00004 -0.00004 0.00025 0.00021 2.81883 R3 2.80861 -0.00001 -0.00001 -0.00001 -0.00002 2.80859 R4 2.43926 -0.00002 0.00002 -0.00007 -0.00006 2.43920 R5 2.62997 -0.00001 0.00000 -0.00002 -0.00002 2.62996 R6 2.64150 0.00000 -0.00000 0.00002 0.00001 2.64151 R7 2.63552 0.00000 -0.00001 0.00002 0.00002 2.63553 R8 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R9 2.62945 -0.00001 0.00000 -0.00002 -0.00002 2.62944 R10 2.04949 0.00000 0.00000 0.00000 0.00001 2.04950 R11 2.63557 0.00001 0.00000 0.00002 0.00002 2.63559 R12 2.04846 0.00000 0.00000 -0.00000 0.00000 2.04846 R13 2.62972 -0.00001 -0.00000 -0.00002 -0.00002 2.62970 R14 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R15 2.04641 0.00000 0.00000 0.00000 0.00000 2.04641 R16 1.82441 0.00001 0.00001 0.00001 0.00001 1.82442 R17 2.68192 0.00002 -0.00001 0.00006 0.00005 2.68197 R18 2.87150 0.00000 0.00001 -0.00001 -0.00001 2.87150 R19 2.06933 -0.00001 -0.00000 -0.00001 -0.00001 2.06932 R20 2.07408 0.00000 0.00001 -0.00000 0.00000 2.07408 R21 2.06626 0.00000 0.00000 0.00001 0.00001 2.06627 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A1 1.83839 -0.00000 -0.00001 -0.00005 -0.00006 1.83833 A2 1.78449 0.00000 0.00001 0.00002 0.00003 1.78452 A3 2.04124 0.00000 0.00000 0.00003 0.00004 2.04128 A4 1.82680 0.00000 0.00001 -0.00001 -0.00000 1.82679 A5 1.94383 -0.00001 -0.00002 -0.00003 -0.00005 1.94378 A6 2.00718 0.00000 0.00001 0.00004 0.00004 2.00723 A7 2.08553 -0.00000 -0.00001 0.00001 -0.00001 2.08552 A8 2.12978 0.00000 0.00000 0.00001 0.00001 2.12980 A9 2.06785 -0.00000 0.00001 -0.00002 -0.00001 2.06785 A10 2.11204 0.00000 -0.00000 0.00001 0.00001 2.11205 A11 2.06156 -0.00000 -0.00004 0.00006 0.00003 2.06158 A12 2.10958 0.00000 0.00004 -0.00007 -0.00003 2.10955 A13 2.09634 -0.00000 -0.00000 0.00001 0.00000 2.09634 A14 2.09230 -0.00000 0.00000 -0.00004 -0.00004 2.09227 A15 2.09454 0.00000 -0.00000 0.00003 0.00003 2.09457 A16 2.08316 -0.00000 0.00000 -0.00001 -0.00001 2.08315 A17 2.10089 0.00000 -0.00000 0.00001 0.00001 2.10090 A18 2.09913 0.00000 -0.00000 0.00001 0.00001 2.09913 A19 2.09801 0.00000 0.00000 0.00001 0.00001 2.09802 A20 2.09310 0.00000 -0.00000 0.00002 0.00002 2.09312 A21 2.09207 -0.00000 0.00000 -0.00003 -0.00002 2.09205 A22 2.10896 -0.00000 -0.00001 0.00001 0.00000 2.10896 A23 2.08478 -0.00000 -0.00001 -0.00001 -0.00003 2.08475 A24 2.08945 0.00001 0.00002 0.00000 0.00002 2.08947 A25 1.77679 -0.00001 -0.00001 -0.00009 -0.00009 1.77670 A26 1.99922 0.00001 0.00001 -0.00001 -0.00000 1.99921 A27 1.89727 -0.00001 -0.00002 -0.00001 -0.00003 1.89724 A28 1.92216 -0.00000 0.00001 -0.00002 -0.00001 1.92215 A29 1.92134 0.00000 0.00001 -0.00003 -0.00002 1.92132 A30 1.92702 0.00000 0.00001 0.00002 0.00002 1.92705 A31 1.92136 0.00000 -0.00000 0.00001 0.00001 1.92136 A32 1.87482 0.00000 -0.00000 0.00003 0.00003 1.87485 A33 1.92523 0.00000 0.00002 0.00001 0.00002 1.92525 A34 1.93932 -0.00000 -0.00001 0.00002 0.00000 1.93933 A35 1.93638 -0.00000 -0.00001 0.00000 -0.00001 1.93637 A36 1.88686 -0.00000 0.00001 -0.00001 -0.00001 1.88685 A37 1.88651 -0.00000 0.00000 -0.00001 -0.00001 1.88650 A38 1.88783 0.00000 -0.00001 -0.00000 -0.00001 1.88782 D1 2.23067 -0.00000 -0.00026 0.00001 -0.00025 2.23042 D2 -0.90399 -0.00001 -0.00026 -0.00007 -0.00033 -0.90433 D3 -2.14735 -0.00000 -0.00025 -0.00001 -0.00027 -2.14762 D4 1.00117 -0.00000 -0.00025 -0.00010 -0.00035 1.00082 D5 0.06142 0.00001 -0.00024 0.00007 -0.00017 0.06126 D6 -3.07324 0.00000 -0.00024 -0.00001 -0.00025 -3.07349 D7 -2.36512 0.00000 -0.00008 -0.00005 -0.00013 -2.36524 D8 2.04355 -0.00000 -0.00008 -0.00005 -0.00013 2.04342 D9 -0.13571 -0.00000 -0.00009 -0.00007 -0.00016 -0.13586 D10 3.08601 0.00000 -0.00007 0.00011 0.00004 3.08605 D11 -1.28320 0.00000 -0.00007 0.00006 -0.00001 -1.28321 D12 0.85535 -0.00000 -0.00008 0.00003 -0.00005 0.85530 D13 -3.13485 -0.00000 -0.00001 -0.00005 -0.00007 -3.13491 D14 0.00550 -0.00000 -0.00001 -0.00010 -0.00011 0.00539 D15 0.00007 -0.00000 -0.00001 0.00002 0.00001 0.00008 D16 3.14041 -0.00000 -0.00001 -0.00002 -0.00003 3.14038 D17 3.13426 0.00000 0.00001 0.00006 0.00007 3.13433 D18 -0.00595 0.00000 -0.00001 0.00008 0.00007 -0.00588 D19 -0.00047 0.00000 0.00001 -0.00002 -0.00001 -0.00048 D20 -3.14069 -0.00000 -0.00001 -0.00000 -0.00001 -3.14070 D21 0.00021 0.00000 0.00001 -0.00001 -0.00000 0.00021 D22 -3.14131 0.00000 0.00001 -0.00000 0.00001 -3.14130 D23 -3.14010 0.00000 0.00000 0.00003 0.00004 -3.14006 D24 0.00157 0.00000 0.00001 0.00004 0.00005 0.00161 D25 -0.00009 -0.00000 0.00000 -0.00001 -0.00001 -0.00010 D26 3.14091 0.00000 0.00000 0.00002 0.00002 3.14093 D27 3.14143 -0.00000 0.00000 -0.00002 -0.00002 3.14141 D28 -0.00076 0.00000 -0.00000 0.00001 0.00001 -0.00075 D29 -0.00031 0.00000 -0.00001 0.00002 0.00001 -0.00030 D30 3.14057 -0.00000 -0.00000 -0.00001 -0.00001 3.14056 D31 -3.14131 -0.00000 -0.00001 -0.00001 -0.00002 -3.14133 D32 -0.00043 -0.00000 0.00000 -0.00004 -0.00004 -0.00047 D33 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D34 3.14081 0.00000 0.00002 -0.00002 -0.00000 3.14081 D35 -3.14028 0.00000 -0.00001 0.00002 0.00002 -3.14027 D36 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D37 -3.10993 -0.00000 -0.00019 0.00000 -0.00019 -3.11012 D38 -0.99665 -0.00000 -0.00019 0.00000 -0.00018 -0.99683 D39 1.06744 0.00000 -0.00018 0.00001 -0.00017 1.06727 D40 -3.13856 0.00000 -0.00001 0.00001 0.00000 -3.13855 D41 -1.04626 0.00000 0.00000 0.00001 0.00001 -1.04625 D42 1.05467 -0.00000 -0.00002 0.00002 0.00000 1.05467 D43 1.03434 0.00000 -0.00001 0.00003 0.00002 1.03436 D44 3.12663 0.00000 -0.00000 0.00003 0.00003 3.12666 D45 -1.05562 0.00000 -0.00002 0.00004 0.00002 -1.05560 D46 -1.03275 -0.00000 -0.00001 -0.00002 -0.00004 -1.03278 D47 1.05955 -0.00000 -0.00000 -0.00002 -0.00003 1.05952 D48 -3.12270 -0.00000 -0.00002 -0.00002 -0.00004 -3.12274 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-8.444631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5441 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4915 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4863 -DE/DX = 0.0 ! ! R4 R(1,23) 1.2908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3917 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3978 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3947 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R12 R(5,10) 1.084 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3916 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0829 -DE/DX = 0.0 ! ! R16 R(13,14) 0.9654 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4192 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5195 -DE/DX = 0.0 ! ! R19 R(16,21) 1.095 -DE/DX = 0.0 ! ! R20 R(16,22) 1.0976 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0934 -DE/DX = 0.0 ! ! R22 R(17,19) 1.093 -DE/DX = 0.0 ! ! R23 R(17,20) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,13) 105.332 -DE/DX = 0.0 ! ! A2 A(2,1,15) 102.2439 -DE/DX = 0.0 ! ! A3 A(2,1,23) 116.9547 -DE/DX = 0.0 ! ! A4 A(13,1,15) 104.6677 -DE/DX = 0.0 ! ! A5 A(13,1,23) 111.3731 -DE/DX = 0.0 ! ! A6 A(15,1,23) 115.0032 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4919 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.0277 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.4793 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0112 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.1186 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.8701 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1115 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8802 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0084 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3564 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3723 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2713 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2072 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9258 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.867 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.8345 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4491 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.7164 -DE/DX = 0.0 ! ! A25 A(1,13,14) 101.8026 -DE/DX = 0.0 ! ! A26 A(1,15,16) 114.5466 -DE/DX = 0.0 ! ! A27 A(15,16,17) 108.7056 -DE/DX = 0.0 ! ! A28 A(15,16,21) 110.1315 -DE/DX = 0.0 ! ! A29 A(15,16,22) 110.085 -DE/DX = 0.0 ! ! A30 A(17,16,21) 110.4104 -DE/DX = 0.0 ! ! A31 A(17,16,22) 110.0856 -DE/DX = 0.0 ! ! A32 A(21,16,22) 107.4193 -DE/DX = 0.0 ! ! A33 A(16,17,18) 110.3073 -DE/DX = 0.0 ! ! A34 A(16,17,19) 111.115 -DE/DX = 0.0 ! ! A35 A(16,17,20) 110.9462 -DE/DX = 0.0 ! ! A36 A(18,17,19) 108.1089 -DE/DX = 0.0 ! ! A37 A(18,17,20) 108.089 -DE/DX = 0.0 ! ! A38 A(19,17,20) 108.1645 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 127.8083 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -51.7949 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -123.0342 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 57.3626 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 3.5194 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) -176.0838 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -135.5112 -DE/DX = 0.0 ! ! D8 D(15,1,13,14) 117.0871 -DE/DX = 0.0 ! ! D9 D(23,1,13,14) -7.7754 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 176.8154 -DE/DX = 0.0 ! ! D11 D(13,1,15,16) -73.522 -DE/DX = 0.0 ! ! D12 D(23,1,15,16) 49.0081 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.6134 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 0.3152 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.0039 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) 179.9324 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.5801 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -0.3411 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) -0.0269 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -179.9481 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0122 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -179.9837 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -179.9144 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) 0.0897 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0054 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 179.9608 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 179.9905 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -0.0433 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0175 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 179.9415 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) -179.9836 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -0.0247 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.034 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 179.955 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) -179.925 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) -0.004 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) -178.1858 -DE/DX = 0.0 ! ! D38 D(1,15,16,21) -57.1036 -DE/DX = 0.0 ! ! D39 D(1,15,16,22) 61.1597 -DE/DX = 0.0 ! ! D40 D(15,16,17,18) -179.8262 -DE/DX = 0.0 ! ! D41 D(15,16,17,19) -59.9464 -DE/DX = 0.0 ! ! D42 D(15,16,17,20) 60.4282 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) 59.2631 -DE/DX = 0.0 ! ! D44 D(21,16,17,19) 179.1429 -DE/DX = 0.0 ! ! D45 D(21,16,17,20) -60.4825 -DE/DX = 0.0 ! ! D46 D(22,16,17,18) -59.1721 -DE/DX = 0.0 ! ! D47 D(22,16,17,19) 60.7077 -DE/DX = 0.0 ! ! D48 D(22,16,17,20) -178.9177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034297 0.007838 0.013953 2 6 0 0.029553 -0.001387 1.557994 3 6 0 1.237828 -0.054831 2.246547 4 6 0 1.270178 -0.072726 3.640711 5 6 0 0.083853 -0.037292 4.367005 6 6 0 -1.132729 0.016216 3.687141 7 6 0 -1.157104 0.034259 2.295883 8 1 0 -2.106242 0.075134 1.776106 9 1 0 -2.062982 0.043193 4.243997 10 1 0 0.104042 -0.051659 5.450718 11 1 0 2.222186 -0.114272 4.158586 12 1 0 2.153427 -0.083365 1.669145 13 8 0 -0.891843 -1.089402 -0.389840 14 1 0 -0.391292 -1.521460 -1.093287 15 8 0 -0.706279 1.258597 -0.296052 16 6 0 -0.794967 1.563864 -1.679203 17 6 0 -1.533550 2.881935 -1.840971 18 1 0 -1.619590 3.141261 -2.899700 19 1 0 -2.541629 2.822307 -1.422790 20 1 0 -1.002213 3.692214 -1.335186 21 1 0 0.207240 1.631683 -2.115210 22 1 0 -1.329952 0.764640 -2.208033 23 8 0 1.180664 -0.106018 -0.568319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544075 0.000000 3 C 2.537103 1.391722 0.000000 4 C 3.832397 2.425274 1.394655 0.000000 5 C 4.353568 2.809765 2.414189 1.391447 0.000000 6 C 3.854131 2.425794 2.774870 2.405001 1.394686 7 C 2.574362 1.397822 2.397096 2.776996 2.415500 8 H 2.773376 2.148266 3.379499 3.859900 3.394394 9 H 4.721557 3.405188 3.859374 3.389299 2.151862 10 H 5.437538 3.893762 3.398852 2.153240 1.083996 11 H 4.688257 3.403449 2.151368 1.084546 2.149845 12 H 2.690481 2.128359 1.082833 2.160397 3.400545 13 O 1.491549 2.413877 3.543497 4.685436 4.968550 14 H 1.935422 3.084967 3.994937 5.222074 5.678319 15 O 1.486255 2.359342 3.459690 4.601838 4.903849 16 C 2.444518 3.689076 4.707859 5.936728 6.316063 17 C 3.762887 4.723325 5.745688 6.829330 7.048180 18 H 4.587271 5.697977 6.698037 7.839480 8.112332 19 H 4.076868 4.844512 6.002187 6.967793 6.970810 20 H 4.058220 4.803928 5.646852 6.640639 6.899546 21 H 2.683303 4.023793 4.788670 6.096349 6.694760 22 H 2.714985 4.076519 5.206564 6.455204 6.772965 23 O 1.290799 2.420168 2.815912 4.210114 5.056199 6 7 8 9 10 6 C 0.000000 7 C 1.391589 0.000000 8 H 2.145520 1.082914 0.000000 9 H 1.084521 2.148451 2.468477 0.000000 10 H 2.155090 3.398655 4.290012 2.482169 0.000000 11 H 3.390390 3.861518 4.944429 4.288911 2.481947 12 H 3.857596 3.371387 4.263958 4.942062 4.301311 13 O 4.231098 2.923369 2.742668 4.911902 6.015049 14 H 5.076088 3.806994 3.704536 5.807692 6.725301 15 O 4.194186 2.901788 2.766644 4.891819 5.949685 16 C 5.595261 4.274593 3.984334 6.245366 7.365725 17 C 6.239633 5.036321 4.614038 6.735398 8.028475 18 H 7.306806 6.071362 5.612586 7.799169 9.104676 19 H 5.997545 4.849603 4.239039 6.329696 7.905971 20 H 6.225252 5.156480 4.897171 6.750397 7.828721 21 H 6.170294 4.885789 4.787210 6.936621 7.751616 22 H 5.945764 4.566026 4.117208 6.533491 7.834484 23 O 4.845170 3.699796 4.041398 5.805333 6.114809 11 12 13 14 15 11 H 0.000000 12 H 2.490582 0.000000 13 O 5.597878 3.811193 0.000000 14 H 6.032629 4.021783 0.965435 0.000000 15 O 5.504950 3.720320 2.357187 2.909213 0.000000 16 C 6.782265 4.755819 2.951552 3.166303 1.419211 17 C 7.686188 5.891325 4.276573 4.610170 2.388802 18 H 8.670475 6.745977 4.972677 5.149059 3.340291 19 H 7.903745 6.328233 4.369238 4.858069 2.661435 20 H 7.420755 5.765333 4.875419 5.254915 2.662680 21 H 6.816808 4.588068 3.404289 3.368215 2.069552 22 H 7.343296 5.280676 2.633484 2.711087 2.070901 23 O 4.840296 2.439882 2.300910 2.179475 2.344539 16 17 18 19 20 16 C 0.000000 17 C 1.519535 0.000000 18 H 2.158193 1.093417 0.000000 19 H 2.168007 1.093002 1.770071 0.000000 20 H 2.165912 1.093019 1.769862 1.770371 0.000000 21 H 1.095043 2.160715 2.496309 3.074624 2.513365 22 H 1.097556 2.158500 2.492111 2.513714 3.072452 23 O 2.815259 4.232548 4.880735 4.812554 4.447427 21 22 23 21 H 0.000000 22 H 1.767296 0.000000 23 O 2.521909 3.122483 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 0.665712 0.747055 0.249652 2 6 0 -0.774479 0.217605 0.077311 3 6 0 -1.673558 0.923519 -0.716562 4 6 0 -2.984179 0.478472 -0.887639 5 6 0 -3.412944 -0.687395 -0.260711 6 6 0 -2.520281 -1.402609 0.537267 7 6 0 -1.213916 -0.952619 0.702912 8 1 0 -0.527656 -1.513778 1.324885 9 1 0 -2.844944 -2.312014 1.030991 10 1 0 -4.430866 -1.036830 -0.390248 11 1 0 -3.669444 1.042828 -1.510660 12 1 0 -1.327301 1.829786 -1.197512 13 8 0 0.893546 0.797945 1.722819 14 1 0 1.317551 1.658956 1.827437 15 8 0 1.482479 -0.403240 -0.217965 16 6 0 2.881407 -0.164772 -0.235049 17 6 0 3.580138 -1.402072 -0.773424 18 1 0 4.662368 -1.247560 -0.794999 19 1 0 3.373895 -2.274300 -0.147856 20 1 0 3.248994 -1.626336 -1.790646 21 1 0 3.107918 0.704583 -0.861175 22 1 0 3.238106 0.058497 0.778630 23 8 0 0.944473 1.876927 -0.308778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8129337 0.5545054 0.5099446 ********************************************************************** 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 -- -19.09333 -19.09325 -19.02310 -10.27709 -10.19306 Alpha occ. eigenvalues -- -10.16871 -10.16839 -10.16775 -10.16458 -10.16400 Alpha occ. eigenvalues -- -10.16124 -10.15136 -1.03670 -0.96559 -0.91566 Alpha occ. eigenvalues -- -0.85089 -0.75402 -0.74087 -0.73273 -0.63512 Alpha occ. eigenvalues -- -0.59921 -0.58857 -0.55364 -0.51028 -0.48266 Alpha occ. eigenvalues -- -0.46277 -0.44927 -0.44430 -0.43128 -0.41741 Alpha occ. eigenvalues -- -0.41490 -0.38755 -0.38009 -0.37088 -0.36220 Alpha occ. eigenvalues -- -0.35506 -0.34496 -0.33543 -0.31037 -0.27852 Alpha occ. eigenvalues -- -0.25649 -0.25111 -0.24079 -0.21839 -0.21611 Alpha virt. eigenvalues -- -0.01078 -0.00782 0.00649 0.01843 0.02568 Alpha virt. eigenvalues -- 0.02977 0.03860 0.04364 0.05074 0.05446 Alpha virt. eigenvalues -- 0.06144 0.06836 0.07156 0.07584 0.08378 Alpha virt. eigenvalues -- 0.08984 0.09640 0.10798 0.11436 0.11478 Alpha virt. eigenvalues -- 0.12197 0.12921 0.13661 0.14039 0.14188 Alpha virt. eigenvalues -- 0.15082 0.15189 0.16037 0.16634 0.17000 Alpha virt. eigenvalues -- 0.17666 0.18245 0.18463 0.19829 0.20258 Alpha virt. eigenvalues -- 0.20578 0.20748 0.21051 0.21213 0.22345 Alpha virt. eigenvalues -- 0.22878 0.23140 0.23390 0.23539 0.23620 Alpha virt. eigenvalues -- 0.23986 0.24803 0.25095 0.25388 0.26467 Alpha virt. eigenvalues -- 0.27349 0.27580 0.27932 0.28392 0.28982 Alpha virt. eigenvalues -- 0.30357 0.31034 0.32396 0.33357 0.33905 Alpha virt. eigenvalues -- 0.34049 0.34495 0.35455 0.35663 0.36976 Alpha virt. eigenvalues -- 0.37531 0.39431 0.40737 0.42123 0.43365 Alpha virt. eigenvalues -- 0.44918 0.45360 0.46664 0.48330 0.49201 Alpha virt. eigenvalues -- 0.50296 0.50985 0.51510 0.52590 0.52973 Alpha virt. eigenvalues -- 0.53259 0.53565 0.53846 0.54542 0.55560 Alpha virt. eigenvalues -- 0.56629 0.59206 0.60004 0.60270 0.60690 Alpha virt. eigenvalues -- 0.61560 0.62016 0.62868 0.64020 0.64625 Alpha virt. eigenvalues -- 0.65103 0.65348 0.66873 0.67024 0.68440 Alpha virt. eigenvalues -- 0.70562 0.70910 0.71175 0.72036 0.72209 Alpha virt. eigenvalues -- 0.73473 0.75358 0.76044 0.76460 0.77165 Alpha virt. eigenvalues -- 0.78676 0.79152 0.80409 0.81195 0.81816 Alpha virt. eigenvalues -- 0.82888 0.83944 0.84642 0.85382 0.86542 Alpha virt. eigenvalues -- 0.87993 0.89927 0.91161 0.92617 0.94705 Alpha virt. eigenvalues -- 0.95310 0.96749 1.00585 1.02133 1.03840 Alpha virt. eigenvalues -- 1.06028 1.07258 1.08131 1.10121 1.12380 Alpha virt. eigenvalues -- 1.13958 1.15126 1.15819 1.17272 1.18349 Alpha virt. eigenvalues -- 1.18777 1.19674 1.21609 1.22573 1.22999 Alpha virt. eigenvalues -- 1.23722 1.24522 1.25334 1.28261 1.29040 Alpha virt. eigenvalues -- 1.30143 1.31111 1.33682 1.34526 1.35076 Alpha virt. eigenvalues -- 1.35837 1.36594 1.37406 1.39650 1.41604 Alpha virt. eigenvalues -- 1.42950 1.43606 1.46516 1.47376 1.47737 Alpha virt. eigenvalues -- 1.48281 1.50282 1.52347 1.56053 1.56375 Alpha virt. eigenvalues -- 1.57723 1.60648 1.62149 1.64434 1.65245 Alpha virt. eigenvalues -- 1.67390 1.68484 1.69460 1.72632 1.74371 Alpha virt. eigenvalues -- 1.75336 1.76431 1.77672 1.79375 1.81275 Alpha virt. eigenvalues -- 1.82013 1.83635 1.88078 1.89971 1.90227 Alpha virt. eigenvalues -- 1.93916 1.96522 1.98661 2.00457 2.03655 Alpha virt. eigenvalues -- 2.06506 2.10227 2.15421 2.16342 2.17154 Alpha virt. eigenvalues -- 2.20444 2.21480 2.24089 2.25160 2.25391 Alpha virt. eigenvalues -- 2.29044 2.32015 2.33082 2.35066 2.35959 Alpha virt. eigenvalues -- 2.36126 2.39336 2.42702 2.48070 2.48946 Alpha virt. eigenvalues -- 2.51596 2.54029 2.56834 2.60486 2.62637 Alpha virt. eigenvalues -- 2.65200 2.66379 2.67569 2.68719 2.70784 Alpha virt. eigenvalues -- 2.70993 2.74300 2.74603 2.76565 2.77731 Alpha virt. eigenvalues -- 2.81475 2.83289 2.84346 2.85132 2.85332 Alpha virt. eigenvalues -- 2.87025 2.89641 2.92478 2.97047 2.99668 Alpha virt. eigenvalues -- 3.02313 3.09254 3.10529 3.12474 3.13740 Alpha virt. eigenvalues -- 3.16497 3.18589 3.21368 3.22704 3.25928 Alpha virt. eigenvalues -- 3.27128 3.30105 3.31240 3.31587 3.32254 Alpha virt. eigenvalues -- 3.33855 3.34193 3.36636 3.39213 3.39895 Alpha virt. eigenvalues -- 3.42991 3.43956 3.45138 3.47115 3.47888 Alpha virt. eigenvalues -- 3.48884 3.50083 3.50802 3.52169 3.53930 Alpha virt. eigenvalues -- 3.57416 3.58145 3.59709 3.60529 3.61486 Alpha virt. eigenvalues -- 3.62756 3.64147 3.65034 3.69189 3.71431 Alpha virt. eigenvalues -- 3.73959 3.75724 3.77079 3.78435 3.79046 Alpha virt. eigenvalues -- 3.80893 3.85950 3.89322 3.92666 3.92926 Alpha virt. eigenvalues -- 3.95144 3.96299 3.98684 3.99182 4.03519 Alpha virt. eigenvalues -- 4.09123 4.10623 4.14464 4.22254 4.23506 Alpha virt. eigenvalues -- 4.24837 4.25742 4.50080 4.54263 4.55064 Alpha virt. eigenvalues -- 4.65392 4.84585 4.86420 5.15992 5.19554 Alpha virt. eigenvalues -- 5.22264 5.29844 5.32106 5.35054 5.43113 Alpha virt. eigenvalues -- 5.73373 5.75952 6.11133 6.87242 6.91339 Alpha virt. eigenvalues -- 6.95460 6.98103 7.05535 7.09153 7.10651 Alpha virt. eigenvalues -- 7.15853 7.20301 7.30171 7.32945 7.38432 Alpha virt. eigenvalues -- 7.41671 7.47920 7.63328 23.67633 23.91567 Alpha virt. eigenvalues -- 23.95051 24.01108 24.04546 24.08183 24.13235 Alpha virt. eigenvalues -- 24.13762 24.21280 50.03059 50.09502 50.12961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.127622 -2.738352 0.277567 -0.321561 -0.021885 -0.394528 2 C -2.738352 12.879037 -1.471169 0.515219 -0.872578 0.218010 3 C 0.277567 -1.471169 12.752213 -0.651503 0.599539 -0.508722 4 C -0.321561 0.515219 -0.651503 6.185277 0.129448 0.326938 5 C -0.021885 -0.872578 0.599539 0.129448 5.555298 0.275388 6 C -0.394528 0.218010 -0.508722 0.326938 0.275388 6.265923 7 C 0.415001 -1.932666 -4.260661 -0.249684 0.088869 -0.312997 8 H 0.009921 -0.181605 -0.035359 -0.008177 0.033013 -0.092487 9 H 0.003523 0.024800 -0.019441 0.030295 -0.094248 0.447254 10 H -0.001274 -0.007096 0.025177 -0.077442 0.460486 -0.080673 11 H 0.006431 0.025483 -0.077904 0.452331 -0.087313 0.024159 12 H 0.024490 -0.126806 0.455796 -0.070513 0.035627 -0.014671 13 O 0.403974 -0.102222 -0.191693 -0.025163 -0.002597 0.040284 14 H 0.069292 -0.013781 0.012304 0.002945 -0.000917 -0.010127 15 O 0.368881 -0.348528 -0.182302 -0.030167 0.002335 0.033719 16 C -0.111744 -0.133398 -0.131978 -0.019853 0.000379 0.009244 17 C 0.100596 -0.117503 0.020625 -0.001405 0.000738 -0.002249 18 H 0.001310 0.002994 0.000284 0.000016 -0.000014 -0.000004 19 H 0.004342 -0.010332 -0.002634 0.000092 0.000064 0.000718 20 H -0.007051 0.001949 -0.000176 0.000057 -0.000074 0.000402 21 H 0.026588 -0.014296 -0.013053 0.000615 -0.000188 0.001366 22 H -0.040178 0.021732 -0.002544 0.000460 -0.000084 -0.000324 23 O 0.506107 -0.059559 -0.262886 0.025162 -0.001877 -0.007370 7 8 9 10 11 12 1 C 0.415001 0.009921 0.003523 -0.001274 0.006431 0.024490 2 C -1.932666 -0.181605 0.024800 -0.007096 0.025483 -0.126806 3 C -4.260661 -0.035359 -0.019441 0.025177 -0.077904 0.455796 4 C -0.249684 -0.008177 0.030295 -0.077442 0.452331 -0.070513 5 C 0.088869 0.033013 -0.094248 0.460486 -0.087313 0.035627 6 C -0.312997 -0.092487 0.447254 -0.080673 0.024159 -0.014671 7 C 11.183145 0.593368 -0.054487 0.021352 -0.005068 0.029010 8 H 0.593368 0.573190 -0.005209 -0.000391 0.000105 -0.000343 9 H -0.054487 -0.005209 0.575417 -0.005111 -0.000394 0.000104 10 H 0.021352 -0.000391 -0.005111 0.573148 -0.005295 -0.000378 11 H -0.005068 0.000105 -0.000394 -0.005295 0.575091 -0.005293 12 H 0.029010 -0.000343 0.000104 -0.000378 -0.005293 0.556708 13 O 0.072811 0.007043 0.000060 -0.000004 0.000075 0.001075 14 H -0.028804 0.000004 -0.000001 -0.000000 -0.000002 -0.000065 15 O 0.138717 0.004651 0.000063 -0.000003 0.000073 0.000583 16 C 0.158627 0.000431 0.000035 -0.000002 0.000013 -0.000007 17 C -0.014035 0.000276 -0.000019 -0.000005 0.000003 0.000239 18 H -0.001218 -0.000009 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.010135 -0.000006 0.000000 0.000000 0.000000 0.000000 20 H -0.002159 0.000027 -0.000000 0.000000 -0.000000 0.000002 21 H 0.011049 -0.000056 -0.000000 0.000000 -0.000000 0.000045 22 H -0.002617 0.000212 -0.000000 -0.000000 -0.000000 -0.000002 23 O 0.158128 -0.000194 0.000046 0.000004 0.000079 0.005231 13 14 15 16 17 18 1 C 0.403974 0.069292 0.368881 -0.111744 0.100596 0.001310 2 C -0.102222 -0.013781 -0.348528 -0.133398 -0.117503 0.002994 3 C -0.191693 0.012304 -0.182302 -0.131978 0.020625 0.000284 4 C -0.025163 0.002945 -0.030167 -0.019853 -0.001405 0.000016 5 C -0.002597 -0.000917 0.002335 0.000379 0.000738 -0.000014 6 C 0.040284 -0.010127 0.033719 0.009244 -0.002249 -0.000004 7 C 0.072811 -0.028804 0.138717 0.158627 -0.014035 -0.001218 8 H 0.007043 0.000004 0.004651 0.000431 0.000276 -0.000009 9 H 0.000060 -0.000001 0.000063 0.000035 -0.000019 -0.000000 10 H -0.000004 -0.000000 -0.000003 -0.000002 -0.000005 0.000000 11 H 0.000075 -0.000002 0.000073 0.000013 0.000003 -0.000000 12 H 0.001075 -0.000065 0.000583 -0.000007 0.000239 -0.000000 13 O 8.272739 0.259693 -0.081131 -0.037797 0.000945 0.000156 14 H 0.259693 0.446067 0.000535 -0.009516 -0.001049 -0.000004 15 O -0.081131 0.000535 8.596111 0.151094 -0.052230 0.009643 16 C -0.037797 -0.009516 0.151094 4.982004 0.219253 -0.055532 17 C 0.000945 -0.001049 -0.052230 0.219253 5.200270 0.420980 18 H 0.000156 -0.000004 0.009643 -0.055532 0.420980 0.564479 19 H 0.000118 -0.000012 0.000412 -0.040805 0.413206 -0.029321 20 H -0.000130 0.000010 -0.000368 -0.044045 0.426726 -0.028925 21 H -0.000714 0.000547 -0.051306 0.402483 -0.023011 -0.003359 22 H 0.010852 -0.001308 -0.054770 0.436765 -0.037646 -0.003490 23 O -0.072892 -0.006321 -0.062309 -0.056271 0.002359 0.000439 19 20 21 22 23 1 C 0.004342 -0.007051 0.026588 -0.040178 0.506107 2 C -0.010332 0.001949 -0.014296 0.021732 -0.059559 3 C -0.002634 -0.000176 -0.013053 -0.002544 -0.262886 4 C 0.000092 0.000057 0.000615 0.000460 0.025162 5 C 0.000064 -0.000074 -0.000188 -0.000084 -0.001877 6 C 0.000718 0.000402 0.001366 -0.000324 -0.007370 7 C 0.010135 -0.002159 0.011049 -0.002617 0.158128 8 H -0.000006 0.000027 -0.000056 0.000212 -0.000194 9 H 0.000000 -0.000000 -0.000000 -0.000000 0.000046 10 H 0.000000 0.000000 0.000000 -0.000000 0.000004 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000079 12 H 0.000000 0.000002 0.000045 -0.000002 0.005231 13 O 0.000118 -0.000130 -0.000714 0.010852 -0.072892 14 H -0.000012 0.000010 0.000547 -0.001308 -0.006321 15 O 0.000412 -0.000368 -0.051306 -0.054770 -0.062309 16 C -0.040805 -0.044045 0.402483 0.436765 -0.056271 17 C 0.413206 0.426726 -0.023011 -0.037646 0.002359 18 H -0.029321 -0.028925 -0.003359 -0.003490 0.000439 19 H 0.578893 -0.035322 0.008702 -0.009878 -0.000430 20 H -0.035322 0.575501 -0.009543 0.008370 0.000217 21 H 0.008702 -0.009543 0.634490 -0.062024 -0.009305 22 H -0.009878 0.008370 -0.062024 0.638130 0.004607 23 O -0.000430 0.000217 -0.009305 0.004607 8.740060 Mulliken charges: 1 1 C 0.290928 2 C 0.440667 3 C -0.331477 4 C -0.213387 5 C -0.099408 6 C -0.219255 7 C -0.015813 8 H 0.101594 9 H 0.097315 10 H 0.097506 11 H 0.097426 12 H 0.109171 13 O -0.555482 14 H 0.280509 15 O -0.443702 16 C 0.280621 17 C -0.557062 18 H 0.121576 19 H 0.112057 20 H 0.114533 21 H 0.100970 22 H 0.093737 23 O -0.903024 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290928 2 C 0.440667 3 C -0.222306 4 C -0.115962 5 C -0.001901 6 C -0.121940 7 C 0.085781 13 O -0.274973 15 O -0.443702 16 C 0.475328 17 C -0.208897 23 O -0.903024 Electronic spatial extent (au): = 2393.2532 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7392 Y= -4.4727 Z= -0.1829 Tot= 5.2480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1578 YY= -85.3329 ZZ= -81.3440 XY= -2.3355 XZ= 2.6819 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4538 YY= -4.7214 ZZ= -0.7324 XY= -2.3355 XZ= 2.6819 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8859 YYY= -20.8420 ZZZ= -4.1200 XYY= -9.8169 XXY= -5.6980 XXZ= -3.7097 XZZ= 5.0454 YZZ= 2.5391 YYZ= 14.2086 XYZ= 11.7234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2304.1571 YYYY= -644.4751 ZZZZ= -387.9073 XXXY= 29.6605 XXXZ= 42.1517 YYYX= -7.4230 YYYZ= 7.8067 ZZZX= 3.4489 ZZZY= 5.3464 XXYY= -505.3365 XXZZ= -469.3405 YYZZ= -146.4957 XXYZ= -10.4781 YYXZ= 14.1371 ZZXY= 1.2913 N-N= 6.976301234888D+02 E-N=-2.756680351328D+03 KE= 5.732123651320D+02 B after Tr= -0.028830 0.003540 -0.014030 Rot= 0.999989 -0.000668 -0.000722 -0.004599 Ang= -0.54 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 O,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 O,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 H,17,B17,16,A16,15,D15,0 H,17,B18,16,A17,15,D16,0 H,17,B19,16,A18,15,D17,0 H,16,B20,17,A19,18,D18,0 H,16,B21,17,A20,18,D19,0 O,1,B22,2,A21,3,D20,0 Variables: B1=1.54407544 B2=1.39172235 B3=1.39465475 B4=1.39144721 B5=1.39468606 B6=1.3978217 B7=1.08291395 B8=1.08452142 B9=1.08399637 B10=1.08454562 B11=1.08283299 B12=1.4915494 B13=0.96543468 B14=1.48625493 B15=1.41921084 B16=1.51953454 B17=1.09341709 B18=1.09300202 B19=1.09301917 B20=1.09504309 B21=1.09755561 B22=1.29079946 A1=119.49186046 A2=121.01120677 A3=120.11145433 A4=119.35640473 A5=118.47929933 A6=119.44906667 A7=119.86703931 A8=120.37232267 A9=120.00835112 A10=120.87014938 A11=105.33198153 A12=101.80264326 A13=102.24391691 A14=114.54662874 A15=108.70563606 A16=110.30727546 A17=111.11502798 A18=110.9461515 A19=110.41039446 A20=110.08562191 A21=116.95468904 D1=-179.61340026 D2=0.01218247 D3=-0.00535251 D4=0.00386186 D5=-179.94812912 D6=-179.9249781 D7=179.96077469 D8=179.99054591 D9=-179.91441934 D10=127.80826133 D11=-135.51119861 D12=-123.03424261 D13=176.81539294 D14=-178.18577675 D15=-179.82619041 D16=-59.94638256 D17=60.42820121 D18=59.26309503 D19=-59.17211651 D20=3.51935069 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-311+G(2d,p)\C9H11O3(1-)\BESSELMAN\ 29-Dec-2020\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water ) Geom=Connectivity\\C9H11O3(-1) tetrahedral intermediate saponificati on ethyl benzoate\\-1,1\C,0.0342965445,0.0078383646,0.0139531772\C,0.0 295529275,-0.0013872846,1.5579937704\C,1.2378284227,-0.0548305081,2.24 65467729\C,1.2701781047,-0.0727256862,3.6407114434\C,0.0838529443,-0.0 37292233,4.367005056\C,-1.1327288666,0.0162157721,3.6871412467\C,-1.15 71037373,0.0342588014,2.2958832097\H,-2.106242021,0.0751344464,1.77610 60203\H,-2.0629817625,0.0431931252,4.2439971466\H,0.1040418922,-0.0516 588848,5.4507181771\H,2.2221861792,-0.1142716667,4.1585857214\H,2.1534 265596,-0.0833653575,1.6691447404\O,-0.8918433679,-1.0894017103,-0.389 8397121\H,-0.3912920505,-1.5214598512,-1.093287126\O,-0.7062794518,1.2 585972698,-0.2960517576\C,-0.794966573,1.5638638066,-1.6792026364\C,-1 .5335502641,2.8819345095,-1.8409708861\H,-1.6195897229,3.1412605866,-2 .8997003789\H,-2.5416290317,2.8223068153,-1.4227901166\H,-1.0022130142 ,3.6922140851,-1.3351857118\H,0.2072399669,1.631682568,-2.1152095565\H ,-1.329951856,0.7646404865,-2.2080326165\O,1.1806641025,-0.1060181682, -0.5683194137\\Version=ES64L-G16RevC.01\State=1-A\HF=-575.5635084\RMSD =3.439e-09\RMSF=1.299e-05\Dipole=-1.0693073,0.7092895,1.6175845\Quadru pole=-1.0342646,-1.3880445,2.422309,0.3074662,3.9355883,-1.2268296\PG= C01 [X(C9H11O3)]\\@ The archive entry for this job was punched. NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 5 hours 12 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 26 minutes 12.7 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 15:15:00 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 ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.chk" ------------------------------------------------------------------ C9H11O3(-1) tetrahedral intermediate saponification ethyl benzoate ------------------------------------------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0342965445,0.0078383646,0.0139531772 C,0,0.0295529275,-0.0013872846,1.5579937704 C,0,1.2378284227,-0.0548305081,2.2465467729 C,0,1.2701781047,-0.0727256862,3.6407114434 C,0,0.0838529443,-0.037292233,4.367005056 C,0,-1.1327288666,0.0162157721,3.6871412467 C,0,-1.1571037373,0.0342588014,2.2958832097 H,0,-2.106242021,0.0751344464,1.7761060203 H,0,-2.0629817625,0.0431931252,4.2439971466 H,0,0.1040418922,-0.0516588848,5.4507181771 H,0,2.2221861792,-0.1142716667,4.1585857214 H,0,2.1534265596,-0.0833653575,1.6691447404 O,0,-0.8918433679,-1.0894017103,-0.3898397121 H,0,-0.3912920505,-1.5214598512,-1.093287126 O,0,-0.7062794518,1.2585972698,-0.2960517576 C,0,-0.794966573,1.5638638066,-1.6792026364 C,0,-1.5335502641,2.8819345095,-1.8409708861 H,0,-1.6195897229,3.1412605866,-2.8997003789 H,0,-2.5416290317,2.8223068153,-1.4227901166 H,0,-1.0022130142,3.6922140851,-1.3351857118 H,0,0.2072399669,1.631682568,-2.1152095565 H,0,-1.329951856,0.7646404865,-2.2080326165 O,0,1.1806641025,-0.1060181682,-0.5683194137 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5441 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4915 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4863 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.2908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3917 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3978 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3947 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3914 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3947 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.084 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3916 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(13,14) 0.9654 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4192 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.5195 calculate D2E/DX2 analytically ! ! R19 R(16,21) 1.095 calculate D2E/DX2 analytically ! ! R20 R(16,22) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0934 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.093 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 105.332 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 102.2439 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 116.9547 calculate D2E/DX2 analytically ! ! A4 A(13,1,15) 104.6677 calculate D2E/DX2 analytically ! ! A5 A(13,1,23) 111.3731 calculate D2E/DX2 analytically ! ! A6 A(15,1,23) 115.0032 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4919 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.0277 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.4793 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0112 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 118.1186 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.8701 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1115 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8802 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0084 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3564 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.3723 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2713 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2072 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.9258 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.867 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.8345 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.4491 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.7164 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 101.8026 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 114.5466 calculate D2E/DX2 analytically ! ! A27 A(15,16,17) 108.7056 calculate D2E/DX2 analytically ! ! A28 A(15,16,21) 110.1315 calculate D2E/DX2 analytically ! ! A29 A(15,16,22) 110.085 calculate D2E/DX2 analytically ! ! A30 A(17,16,21) 110.4104 calculate D2E/DX2 analytically ! ! A31 A(17,16,22) 110.0856 calculate D2E/DX2 analytically ! ! A32 A(21,16,22) 107.4193 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 110.3073 calculate D2E/DX2 analytically ! ! A34 A(16,17,19) 111.115 calculate D2E/DX2 analytically ! ! A35 A(16,17,20) 110.9462 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 108.1089 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 108.089 calculate D2E/DX2 analytically ! ! A38 A(19,17,20) 108.1645 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 127.8083 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -51.7949 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -123.0342 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 57.3626 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 3.5194 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,7) -176.0838 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -135.5112 calculate D2E/DX2 analytically ! ! D8 D(15,1,13,14) 117.0871 calculate D2E/DX2 analytically ! ! D9 D(23,1,13,14) -7.7754 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 176.8154 calculate D2E/DX2 analytically ! ! D11 D(13,1,15,16) -73.522 calculate D2E/DX2 analytically ! ! D12 D(23,1,15,16) 49.0081 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.6134 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 0.3152 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 0.0039 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,12) 179.9324 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) 179.5801 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) -0.3411 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) -0.0269 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) -179.9481 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0122 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) -179.9837 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) -179.9144 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,11) 0.0897 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0054 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) 179.9608 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 179.9905 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,10) -0.0433 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0175 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 179.9415 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) -179.9836 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) -0.0247 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 0.034 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 179.955 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) -179.925 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) -0.004 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,17) -178.1858 calculate D2E/DX2 analytically ! ! D38 D(1,15,16,21) -57.1036 calculate D2E/DX2 analytically ! ! D39 D(1,15,16,22) 61.1597 calculate D2E/DX2 analytically ! ! D40 D(15,16,17,18) -179.8262 calculate D2E/DX2 analytically ! ! D41 D(15,16,17,19) -59.9464 calculate D2E/DX2 analytically ! ! D42 D(15,16,17,20) 60.4282 calculate D2E/DX2 analytically ! ! D43 D(21,16,17,18) 59.2631 calculate D2E/DX2 analytically ! ! D44 D(21,16,17,19) 179.1429 calculate D2E/DX2 analytically ! ! D45 D(21,16,17,20) -60.4825 calculate D2E/DX2 analytically ! ! D46 D(22,16,17,18) -59.1721 calculate D2E/DX2 analytically ! ! D47 D(22,16,17,19) 60.7077 calculate D2E/DX2 analytically ! ! D48 D(22,16,17,20) -178.9177 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034297 0.007838 0.013953 2 6 0 0.029553 -0.001387 1.557994 3 6 0 1.237828 -0.054831 2.246547 4 6 0 1.270178 -0.072726 3.640711 5 6 0 0.083853 -0.037292 4.367005 6 6 0 -1.132729 0.016216 3.687141 7 6 0 -1.157104 0.034259 2.295883 8 1 0 -2.106242 0.075134 1.776106 9 1 0 -2.062982 0.043193 4.243997 10 1 0 0.104042 -0.051659 5.450718 11 1 0 2.222186 -0.114272 4.158586 12 1 0 2.153427 -0.083365 1.669145 13 8 0 -0.891843 -1.089402 -0.389840 14 1 0 -0.391292 -1.521460 -1.093287 15 8 0 -0.706279 1.258597 -0.296052 16 6 0 -0.794967 1.563864 -1.679203 17 6 0 -1.533550 2.881935 -1.840971 18 1 0 -1.619590 3.141261 -2.899700 19 1 0 -2.541629 2.822307 -1.422790 20 1 0 -1.002213 3.692214 -1.335186 21 1 0 0.207240 1.631683 -2.115210 22 1 0 -1.329952 0.764640 -2.208033 23 8 0 1.180664 -0.106018 -0.568319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544075 0.000000 3 C 2.537103 1.391722 0.000000 4 C 3.832397 2.425274 1.394655 0.000000 5 C 4.353568 2.809765 2.414189 1.391447 0.000000 6 C 3.854131 2.425794 2.774870 2.405001 1.394686 7 C 2.574362 1.397822 2.397096 2.776996 2.415500 8 H 2.773376 2.148266 3.379499 3.859900 3.394394 9 H 4.721557 3.405188 3.859374 3.389299 2.151862 10 H 5.437538 3.893762 3.398852 2.153240 1.083996 11 H 4.688257 3.403449 2.151368 1.084546 2.149845 12 H 2.690481 2.128359 1.082833 2.160397 3.400545 13 O 1.491549 2.413877 3.543497 4.685436 4.968550 14 H 1.935422 3.084967 3.994937 5.222074 5.678319 15 O 1.486255 2.359342 3.459690 4.601838 4.903849 16 C 2.444518 3.689076 4.707859 5.936728 6.316063 17 C 3.762887 4.723325 5.745688 6.829330 7.048180 18 H 4.587271 5.697977 6.698037 7.839480 8.112332 19 H 4.076868 4.844512 6.002187 6.967793 6.970810 20 H 4.058220 4.803928 5.646852 6.640639 6.899546 21 H 2.683303 4.023793 4.788670 6.096349 6.694760 22 H 2.714985 4.076519 5.206564 6.455204 6.772965 23 O 1.290799 2.420168 2.815912 4.210114 5.056199 6 7 8 9 10 6 C 0.000000 7 C 1.391589 0.000000 8 H 2.145520 1.082914 0.000000 9 H 1.084521 2.148451 2.468477 0.000000 10 H 2.155090 3.398655 4.290012 2.482169 0.000000 11 H 3.390390 3.861518 4.944429 4.288911 2.481947 12 H 3.857596 3.371387 4.263958 4.942062 4.301311 13 O 4.231098 2.923369 2.742668 4.911902 6.015049 14 H 5.076088 3.806994 3.704536 5.807692 6.725301 15 O 4.194186 2.901788 2.766644 4.891819 5.949685 16 C 5.595261 4.274593 3.984334 6.245366 7.365725 17 C 6.239633 5.036321 4.614038 6.735398 8.028475 18 H 7.306806 6.071362 5.612586 7.799169 9.104676 19 H 5.997545 4.849603 4.239039 6.329696 7.905971 20 H 6.225252 5.156480 4.897171 6.750397 7.828721 21 H 6.170294 4.885789 4.787210 6.936621 7.751616 22 H 5.945764 4.566026 4.117208 6.533491 7.834484 23 O 4.845170 3.699796 4.041398 5.805333 6.114809 11 12 13 14 15 11 H 0.000000 12 H 2.490582 0.000000 13 O 5.597878 3.811193 0.000000 14 H 6.032629 4.021783 0.965435 0.000000 15 O 5.504950 3.720320 2.357187 2.909213 0.000000 16 C 6.782265 4.755819 2.951552 3.166303 1.419211 17 C 7.686188 5.891325 4.276573 4.610170 2.388802 18 H 8.670475 6.745977 4.972677 5.149059 3.340291 19 H 7.903745 6.328233 4.369238 4.858069 2.661435 20 H 7.420755 5.765333 4.875419 5.254915 2.662680 21 H 6.816808 4.588068 3.404289 3.368215 2.069552 22 H 7.343296 5.280676 2.633484 2.711087 2.070901 23 O 4.840296 2.439882 2.300910 2.179475 2.344539 16 17 18 19 20 16 C 0.000000 17 C 1.519535 0.000000 18 H 2.158193 1.093417 0.000000 19 H 2.168007 1.093002 1.770071 0.000000 20 H 2.165912 1.093019 1.769862 1.770371 0.000000 21 H 1.095043 2.160715 2.496309 3.074624 2.513365 22 H 1.097556 2.158500 2.492111 2.513714 3.072452 23 O 2.815259 4.232548 4.880735 4.812554 4.447427 21 22 23 21 H 0.000000 22 H 1.767296 0.000000 23 O 2.521909 3.122483 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 0.665712 0.747055 0.249652 2 6 0 -0.774479 0.217605 0.077311 3 6 0 -1.673558 0.923519 -0.716562 4 6 0 -2.984179 0.478472 -0.887639 5 6 0 -3.412944 -0.687395 -0.260711 6 6 0 -2.520281 -1.402609 0.537267 7 6 0 -1.213916 -0.952619 0.702912 8 1 0 -0.527656 -1.513778 1.324885 9 1 0 -2.844944 -2.312014 1.030991 10 1 0 -4.430866 -1.036830 -0.390248 11 1 0 -3.669444 1.042828 -1.510660 12 1 0 -1.327301 1.829786 -1.197512 13 8 0 0.893546 0.797945 1.722819 14 1 0 1.317551 1.658956 1.827437 15 8 0 1.482479 -0.403240 -0.217965 16 6 0 2.881407 -0.164772 -0.235049 17 6 0 3.580138 -1.402072 -0.773424 18 1 0 4.662368 -1.247560 -0.794999 19 1 0 3.373895 -2.274300 -0.147856 20 1 0 3.248994 -1.626336 -1.790646 21 1 0 3.107918 0.704583 -0.861175 22 1 0 3.238106 0.058497 0.778630 23 8 0 0.944473 1.876927 -0.308778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8129337 0.5545054 0.5099446 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 697.6301234888 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= 1.73D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556516/Gau-10670.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= 10046700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1814 943. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1809. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 1764 1703. Error on total polarization charges = 0.02183 SCF Done: E(RB3LYP) = -575.563508365 A.U. after 1 cycles NFock= 1 Conv=0.55D-09 -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 0.18219091D+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= 1.39D+02 4.45D+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= 2.42D+01 9.54D-01. 69 vectors produced by pass 2 Test12= 2.16D-14 1.39D-09 XBig12= 2.59D-01 8.46D-02. 69 vectors produced by pass 3 Test12= 2.16D-14 1.39D-09 XBig12= 1.50D-03 4.13D-03. 69 vectors produced by pass 4 Test12= 2.16D-14 1.39D-09 XBig12= 3.99D-06 1.74D-04. 60 vectors produced by pass 5 Test12= 2.16D-14 1.39D-09 XBig12= 9.17D-09 6.59D-06. 24 vectors produced by pass 6 Test12= 2.16D-14 1.39D-09 XBig12= 1.83D-11 4.93D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.39D-09 XBig12= 2.97D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.06D-15 Solved reduced A of dimension 432 with 72 vectors. Isotropic polarizability for W= 0.000000 173.25 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 -- -19.09333 -19.09325 -19.02310 -10.27709 -10.19306 Alpha occ. eigenvalues -- -10.16871 -10.16839 -10.16775 -10.16458 -10.16400 Alpha occ. eigenvalues -- -10.16124 -10.15136 -1.03670 -0.96559 -0.91566 Alpha occ. eigenvalues -- -0.85089 -0.75402 -0.74087 -0.73273 -0.63512 Alpha occ. eigenvalues -- -0.59921 -0.58857 -0.55364 -0.51028 -0.48266 Alpha occ. eigenvalues -- -0.46277 -0.44927 -0.44430 -0.43128 -0.41741 Alpha occ. eigenvalues -- -0.41490 -0.38755 -0.38009 -0.37088 -0.36220 Alpha occ. eigenvalues -- -0.35506 -0.34496 -0.33543 -0.31037 -0.27852 Alpha occ. eigenvalues -- -0.25649 -0.25111 -0.24079 -0.21839 -0.21611 Alpha virt. eigenvalues -- -0.01078 -0.00782 0.00649 0.01843 0.02568 Alpha virt. eigenvalues -- 0.02977 0.03860 0.04364 0.05074 0.05446 Alpha virt. eigenvalues -- 0.06144 0.06836 0.07156 0.07584 0.08378 Alpha virt. eigenvalues -- 0.08984 0.09640 0.10798 0.11436 0.11478 Alpha virt. eigenvalues -- 0.12197 0.12921 0.13661 0.14039 0.14188 Alpha virt. eigenvalues -- 0.15082 0.15189 0.16037 0.16634 0.17000 Alpha virt. eigenvalues -- 0.17666 0.18245 0.18463 0.19829 0.20258 Alpha virt. eigenvalues -- 0.20578 0.20748 0.21051 0.21213 0.22345 Alpha virt. eigenvalues -- 0.22878 0.23140 0.23390 0.23539 0.23620 Alpha virt. eigenvalues -- 0.23986 0.24803 0.25095 0.25388 0.26467 Alpha virt. eigenvalues -- 0.27349 0.27580 0.27932 0.28392 0.28982 Alpha virt. eigenvalues -- 0.30357 0.31034 0.32396 0.33357 0.33905 Alpha virt. eigenvalues -- 0.34049 0.34495 0.35455 0.35663 0.36976 Alpha virt. eigenvalues -- 0.37531 0.39431 0.40737 0.42123 0.43365 Alpha virt. eigenvalues -- 0.44918 0.45360 0.46664 0.48330 0.49201 Alpha virt. eigenvalues -- 0.50296 0.50985 0.51510 0.52590 0.52973 Alpha virt. eigenvalues -- 0.53259 0.53565 0.53846 0.54542 0.55560 Alpha virt. eigenvalues -- 0.56629 0.59206 0.60004 0.60270 0.60690 Alpha virt. eigenvalues -- 0.61560 0.62016 0.62868 0.64020 0.64625 Alpha virt. eigenvalues -- 0.65103 0.65348 0.66873 0.67024 0.68440 Alpha virt. eigenvalues -- 0.70562 0.70910 0.71175 0.72036 0.72209 Alpha virt. eigenvalues -- 0.73473 0.75358 0.76044 0.76460 0.77165 Alpha virt. eigenvalues -- 0.78676 0.79152 0.80409 0.81195 0.81816 Alpha virt. eigenvalues -- 0.82888 0.83944 0.84642 0.85382 0.86542 Alpha virt. eigenvalues -- 0.87993 0.89927 0.91161 0.92617 0.94705 Alpha virt. eigenvalues -- 0.95310 0.96749 1.00585 1.02133 1.03840 Alpha virt. eigenvalues -- 1.06028 1.07258 1.08131 1.10121 1.12380 Alpha virt. eigenvalues -- 1.13958 1.15126 1.15819 1.17272 1.18349 Alpha virt. eigenvalues -- 1.18777 1.19674 1.21609 1.22573 1.22999 Alpha virt. eigenvalues -- 1.23722 1.24522 1.25334 1.28261 1.29040 Alpha virt. eigenvalues -- 1.30143 1.31111 1.33682 1.34526 1.35076 Alpha virt. eigenvalues -- 1.35837 1.36594 1.37406 1.39650 1.41604 Alpha virt. eigenvalues -- 1.42950 1.43606 1.46516 1.47376 1.47737 Alpha virt. eigenvalues -- 1.48281 1.50282 1.52347 1.56053 1.56375 Alpha virt. eigenvalues -- 1.57723 1.60648 1.62149 1.64434 1.65245 Alpha virt. eigenvalues -- 1.67390 1.68484 1.69460 1.72632 1.74371 Alpha virt. eigenvalues -- 1.75336 1.76431 1.77672 1.79375 1.81275 Alpha virt. eigenvalues -- 1.82013 1.83635 1.88078 1.89971 1.90227 Alpha virt. eigenvalues -- 1.93916 1.96522 1.98661 2.00457 2.03655 Alpha virt. eigenvalues -- 2.06506 2.10227 2.15421 2.16342 2.17154 Alpha virt. eigenvalues -- 2.20444 2.21480 2.24089 2.25160 2.25391 Alpha virt. eigenvalues -- 2.29044 2.32015 2.33082 2.35066 2.35959 Alpha virt. eigenvalues -- 2.36126 2.39336 2.42702 2.48070 2.48946 Alpha virt. eigenvalues -- 2.51596 2.54029 2.56834 2.60486 2.62637 Alpha virt. eigenvalues -- 2.65200 2.66379 2.67569 2.68719 2.70784 Alpha virt. eigenvalues -- 2.70993 2.74300 2.74603 2.76565 2.77731 Alpha virt. eigenvalues -- 2.81475 2.83289 2.84346 2.85132 2.85332 Alpha virt. eigenvalues -- 2.87025 2.89641 2.92478 2.97047 2.99668 Alpha virt. eigenvalues -- 3.02313 3.09254 3.10529 3.12474 3.13740 Alpha virt. eigenvalues -- 3.16497 3.18589 3.21368 3.22704 3.25928 Alpha virt. eigenvalues -- 3.27128 3.30105 3.31240 3.31587 3.32254 Alpha virt. eigenvalues -- 3.33855 3.34193 3.36636 3.39213 3.39895 Alpha virt. eigenvalues -- 3.42991 3.43956 3.45138 3.47115 3.47888 Alpha virt. eigenvalues -- 3.48884 3.50083 3.50802 3.52169 3.53930 Alpha virt. eigenvalues -- 3.57416 3.58145 3.59709 3.60529 3.61486 Alpha virt. eigenvalues -- 3.62756 3.64147 3.65034 3.69189 3.71431 Alpha virt. eigenvalues -- 3.73959 3.75724 3.77079 3.78435 3.79046 Alpha virt. eigenvalues -- 3.80893 3.85950 3.89322 3.92666 3.92926 Alpha virt. eigenvalues -- 3.95144 3.96299 3.98684 3.99182 4.03519 Alpha virt. eigenvalues -- 4.09123 4.10623 4.14464 4.22254 4.23506 Alpha virt. eigenvalues -- 4.24837 4.25742 4.50080 4.54263 4.55064 Alpha virt. eigenvalues -- 4.65392 4.84585 4.86420 5.15992 5.19554 Alpha virt. eigenvalues -- 5.22264 5.29844 5.32106 5.35054 5.43113 Alpha virt. eigenvalues -- 5.73373 5.75952 6.11133 6.87242 6.91339 Alpha virt. eigenvalues -- 6.95460 6.98103 7.05535 7.09153 7.10651 Alpha virt. eigenvalues -- 7.15853 7.20301 7.30171 7.32945 7.38432 Alpha virt. eigenvalues -- 7.41671 7.47920 7.63328 23.67633 23.91567 Alpha virt. eigenvalues -- 23.95051 24.01108 24.04546 24.08183 24.13235 Alpha virt. eigenvalues -- 24.13762 24.21280 50.03059 50.09502 50.12961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.127622 -2.738352 0.277567 -0.321561 -0.021885 -0.394528 2 C -2.738352 12.879037 -1.471169 0.515219 -0.872578 0.218010 3 C 0.277567 -1.471169 12.752213 -0.651503 0.599539 -0.508722 4 C -0.321561 0.515219 -0.651503 6.185277 0.129447 0.326938 5 C -0.021885 -0.872578 0.599539 0.129447 5.555298 0.275388 6 C -0.394528 0.218010 -0.508722 0.326938 0.275388 6.265923 7 C 0.415001 -1.932666 -4.260661 -0.249684 0.088869 -0.312997 8 H 0.009921 -0.181605 -0.035359 -0.008177 0.033013 -0.092487 9 H 0.003523 0.024800 -0.019441 0.030295 -0.094248 0.447254 10 H -0.001274 -0.007096 0.025177 -0.077442 0.460486 -0.080673 11 H 0.006431 0.025483 -0.077904 0.452331 -0.087313 0.024159 12 H 0.024490 -0.126806 0.455796 -0.070513 0.035627 -0.014671 13 O 0.403974 -0.102222 -0.191693 -0.025163 -0.002597 0.040284 14 H 0.069292 -0.013781 0.012304 0.002945 -0.000917 -0.010127 15 O 0.368881 -0.348528 -0.182302 -0.030167 0.002335 0.033719 16 C -0.111744 -0.133398 -0.131978 -0.019853 0.000379 0.009244 17 C 0.100596 -0.117503 0.020625 -0.001405 0.000738 -0.002249 18 H 0.001310 0.002994 0.000284 0.000016 -0.000014 -0.000004 19 H 0.004342 -0.010332 -0.002634 0.000092 0.000064 0.000718 20 H -0.007051 0.001949 -0.000176 0.000057 -0.000074 0.000402 21 H 0.026588 -0.014296 -0.013053 0.000615 -0.000188 0.001366 22 H -0.040178 0.021732 -0.002544 0.000460 -0.000084 -0.000324 23 O 0.506107 -0.059559 -0.262886 0.025162 -0.001877 -0.007370 7 8 9 10 11 12 1 C 0.415001 0.009921 0.003523 -0.001274 0.006431 0.024490 2 C -1.932666 -0.181605 0.024800 -0.007096 0.025483 -0.126806 3 C -4.260661 -0.035359 -0.019441 0.025177 -0.077904 0.455796 4 C -0.249684 -0.008177 0.030295 -0.077442 0.452331 -0.070513 5 C 0.088869 0.033013 -0.094248 0.460486 -0.087313 0.035627 6 C -0.312997 -0.092487 0.447254 -0.080673 0.024159 -0.014671 7 C 11.183145 0.593368 -0.054487 0.021352 -0.005068 0.029010 8 H 0.593368 0.573190 -0.005209 -0.000391 0.000105 -0.000343 9 H -0.054487 -0.005209 0.575417 -0.005111 -0.000394 0.000104 10 H 0.021352 -0.000391 -0.005111 0.573148 -0.005295 -0.000378 11 H -0.005068 0.000105 -0.000394 -0.005295 0.575091 -0.005293 12 H 0.029010 -0.000343 0.000104 -0.000378 -0.005293 0.556708 13 O 0.072811 0.007043 0.000060 -0.000004 0.000075 0.001075 14 H -0.028804 0.000004 -0.000001 -0.000000 -0.000002 -0.000065 15 O 0.138717 0.004651 0.000063 -0.000003 0.000073 0.000583 16 C 0.158627 0.000431 0.000035 -0.000002 0.000013 -0.000007 17 C -0.014035 0.000276 -0.000019 -0.000005 0.000003 0.000239 18 H -0.001218 -0.000009 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.010135 -0.000006 0.000000 0.000000 0.000000 0.000000 20 H -0.002159 0.000027 -0.000000 0.000000 -0.000000 0.000002 21 H 0.011049 -0.000056 -0.000000 0.000000 -0.000000 0.000045 22 H -0.002617 0.000212 -0.000000 -0.000000 -0.000000 -0.000002 23 O 0.158128 -0.000194 0.000046 0.000004 0.000079 0.005231 13 14 15 16 17 18 1 C 0.403974 0.069292 0.368881 -0.111744 0.100596 0.001310 2 C -0.102222 -0.013781 -0.348528 -0.133398 -0.117503 0.002994 3 C -0.191693 0.012304 -0.182302 -0.131978 0.020625 0.000284 4 C -0.025163 0.002945 -0.030167 -0.019853 -0.001405 0.000016 5 C -0.002597 -0.000917 0.002335 0.000379 0.000738 -0.000014 6 C 0.040284 -0.010127 0.033719 0.009244 -0.002249 -0.000004 7 C 0.072811 -0.028804 0.138717 0.158627 -0.014035 -0.001218 8 H 0.007043 0.000004 0.004651 0.000431 0.000276 -0.000009 9 H 0.000060 -0.000001 0.000063 0.000035 -0.000019 -0.000000 10 H -0.000004 -0.000000 -0.000003 -0.000002 -0.000005 0.000000 11 H 0.000075 -0.000002 0.000073 0.000013 0.000003 -0.000000 12 H 0.001075 -0.000065 0.000583 -0.000007 0.000239 -0.000000 13 O 8.272739 0.259693 -0.081131 -0.037797 0.000945 0.000156 14 H 0.259693 0.446067 0.000535 -0.009516 -0.001049 -0.000004 15 O -0.081131 0.000535 8.596111 0.151094 -0.052230 0.009643 16 C -0.037797 -0.009516 0.151094 4.982004 0.219253 -0.055532 17 C 0.000945 -0.001049 -0.052230 0.219253 5.200270 0.420980 18 H 0.000156 -0.000004 0.009643 -0.055532 0.420980 0.564479 19 H 0.000118 -0.000012 0.000412 -0.040805 0.413206 -0.029321 20 H -0.000130 0.000010 -0.000368 -0.044045 0.426726 -0.028925 21 H -0.000714 0.000547 -0.051306 0.402483 -0.023011 -0.003359 22 H 0.010852 -0.001308 -0.054770 0.436765 -0.037646 -0.003490 23 O -0.072892 -0.006321 -0.062309 -0.056271 0.002359 0.000439 19 20 21 22 23 1 C 0.004342 -0.007051 0.026588 -0.040178 0.506107 2 C -0.010332 0.001949 -0.014296 0.021732 -0.059559 3 C -0.002634 -0.000176 -0.013053 -0.002544 -0.262886 4 C 0.000092 0.000057 0.000615 0.000460 0.025162 5 C 0.000064 -0.000074 -0.000188 -0.000084 -0.001877 6 C 0.000718 0.000402 0.001366 -0.000324 -0.007370 7 C 0.010135 -0.002159 0.011049 -0.002617 0.158128 8 H -0.000006 0.000027 -0.000056 0.000212 -0.000194 9 H 0.000000 -0.000000 -0.000000 -0.000000 0.000046 10 H 0.000000 0.000000 0.000000 -0.000000 0.000004 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000079 12 H 0.000000 0.000002 0.000045 -0.000002 0.005231 13 O 0.000118 -0.000130 -0.000714 0.010852 -0.072892 14 H -0.000012 0.000010 0.000547 -0.001308 -0.006321 15 O 0.000412 -0.000368 -0.051306 -0.054770 -0.062309 16 C -0.040805 -0.044045 0.402483 0.436765 -0.056271 17 C 0.413206 0.426726 -0.023011 -0.037646 0.002359 18 H -0.029321 -0.028925 -0.003359 -0.003490 0.000439 19 H 0.578893 -0.035322 0.008702 -0.009878 -0.000430 20 H -0.035322 0.575501 -0.009543 0.008370 0.000217 21 H 0.008702 -0.009543 0.634490 -0.062024 -0.009305 22 H -0.009878 0.008370 -0.062024 0.638130 0.004607 23 O -0.000430 0.000217 -0.009305 0.004607 8.740060 Mulliken charges: 1 1 C 0.290928 2 C 0.440667 3 C -0.331477 4 C -0.213387 5 C -0.099408 6 C -0.219255 7 C -0.015813 8 H 0.101594 9 H 0.097315 10 H 0.097506 11 H 0.097426 12 H 0.109171 13 O -0.555482 14 H 0.280509 15 O -0.443702 16 C 0.280621 17 C -0.557062 18 H 0.121576 19 H 0.112057 20 H 0.114533 21 H 0.100970 22 H 0.093737 23 O -0.903024 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290928 2 C 0.440667 3 C -0.222306 4 C -0.115962 5 C -0.001901 6 C -0.121940 7 C 0.085782 13 O -0.274973 15 O -0.443702 16 C 0.475328 17 C -0.208897 23 O -0.903024 APT charges: 1 1 C 2.168874 2 C -0.122403 3 C -0.089910 4 C -0.018796 5 C -0.085065 6 C -0.033873 7 C -0.062188 8 H 0.051927 9 H 0.022633 10 H 0.033134 11 H 0.024343 12 H 0.089396 13 O -1.079511 14 H 0.288051 15 O -1.307577 16 C 0.683654 17 C 0.080588 18 H -0.039690 19 H -0.035468 20 H -0.032782 21 H -0.074697 22 H -0.097455 23 O -1.363185 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 2.168874 2 C -0.122403 3 C -0.000515 4 C 0.005546 5 C -0.051931 6 C -0.011240 7 C -0.010261 13 O -0.791460 15 O -1.307577 16 C 0.511501 17 C -0.027351 23 O -1.363185 Electronic spatial extent (au): = 2393.2532 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7392 Y= -4.4727 Z= -0.1829 Tot= 5.2480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1578 YY= -85.3329 ZZ= -81.3440 XY= -2.3355 XZ= 2.6819 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4538 YY= -4.7214 ZZ= -0.7324 XY= -2.3355 XZ= 2.6819 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8860 YYY= -20.8420 ZZZ= -4.1200 XYY= -9.8169 XXY= -5.6980 XXZ= -3.7097 XZZ= 5.0454 YZZ= 2.5391 YYZ= 14.2086 XYZ= 11.7234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2304.1571 YYYY= -644.4751 ZZZZ= -387.9073 XXXY= 29.6605 XXXZ= 42.1517 YYYX= -7.4230 YYYZ= 7.8067 ZZZX= 3.4489 ZZZY= 5.3464 XXYY= -505.3365 XXZZ= -469.3405 YYZZ= -146.4957 XXYZ= -10.4781 YYXZ= 14.1371 ZZXY= 1.2913 N-N= 6.976301234888D+02 E-N=-2.756680351267D+03 KE= 5.732123649405D+02 Exact polarizability: 199.890 8.896 170.096 12.205 -18.530 149.768 Approx polarizability: 207.434 11.494 190.275 15.808 -27.062 166.031 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 --- -1.0267 -0.0006 -0.0006 0.0008 12.0186 22.6977 Low frequencies --- 39.7889 73.7735 84.0708 Diagonal vibrational polarizability: 72.9129156 66.7373281 93.3437697 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 -- 38.9053 72.9642 84.0314 Red. masses -- 3.4360 2.6375 3.8879 Frc consts -- 0.0031 0.0083 0.0162 IR Inten -- 1.1267 0.4498 5.0332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 -0.00 -0.01 -0.00 -0.09 -0.07 2 6 -0.00 -0.00 -0.04 0.00 -0.01 -0.02 -0.00 -0.08 -0.09 3 6 -0.07 0.09 0.13 -0.02 0.02 0.03 0.01 -0.05 -0.08 4 6 -0.08 0.10 0.18 -0.02 0.02 0.05 -0.04 0.05 0.03 5 6 -0.02 0.01 0.05 -0.00 0.00 0.01 -0.11 0.13 0.13 6 6 0.06 -0.09 -0.12 0.02 -0.03 -0.03 -0.11 0.09 0.10 7 6 0.06 -0.09 -0.17 0.02 -0.03 -0.05 -0.06 -0.02 -0.02 8 1 0.12 -0.17 -0.30 0.03 -0.05 -0.08 -0.07 -0.05 -0.03 9 1 0.11 -0.16 -0.22 0.03 -0.05 -0.06 -0.16 0.14 0.17 10 1 -0.03 0.02 0.09 -0.01 0.00 0.02 -0.15 0.23 0.24 11 1 -0.14 0.18 0.31 -0.03 0.05 0.08 -0.03 0.08 0.05 12 1 -0.12 0.15 0.21 -0.03 0.03 0.05 0.05 -0.10 -0.12 13 8 -0.01 0.04 -0.06 -0.06 0.13 -0.01 -0.04 -0.14 -0.06 14 1 -0.04 0.06 -0.08 -0.04 0.13 -0.07 -0.06 -0.14 -0.01 15 8 0.01 -0.00 -0.02 0.01 -0.04 0.11 0.06 -0.03 -0.09 16 6 0.01 0.01 -0.00 0.02 -0.08 0.19 0.06 0.05 0.08 17 6 0.04 -0.06 0.20 -0.01 0.05 -0.16 0.22 0.15 0.05 18 1 0.04 -0.05 0.21 -0.00 0.01 -0.06 0.21 0.24 0.22 19 1 0.03 0.03 0.33 -0.07 -0.13 -0.43 0.19 0.07 -0.07 20 1 0.08 -0.22 0.23 0.02 0.38 -0.24 0.38 0.23 -0.02 21 1 0.03 -0.08 -0.12 0.05 0.08 0.43 0.07 0.12 0.19 22 1 -0.03 0.16 -0.02 0.02 -0.37 0.25 -0.07 -0.02 0.14 23 8 -0.00 -0.01 -0.09 0.03 -0.05 -0.10 -0.02 -0.05 -0.02 4 5 6 A A A Frequencies -- 104.2801 178.8891 205.3947 Red. masses -- 2.6693 4.5727 1.5655 Frc consts -- 0.0171 0.0862 0.0389 IR Inten -- 15.8986 2.7352 41.5302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.01 -0.03 0.01 -0.01 0.01 -0.00 2 6 0.00 -0.05 0.02 -0.05 0.01 0.18 -0.02 0.05 0.01 3 6 0.03 -0.01 0.02 -0.01 0.05 0.16 -0.03 0.04 0.02 4 6 0.02 0.05 -0.00 0.02 0.04 -0.02 -0.02 -0.01 0.00 5 6 -0.03 0.05 -0.03 -0.01 -0.04 -0.17 0.02 -0.03 -0.01 6 6 -0.06 0.01 -0.03 -0.09 -0.02 -0.06 0.03 0.00 0.01 7 6 -0.05 -0.04 -0.00 -0.12 0.01 0.13 0.01 0.05 0.02 8 1 -0.08 -0.08 -0.00 -0.18 -0.02 0.18 0.03 0.07 0.02 9 1 -0.10 0.01 -0.05 -0.13 -0.06 -0.15 0.06 -0.01 0.01 10 1 -0.04 0.09 -0.05 0.04 -0.09 -0.36 0.04 -0.08 -0.04 11 1 0.05 0.09 -0.00 0.09 0.06 -0.07 -0.03 -0.04 -0.00 12 1 0.08 -0.01 0.04 0.04 0.06 0.22 -0.06 0.05 0.02 13 8 -0.05 0.07 0.05 0.27 0.04 -0.05 -0.12 -0.00 0.00 14 1 -0.11 0.10 -0.00 0.29 0.05 -0.18 0.83 -0.46 -0.06 15 8 0.03 -0.09 0.18 -0.05 -0.06 -0.07 -0.03 -0.04 -0.02 16 6 0.00 0.08 -0.14 -0.05 -0.01 0.03 -0.03 -0.01 -0.02 17 6 0.06 0.08 -0.06 0.11 0.08 0.04 0.05 0.03 0.00 18 1 0.03 0.24 -0.36 0.10 0.16 0.26 0.04 0.10 0.02 19 1 0.35 0.17 0.17 0.05 0.01 -0.07 0.10 0.02 0.01 20 1 -0.17 -0.18 0.07 0.32 0.15 -0.04 0.08 -0.00 -0.00 21 1 -0.24 -0.00 -0.34 -0.05 0.03 0.09 -0.05 -0.00 -0.01 22 1 0.17 0.31 -0.25 -0.15 -0.03 0.07 -0.04 0.01 -0.01 23 8 0.03 -0.11 -0.04 -0.10 -0.07 -0.11 0.09 -0.03 -0.01 7 8 9 A A A Frequencies -- 238.2315 258.9263 304.5399 Red. masses -- 2.4467 1.1910 4.6520 Frc consts -- 0.0818 0.0470 0.2542 IR Inten -- 61.2484 4.7161 1.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 -0.01 0.01 0.04 0.06 0.01 2 6 0.03 -0.11 0.04 0.00 0.00 0.00 -0.05 0.03 -0.00 3 6 0.09 -0.08 0.01 0.00 0.00 0.00 -0.15 0.03 0.07 4 6 0.07 0.03 -0.00 0.00 -0.00 0.00 -0.14 -0.04 0.02 5 6 -0.03 0.07 0.01 0.01 -0.00 0.00 -0.11 -0.10 -0.09 6 6 -0.07 -0.02 -0.02 0.01 -0.00 0.00 -0.11 0.00 0.00 7 6 -0.02 -0.12 -0.01 0.00 0.01 0.01 -0.12 0.08 0.05 8 1 -0.06 -0.19 -0.03 0.01 0.01 0.01 -0.16 0.10 0.12 9 1 -0.13 -0.00 -0.03 0.01 -0.00 0.00 -0.07 0.00 0.03 10 1 -0.06 0.16 0.04 0.01 -0.01 -0.00 -0.07 -0.19 -0.18 11 1 0.11 0.08 -0.01 0.00 -0.00 0.00 -0.13 -0.03 0.02 12 1 0.17 -0.10 0.03 -0.00 0.01 0.00 -0.24 0.07 0.09 13 8 -0.04 0.09 0.01 -0.03 0.01 0.02 -0.06 0.05 0.01 14 1 0.69 -0.25 -0.11 -0.15 0.07 0.03 -0.15 0.09 0.05 15 8 0.07 0.09 -0.01 -0.01 -0.02 0.03 0.19 0.05 0.01 16 6 0.07 0.03 -0.02 -0.02 0.03 -0.09 0.24 -0.09 -0.06 17 6 -0.06 -0.05 -0.01 0.00 0.00 0.00 0.19 -0.16 -0.07 18 1 -0.03 -0.24 0.09 0.04 -0.19 0.54 0.20 -0.19 -0.07 19 1 -0.27 -0.03 -0.04 -0.45 -0.06 -0.23 0.16 -0.15 -0.07 20 1 -0.02 0.03 -0.04 0.45 0.22 -0.19 0.19 -0.16 -0.08 21 1 0.13 0.01 -0.04 -0.09 -0.02 -0.18 0.31 -0.12 -0.09 22 1 0.11 0.02 -0.03 0.03 0.14 -0.13 0.32 -0.10 -0.08 23 8 -0.13 0.03 -0.01 0.04 -0.02 0.00 0.01 0.08 0.06 10 11 12 A A A Frequencies -- 330.5066 342.8367 391.7389 Red. masses -- 4.6729 3.9616 5.9893 Frc consts -- 0.3007 0.2743 0.5415 IR Inten -- 14.3346 0.8989 6.7839 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.06 -0.07 0.08 0.09 0.07 0.03 -0.00 2 6 -0.04 0.04 -0.04 -0.01 0.03 0.00 0.03 -0.10 0.09 3 6 -0.10 -0.08 -0.12 0.03 -0.02 -0.09 0.07 -0.11 0.09 4 6 -0.14 -0.10 -0.05 0.02 -0.01 -0.04 0.05 -0.03 0.02 5 6 -0.18 -0.01 0.08 0.01 0.06 0.08 -0.07 0.00 -0.01 6 6 -0.08 -0.03 -0.05 0.05 -0.01 -0.02 -0.11 -0.06 -0.00 7 6 -0.05 -0.03 -0.16 0.06 -0.03 -0.08 -0.07 -0.14 0.04 8 1 -0.03 -0.09 -0.24 0.10 -0.06 -0.16 -0.15 -0.23 0.04 9 1 -0.01 -0.04 -0.03 0.06 -0.02 -0.04 -0.17 -0.06 -0.03 10 1 -0.22 0.04 0.22 -0.03 0.13 0.20 -0.09 0.08 -0.05 11 1 -0.13 -0.11 -0.07 0.02 -0.03 -0.05 0.13 0.02 -0.02 12 1 -0.19 -0.10 -0.22 0.05 -0.05 -0.12 0.12 -0.12 0.09 13 8 0.27 0.04 0.03 0.03 0.13 0.03 -0.11 0.20 -0.01 14 1 0.58 -0.09 -0.11 0.06 0.13 -0.07 -0.40 0.35 -0.09 15 8 0.01 0.01 0.10 -0.11 -0.10 -0.00 -0.10 0.08 -0.25 16 6 -0.01 0.06 0.02 -0.10 -0.19 -0.07 -0.08 -0.02 -0.02 17 6 -0.06 0.04 0.02 0.21 -0.07 -0.04 0.01 0.03 0.01 18 1 -0.05 -0.04 0.06 0.16 0.28 0.10 -0.01 0.18 -0.03 19 1 -0.15 0.04 -0.01 0.42 -0.14 -0.08 0.16 0.02 0.05 20 1 -0.04 0.10 0.00 0.43 -0.15 -0.09 0.02 -0.06 0.03 21 1 -0.07 0.04 -0.01 -0.12 -0.18 -0.07 0.06 0.02 0.09 22 1 0.05 0.09 -0.00 -0.08 -0.15 -0.08 -0.27 -0.12 0.06 23 8 0.17 0.02 0.07 -0.13 0.10 0.12 0.34 0.03 0.08 13 14 15 A A A Frequencies -- 418.0345 502.0416 539.0176 Red. masses -- 2.8929 4.4487 6.8055 Frc consts -- 0.2979 0.6606 1.1650 IR Inten -- 0.2776 7.6513 43.8896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.02 -0.22 0.03 2 6 0.00 -0.00 -0.01 -0.07 0.15 0.20 0.00 -0.04 -0.18 3 6 -0.06 0.12 0.17 -0.01 0.00 -0.01 -0.05 0.07 -0.10 4 6 0.06 -0.10 -0.16 0.02 -0.06 -0.10 -0.07 0.06 0.03 5 6 0.01 -0.01 -0.01 -0.06 0.08 0.13 0.07 -0.06 -0.07 6 6 -0.06 0.11 0.17 0.03 -0.04 -0.09 0.04 0.06 0.05 7 6 0.06 -0.11 -0.16 0.01 0.01 -0.02 0.03 0.07 -0.06 8 1 0.13 -0.24 -0.36 0.08 -0.12 -0.22 0.06 0.23 0.06 9 1 -0.13 0.24 0.36 0.12 -0.18 -0.28 0.03 0.16 0.22 10 1 0.02 -0.03 -0.04 -0.08 0.12 0.21 0.09 -0.13 -0.05 11 1 0.13 -0.24 -0.36 0.09 -0.21 -0.31 -0.20 0.10 0.20 12 1 -0.13 0.24 0.36 0.04 -0.12 -0.21 -0.13 0.15 0.00 13 8 0.00 0.00 -0.00 -0.03 -0.06 0.24 0.06 0.21 0.32 14 1 -0.02 0.01 -0.01 -0.15 -0.03 0.44 0.12 0.26 -0.29 15 8 0.00 -0.00 0.00 -0.00 0.12 -0.08 0.03 -0.02 -0.23 16 6 0.00 0.00 0.00 0.05 -0.00 -0.02 0.05 0.05 -0.02 17 6 -0.00 0.00 0.00 0.05 -0.04 -0.02 -0.03 0.01 0.01 18 1 -0.00 -0.00 0.00 0.04 -0.00 -0.02 -0.01 -0.11 -0.05 19 1 -0.00 0.00 0.00 0.08 -0.03 0.00 -0.11 0.07 0.06 20 1 -0.00 0.00 0.00 0.06 -0.07 -0.01 -0.12 0.00 0.04 21 1 -0.01 -0.00 -0.00 0.16 -0.00 0.02 0.13 0.09 0.08 22 1 0.00 0.00 -0.00 -0.01 -0.07 0.01 -0.14 -0.04 0.06 23 8 -0.01 -0.00 -0.00 -0.01 -0.11 -0.20 -0.09 -0.24 0.11 16 17 18 A A A Frequencies -- 568.4656 634.6119 676.7648 Red. masses -- 3.9735 6.4129 6.3352 Frc consts -- 0.7565 1.5217 1.7096 IR Inten -- 13.9235 0.6743 28.4009 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.07 0.01 -0.01 0.01 -0.10 -0.06 -0.03 2 6 0.10 -0.11 -0.14 -0.03 0.12 -0.09 -0.26 -0.09 -0.03 3 6 0.03 -0.07 -0.00 0.18 0.25 -0.10 -0.09 0.13 -0.13 4 6 -0.02 0.03 0.09 0.28 -0.11 0.17 -0.08 0.16 -0.13 5 6 -0.01 -0.08 -0.12 0.03 -0.11 0.09 0.26 0.09 0.03 6 6 -0.06 0.06 0.06 -0.19 -0.27 0.11 0.01 -0.17 0.12 7 6 0.01 -0.04 -0.04 -0.26 0.10 -0.16 -0.01 -0.19 0.12 8 1 -0.10 0.04 0.15 -0.14 0.21 -0.19 0.17 -0.03 0.07 9 1 -0.13 0.21 0.29 -0.02 -0.28 0.18 -0.28 -0.13 0.01 10 1 -0.01 -0.07 -0.14 -0.05 0.22 -0.16 0.26 0.08 0.03 11 1 -0.05 0.22 0.30 0.15 -0.22 0.21 -0.30 -0.04 -0.06 12 1 -0.04 0.04 0.15 0.02 0.27 -0.16 0.16 0.10 -0.02 13 8 0.05 -0.06 0.19 0.00 0.00 -0.00 0.06 -0.02 -0.04 14 1 0.12 -0.13 0.40 0.01 -0.00 -0.01 0.06 0.00 -0.23 15 8 -0.10 0.14 0.08 -0.01 0.03 0.01 -0.06 0.25 0.10 16 6 -0.10 -0.07 -0.02 0.00 -0.00 -0.00 0.02 -0.01 -0.01 17 6 0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.05 -0.07 -0.03 18 1 -0.00 0.25 0.10 0.00 0.02 0.01 0.03 0.12 0.04 19 1 0.21 -0.09 -0.04 0.02 -0.01 -0.00 0.20 -0.11 -0.05 20 1 0.21 -0.08 -0.06 0.02 -0.01 -0.01 0.19 -0.11 -0.07 21 1 -0.05 -0.09 -0.03 0.01 -0.01 -0.00 0.13 -0.06 -0.03 22 1 -0.05 -0.08 -0.03 0.01 -0.01 -0.00 0.13 -0.06 -0.04 23 8 0.01 0.07 -0.15 -0.02 -0.01 -0.01 0.10 -0.06 0.02 19 20 21 A A A Frequencies -- 715.0630 721.7381 741.3830 Red. masses -- 1.5818 4.1650 4.2090 Frc consts -- 0.4765 1.2783 1.3631 IR Inten -- 109.2072 334.9632 325.9251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.10 -0.24 -0.08 -0.06 0.02 0.32 2 6 0.02 -0.04 -0.06 0.10 -0.01 -0.05 -0.00 0.09 0.12 3 6 -0.02 0.04 0.05 0.01 -0.01 0.10 0.04 -0.07 -0.06 4 6 0.04 -0.07 -0.11 0.03 -0.08 0.01 -0.00 -0.01 0.05 5 6 -0.01 0.03 0.04 -0.11 0.02 0.06 -0.01 -0.09 -0.11 6 6 0.04 -0.07 -0.10 0.04 0.07 -0.09 0.02 0.09 0.00 7 6 -0.01 0.02 0.04 -0.00 0.14 0.01 0.05 0.00 -0.13 8 1 -0.14 0.26 0.39 -0.02 0.03 -0.06 -0.03 0.07 0.01 9 1 -0.08 0.13 0.19 0.25 -0.10 -0.27 -0.04 0.33 0.42 10 1 -0.17 0.33 0.49 -0.04 -0.13 -0.09 -0.13 0.12 0.27 11 1 -0.07 0.12 0.18 0.20 -0.16 -0.24 -0.10 0.28 0.42 12 1 -0.13 0.25 0.37 -0.04 -0.06 -0.02 -0.05 0.02 0.05 13 8 0.00 -0.00 0.01 -0.02 0.01 -0.07 -0.02 -0.02 -0.16 14 1 0.01 -0.00 0.02 0.06 0.02 -0.43 -0.10 -0.01 0.03 15 8 0.00 -0.00 -0.00 -0.08 0.24 0.10 -0.01 0.14 -0.01 16 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.01 -0.01 0.01 -0.01 17 6 -0.00 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.03 -0.01 18 1 -0.00 0.00 0.00 -0.04 0.30 0.12 0.01 0.04 0.03 19 1 -0.00 0.00 0.00 0.23 -0.10 -0.04 0.06 -0.02 0.02 20 1 -0.00 -0.00 0.00 0.23 -0.10 -0.07 0.09 -0.10 -0.02 21 1 0.00 0.00 0.00 0.03 -0.08 -0.02 0.12 0.02 0.04 22 1 -0.01 -0.00 0.00 0.03 -0.08 -0.04 0.06 -0.09 -0.01 23 8 0.00 -0.00 -0.01 -0.05 -0.08 0.09 0.01 -0.17 -0.03 22 23 24 A A A Frequencies -- 811.4646 820.5279 862.8128 Red. masses -- 2.1865 1.2418 1.2490 Frc consts -- 0.8483 0.4926 0.5478 IR Inten -- 121.4809 29.7216 0.0760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.19 -0.02 0.03 0.08 0.00 -0.00 -0.00 2 6 0.05 -0.10 -0.15 0.02 -0.03 -0.05 0.00 -0.00 -0.00 3 6 -0.02 0.03 0.02 -0.00 0.01 0.01 0.02 -0.03 -0.05 4 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.04 -0.07 5 6 -0.02 0.05 0.08 -0.01 0.02 0.03 0.00 -0.01 -0.01 6 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 0.04 0.06 7 6 -0.01 0.02 0.03 -0.00 0.01 0.01 -0.02 0.04 0.06 8 1 -0.03 0.06 0.08 -0.01 0.03 0.03 0.14 -0.27 -0.40 9 1 0.10 -0.20 -0.29 0.04 -0.06 -0.09 0.14 -0.27 -0.40 10 1 0.14 -0.24 -0.35 0.04 -0.08 -0.12 -0.02 0.03 0.05 11 1 0.07 -0.19 -0.28 0.02 -0.06 -0.08 -0.16 0.29 0.43 12 1 -0.05 0.08 0.10 -0.02 0.03 0.04 -0.12 0.23 0.33 13 8 0.01 -0.00 -0.03 0.00 0.00 -0.01 -0.00 0.00 0.00 14 1 -0.02 -0.02 0.21 -0.00 -0.01 0.07 -0.00 0.00 0.01 15 8 0.03 0.00 -0.02 0.01 0.02 -0.03 0.00 0.00 -0.00 16 6 -0.04 0.01 -0.04 -0.01 -0.02 0.05 -0.00 -0.00 -0.00 17 6 -0.01 0.02 -0.02 0.00 -0.02 0.04 -0.00 0.00 0.00 18 1 -0.01 -0.01 0.12 -0.02 0.08 -0.17 -0.00 0.01 0.00 19 1 -0.08 0.19 0.20 0.14 -0.31 -0.33 0.00 0.00 0.00 20 1 0.11 -0.27 0.01 -0.16 0.44 -0.01 0.00 -0.00 -0.00 21 1 0.01 0.19 0.22 0.06 -0.32 -0.35 -0.00 -0.00 -0.00 22 1 0.02 -0.31 0.02 -0.05 0.46 -0.04 -0.00 -0.00 -0.00 23 8 0.01 -0.05 -0.04 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 894.3934 944.1831 950.1748 Red. masses -- 2.9336 1.5361 3.6094 Frc consts -- 1.3826 0.8068 1.9200 IR Inten -- 32.5740 1.7403 406.6530 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.04 0.05 -0.02 0.03 0.04 0.32 -0.10 0.11 2 6 0.04 0.02 0.03 0.02 -0.06 -0.08 0.09 0.02 0.02 3 6 -0.03 0.05 -0.02 -0.03 0.05 0.08 -0.01 0.04 -0.04 4 6 -0.07 0.04 -0.05 -0.00 0.01 0.02 -0.10 0.05 -0.08 5 6 0.04 -0.02 -0.02 0.03 -0.05 -0.08 0.02 0.00 0.02 6 6 -0.02 -0.06 0.03 0.01 -0.00 -0.01 -0.02 -0.08 0.04 7 6 -0.01 -0.01 0.02 -0.03 0.06 0.08 -0.01 -0.02 0.00 8 1 0.03 -0.09 -0.08 0.15 -0.28 -0.42 -0.04 -0.02 0.05 9 1 -0.10 -0.01 0.08 0.00 0.01 0.01 -0.07 -0.07 0.03 10 1 -0.02 0.08 0.18 -0.17 0.32 0.48 0.05 -0.09 0.01 11 1 -0.16 -0.02 -0.03 0.05 -0.09 -0.13 -0.20 -0.02 -0.04 12 1 0.02 -0.04 -0.18 0.15 -0.28 -0.40 -0.01 0.08 0.01 13 8 -0.03 0.02 -0.02 0.01 0.00 -0.00 -0.04 0.02 -0.04 14 1 -0.01 -0.02 0.18 0.01 -0.00 0.05 0.02 -0.05 0.29 15 8 0.15 -0.01 -0.03 -0.02 0.01 -0.00 -0.16 -0.00 -0.00 16 6 -0.08 -0.13 -0.05 -0.01 0.02 0.01 0.02 0.06 0.02 17 6 -0.16 0.09 0.05 0.03 -0.01 -0.01 0.13 -0.03 -0.02 18 1 -0.23 0.64 0.27 0.04 -0.11 -0.05 0.18 -0.53 -0.23 19 1 0.16 0.00 0.03 -0.03 -0.00 -0.01 -0.19 0.04 -0.02 20 1 0.15 0.04 -0.04 -0.03 -0.00 0.01 -0.19 0.04 0.07 21 1 0.09 -0.18 -0.08 -0.03 0.03 0.01 -0.25 0.14 0.07 22 1 0.07 -0.17 -0.07 -0.03 0.03 0.01 -0.24 0.14 0.07 23 8 -0.05 0.01 -0.00 0.01 -0.01 -0.01 -0.06 0.04 -0.03 28 29 30 A A A Frequencies -- 991.7598 1003.2159 1016.9551 Red. masses -- 1.3664 1.2948 6.0590 Frc consts -- 0.7918 0.7678 3.6919 IR Inten -- 0.0812 0.4289 0.8234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.00 0.00 2 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 3 6 0.03 -0.05 -0.07 -0.02 0.03 0.06 -0.13 -0.32 0.15 4 6 -0.02 0.03 0.05 0.03 -0.05 -0.07 -0.00 -0.01 0.02 5 6 -0.01 0.01 0.02 -0.02 0.05 0.07 0.39 0.13 0.05 6 6 0.03 -0.05 -0.08 0.02 -0.03 -0.05 -0.02 0.02 -0.01 7 6 -0.03 0.05 0.08 -0.01 0.02 0.02 -0.25 0.18 -0.22 8 1 0.15 -0.29 -0.42 0.06 -0.12 -0.19 -0.29 0.18 -0.19 9 1 -0.16 0.30 0.44 -0.11 0.22 0.33 -0.08 0.02 -0.08 10 1 0.04 -0.07 -0.11 0.15 -0.26 -0.39 0.40 0.15 0.08 11 1 0.09 -0.18 -0.26 -0.16 0.30 0.45 -0.03 -0.10 -0.01 12 1 -0.15 0.27 0.40 0.13 -0.24 -0.34 -0.23 -0.28 0.18 13 8 -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 0.01 0.01 -0.01 0.06 15 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 16 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 18 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 21 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 22 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 31 32 33 A A A Frequencies -- 1043.0016 1057.8628 1082.1977 Red. masses -- 2.1265 3.9843 1.5825 Frc consts -- 1.3630 2.6270 1.0920 IR Inten -- 9.9147 176.2274 11.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.01 -0.02 0.06 -0.01 -0.01 -0.00 2 6 -0.01 -0.00 -0.00 -0.03 -0.04 -0.03 -0.03 -0.05 0.02 3 6 -0.05 0.08 -0.07 0.02 0.02 0.01 0.08 0.06 -0.01 4 6 0.06 -0.13 0.11 0.01 -0.01 0.00 -0.05 0.00 -0.02 5 6 0.09 0.03 0.01 -0.02 -0.02 0.00 0.02 -0.07 0.05 6 6 -0.01 0.15 -0.10 0.02 0.03 -0.01 0.05 0.09 -0.04 7 6 0.00 -0.10 0.06 -0.01 0.00 0.00 -0.10 0.00 -0.04 8 1 -0.24 -0.31 0.13 0.00 -0.02 -0.04 -0.36 -0.22 0.03 9 1 -0.35 0.19 -0.26 0.08 0.02 0.02 0.23 0.07 0.03 10 1 0.10 0.04 0.01 -0.01 -0.06 0.04 0.10 -0.39 0.30 11 1 -0.18 -0.35 0.18 0.00 -0.00 0.01 -0.26 -0.18 0.03 12 1 -0.46 0.12 -0.26 0.17 -0.04 0.02 0.55 0.01 0.20 13 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 14 1 0.00 -0.01 0.05 0.00 -0.00 -0.04 -0.00 0.00 -0.01 15 8 -0.01 0.00 -0.00 -0.23 -0.03 0.01 0.02 -0.00 -0.00 16 6 0.00 -0.00 -0.00 0.33 -0.17 -0.09 -0.02 0.02 0.01 17 6 0.00 0.00 0.00 -0.06 0.19 0.08 -0.00 -0.02 -0.01 18 1 0.01 -0.02 -0.01 -0.06 0.14 0.06 -0.00 0.01 0.00 19 1 -0.01 0.01 0.00 -0.17 0.27 0.15 0.02 -0.03 -0.01 20 1 -0.02 0.01 0.01 -0.16 0.28 0.10 0.02 -0.03 -0.01 21 1 -0.01 0.00 0.00 0.37 -0.25 -0.15 -0.02 0.02 0.01 22 1 -0.02 -0.00 0.00 0.38 -0.26 -0.12 -0.02 0.02 0.01 23 8 -0.01 0.01 -0.00 0.01 0.03 -0.03 0.01 0.02 -0.01 34 35 36 A A A Frequencies -- 1127.1884 1149.4894 1168.1331 Red. masses -- 2.3470 1.6447 1.7558 Frc consts -- 1.7569 1.2804 1.4116 IR Inten -- 49.6965 116.9843 52.3263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.06 0.05 0.03 -0.09 -0.07 0.07 -0.08 2 6 0.04 0.00 -0.01 -0.09 -0.03 -0.01 0.15 0.05 0.02 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.01 4 6 -0.01 0.00 -0.00 0.03 -0.02 0.02 -0.02 0.07 -0.05 5 6 0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.03 -0.04 0.03 6 6 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.04 0.02 7 6 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.03 -0.02 0.00 8 1 -0.00 -0.03 -0.01 0.12 0.12 -0.03 -0.32 -0.29 0.08 9 1 -0.04 -0.01 -0.01 0.03 0.03 -0.01 -0.09 -0.03 -0.01 10 1 0.00 0.01 -0.01 -0.03 0.04 -0.04 0.12 -0.42 0.32 11 1 -0.01 -0.00 -0.01 0.02 -0.03 0.03 0.23 0.31 -0.12 12 1 -0.06 -0.00 -0.04 0.16 -0.02 0.08 -0.42 0.08 -0.21 13 8 -0.01 -0.01 0.01 0.02 0.07 -0.06 0.01 0.01 -0.02 14 1 -0.01 0.01 -0.11 0.07 -0.10 0.91 0.01 -0.02 0.17 15 8 -0.08 -0.08 -0.03 -0.03 -0.01 0.00 -0.03 0.00 0.01 16 6 0.13 0.19 0.07 0.03 0.03 0.01 0.03 0.01 -0.01 17 6 -0.11 -0.13 -0.04 -0.02 -0.02 -0.01 -0.01 0.00 0.00 18 1 -0.17 0.45 0.19 -0.03 0.08 0.03 -0.01 0.02 0.00 19 1 0.43 -0.26 -0.05 0.08 -0.04 -0.00 0.01 0.00 0.00 20 1 0.42 -0.20 -0.19 0.07 -0.03 -0.03 0.01 0.01 -0.00 21 1 0.11 0.16 0.04 0.05 0.03 0.01 0.11 -0.02 -0.01 22 1 0.14 0.15 0.06 0.00 0.03 0.02 0.04 -0.02 -0.00 23 8 0.01 0.06 -0.04 -0.02 -0.08 0.07 -0.01 -0.07 0.05 37 38 39 A A A Frequencies -- 1171.7161 1178.4873 1186.8669 Red. masses -- 1.4277 1.5378 1.3908 Frc consts -- 1.1549 1.2584 1.1543 IR Inten -- 30.9708 3.4357 24.3754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 -0.00 0.01 -0.00 0.04 -0.03 0.03 2 6 0.11 0.05 0.00 0.01 0.00 0.00 -0.09 -0.05 -0.00 3 6 0.02 -0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 4 6 -0.07 -0.02 -0.01 -0.01 -0.00 -0.00 0.06 0.02 0.00 5 6 0.01 0.06 -0.04 0.00 -0.00 0.00 -0.01 0.01 -0.01 6 6 0.03 -0.04 0.03 -0.00 -0.00 -0.00 0.08 0.02 0.02 7 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.05 -0.03 0.00 8 1 -0.27 -0.26 0.08 0.00 0.00 0.00 -0.28 -0.23 0.06 9 1 0.34 -0.08 0.17 -0.04 0.00 -0.01 0.65 -0.05 0.26 10 1 -0.10 0.48 -0.36 0.00 -0.01 0.01 -0.04 0.12 -0.09 11 1 -0.41 -0.34 0.08 -0.02 -0.02 0.00 0.32 0.26 -0.06 12 1 0.04 -0.00 0.01 0.01 0.00 0.00 -0.32 0.04 -0.14 13 8 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.03 0.00 0.00 0.01 0.01 -0.00 0.05 15 8 -0.02 0.00 0.01 -0.01 0.02 -0.05 0.01 -0.00 -0.01 16 6 0.01 0.00 -0.00 0.01 -0.06 0.16 -0.01 -0.00 0.01 17 6 -0.00 0.00 0.00 -0.01 0.04 -0.10 0.00 -0.00 -0.01 18 1 -0.00 0.01 0.00 0.02 -0.08 0.20 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 -0.08 0.28 0.22 -0.00 0.01 0.01 20 1 0.00 0.01 -0.00 0.10 -0.35 -0.04 0.01 -0.02 -0.00 21 1 0.06 -0.01 -0.00 -0.45 -0.23 -0.23 -0.07 -0.00 -0.01 22 1 0.03 -0.01 -0.00 0.44 0.36 -0.08 -0.00 0.03 0.00 23 8 -0.01 -0.05 0.03 -0.00 -0.01 0.00 0.00 0.03 -0.02 40 41 42 A A A Frequencies -- 1278.0457 1318.7752 1337.1363 Red. masses -- 1.1174 3.6816 1.7115 Frc consts -- 1.0753 3.7725 1.8030 IR Inten -- 0.8948 11.1882 5.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.07 0.03 0.02 -0.02 -0.01 -0.00 2 6 -0.00 -0.00 0.00 -0.09 0.24 -0.20 -0.00 -0.04 0.02 3 6 -0.00 0.00 -0.00 0.09 -0.04 0.06 0.15 0.01 0.05 4 6 0.00 0.00 0.00 -0.10 -0.14 0.06 -0.05 -0.02 -0.00 5 6 0.00 -0.00 0.00 -0.02 0.11 -0.08 -0.03 0.09 -0.07 6 6 -0.00 0.00 -0.00 0.17 -0.03 0.08 0.05 0.01 0.01 7 6 0.00 0.00 -0.00 -0.09 -0.12 0.05 -0.11 -0.07 0.00 8 1 0.01 0.01 -0.00 -0.20 -0.22 0.08 0.42 0.44 -0.14 9 1 0.00 0.00 0.00 -0.38 0.04 -0.16 0.21 -0.00 0.08 10 1 -0.00 0.00 -0.00 0.03 -0.08 0.07 0.06 -0.25 0.19 11 1 0.00 -0.00 0.00 0.43 0.34 -0.07 -0.24 -0.19 0.04 12 1 0.00 -0.00 0.00 0.34 -0.08 0.17 -0.48 0.09 -0.23 13 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.02 0.01 0.01 -0.12 0.00 -0.00 0.04 15 8 0.00 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.03 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.01 -0.05 0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.07 0.20 0.14 0.01 -0.00 0.00 -0.00 0.00 0.00 20 1 0.07 -0.24 -0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.00 21 1 0.62 -0.27 -0.14 0.00 0.01 0.00 -0.00 -0.00 0.00 22 1 -0.54 0.24 0.15 -0.03 0.02 0.01 -0.02 0.00 0.00 23 8 0.00 0.01 -0.00 -0.03 -0.03 0.01 0.00 0.01 -0.00 43 44 45 A A A Frequencies -- 1382.8725 1395.3659 1403.0365 Red. masses -- 1.3365 2.7605 1.4128 Frc consts -- 1.5059 3.1667 1.6386 IR Inten -- 26.2816 494.8692 61.3473 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.01 0.17 0.27 -0.05 0.05 0.06 -0.01 2 6 -0.02 -0.01 0.00 -0.05 -0.04 0.00 -0.01 -0.01 -0.00 3 6 -0.01 0.00 -0.00 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 4 6 0.01 0.00 0.00 0.05 0.02 0.00 0.01 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.01 -0.01 -0.03 0.02 -0.02 -0.01 0.01 -0.01 7 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.01 0.00 8 1 0.04 0.03 -0.01 0.11 0.09 -0.02 0.03 0.03 -0.01 9 1 0.04 0.00 0.01 0.20 -0.01 0.07 0.05 -0.00 0.02 10 1 0.00 -0.01 0.01 0.02 -0.09 0.07 0.01 -0.02 0.02 11 1 -0.00 -0.01 0.01 -0.05 -0.07 0.03 -0.01 -0.02 0.01 12 1 0.01 -0.00 0.00 0.03 -0.01 0.01 0.01 -0.00 0.00 13 8 -0.01 -0.01 0.01 -0.03 -0.05 0.02 -0.01 -0.01 0.01 14 1 -0.02 0.02 -0.12 -0.05 0.06 -0.65 -0.01 0.02 -0.14 15 8 -0.03 -0.03 -0.01 -0.03 -0.00 0.01 -0.02 -0.02 -0.00 16 6 -0.10 0.07 0.03 0.08 -0.03 -0.02 -0.04 0.05 0.02 17 6 0.01 0.06 0.03 -0.05 0.02 0.01 0.08 -0.11 -0.05 18 1 0.06 -0.30 -0.14 -0.03 -0.10 -0.04 -0.02 0.52 0.21 19 1 0.08 -0.14 -0.21 0.18 -0.06 -0.02 -0.35 0.23 0.27 20 1 0.10 -0.21 0.05 0.19 -0.05 -0.05 -0.39 0.35 0.01 21 1 0.50 -0.19 -0.12 -0.26 0.16 0.11 0.19 -0.05 -0.05 22 1 0.58 -0.24 -0.13 -0.31 0.19 0.07 0.23 -0.08 -0.04 23 8 -0.01 -0.02 0.01 -0.05 -0.13 0.05 -0.01 -0.03 0.01 46 47 48 A A A Frequencies -- 1473.7795 1475.9490 1486.8947 Red. masses -- 1.0410 2.1265 1.0449 Frc consts -- 1.3322 2.7293 1.3611 IR Inten -- 7.2944 39.3869 3.6506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.05 -0.02 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.02 -0.12 0.08 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.07 0.07 -0.02 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.02 -0.11 0.08 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.13 0.05 0.02 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.08 0.03 -0.05 0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 0.02 0.14 -0.08 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 -0.38 0.12 -0.22 0.01 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.13 0.52 -0.39 0.00 -0.01 0.01 11 1 0.00 0.00 -0.00 0.24 0.32 -0.13 -0.00 -0.01 0.00 12 1 -0.00 0.00 -0.00 -0.11 0.10 -0.11 0.00 -0.00 0.00 13 8 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.01 0.01 -0.08 -0.00 -0.00 0.01 15 8 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 16 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 17 6 -0.00 0.02 -0.05 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 18 1 0.05 -0.24 0.67 -0.00 -0.01 -0.01 0.02 -0.33 -0.07 19 1 0.46 -0.12 -0.06 0.02 0.02 0.03 0.37 0.23 0.47 20 1 -0.49 0.02 0.13 0.02 0.04 -0.02 0.24 0.52 -0.21 21 1 0.01 0.04 0.03 0.00 0.01 0.01 -0.03 -0.13 -0.18 22 1 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.01 -0.22 0.05 23 8 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 1518.6885 1522.6461 1615.5094 Red. masses -- 2.1884 1.0918 5.6693 Frc consts -- 2.9739 1.4914 8.7176 IR Inten -- 5.9399 2.9194 2.4565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.04 -0.02 2 6 0.13 0.04 0.02 0.00 0.00 0.00 0.06 -0.24 0.18 3 6 -0.09 0.06 -0.07 -0.00 0.00 -0.00 -0.12 0.12 -0.13 4 6 -0.08 -0.11 0.05 -0.00 -0.00 0.00 -0.04 -0.20 0.12 5 6 0.10 0.02 0.02 0.00 0.00 -0.00 -0.06 0.29 -0.21 6 6 -0.12 0.05 -0.08 -0.00 -0.00 -0.00 0.08 -0.14 0.12 7 6 -0.06 -0.11 0.05 0.00 -0.00 0.00 0.07 0.19 -0.10 8 1 0.38 0.29 -0.06 0.01 0.01 0.00 -0.28 -0.14 -0.01 9 1 0.46 -0.01 0.17 0.01 -0.00 0.01 -0.19 -0.12 0.02 10 1 0.11 0.07 -0.01 0.01 -0.00 0.00 0.12 -0.40 0.31 11 1 0.38 0.31 -0.07 0.01 0.01 -0.00 0.27 0.07 0.05 12 1 0.37 0.01 0.13 0.01 -0.00 0.01 0.26 0.08 0.04 13 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 14 1 -0.00 -0.00 0.02 0.00 -0.00 0.02 -0.01 0.00 -0.05 15 8 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 0.00 -0.04 -0.07 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 0.00 -0.10 -0.03 -0.00 0.01 0.00 19 1 -0.01 -0.00 -0.01 0.10 0.08 0.15 -0.00 -0.00 -0.00 20 1 -0.00 -0.01 0.00 0.07 0.17 -0.07 -0.00 -0.00 0.00 21 1 -0.02 -0.02 -0.03 0.31 0.28 0.54 -0.01 0.00 -0.01 22 1 -0.02 -0.03 0.01 0.25 0.57 -0.24 -0.00 -0.00 0.00 23 8 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 52 53 54 A A A Frequencies -- 1632.0935 2981.5239 3018.4408 Red. masses -- 5.5889 1.0627 1.0596 Frc consts -- 8.7713 5.5661 5.6878 IR Inten -- 1.5302 107.9471 47.3072 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.21 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.30 0.02 0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.24 -0.14 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.14 0.03 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.28 -0.02 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.26 0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.22 -0.31 0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.32 -0.10 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.14 0.06 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.19 0.26 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.31 0.11 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.04 -0.05 -0.00 -0.03 0.04 17 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 -0.03 -0.02 18 1 -0.00 0.00 0.00 -0.06 -0.01 0.00 -0.46 -0.07 0.00 19 1 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.07 0.27 -0.20 20 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.17 0.10 0.49 21 1 -0.00 -0.00 -0.01 0.07 0.27 -0.22 0.11 0.46 -0.33 22 1 -0.00 -0.00 0.00 0.29 0.17 0.87 -0.07 -0.05 -0.20 23 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 3018.6743 3079.0760 3081.2695 Red. masses -- 1.0695 1.1011 1.1030 Frc consts -- 5.7418 6.1507 6.1698 IR Inten -- 54.3194 66.2635 80.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 8 -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 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.04 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 17 6 -0.01 0.03 0.00 -0.08 -0.03 -0.03 -0.01 -0.04 0.08 18 1 0.34 0.06 -0.01 0.79 0.11 -0.02 0.16 0.01 0.01 19 1 -0.10 -0.38 0.29 0.03 0.20 -0.16 0.15 0.61 -0.43 20 1 -0.09 -0.05 -0.28 0.15 0.10 0.50 -0.19 -0.13 -0.54 21 1 0.13 0.56 -0.40 0.01 0.03 -0.02 0.03 0.13 -0.09 22 1 -0.07 -0.06 -0.21 0.02 0.01 0.06 -0.03 -0.02 -0.09 23 8 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 -- 3151.1663 3158.6434 3173.9701 Red. masses -- 1.0853 1.0889 1.0930 Frc consts -- 6.3494 6.4010 6.4877 IR Inten -- 1.0869 26.9012 42.4116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 4 6 0.03 -0.02 0.03 0.04 -0.03 0.03 -0.02 0.02 -0.02 5 6 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 -0.07 -0.02 -0.01 6 6 0.01 0.04 -0.02 -0.02 -0.05 0.03 -0.00 -0.02 0.01 7 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.02 8 1 -0.10 0.08 -0.09 0.13 -0.11 0.12 0.23 -0.19 0.21 9 1 -0.17 -0.48 0.26 0.20 0.56 -0.31 0.08 0.22 -0.12 10 1 0.52 0.18 0.07 0.02 0.00 0.01 0.74 0.25 0.09 11 1 -0.36 0.29 -0.32 -0.43 0.36 -0.39 0.22 -0.18 0.20 12 1 -0.04 -0.11 0.06 -0.05 -0.14 0.07 0.07 0.19 -0.10 13 8 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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 3184.0806 3187.9694 3798.4813 Red. masses -- 1.0923 1.0921 1.0656 Frc consts -- 6.5245 6.5394 9.0584 IR Inten -- 31.2685 11.2551 51.1722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.01 0.02 -0.01 -0.02 -0.06 0.03 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.00 5 6 0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.00 6 6 0.01 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 7 6 -0.05 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.00 -0.00 8 1 0.55 -0.44 0.49 0.14 -0.12 0.13 0.00 -0.00 0.00 9 1 -0.10 -0.29 0.16 -0.04 -0.13 0.07 0.00 0.00 -0.00 10 1 -0.17 -0.06 -0.02 -0.17 -0.06 -0.02 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.19 0.15 -0.17 0.00 -0.00 0.00 12 1 -0.10 -0.27 0.14 0.28 0.75 -0.40 0.00 0.00 -0.00 13 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.01 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.44 0.89 0.13 15 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 167.07082 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 995.481098 3254.686670 3539.092463 X 0.999901 -0.013625 -0.003478 Y 0.013582 0.999837 -0.011914 Z 0.003639 0.011865 0.999923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08701 0.02661 0.02447 Rotational constants (GHZ): 1.81293 0.55451 0.50994 Zero-point vibrational energy 479719.8 (Joules/Mol) 114.65578 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.98 104.98 120.90 150.04 257.38 (Kelvin) 295.52 342.76 372.54 438.16 475.53 493.27 563.62 601.46 722.33 775.53 817.90 913.06 973.71 1028.82 1038.42 1066.68 1167.52 1180.56 1241.40 1286.83 1358.47 1367.09 1426.92 1443.40 1463.17 1500.65 1522.03 1557.04 1621.77 1653.86 1680.68 1685.84 1695.58 1707.64 1838.82 1897.42 1923.84 1989.65 2007.62 2018.66 2120.44 2123.56 2139.31 2185.05 2190.75 2324.36 2348.22 4289.75 4342.86 4343.20 4430.10 4433.26 4533.83 4544.58 4566.64 4581.18 4586.78 5465.17 Zero-point correction= 0.182716 (Hartree/Particle) Thermal correction to Energy= 0.194512 Thermal correction to Enthalpy= 0.195456 Thermal correction to Gibbs Free Energy= 0.144392 Sum of electronic and zero-point Energies= -575.380793 Sum of electronic and thermal Energies= -575.368997 Sum of electronic and thermal Enthalpies= -575.368053 Sum of electronic and thermal Free Energies= -575.419117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.058 44.385 107.474 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.248 Rotational 0.889 2.981 30.817 Vibrational 120.280 38.423 35.408 Vibration 1 0.594 1.981 5.314 Vibration 2 0.599 1.967 4.072 Vibration 3 0.601 1.960 3.794 Vibration 4 0.605 1.946 3.373 Vibration 5 0.629 1.868 2.340 Vibration 6 0.640 1.832 2.084 Vibration 7 0.656 1.782 1.816 Vibration 8 0.668 1.748 1.669 Vibration 9 0.695 1.665 1.392 Vibration 10 0.713 1.615 1.258 Vibration 11 0.722 1.590 1.199 Vibration 12 0.759 1.488 0.994 Vibration 13 0.781 1.431 0.899 Vibration 14 0.857 1.245 0.653 Vibration 15 0.894 1.164 0.567 Vibration 16 0.924 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.384205D-66 -66.415437 -152.927195 Total V=0 0.424460D+18 17.627837 40.589594 Vib (Bot) 0.373418D-80 -80.427804 -185.191864 Vib (Bot) 1 0.531857D+01 0.725795 1.671205 Vib (Bot) 2 0.282547D+01 0.451090 1.038673 Vib (Bot) 3 0.244922D+01 0.389028 0.895771 Vib (Bot) 4 0.196638D+01 0.293667 0.676193 Vib (Bot) 5 0.112319D+01 0.050455 0.116177 Vib (Bot) 6 0.968764D+00 -0.013782 -0.031734 Vib (Bot) 7 0.823729D+00 -0.084216 -0.193914 Vib (Bot) 8 0.750537D+00 -0.124628 -0.286966 Vib (Bot) 9 0.622867D+00 -0.205605 -0.473423 Vib (Bot) 10 0.565156D+00 -0.247832 -0.570654 Vib (Bot) 11 0.540639D+00 -0.267093 -0.615003 Vib (Bot) 12 0.457721D+00 -0.339399 -0.781495 Vib (Bot) 13 0.420665D+00 -0.376063 -0.865918 Vib (Bot) 14 0.326775D+00 -0.485751 -1.118483 Vib (Bot) 15 0.294205D+00 -0.531350 -1.223478 Vib (Bot) 16 0.271148D+00 -0.566794 -1.305091 Vib (V=0) 0.412543D+04 3.615469 8.324926 Vib (V=0) 1 0.584203D+01 0.766563 1.765077 Vib (V=0) 2 0.336937D+01 0.527548 1.214724 Vib (V=0) 3 0.299974D+01 0.477083 1.098525 Vib (V=0) 4 0.252895D+01 0.402940 0.927805 Vib (V=0) 5 0.172946D+01 0.237910 0.547808 Vib (V=0) 6 0.159019D+01 0.201448 0.463850 Vib (V=0) 7 0.146360D+01 0.165423 0.380901 Vib (V=0) 8 0.140183D+01 0.146697 0.337782 Vib (V=0) 9 0.129873D+01 0.113518 0.261384 Vib (V=0) 10 0.125459D+01 0.098501 0.226806 Vib (V=0) 11 0.123640D+01 0.092160 0.212207 Vib (V=0) 12 0.117787D+01 0.071098 0.163708 Vib (V=0) 13 0.115342D+01 0.061988 0.142732 Vib (V=0) 14 0.109731D+01 0.040330 0.092864 Vib (V=0) 15 0.108014D+01 0.033478 0.077086 Vib (V=0) 16 0.106879D+01 0.028892 0.066526 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848799D+08 7.928805 18.256748 Rotational 0.121217D+07 6.083563 14.007921 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047956 0.000053082 -0.000000010 2 6 0.000002154 -0.000008132 0.000002121 3 6 -0.000003878 0.000013588 0.000000893 4 6 -0.000015017 0.000010457 0.000014569 5 6 0.000001049 0.000001712 0.000002031 6 6 -0.000005207 -0.000001103 -0.000013307 7 6 -0.000007164 -0.000002493 0.000014981 8 1 0.000000843 -0.000008948 -0.000010878 9 1 -0.000010649 -0.000008814 -0.000006005 10 1 -0.000011870 0.000004829 0.000002215 11 1 -0.000003332 0.000015795 0.000007153 12 1 0.000000729 0.000010643 0.000006914 13 8 -0.000014756 -0.000034109 -0.000002135 14 1 0.000026418 0.000001439 -0.000004780 15 8 0.000002942 -0.000013237 0.000014106 16 6 0.000011116 0.000004157 -0.000023304 17 6 -0.000003870 -0.000011415 -0.000003780 18 1 -0.000002988 -0.000005294 -0.000007254 19 1 -0.000005006 -0.000012362 -0.000007044 20 1 -0.000008559 -0.000003978 -0.000001810 21 1 0.000000941 0.000001145 0.000006229 22 1 0.000007521 -0.000007605 -0.000002644 23 8 -0.000009372 0.000000640 0.000011740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053082 RMS 0.000012987 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035548 RMS 0.000005096 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00178 0.00247 0.00284 0.00442 0.01030 Eigenvalues --- 0.01608 0.01727 0.01792 0.02057 0.02377 Eigenvalues --- 0.02457 0.02596 0.02852 0.02954 0.04350 Eigenvalues --- 0.04443 0.04653 0.06040 0.06180 0.09342 Eigenvalues --- 0.09940 0.10393 0.10901 0.11425 0.11706 Eigenvalues --- 0.12037 0.12271 0.12333 0.12506 0.13198 Eigenvalues --- 0.16091 0.16921 0.17919 0.18766 0.19158 Eigenvalues --- 0.19514 0.19645 0.21032 0.22169 0.23588 Eigenvalues --- 0.25152 0.27374 0.28011 0.28846 0.29347 Eigenvalues --- 0.31492 0.32946 0.33131 0.33853 0.33983 Eigenvalues --- 0.35099 0.35243 0.35530 0.35822 0.36165 Eigenvalues --- 0.37895 0.40172 0.40498 0.45396 0.45533 Eigenvalues --- 0.49768 0.51927 0.54106 Angle between quadratic step and forces= 64.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049868 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91788 0.00000 0.00000 -0.00000 -0.00000 2.91788 R2 2.81862 0.00004 0.00000 0.00043 0.00043 2.81905 R3 2.80861 -0.00001 0.00000 -0.00023 -0.00023 2.80839 R4 2.43926 -0.00002 0.00000 -0.00007 -0.00007 2.43919 R5 2.62997 -0.00001 0.00000 -0.00002 -0.00002 2.62996 R6 2.64150 0.00000 0.00000 0.00002 0.00002 2.64152 R7 2.63552 0.00000 0.00000 0.00002 0.00002 2.63553 R8 2.04626 0.00000 0.00000 0.00001 0.00001 2.04626 R9 2.62945 -0.00001 0.00000 -0.00002 -0.00002 2.62943 R10 2.04949 0.00000 0.00000 0.00001 0.00001 2.04950 R11 2.63557 0.00001 0.00000 0.00002 0.00002 2.63560 R12 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R13 2.62972 -0.00001 0.00000 -0.00003 -0.00003 2.62969 R14 2.04945 0.00000 0.00000 0.00001 0.00001 2.04945 R15 2.04641 0.00000 0.00000 0.00000 0.00000 2.04641 R16 1.82441 0.00001 0.00000 0.00002 0.00002 1.82442 R17 2.68192 0.00002 0.00000 0.00008 0.00008 2.68200 R18 2.87150 0.00000 0.00000 -0.00001 -0.00001 2.87149 R19 2.06933 -0.00001 0.00000 -0.00003 -0.00003 2.06930 R20 2.07408 0.00000 0.00000 -0.00001 -0.00001 2.07407 R21 2.06626 0.00000 0.00000 0.00001 0.00001 2.06627 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 A1 1.83839 -0.00000 0.00000 -0.00014 -0.00014 1.83825 A2 1.78449 0.00000 0.00000 0.00010 0.00010 1.78460 A3 2.04124 0.00000 0.00000 0.00005 0.00005 2.04130 A4 1.82680 0.00000 0.00000 -0.00000 -0.00000 1.82679 A5 1.94383 -0.00001 0.00000 -0.00011 -0.00011 1.94371 A6 2.00718 0.00000 0.00000 0.00009 0.00009 2.00728 A7 2.08553 -0.00000 0.00000 -0.00002 -0.00002 2.08551 A8 2.12978 0.00000 0.00000 0.00002 0.00002 2.12980 A9 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 A10 2.11204 0.00000 0.00000 0.00000 0.00000 2.11205 A11 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06155 A12 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A13 2.09634 -0.00000 0.00000 0.00000 0.00000 2.09634 A14 2.09230 -0.00000 0.00000 -0.00003 -0.00003 2.09227 A15 2.09454 0.00000 0.00000 0.00003 0.00003 2.09457 A16 2.08316 -0.00000 0.00000 -0.00001 -0.00001 2.08315 A17 2.10089 0.00000 0.00000 0.00001 0.00001 2.10090 A18 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A19 2.09801 0.00000 0.00000 0.00001 0.00001 2.09802 A20 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A21 2.09207 -0.00000 0.00000 -0.00001 -0.00001 2.09206 A22 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A23 2.08478 -0.00000 0.00000 -0.00004 -0.00004 2.08474 A24 2.08945 0.00001 0.00000 0.00005 0.00005 2.08949 A25 1.77679 -0.00001 0.00000 -0.00016 -0.00016 1.77663 A26 1.99922 0.00001 0.00000 0.00003 0.00003 1.99925 A27 1.89727 -0.00001 0.00000 -0.00006 -0.00006 1.89721 A28 1.92216 -0.00000 0.00000 -0.00002 -0.00002 1.92213 A29 1.92134 0.00000 0.00000 -0.00004 -0.00004 1.92131 A30 1.92702 0.00000 0.00000 0.00006 0.00006 1.92708 A31 1.92136 0.00000 0.00000 0.00002 0.00002 1.92138 A32 1.87482 0.00000 0.00000 0.00004 0.00004 1.87486 A33 1.92523 0.00000 0.00000 0.00004 0.00004 1.92527 A34 1.93932 -0.00000 0.00000 -0.00001 -0.00001 1.93931 A35 1.93638 -0.00000 0.00000 -0.00001 -0.00001 1.93636 A36 1.88686 -0.00000 0.00000 -0.00000 -0.00000 1.88686 A37 1.88651 -0.00000 0.00000 -0.00000 -0.00000 1.88651 A38 1.88783 0.00000 0.00000 -0.00001 -0.00001 1.88782 D1 2.23067 -0.00000 0.00000 -0.00057 -0.00057 2.23011 D2 -0.90399 -0.00001 0.00000 -0.00063 -0.00063 -0.90462 D3 -2.14735 -0.00000 0.00000 -0.00058 -0.00058 -2.14793 D4 1.00117 -0.00000 0.00000 -0.00064 -0.00064 1.00052 D5 0.06142 0.00001 0.00000 -0.00034 -0.00034 0.06108 D6 -3.07324 0.00000 0.00000 -0.00041 -0.00041 -3.07365 D7 -2.36512 0.00000 0.00000 -0.00008 -0.00008 -2.36520 D8 2.04355 -0.00000 0.00000 -0.00014 -0.00014 2.04342 D9 -0.13571 -0.00000 0.00000 -0.00018 -0.00018 -0.13589 D10 3.08601 0.00000 0.00000 -0.00004 -0.00004 3.08597 D11 -1.28320 0.00000 0.00000 -0.00016 -0.00016 -1.28336 D12 0.85535 -0.00000 0.00000 -0.00025 -0.00025 0.85511 D13 -3.13485 -0.00000 0.00000 -0.00005 -0.00005 -3.13490 D14 0.00550 -0.00000 0.00000 -0.00008 -0.00008 0.00542 D15 0.00007 -0.00000 0.00000 0.00001 0.00001 0.00007 D16 3.14041 -0.00000 0.00000 -0.00001 -0.00001 3.14040 D17 3.13426 0.00000 0.00000 0.00006 0.00006 3.13432 D18 -0.00595 0.00000 0.00000 0.00005 0.00005 -0.00590 D19 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D20 -3.14069 -0.00000 0.00000 -0.00001 -0.00001 -3.14070 D21 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D22 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14130 D23 -3.14010 0.00000 0.00000 0.00002 0.00002 -3.14008 D24 0.00157 0.00000 0.00000 0.00004 0.00004 0.00160 D25 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D26 3.14091 0.00000 0.00000 0.00002 0.00002 3.14093 D27 3.14143 -0.00000 0.00000 -0.00002 -0.00002 3.14141 D28 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D29 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D30 3.14057 -0.00000 0.00000 -0.00001 -0.00001 3.14056 D31 -3.14131 -0.00000 0.00000 -0.00002 -0.00002 -3.14133 D32 -0.00043 -0.00000 0.00000 -0.00004 -0.00004 -0.00047 D33 0.00059 -0.00000 0.00000 0.00001 0.00001 0.00060 D34 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 D35 -3.14028 0.00000 0.00000 0.00002 0.00002 -3.14027 D36 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D37 -3.10993 -0.00000 0.00000 -0.00027 -0.00027 -3.11020 D38 -0.99665 -0.00000 0.00000 -0.00025 -0.00025 -0.99689 D39 1.06744 0.00000 0.00000 -0.00024 -0.00024 1.06720 D40 -3.13856 0.00000 0.00000 0.00002 0.00002 -3.13854 D41 -1.04626 0.00000 0.00000 0.00003 0.00003 -1.04623 D42 1.05467 -0.00000 0.00000 -0.00000 -0.00000 1.05467 D43 1.03434 0.00000 0.00000 0.00005 0.00005 1.03438 D44 3.12663 0.00000 0.00000 0.00006 0.00006 3.12670 D45 -1.05562 0.00000 0.00000 0.00003 0.00003 -1.05559 D46 -1.03275 -0.00000 0.00000 -0.00005 -0.00005 -1.03280 D47 1.05955 -0.00000 0.00000 -0.00004 -0.00004 1.05951 D48 -3.12270 -0.00000 0.00000 -0.00007 -0.00007 -3.12277 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001881 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.775016D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5441 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4918 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4861 -DE/DX = 0.0 ! ! R4 R(1,23) 1.2908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3917 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3978 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3947 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R12 R(5,10) 1.084 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3916 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0829 -DE/DX = 0.0 ! ! R16 R(13,14) 0.9654 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4193 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5195 -DE/DX = 0.0 ! ! R19 R(16,21) 1.095 -DE/DX = 0.0 ! ! R20 R(16,22) 1.0976 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0934 -DE/DX = 0.0 ! ! R22 R(17,19) 1.093 -DE/DX = 0.0 ! ! R23 R(17,20) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,13) 105.3238 -DE/DX = 0.0 ! ! A2 A(2,1,15) 102.2498 -DE/DX = 0.0 ! ! A3 A(2,1,23) 116.9578 -DE/DX = 0.0 ! ! A4 A(13,1,15) 104.6675 -DE/DX = 0.0 ! ! A5 A(13,1,23) 111.3667 -DE/DX = 0.0 ! ! A6 A(15,1,23) 115.0085 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4909 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.0288 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.4792 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0113 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.1184 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.8703 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1116 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8783 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0102 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.356 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.373 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.271 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2077 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.926 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8663 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.8343 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4466 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.7191 -DE/DX = 0.0 ! ! A25 A(1,13,14) 101.7933 -DE/DX = 0.0 ! ! A26 A(1,15,16) 114.5483 -DE/DX = 0.0 ! ! A27 A(15,16,17) 108.7023 -DE/DX = 0.0 ! ! A28 A(15,16,21) 110.1301 -DE/DX = 0.0 ! ! A29 A(15,16,22) 110.0828 -DE/DX = 0.0 ! ! A30 A(17,16,21) 110.4137 -DE/DX = 0.0 ! ! A31 A(17,16,22) 110.087 -DE/DX = 0.0 ! ! A32 A(21,16,22) 107.4216 -DE/DX = 0.0 ! ! A33 A(16,17,18) 110.3096 -DE/DX = 0.0 ! ! A34 A(16,17,19) 111.1142 -DE/DX = 0.0 ! ! A35 A(16,17,20) 110.9453 -DE/DX = 0.0 ! ! A36 A(18,17,19) 108.1088 -DE/DX = 0.0 ! ! A37 A(18,17,20) 108.0889 -DE/DX = 0.0 ! ! A38 A(19,17,20) 108.164 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 127.7758 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -51.8311 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -123.0675 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 57.3256 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 3.4997 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) -176.1072 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -135.5158 -DE/DX = 0.0 ! ! D8 D(15,1,13,14) 117.0791 -DE/DX = 0.0 ! ! D9 D(23,1,13,14) -7.7859 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 176.8132 -DE/DX = 0.0 ! ! D11 D(13,1,15,16) -73.531 -DE/DX = 0.0 ! ! D12 D(23,1,15,16) 48.994 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.6165 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 0.3108 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.0043 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) 179.9316 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.5833 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -0.338 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) -0.0274 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -179.9487 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.012 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -179.983 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -179.9133 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) 0.0917 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0054 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 179.9621 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 179.9896 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -0.043 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0175 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 179.9408 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) -179.985 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -0.0267 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.0343 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 179.9554 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) -179.924 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) -0.0029 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) -178.2011 -DE/DX = 0.0 ! ! D38 D(1,15,16,21) -57.1178 -DE/DX = 0.0 ! ! D39 D(1,15,16,22) 61.1462 -DE/DX = 0.0 ! ! D40 D(15,16,17,18) -179.8253 -DE/DX = 0.0 ! ! D41 D(15,16,17,19) -59.9446 -DE/DX = 0.0 ! ! D42 D(15,16,17,20) 60.4282 -DE/DX = 0.0 ! ! D43 D(21,16,17,18) 59.2658 -DE/DX = 0.0 ! ! D44 D(21,16,17,19) 179.1465 -DE/DX = 0.0 ! ! D45 D(21,16,17,20) -60.4808 -DE/DX = 0.0 ! ! D46 D(22,16,17,18) -59.1751 -DE/DX = 0.0 ! ! D47 D(22,16,17,19) 60.7055 -DE/DX = 0.0 ! ! D48 D(22,16,17,20) -178.9217 -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 0.206473D+01 0.524801D+01 0.175055D+02 x -0.106931D+01 -0.271791D+01 -0.906597D+01 y 0.709290D+00 0.180283D+01 0.601361D+01 z 0.161758D+01 0.411149D+01 0.137145D+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 0.173251D+03 0.256732D+02 0.285653D+02 aniso 0.601734D+02 0.891677D+01 0.992125D+01 xx 0.181199D+03 0.268509D+02 0.298757D+02 yx -0.463190D+01 -0.686377D+00 -0.763698D+00 yy 0.136008D+03 0.201543D+02 0.224247D+02 zx 0.345642D+01 0.512188D+00 0.569886D+00 zy -0.439514D+01 -0.651293D+00 -0.724661D+00 zz 0.202547D+03 0.300144D+02 0.333955D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07019734 0.01123956 -0.00781932 6 1.57195845 -1.00828402 2.27676099 6 4.17567432 -1.32180787 2.07894773 6 5.58867538 -2.25234246 4.09970882 6 4.40148346 -2.88494200 6.35900567 6 1.79294768 -2.57851047 6.57785439 6 0.39562293 -1.64809851 4.55368774 1 -1.62923316 -1.41746623 4.73960080 1 0.84946812 -3.06776491 8.33020008 1 5.49179365 -3.61000565 7.93434036 1 7.61615030 -2.48238136 3.90773477 1 5.07522363 -0.82472654 0.30951501 8 -2.01877330 -1.83749873 -0.41153502 1 -1.98502047 -2.04892437 -2.22333560 8 -1.18642766 2.28006935 1.06996632 6 -2.62492773 3.69995276 -0.69279927 6 -3.72058908 5.99171083 0.64619552 1 -4.84599505 7.12041756 -0.66868400 1 -4.94106457 5.42497891 2.21317967 1 -2.21976359 7.19341887 1.40100630 1 -1.42978217 4.29160457 -2.27511031 1 -4.15207939 2.53202785 -1.47097985 8 1.31940240 0.40442024 -2.06569995 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.206473D+01 0.524801D+01 0.175055D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.206473D+01 0.524801D+01 0.175055D+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 0.173251D+03 0.256732D+02 0.285653D+02 aniso 0.601734D+02 0.891677D+01 0.992125D+01 xx 0.188278D+03 0.278999D+02 0.310428D+02 yx -0.145340D+02 -0.215372D+01 -0.239634D+01 yy 0.146030D+03 0.216395D+02 0.240771D+02 zx 0.624854D+01 0.925938D+00 0.103024D+01 zy -0.199728D+02 -0.295967D+01 -0.329308D+01 zz 0.185447D+03 0.274803D+02 0.305760D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-311+G(2d,p)\C9H11O3(1-)\BESSELMAN\ 29-Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C9H11O3(-1) tetrahedral intermediate saponificatio n ethyl benzoate\\-1,1\C,0.0342965445,0.0078383646,0.0139531772\C,0.02 95529275,-0.0013872846,1.5579937704\C,1.2378284227,-0.0548305081,2.246 5467729\C,1.2701781047,-0.0727256862,3.6407114434\C,0.0838529443,-0.03 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In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 4 hours 6 minutes 50.1 seconds. Elapsed time: 0 days 0 hours 20 minutes 36.3 seconds. File lengths (MBytes): RWF= 359 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 15:35:36 2020.