Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198689/Gau-1485519.inp" -scrdir="/scratch/webmo-1704971/198689/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1485520. 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). 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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 14-Dec-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) Geom=Connectivity freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----------------------------------------------------------- C8H10O2 acetophenone enol-keto TS with concerted with water ----------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 O 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 O 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.309 B9 1.09 B10 1.09 B11 1.5 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 6.15816 B17 5.93619 B18 1.05 B19 4.93636 A1 119.99994 A2 120.00001 A3 120.00001 A4 120.00005 A5 120. A6 119.99996 A7 120.00002 A8 120.00001 A9 119.99998 A10 119.99997 A11 120. A12 120.00001 A13 120.00008 A14 119.99995 A15 97.62319 A16 100.65296 A17 120.19096 A18 110.62447 D1 -0.00008 D2 0.00004 D3 0.00008 D4 179.99995 D5 -179.99999 D6 0.00002 D7 140.00001 D8 -40.00001 D9 -179.99999 D10 179.99997 D11 179.99995 D12 179.99998 D13 -179.99999 D14 1.1579 D15 13.57293 D16 92.41227 D17 15.59623 Add virtual bond connecting atoms H17 and O12 Dist= 2.43D+00. Add virtual bond connecting atoms O18 and H17 Dist= 2.55D+00. Add virtual bond connecting atoms H20 and C9 Dist= 2.73D+00. Add virtual bond connecting atoms H20 and O18 Dist= 2.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4245 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4245 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4245 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4245 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4245 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.54 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.09 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.309 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.5 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.09 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.4421 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.2866 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.3479 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.05 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.3851 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.9999 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9999 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.0001 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.0 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.0 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 120.0 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 120.0 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 120.0 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.0 calculate D2E/DX2 analytically ! ! A23 A(8,9,11) 120.0 calculate D2E/DX2 analytically ! ! A24 A(8,9,20) 76.3543 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A26 A(10,9,20) 107.3926 calculate D2E/DX2 analytically ! ! A27 A(11,9,20) 86.3879 calculate D2E/DX2 analytically ! ! A28 A(8,12,17) 111.4127 calculate D2E/DX2 analytically ! ! A29 A(12,17,18) 88.167 calculate D2E/DX2 analytically ! ! A30 A(17,18,19) 145.2409 calculate D2E/DX2 analytically ! ! A31 A(17,18,20) 107.0883 calculate D2E/DX2 analytically ! ! A32 A(19,18,20) 105.4821 calculate D2E/DX2 analytically ! ! A33 A(9,20,18) 125.7954 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -180.0 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -179.9999 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) -180.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 140.0 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,11) -40.0 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,20) -117.5831 calculate D2E/DX2 analytically ! ! D32 D(12,8,9,10) -40.0 calculate D2E/DX2 analytically ! ! D33 D(12,8,9,11) 140.0 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,20) 62.4169 calculate D2E/DX2 analytically ! ! D35 D(5,8,12,17) 174.0896 calculate D2E/DX2 analytically ! ! D36 D(9,8,12,17) -5.9104 calculate D2E/DX2 analytically ! ! D37 D(8,9,20,18) -65.6415 calculate D2E/DX2 analytically ! ! D38 D(10,9,20,18) 51.9478 calculate D2E/DX2 analytically ! ! D39 D(11,9,20,18) 172.2941 calculate D2E/DX2 analytically ! ! D40 D(8,12,17,18) -66.5953 calculate D2E/DX2 analytically ! ! D41 D(12,17,18,19) -135.8362 calculate D2E/DX2 analytically ! ! D42 D(12,17,18,20) 65.2848 calculate D2E/DX2 analytically ! ! D43 D(17,18,20,9) 2.0886 calculate D2E/DX2 analytically ! ! D44 D(19,18,20,9) -165.603 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 108 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233654 0.000000 2.136749 4 6 0 2.467307 -0.000002 1.424497 5 6 0 2.467306 -0.000003 -0.000002 6 6 0 1.233653 -0.000002 -0.712251 7 1 0 1.233652 -0.000003 -1.802251 8 6 0 3.800985 -0.000005 -0.770003 9 6 0 3.800984 -0.000005 -2.079003 10 1 0 4.524105 0.606765 -2.624004 11 1 0 3.077861 -0.606775 -2.624002 12 8 0 5.100022 -0.000006 -0.020004 13 1 0 3.411275 -0.000003 1.969497 14 1 0 1.233655 -0.000000 3.226749 15 1 0 -0.943966 0.000002 1.969501 16 1 0 -0.943969 0.000000 -0.544999 17 1 0 6.102488 -0.123343 -0.816926 18 8 0 5.670948 -1.369111 -1.097363 19 1 0 5.955715 -2.370680 -1.232515 20 1 0 4.449874 -1.242112 -1.738789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.848999 2.467307 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424499 0.000000 6 C 1.424500 2.467307 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454535 2.184034 8 C 3.878194 4.389001 3.878195 2.567982 1.540001 9 C 4.332405 5.169334 4.935964 3.748761 2.470009 10 H 5.265082 6.101317 5.818934 4.581370 3.388802 11 H 4.089841 5.121697 5.141403 4.138998 2.761581 12 O 5.100062 5.300643 4.427232 3.002962 2.632793 13 H 3.938999 3.454536 2.184034 1.090000 2.184034 14 H 3.454535 2.184034 1.090000 2.184034 3.454535 15 H 2.184034 1.089999 2.184034 3.454535 3.938999 16 H 1.090001 2.184034 3.454535 3.939000 3.454535 17 H 6.158160 6.502273 5.696047 4.272439 3.727885 18 O 5.936187 6.355620 5.658932 4.300878 3.652668 19 H 6.527615 6.939049 6.266572 4.984860 4.394110 20 H 4.936356 5.599162 5.187168 3.934437 2.914926 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767080 0.000000 9 C 2.908471 2.582206 1.309000 0.000000 10 H 3.853576 3.445364 2.080478 1.090000 0.000000 11 H 2.724715 2.108212 2.080478 1.090000 1.887935 12 O 3.927852 4.257373 1.499999 2.434538 2.735080 13 H 3.454535 4.355241 2.767081 4.067214 4.765166 14 H 3.939000 5.029000 4.750285 5.894250 6.739921 15 H 3.454536 4.355242 5.479000 6.237382 7.167165 16 H 2.184035 2.514500 4.750285 4.986757 5.881348 17 H 4.871522 4.969069 2.305283 2.627731 2.507963 18 O 4.659653 4.696906 2.340594 2.516910 2.747720 19 H 5.309300 5.314377 3.236802 3.313535 3.584819 20 H 3.597318 3.448326 1.703653 1.442093 2.051209 11 12 13 14 15 11 H 0.000000 12 O 3.352329 0.000000 13 H 4.645382 2.609594 0.000000 14 H 6.164459 5.048782 2.514500 0.000000 15 H 6.135434 6.363013 4.355242 2.514499 0.000000 16 H 4.567882 6.066749 5.029000 4.355241 2.514500 17 H 3.556346 1.286558 3.875821 6.330249 7.578384 18 O 3.104172 1.833332 4.047988 6.345232 7.418707 19 H 3.650978 2.796871 4.727279 6.913972 7.967349 20 H 1.752049 2.218049 4.046345 6.045120 6.662415 16 17 18 19 20 16 H 0.000000 17 H 7.052780 0.000000 18 O 6.777661 1.347890 0.000000 19 H 7.327922 2.290149 1.050000 0.000000 20 H 5.662289 2.198319 1.385128 1.948727 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528013 1.115447 0.172265 2 6 0 3.130674 -0.175008 0.199184 3 6 0 2.325518 -1.340408 0.048294 4 6 0 0.917702 -1.215352 -0.129513 5 6 0 0.315042 0.075103 -0.156431 6 6 0 1.120197 1.240503 -0.005542 7 1 0 0.659053 2.227935 -0.026139 8 6 0 -1.206922 0.210299 -0.348655 9 6 0 -1.760718 1.396123 -0.373391 10 1 0 -2.561808 1.608848 -1.081277 11 1 0 -1.420772 2.170830 0.313898 12 8 0 -2.054751 -1.016868 -0.507541 13 1 0 0.301612 -2.107094 -0.244970 14 1 0 2.786662 -2.327840 0.068892 15 1 0 4.207907 -0.270699 0.335238 16 1 0 3.144103 2.007189 0.287723 17 1 0 -3.306900 -0.722489 -0.533935 18 8 0 -3.198761 -0.335581 0.752695 19 1 0 -3.640208 -0.372694 1.704665 20 1 0 -2.358587 0.765362 0.777403 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0453781 0.7551204 0.6403735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 498.1761267286 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.79D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.200573805 A.U. after 18 cycles NFock= 18 Conv=0.54D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.14672014D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.48D+02 1.09D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 5.74D+01 1.52D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 5.71D-01 1.18D-01. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 2.12D-03 5.44D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.89D-06 2.83D-04. 57 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 8.16D-09 9.44D-06. 17 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 1.26D-11 3.52D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 1.48D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 377 with 63 vectors. Isotropic polarizability for W= 0.000000 126.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11965 -19.08366 -10.27375 -10.21520 -10.20201 Alpha occ. eigenvalues -- -10.19994 -10.19897 -10.19658 -10.19611 -10.17613 Alpha occ. eigenvalues -- -1.00168 -0.89727 -0.86264 -0.81258 -0.75661 Alpha occ. eigenvalues -- -0.75140 -0.63447 -0.61844 -0.56767 -0.52800 Alpha occ. eigenvalues -- -0.50925 -0.48449 -0.48327 -0.47041 -0.45192 Alpha occ. eigenvalues -- -0.43501 -0.42740 -0.38067 -0.37720 -0.36510 Alpha occ. eigenvalues -- -0.35072 -0.34328 -0.29688 -0.28053 -0.26769 Alpha occ. eigenvalues -- -0.25024 -0.19854 Alpha virt. eigenvalues -- -0.07987 -0.03467 -0.01353 0.00158 0.00524 Alpha virt. eigenvalues -- 0.01599 0.02852 0.03643 0.03878 0.04903 Alpha virt. eigenvalues -- 0.05683 0.06094 0.06472 0.07059 0.08202 Alpha virt. eigenvalues -- 0.08931 0.09188 0.10473 0.10769 0.10997 Alpha virt. eigenvalues -- 0.12273 0.12795 0.13828 0.14161 0.14497 Alpha virt. eigenvalues -- 0.14778 0.15046 0.15754 0.15950 0.16407 Alpha virt. eigenvalues -- 0.17176 0.18192 0.19048 0.19414 0.19996 Alpha virt. eigenvalues -- 0.20514 0.20976 0.21165 0.21651 0.22231 Alpha virt. eigenvalues -- 0.22469 0.23096 0.23645 0.24226 0.25402 Alpha virt. eigenvalues -- 0.26241 0.26820 0.27479 0.28257 0.28887 Alpha virt. eigenvalues -- 0.30021 0.30845 0.30939 0.32133 0.32470 Alpha virt. eigenvalues -- 0.33591 0.35558 0.36941 0.38311 0.39736 Alpha virt. eigenvalues -- 0.40807 0.42927 0.44568 0.46174 0.47173 Alpha virt. eigenvalues -- 0.48479 0.49507 0.50017 0.50135 0.51138 Alpha virt. eigenvalues -- 0.52181 0.52820 0.53591 0.53936 0.55987 Alpha virt. eigenvalues -- 0.57141 0.57195 0.58004 0.59465 0.60397 Alpha virt. eigenvalues -- 0.61367 0.61555 0.62229 0.62756 0.63286 Alpha virt. eigenvalues -- 0.64953 0.65612 0.66776 0.67825 0.68428 Alpha virt. eigenvalues -- 0.69241 0.70155 0.71722 0.73202 0.74666 Alpha virt. eigenvalues -- 0.75855 0.77924 0.78521 0.79226 0.79988 Alpha virt. eigenvalues -- 0.81353 0.81555 0.81812 0.83352 0.84678 Alpha virt. eigenvalues -- 0.85758 0.88477 0.90184 0.92318 0.94965 Alpha virt. eigenvalues -- 0.97492 0.98680 1.02215 1.04699 1.04899 Alpha virt. eigenvalues -- 1.07838 1.08834 1.11407 1.12356 1.14170 Alpha virt. eigenvalues -- 1.14510 1.15720 1.16585 1.19388 1.20365 Alpha virt. eigenvalues -- 1.21787 1.23722 1.24953 1.25524 1.27736 Alpha virt. eigenvalues -- 1.28854 1.28984 1.29397 1.30320 1.32021 Alpha virt. eigenvalues -- 1.32331 1.33597 1.34978 1.37583 1.40244 Alpha virt. eigenvalues -- 1.42183 1.45016 1.47471 1.48436 1.49546 Alpha virt. eigenvalues -- 1.51030 1.51920 1.53046 1.54253 1.58138 Alpha virt. eigenvalues -- 1.58655 1.59317 1.61574 1.65466 1.66355 Alpha virt. eigenvalues -- 1.70084 1.71956 1.74057 1.75442 1.76293 Alpha virt. eigenvalues -- 1.76657 1.82211 1.84409 1.89748 1.91935 Alpha virt. eigenvalues -- 1.94020 1.95270 1.97836 1.99337 2.03613 Alpha virt. eigenvalues -- 2.05919 2.10116 2.14461 2.16411 2.19950 Alpha virt. eigenvalues -- 2.20822 2.28456 2.29327 2.29942 2.33389 Alpha virt. eigenvalues -- 2.37513 2.44221 2.49726 2.50937 2.53377 Alpha virt. eigenvalues -- 2.55820 2.58684 2.60634 2.61449 2.62371 Alpha virt. eigenvalues -- 2.62506 2.69716 2.70848 2.73169 2.74347 Alpha virt. eigenvalues -- 2.74926 2.80586 2.81356 2.81414 2.81914 Alpha virt. eigenvalues -- 2.83358 2.85102 2.88557 2.90808 2.92687 Alpha virt. eigenvalues -- 2.96633 2.99881 3.02019 3.05092 3.06035 Alpha virt. eigenvalues -- 3.08241 3.10566 3.14166 3.16577 3.19539 Alpha virt. eigenvalues -- 3.20705 3.22308 3.26582 3.30273 3.30778 Alpha virt. eigenvalues -- 3.31117 3.32797 3.33503 3.35106 3.36741 Alpha virt. eigenvalues -- 3.40371 3.41927 3.42763 3.44846 3.46396 Alpha virt. eigenvalues -- 3.50764 3.52599 3.53794 3.55392 3.55862 Alpha virt. eigenvalues -- 3.56426 3.58402 3.59538 3.62270 3.65330 Alpha virt. eigenvalues -- 3.67480 3.69274 3.70229 3.72169 3.72876 Alpha virt. eigenvalues -- 3.73362 3.75075 3.76536 3.82465 3.84473 Alpha virt. eigenvalues -- 3.88188 3.90269 3.92648 3.93081 3.96242 Alpha virt. eigenvalues -- 4.01135 4.04028 4.11011 4.20501 4.23481 Alpha virt. eigenvalues -- 4.45183 4.46613 4.55629 4.69428 4.74212 Alpha virt. eigenvalues -- 4.95388 5.06694 5.11016 5.15819 5.17356 Alpha virt. eigenvalues -- 5.28089 5.52945 5.62234 6.82546 6.89230 Alpha virt. eigenvalues -- 6.96686 6.99310 7.01990 7.13709 7.21351 Alpha virt. eigenvalues -- 7.33213 7.39350 7.71250 23.66967 23.80517 Alpha virt. eigenvalues -- 23.90724 23.94017 23.98715 24.05817 24.06662 Alpha virt. eigenvalues -- 24.22002 49.97192 50.07455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.943143 0.308096 0.305613 -0.610934 -0.100078 0.150534 2 C 0.308096 5.111235 0.309525 0.233950 -0.441208 0.216100 3 C 0.305613 0.309525 6.049677 -0.948740 0.111041 0.171795 4 C -0.610934 0.233950 -0.948740 9.397086 0.446677 -2.457378 5 C -0.100078 -0.441208 0.111041 0.446677 10.556991 -2.337948 6 C 0.150534 0.216100 0.171795 -2.457378 -2.337948 9.120908 7 H -0.024039 0.017631 0.002635 -0.012521 -0.092099 0.436236 8 C -0.074126 0.060876 0.014284 -1.035892 -5.239436 3.089512 9 C 0.016840 -0.051056 -0.113297 0.569442 1.971423 -1.610629 10 H -0.004966 -0.000254 0.001239 0.013953 0.041619 -0.035557 11 H 0.022795 0.001077 0.001500 -0.018674 -0.157300 0.095154 12 O 0.023277 -0.006428 0.022102 -0.185761 0.155669 0.051713 13 H -0.009733 0.027130 -0.084063 0.476326 -0.089197 0.002829 14 H 0.022294 -0.067748 0.424702 -0.062777 0.025492 -0.008367 15 H -0.063641 0.419168 -0.062365 0.019318 0.000159 0.021568 16 H 0.390922 -0.062101 0.014953 -0.002312 0.025359 -0.032033 17 H -0.000634 0.000419 -0.005719 0.038357 0.076726 -0.035325 18 O -0.000733 0.000493 0.016960 -0.064971 -0.343462 0.130185 19 H 0.000247 0.000154 -0.003234 -0.005804 0.024145 -0.000893 20 H -0.014253 0.000439 0.001971 0.054623 -0.005122 -0.081767 7 8 9 10 11 12 1 C -0.024039 -0.074126 0.016840 -0.004966 0.022795 0.023277 2 C 0.017631 0.060876 -0.051056 -0.000254 0.001077 -0.006428 3 C 0.002635 0.014284 -0.113297 0.001239 0.001500 0.022102 4 C -0.012521 -1.035892 0.569442 0.013953 -0.018674 -0.185761 5 C -0.092099 -5.239436 1.971423 0.041619 -0.157300 0.155669 6 C 0.436236 3.089512 -1.610629 -0.035557 0.095154 0.051713 7 H 0.573774 0.025347 -0.027526 -0.000156 0.002321 0.000305 8 C 0.025347 13.940816 -4.752956 -0.125246 0.260933 0.067596 9 C -0.027526 -4.752956 9.502485 0.487016 0.141767 0.000897 10 H -0.000156 -0.125246 0.487016 0.527911 -0.031123 -0.009345 11 H 0.002321 0.260933 0.141767 -0.031123 0.560240 0.006380 12 O 0.000305 0.067596 0.000897 -0.009345 0.006380 8.711617 13 H -0.000324 0.006244 0.009661 -0.000003 0.000003 0.005491 14 H 0.000092 0.002580 -0.000057 -0.000001 0.000001 0.000022 15 H -0.000355 0.000904 0.000215 -0.000000 0.000000 0.000002 16 H -0.004875 0.000258 0.001293 -0.000002 0.000034 0.000009 17 H -0.000039 -0.124004 0.063427 0.001527 -0.000179 0.233930 18 O 0.000388 0.506977 -0.389312 -0.010330 0.003429 -0.667610 19 H -0.000007 -0.031584 0.036606 0.000882 -0.000696 0.069580 20 H -0.000542 -0.091535 0.347384 0.005272 -0.025844 -0.052051 13 14 15 16 17 18 1 C -0.009733 0.022294 -0.063641 0.390922 -0.000634 -0.000733 2 C 0.027130 -0.067748 0.419168 -0.062101 0.000419 0.000493 3 C -0.084063 0.424702 -0.062365 0.014953 -0.005719 0.016960 4 C 0.476326 -0.062777 0.019318 -0.002312 0.038357 -0.064971 5 C -0.089197 0.025492 0.000159 0.025359 0.076726 -0.343462 6 C 0.002829 -0.008367 0.021568 -0.032033 -0.035325 0.130185 7 H -0.000324 0.000092 -0.000355 -0.004875 -0.000039 0.000388 8 C 0.006244 0.002580 0.000904 0.000258 -0.124004 0.506977 9 C 0.009661 -0.000057 0.000215 0.001293 0.063427 -0.389312 10 H -0.000003 -0.000001 -0.000000 -0.000002 0.001527 -0.010330 11 H 0.000003 0.000001 0.000000 0.000034 -0.000179 0.003429 12 O 0.005491 0.000022 0.000002 0.000009 0.233930 -0.667610 13 H 0.522443 -0.004386 -0.000295 0.000070 -0.000440 0.001220 14 H -0.004386 0.574807 -0.004665 -0.000356 -0.000001 0.000005 15 H -0.000295 -0.004665 0.577524 -0.004585 0.000000 -0.000000 16 H 0.000070 -0.000356 -0.004585 0.577210 -0.000000 0.000002 17 H -0.000440 -0.000001 0.000000 -0.000000 0.405202 -0.007685 18 O 0.001220 0.000005 -0.000000 0.000002 -0.007685 9.258610 19 H -0.000082 -0.000000 -0.000000 -0.000000 0.015455 0.088004 20 H -0.000013 -0.000003 0.000000 -0.000005 0.001352 0.107516 19 20 1 C 0.000247 -0.014253 2 C 0.000154 0.000439 3 C -0.003234 0.001971 4 C -0.005804 0.054623 5 C 0.024145 -0.005122 6 C -0.000893 -0.081767 7 H -0.000007 -0.000542 8 C -0.031584 -0.091535 9 C 0.036606 0.347384 10 H 0.000882 0.005272 11 H -0.000696 -0.025844 12 O 0.069580 -0.052051 13 H -0.000082 -0.000013 14 H -0.000000 -0.000003 15 H -0.000000 0.000000 16 H -0.000000 -0.000005 17 H 0.015455 0.001352 18 O 0.088004 0.107516 19 H 0.586562 -0.007307 20 H -0.007307 0.422679 Mulliken charges: 1 1 C -0.280622 2 C -0.077501 3 C -0.230581 4 C 0.156032 5 C 1.370550 6 C -0.886636 7 H 0.103754 8 C -0.501549 9 C -0.203623 10 H 0.137566 11 H 0.138181 12 O -0.427395 13 H 0.137120 14 H 0.098366 15 H 0.097049 16 H 0.096159 17 H 0.337634 18 O -0.629683 19 H 0.227972 20 H 0.337208 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.184463 2 C 0.019548 3 C -0.132216 4 C 0.293153 5 C 1.370550 6 C -0.782882 8 C -0.501549 9 C 0.072124 12 O -0.089761 18 O -0.064504 APT charges: 1 1 C -0.073870 2 C -0.018842 3 C -0.045884 4 C -0.026952 5 C -0.092468 6 C -0.030996 7 H 0.063923 8 C 0.726376 9 C -0.501954 10 H 0.081891 11 H 0.089449 12 O -0.829532 13 H 0.082129 14 H 0.035176 15 H 0.039011 16 H 0.034408 17 H 0.517260 18 O -0.528820 19 H 0.059274 20 H 0.420421 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039462 2 C 0.020170 3 C -0.010708 4 C 0.055177 5 C -0.092468 6 C 0.032927 8 C 0.726376 9 C -0.330614 12 O -0.312272 18 O -0.049125 Electronic spatial extent (au): = 1770.9583 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7513 Y= 2.1948 Z= 0.6440 Tot= 2.8808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5359 YY= -56.8301 ZZ= -62.5733 XY= -4.6023 XZ= 0.9523 YZ= 0.1844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1105 YY= 1.8163 ZZ= -3.9269 XY= -4.6023 XZ= 0.9523 YZ= 0.1844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9754 YYY= -1.7342 ZZZ= 6.8407 XYY= 2.8029 XXY= 1.7457 XXZ= 1.2278 XZZ= -23.1107 YZZ= 0.2195 YYZ= 2.9215 XYZ= 1.8564 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1672.4806 YYYY= -446.4858 ZZZZ= -130.4118 XXXY= 17.9830 XXXZ= 29.2347 YYYX= -1.8073 YYYZ= 5.2189 ZZZX= -26.2629 ZZZY= -3.7927 XXYY= -352.1029 XXZZ= -302.3224 YYZZ= -109.2976 XXYZ= -2.8699 YYXZ= 0.0494 ZZXY= 1.7131 N-N= 4.981761267286D+02 E-N=-2.073000542939D+03 KE= 4.588744994656D+02 Exact polarizability: 180.327 0.937 121.064 -3.704 0.813 79.386 Approx polarizability: 259.319 8.807 222.567 -0.502 4.786 127.262 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022680965 -0.000796797 0.011335299 2 6 0.020081107 -0.000139326 -0.011570401 3 6 0.001682708 0.001034548 -0.025427001 4 6 -0.023137389 -0.001385097 -0.002674736 5 6 0.021099388 -0.011052194 0.008896962 6 6 -0.007312197 0.000366830 0.021685820 7 1 -0.001352411 0.001599000 0.007046748 8 6 0.034621150 0.037521458 0.140896205 9 6 0.004831933 -0.026471412 -0.079815632 10 1 0.002962735 -0.014429793 -0.001826304 11 1 -0.013091877 0.024449311 -0.003786344 12 8 -0.114823521 0.123946353 -0.003746570 13 1 -0.003863306 -0.000206948 -0.005265865 14 1 0.000321447 0.000125387 -0.005097957 15 1 0.004106266 0.000177703 -0.002541936 16 1 0.004690513 0.000084531 0.002129887 17 1 -0.066110228 -0.027330710 0.031435297 18 8 0.063449451 -0.178310984 -0.093483441 19 1 -0.001131695 0.051639524 -0.004391371 20 1 0.050294960 0.019178616 0.016201341 ------------------------------------------------------------------- Cartesian Forces: Max 0.178310984 RMS 0.044599907 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.171032732 RMS 0.032417088 Search for a saddle point. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17058 -0.04197 -0.02050 0.00138 0.00321 Eigenvalues --- 0.01419 0.01524 0.01609 0.01657 0.02042 Eigenvalues --- 0.02089 0.02211 0.02320 0.02491 0.02582 Eigenvalues --- 0.02615 0.02648 0.02823 0.05609 0.05876 Eigenvalues --- 0.06733 0.07478 0.07961 0.08341 0.10193 Eigenvalues --- 0.10728 0.11218 0.11798 0.11917 0.12155 Eigenvalues --- 0.12630 0.15398 0.17021 0.17580 0.18706 Eigenvalues --- 0.18981 0.20617 0.22428 0.26125 0.30043 Eigenvalues --- 0.33419 0.33862 0.34211 0.34293 0.34498 Eigenvalues --- 0.34602 0.35014 0.35358 0.37773 0.38035 Eigenvalues --- 0.40059 0.42626 0.58056 0.68323 Eigenvectors required to have negative eigenvalues: R19 R18 R21 R17 R14 1 0.58941 -0.55973 -0.39264 0.27147 0.17423 A30 D42 A31 D34 A32 1 0.14808 0.09873 -0.07897 0.07332 -0.07296 RFO step: Lambda0=1.319858016D-03 Lambda=-1.85803470D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.04092529 RMS(Int)= 0.00229118 Iteration 2 RMS(Cart)= 0.00224710 RMS(Int)= 0.00068509 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00068505 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02833 0.00000 -0.01434 -0.01434 2.67758 R2 2.69191 -0.03083 0.00000 -0.01561 -0.01561 2.67631 R3 2.05980 -0.00513 0.00000 -0.00271 -0.00271 2.05710 R4 2.69192 -0.02836 0.00000 -0.01339 -0.01339 2.67852 R5 2.05980 -0.00483 0.00000 -0.00250 -0.00250 2.05730 R6 2.69191 -0.03114 0.00000 -0.01674 -0.01674 2.67517 R7 2.05980 -0.00510 0.00000 -0.00269 -0.00269 2.05711 R8 2.69191 -0.02425 0.00000 -0.00992 -0.00992 2.68199 R9 2.05980 -0.00598 0.00000 -0.00337 -0.00337 2.05643 R10 2.69191 -0.02283 0.00000 -0.01078 -0.01078 2.68114 R11 2.91018 -0.03451 0.00000 -0.02909 -0.02909 2.88109 R12 2.05980 -0.00705 0.00000 -0.00363 -0.00363 2.05617 R13 2.47365 0.10044 0.00000 0.04914 0.04849 2.52214 R14 2.83459 -0.10919 0.00000 -0.14808 -0.14955 2.68504 R15 2.05980 -0.00515 0.00000 -0.00418 -0.00418 2.05562 R16 2.05980 -0.00303 0.00000 -0.00271 -0.00271 2.05709 R17 2.72516 0.03851 0.00000 -0.11713 -0.11727 2.60789 R18 2.43124 0.04059 0.00000 -0.07606 -0.07666 2.35458 R19 2.54714 0.06035 0.00000 0.05377 0.05518 2.60233 R20 1.98421 -0.04900 0.00000 -0.04650 -0.04650 1.93771 R21 2.61751 -0.02316 0.00000 0.12426 0.12560 2.74311 A1 2.09440 0.00128 0.00000 0.00029 0.00029 2.09469 A2 2.09439 -0.00012 0.00000 0.00017 0.00017 2.09456 A3 2.09440 -0.00115 0.00000 -0.00046 -0.00046 2.09394 A4 2.09439 0.00019 0.00000 0.00038 0.00038 2.09477 A5 2.09440 -0.00025 0.00000 -0.00023 -0.00023 2.09416 A6 2.09439 0.00006 0.00000 -0.00015 -0.00015 2.09425 A7 2.09440 0.00039 0.00000 0.00026 0.00026 2.09466 A8 2.09439 0.00014 0.00000 0.00006 0.00006 2.09445 A9 2.09440 -0.00052 0.00000 -0.00032 -0.00032 2.09408 A10 2.09440 0.00089 0.00000 0.00074 0.00074 2.09514 A11 2.09440 0.00226 0.00000 0.00157 0.00157 2.09596 A12 2.09440 -0.00315 0.00000 -0.00231 -0.00231 2.09208 A13 2.09440 -0.00229 0.00000 -0.00229 -0.00229 2.09210 A14 2.09440 -0.00511 0.00000 -0.00178 -0.00178 2.09262 A15 2.09439 0.00740 0.00000 0.00407 0.00407 2.09847 A16 2.09439 -0.00045 0.00000 0.00062 0.00061 2.09501 A17 2.09440 -0.00117 0.00000 -0.00106 -0.00106 2.09333 A18 2.09440 0.00162 0.00000 0.00044 0.00045 2.09484 A19 2.09440 0.03706 0.00000 0.01757 0.01744 2.11184 A20 2.09439 -0.02846 0.00000 -0.01864 -0.01878 2.07561 A21 2.09440 -0.00859 0.00000 0.00106 0.00130 2.09569 A22 2.09440 -0.01731 0.00000 -0.01489 -0.01415 2.08025 A23 2.09439 0.02248 0.00000 0.01165 0.00974 2.10413 A24 1.33263 0.09143 0.00000 0.04705 0.04648 1.37912 A25 2.09440 -0.00516 0.00000 0.00324 0.00290 2.09729 A26 1.87435 -0.04872 0.00000 -0.01792 -0.01860 1.85576 A27 1.50775 -0.00743 0.00000 0.02205 0.02316 1.53091 A28 1.94452 -0.03638 0.00000 0.02464 0.02461 1.96913 A29 1.53881 0.17103 0.00000 0.07153 0.07266 1.61147 A30 2.53493 0.03521 0.00000 0.04598 0.04479 2.57972 A31 1.86904 -0.07778 0.00000 -0.09616 -0.09473 1.77431 A32 1.84101 0.04955 0.00000 0.04135 0.04033 1.88134 A33 2.19554 0.01043 0.00000 0.02229 0.02128 2.21682 D1 0.00000 -0.00012 0.00000 0.00014 0.00014 0.00014 D2 3.14159 -0.00037 0.00000 0.00016 0.00016 -3.14143 D3 -3.14159 0.00040 0.00000 -0.00000 -0.00000 3.14159 D4 -0.00000 0.00015 0.00000 0.00002 0.00002 0.00001 D5 -0.00000 0.00039 0.00000 -0.00049 -0.00049 -0.00049 D6 3.14159 0.00104 0.00000 0.00012 0.00012 -3.14148 D7 -3.14159 -0.00012 0.00000 -0.00035 -0.00035 3.14124 D8 0.00000 0.00052 0.00000 0.00026 0.00026 0.00026 D9 -0.00000 -0.00027 0.00000 0.00013 0.00013 0.00012 D10 -3.14159 -0.00012 0.00000 0.00011 0.00011 -3.14148 D11 -3.14159 -0.00003 0.00000 0.00011 0.00011 -3.14149 D12 0.00000 0.00013 0.00000 0.00009 0.00009 0.00010 D13 0.00000 0.00040 0.00000 -0.00003 -0.00003 -0.00003 D14 -3.14159 0.00013 0.00000 0.00019 0.00019 -3.14140 D15 3.14159 0.00025 0.00000 -0.00002 -0.00002 3.14157 D16 -0.00000 -0.00002 0.00000 0.00020 0.00020 0.00020 D17 -0.00000 -0.00013 0.00000 -0.00032 -0.00032 -0.00032 D18 3.14159 -0.00065 0.00000 -0.00021 -0.00021 3.14138 D19 3.14159 0.00014 0.00000 -0.00054 -0.00054 3.14105 D20 -0.00000 -0.00039 0.00000 -0.00043 -0.00043 -0.00043 D21 0.00000 -0.00027 0.00000 0.00059 0.00059 0.00059 D22 -3.14159 -0.00091 0.00000 -0.00002 -0.00002 3.14157 D23 -3.14159 0.00026 0.00000 0.00048 0.00048 -3.14111 D24 0.00000 -0.00038 0.00000 -0.00013 -0.00013 -0.00013 D25 -3.14159 -0.00130 0.00000 -0.00798 -0.00823 3.13337 D26 0.00000 -0.00170 0.00000 0.00115 0.00139 0.00139 D27 0.00000 -0.00183 0.00000 -0.00788 -0.00812 -0.00812 D28 -3.14159 -0.00223 0.00000 0.00125 0.00150 -3.14010 D29 2.44346 -0.01088 0.00000 -0.00731 -0.00727 2.43619 D30 -0.69813 0.02528 0.00000 0.05172 0.05169 -0.64645 D31 -2.05221 -0.01618 0.00000 -0.00100 -0.00257 -2.05478 D32 -0.69813 -0.01049 0.00000 -0.01644 -0.01699 -0.71513 D33 2.44346 0.02567 0.00000 0.04259 0.04196 2.48542 D34 1.08938 -0.01579 0.00000 -0.01013 -0.01230 1.07708 D35 3.03844 -0.02642 0.00000 0.02755 0.02644 3.06488 D36 -0.10316 -0.02682 0.00000 0.03668 0.03597 -0.06719 D37 -1.14566 0.01875 0.00000 0.03534 0.03388 -1.11178 D38 0.90666 0.02660 0.00000 0.03228 0.03128 0.93794 D39 3.00710 0.01336 0.00000 0.04091 0.03956 3.04666 D40 -1.16231 0.02506 0.00000 -0.03177 -0.03072 -1.19302 D41 -2.37079 -0.00912 0.00000 -0.08267 -0.08275 -2.45353 D42 1.13943 -0.04074 0.00000 -0.03532 -0.03227 1.10716 D43 0.03645 0.05425 0.00000 0.03811 0.03741 0.07386 D44 -2.89032 0.02831 0.00000 0.05290 0.05230 -2.83802 Item Value Threshold Converged? Maximum Force 0.171033 0.000450 NO RMS Force 0.032417 0.000300 NO Maximum Displacement 0.181913 0.001800 NO RMS Displacement 0.040855 0.001200 NO Predicted change in Energy=-5.379630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010778 0.003725 0.007739 2 6 0 0.011337 0.010959 1.424634 3 6 0 1.238857 0.010583 2.133334 4 6 0 2.465007 0.003132 1.425848 5 6 0 2.466415 -0.004007 0.006617 6 6 0 1.236785 -0.004056 -0.701192 7 1 0 1.234885 -0.009498 -1.789255 8 6 0 3.788866 -0.011738 -0.751994 9 6 0 3.815835 -0.027936 -2.086283 10 1 0 4.548730 0.582273 -2.609539 11 1 0 3.079564 -0.600277 -2.647806 12 8 0 5.003758 -0.013359 -0.015192 13 1 0 3.408143 0.002658 1.968721 14 1 0 1.238934 0.016033 3.221898 15 1 0 -0.931391 0.016790 1.969103 16 1 0 -0.932070 0.004012 -0.536337 17 1 0 6.010446 -0.107834 -0.743302 18 8 0 5.701948 -1.402292 -1.097686 19 1 0 6.036583 -2.351496 -1.293795 20 1 0 4.442138 -1.222951 -1.796136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416914 0.000000 3 C 2.454868 1.417414 0.000000 4 C 2.834479 2.453683 1.415639 0.000000 5 C 2.455650 2.835208 2.455613 1.419249 0.000000 6 C 1.416240 2.453790 2.834564 2.456191 1.418797 7 H 2.174351 3.438978 3.922642 3.442418 2.177580 8 C 3.853749 4.359811 3.850735 2.548690 1.524607 9 C 4.343316 5.177090 4.944438 3.763079 2.490329 10 H 5.270472 6.098269 5.811792 4.578390 3.394707 11 H 4.102949 5.135406 5.159520 4.163705 2.788809 12 O 4.993062 5.195957 4.334884 2.919268 2.537454 13 H 3.922696 3.440116 2.175537 1.088218 2.176407 14 H 3.440834 2.176506 1.088578 2.174676 3.441677 15 H 2.175960 1.088676 2.176462 3.439597 3.923885 16 H 1.088569 2.176114 3.440946 3.923048 3.441594 17 H 6.047522 6.379920 5.572891 4.157844 3.623991 18 O 5.965590 6.382980 5.688135 4.338343 3.693691 19 H 6.599347 7.019590 6.351598 5.069209 4.466304 20 H 4.939196 5.614971 5.217600 3.974105 2.939256 6 7 8 9 10 6 C 0.000000 7 H 1.088078 0.000000 8 C 2.552598 2.756580 0.000000 9 C 2.927550 2.598051 1.334660 0.000000 10 H 3.867111 3.464769 2.093016 1.087790 0.000000 11 H 2.746019 2.118719 2.107983 1.088566 1.886356 12 O 3.828938 4.165539 1.420860 2.387633 2.700456 13 H 3.441406 4.341150 2.747262 4.075563 4.753668 14 H 3.923142 5.011219 4.721731 5.900774 6.729118 15 H 3.439752 4.338052 5.448487 6.243742 7.163481 16 H 2.175127 2.503135 4.725886 4.994593 5.888270 17 H 4.774975 4.889752 2.223675 2.574161 2.468948 18 O 4.695737 4.729988 2.390194 2.534482 2.748474 19 H 5.375845 5.365327 3.289414 3.310391 3.542864 20 H 3.599847 3.429138 1.727436 1.380037 1.982882 11 12 13 14 15 11 H 0.000000 12 O 3.313254 0.000000 13 H 4.667314 2.546008 0.000000 14 H 6.182328 4.965231 2.505214 0.000000 15 H 6.146900 6.258141 4.339557 2.505954 0.000000 16 H 4.573476 5.958688 5.011265 4.340246 2.505473 17 H 3.529831 1.245989 3.760221 6.205278 7.453977 18 O 3.150079 1.894306 4.079004 6.370945 7.444472 19 H 3.693789 2.858047 4.805699 7.001007 8.050338 20 H 1.723274 2.224925 4.092116 6.080811 6.677485 16 17 18 19 20 16 H 0.000000 17 H 6.946502 0.000000 18 O 6.804631 1.377092 0.000000 19 H 7.394882 2.310356 1.025391 0.000000 20 H 5.654613 2.193522 1.451590 2.016981 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510634 1.118532 0.180682 2 6 0 3.117187 -0.161746 0.205704 3 6 0 2.323427 -1.325702 0.050105 4 6 0 0.924163 -1.209669 -0.130542 5 6 0 0.314866 0.071884 -0.155987 6 6 0 1.110835 1.235918 0.000349 7 1 0 0.646380 2.219702 -0.018771 8 6 0 -1.192354 0.193030 -0.351024 9 6 0 -1.789393 1.386568 -0.369150 10 1 0 -2.584854 1.570983 -1.087842 11 1 0 -1.449755 2.185315 0.287833 12 8 0 -1.962980 -0.990983 -0.502980 13 1 0 0.313569 -2.102494 -0.249947 14 1 0 2.789726 -2.309161 0.069483 15 1 0 4.193249 -0.251421 0.344505 16 1 0 3.120431 2.012313 0.300205 17 1 0 -3.186835 -0.766160 -0.567185 18 8 0 -3.239330 -0.365653 0.749333 19 1 0 -3.751702 -0.368787 1.637529 20 1 0 -2.387922 0.809906 0.732543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0833686 0.7590066 0.6442847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 500.2378672016 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.70D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000885 0.002396 -0.002980 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.254015157 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.15616461D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.36D+02 1.08D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 4.78D+01 1.49D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.86D-01 1.02D-01. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.94D-03 4.56D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.33D-06 1.96D-04. 57 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 7.10D-09 8.91D-06. 16 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 9.31D-12 3.48D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 1.09D-14 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 376 with 63 vectors. Isotropic polarizability for W= 0.000000 123.63 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017765426 -0.000688395 0.008815127 2 6 0.015742598 -0.000225051 -0.009103031 3 6 0.001386340 0.000842370 -0.020044334 4 6 -0.018485190 -0.001157993 -0.001716481 5 6 0.017400946 -0.010452439 0.006338012 6 6 -0.005934040 0.000450538 0.017480221 7 1 -0.001005489 0.001465607 0.005554002 8 6 0.032655243 0.034235516 0.115698139 9 6 0.006631611 -0.036651388 -0.059407304 10 1 0.002134294 -0.012030697 -0.002306672 11 1 -0.013357409 0.024885975 -0.002992738 12 8 -0.094796223 0.101087283 -0.012918571 13 1 -0.003042145 -0.000281793 -0.004319397 14 1 0.000263817 0.000089395 -0.004045402 15 1 0.003259221 0.000134017 -0.002020460 16 1 0.003721523 0.000058579 0.001687129 17 1 -0.062383963 -0.032467182 0.026670883 18 8 0.061569419 -0.133941897 -0.073113862 19 1 -0.002283754 0.043218629 -0.000089014 20 1 0.038757778 0.021428926 0.009833753 ------------------------------------------------------------------- Cartesian Forces: Max 0.133941897 RMS 0.036495977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.138233214 RMS 0.026069124 Search for a saddle point. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.13953 -0.03226 -0.01636 0.00154 0.00514 Eigenvalues --- 0.01420 0.01535 0.01627 0.01678 0.02064 Eigenvalues --- 0.02181 0.02233 0.02372 0.02557 0.02641 Eigenvalues --- 0.02662 0.02837 0.03031 0.05022 0.06483 Eigenvalues --- 0.07169 0.07530 0.07977 0.10383 0.10628 Eigenvalues --- 0.11002 0.11338 0.11441 0.12034 0.12299 Eigenvalues --- 0.15036 0.17091 0.18013 0.18326 0.18935 Eigenvalues --- 0.20034 0.22537 0.25610 0.30579 0.32417 Eigenvalues --- 0.34141 0.34284 0.34550 0.34742 0.34770 Eigenvalues --- 0.35000 0.35601 0.36372 0.38708 0.39738 Eigenvalues --- 0.40735 0.44180 0.50209 0.59366 Eigenvectors required to have negative eigenvalues: R19 R18 R21 R17 A30 1 -0.59360 0.54638 0.40624 -0.28260 -0.16409 R14 D42 A32 A31 R13 1 -0.13728 -0.09061 0.08551 0.07903 0.07314 RFO step: Lambda0=5.763455626D-04 Lambda=-1.37599556D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.04080265 RMS(Int)= 0.00234524 Iteration 2 RMS(Cart)= 0.00224194 RMS(Int)= 0.00069797 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00069792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67758 -0.02234 0.00000 -0.01248 -0.01248 2.66510 R2 2.67631 -0.02428 0.00000 -0.01377 -0.01377 2.66254 R3 2.05710 -0.00407 0.00000 -0.00250 -0.00250 2.05460 R4 2.67852 -0.02231 0.00000 -0.01153 -0.01153 2.66700 R5 2.05730 -0.00383 0.00000 -0.00229 -0.00229 2.05501 R6 2.67517 -0.02456 0.00000 -0.01487 -0.01487 2.66030 R7 2.05711 -0.00404 0.00000 -0.00248 -0.00248 2.05463 R8 2.68199 -0.01892 0.00000 -0.00809 -0.00810 2.67390 R9 2.05643 -0.00479 0.00000 -0.00307 -0.00307 2.05337 R10 2.68114 -0.01795 0.00000 -0.00908 -0.00908 2.67206 R11 2.88109 -0.02769 0.00000 -0.02669 -0.02669 2.85440 R12 2.05617 -0.00556 0.00000 -0.00330 -0.00330 2.05287 R13 2.52214 0.07818 0.00000 0.04827 0.04777 2.56991 R14 2.68504 -0.09654 0.00000 -0.10745 -0.10877 2.57626 R15 2.05562 -0.00420 0.00000 -0.00355 -0.00355 2.05208 R16 2.05709 -0.00251 0.00000 -0.00213 -0.00213 2.05496 R17 2.60789 0.02503 0.00000 -0.12780 -0.12809 2.47980 R18 2.35458 0.02428 0.00000 -0.09313 -0.09382 2.26076 R19 2.60233 0.04862 0.00000 0.06366 0.06502 2.66734 R20 1.93771 -0.04074 0.00000 -0.03746 -0.03746 1.90025 R21 2.74311 -0.01270 0.00000 0.14543 0.14659 2.88970 A1 2.09469 0.00096 0.00000 0.00013 0.00013 2.09482 A2 2.09456 -0.00007 0.00000 0.00029 0.00029 2.09485 A3 2.09394 -0.00089 0.00000 -0.00042 -0.00042 2.09352 A4 2.09477 0.00012 0.00000 0.00053 0.00053 2.09531 A5 2.09416 -0.00018 0.00000 -0.00030 -0.00030 2.09386 A6 2.09425 0.00006 0.00000 -0.00023 -0.00023 2.09402 A7 2.09466 0.00034 0.00000 0.00020 0.00020 2.09486 A8 2.09445 0.00010 0.00000 0.00013 0.00012 2.09458 A9 2.09408 -0.00044 0.00000 -0.00033 -0.00033 2.09375 A10 2.09514 0.00082 0.00000 0.00065 0.00065 2.09579 A11 2.09596 0.00188 0.00000 0.00152 0.00152 2.09748 A12 2.09208 -0.00270 0.00000 -0.00217 -0.00217 2.08991 A13 2.09210 -0.00211 0.00000 -0.00218 -0.00218 2.08992 A14 2.09262 -0.00399 0.00000 -0.00165 -0.00165 2.09097 A15 2.09847 0.00609 0.00000 0.00383 0.00383 2.10230 A16 2.09501 -0.00013 0.00000 0.00067 0.00066 2.09567 A17 2.09333 -0.00099 0.00000 -0.00127 -0.00127 2.09207 A18 2.09484 0.00111 0.00000 0.00060 0.00060 2.09545 A19 2.11184 0.02843 0.00000 0.01682 0.01669 2.12853 A20 2.07561 -0.02270 0.00000 -0.01379 -0.01395 2.06166 A21 2.09569 -0.00574 0.00000 -0.00311 -0.00286 2.09283 A22 2.08025 -0.01226 0.00000 -0.01439 -0.01404 2.06621 A23 2.10413 0.01490 0.00000 0.00652 0.00382 2.10795 A24 1.37912 0.07171 0.00000 0.05430 0.05388 1.43300 A25 2.09729 -0.00430 0.00000 0.00357 0.00283 2.10012 A26 1.85576 -0.04125 0.00000 -0.01725 -0.01794 1.83782 A27 1.53091 0.00018 0.00000 0.03464 0.03593 1.56684 A28 1.96913 -0.02712 0.00000 0.01871 0.01854 1.98767 A29 1.61147 0.13823 0.00000 0.07715 0.07786 1.68933 A30 2.57972 0.02709 0.00000 0.04221 0.04083 2.62056 A31 1.77431 -0.06214 0.00000 -0.08840 -0.08671 1.68760 A32 1.88134 0.04032 0.00000 0.03594 0.03491 1.91625 A33 2.21682 0.00831 0.00000 0.01460 0.01341 2.23023 D1 0.00014 -0.00011 0.00000 0.00017 0.00017 0.00031 D2 -3.14143 -0.00032 0.00000 0.00021 0.00021 -3.14123 D3 3.14159 0.00034 0.00000 -0.00003 -0.00003 3.14156 D4 0.00001 0.00013 0.00000 0.00001 0.00001 0.00003 D5 -0.00049 0.00034 0.00000 -0.00054 -0.00054 -0.00103 D6 -3.14148 0.00093 0.00000 0.00003 0.00003 -3.14145 D7 3.14124 -0.00011 0.00000 -0.00034 -0.00034 3.14090 D8 0.00026 0.00048 0.00000 0.00023 0.00023 0.00049 D9 0.00012 -0.00024 0.00000 0.00013 0.00013 0.00026 D10 -3.14148 -0.00010 0.00000 0.00016 0.00016 -3.14132 D11 -3.14149 -0.00003 0.00000 0.00009 0.00009 -3.14140 D12 0.00010 0.00012 0.00000 0.00012 0.00012 0.00022 D13 -0.00003 0.00036 0.00000 -0.00006 -0.00006 -0.00009 D14 -3.14140 0.00015 0.00000 0.00023 0.00023 -3.14117 D15 3.14157 0.00021 0.00000 -0.00009 -0.00009 3.14148 D16 0.00020 0.00001 0.00000 0.00020 0.00020 0.00040 D17 -0.00032 -0.00013 0.00000 -0.00030 -0.00030 -0.00063 D18 3.14138 -0.00060 0.00000 -0.00020 -0.00020 3.14118 D19 3.14105 0.00008 0.00000 -0.00060 -0.00060 3.14045 D20 -0.00043 -0.00040 0.00000 -0.00049 -0.00049 -0.00092 D21 0.00059 -0.00022 0.00000 0.00060 0.00060 0.00119 D22 3.14157 -0.00081 0.00000 0.00003 0.00003 -3.14158 D23 -3.14111 0.00026 0.00000 0.00050 0.00050 -3.14062 D24 -0.00013 -0.00033 0.00000 -0.00007 -0.00008 -0.00021 D25 3.13337 -0.00209 0.00000 -0.00817 -0.00840 3.12497 D26 0.00139 -0.00073 0.00000 0.00109 0.00132 0.00271 D27 -0.00812 -0.00257 0.00000 -0.00806 -0.00829 -0.01641 D28 -3.14010 -0.00121 0.00000 0.00120 0.00143 -3.13867 D29 2.43619 -0.00831 0.00000 -0.01518 -0.01516 2.42103 D30 -0.64645 0.02419 0.00000 0.06860 0.06840 -0.57804 D31 -2.05478 -0.01683 0.00000 -0.00520 -0.00670 -2.06148 D32 -0.71513 -0.00978 0.00000 -0.02459 -0.02511 -0.74023 D33 2.48542 0.02272 0.00000 0.05919 0.05846 2.54388 D34 1.07708 -0.01830 0.00000 -0.01461 -0.01665 1.06044 D35 3.06488 -0.02256 0.00000 0.03114 0.02986 3.09474 D36 -0.06719 -0.02140 0.00000 0.04019 0.03926 -0.02793 D37 -1.11178 0.01409 0.00000 0.03674 0.03561 -1.07617 D38 0.93794 0.02048 0.00000 0.03531 0.03428 0.97222 D39 3.04666 0.01073 0.00000 0.04784 0.04605 3.09271 D40 -1.19302 0.02137 0.00000 -0.02661 -0.02605 -1.21907 D41 -2.45353 -0.00683 0.00000 -0.07359 -0.07378 -2.52731 D42 1.10716 -0.02660 0.00000 -0.02065 -0.01808 1.08908 D43 0.07386 0.04222 0.00000 0.03429 0.03359 0.10745 D44 -2.83802 0.02481 0.00000 0.04909 0.04815 -2.78987 Item Value Threshold Converged? Maximum Force 0.138233 0.000450 NO RMS Force 0.026069 0.000300 NO Maximum Displacement 0.180183 0.001800 NO RMS Displacement 0.040815 0.001200 NO Predicted change in Energy=-4.172670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017959 0.009327 0.014930 2 6 0 0.018703 0.024621 1.425155 3 6 0 1.240626 0.022233 2.131346 4 6 0 2.460348 0.004890 1.428645 5 6 0 2.463527 -0.010288 0.013765 6 6 0 1.237432 -0.008733 -0.690555 7 1 0 1.233867 -0.020350 -1.776820 8 6 0 3.775871 -0.028319 -0.733894 9 6 0 3.829928 -0.062465 -2.092329 10 1 0 4.567393 0.555871 -2.595333 11 1 0 3.070468 -0.588004 -2.666393 12 8 0 4.929417 -0.032604 -0.007327 13 1 0 3.402544 0.002620 1.969894 14 1 0 1.240404 0.033769 3.218548 15 1 0 -0.923043 0.038208 1.968766 16 1 0 -0.923633 0.011143 -0.528673 17 1 0 5.921106 -0.098314 -0.673266 18 8 0 5.745225 -1.431078 -1.103530 19 1 0 6.131932 -2.324762 -1.354440 20 1 0 4.435476 -1.203048 -1.859112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410308 0.000000 3 C 2.444238 1.411314 0.000000 4 C 2.822034 2.441727 1.407769 0.000000 5 C 2.445646 2.823190 2.445546 1.414965 0.000000 6 C 1.408953 2.441852 2.822073 2.446777 1.413993 7 H 2.165567 3.425097 3.908404 3.432186 2.172179 8 C 3.831978 4.333659 3.826177 2.531458 1.510486 9 C 4.356237 5.187071 4.954906 3.778564 2.511057 10 H 5.273475 6.094024 5.804623 4.575545 3.399145 11 H 4.106594 5.140948 5.170979 4.182476 2.808093 12 O 4.911687 5.115700 4.264283 2.856523 2.466081 13 H 3.908625 3.427478 2.168028 1.086595 2.169876 14 H 3.429014 2.170000 1.087263 2.166299 3.430540 15 H 2.168823 1.087467 2.169827 3.426394 3.910656 16 H 1.087246 2.169244 3.429262 3.909279 3.430386 17 H 5.944101 6.265527 5.457772 4.050373 3.526275 18 O 6.010598 6.427002 5.733058 4.389115 3.746536 19 H 6.686091 7.114584 6.448563 5.162690 4.548183 20 H 4.949378 5.639278 5.256628 4.021143 2.969668 6 7 8 9 10 6 C 0.000000 7 H 1.086333 0.000000 8 C 2.538884 2.747643 0.000000 9 C 2.947693 2.615502 1.359939 0.000000 10 H 3.877576 3.480573 2.105407 1.085913 0.000000 11 H 2.756722 2.118177 2.131993 1.087437 1.885281 12 O 3.754746 4.097358 1.363299 2.357329 2.678645 13 H 3.430135 4.329152 2.729616 4.085163 4.743865 14 H 3.909335 4.995666 4.696195 5.909341 6.718829 15 H 3.426637 4.322627 5.421124 6.252468 7.158482 16 H 2.167211 2.492724 4.704148 5.004676 5.892299 17 H 4.684562 4.816027 2.147232 2.527460 2.440253 18 O 4.744872 4.774497 2.445960 2.553271 2.749679 19 H 5.455352 5.429526 3.348096 3.310845 3.505088 20 H 3.608240 3.414065 1.755329 1.312253 1.911339 11 12 13 14 15 11 H 0.000000 12 O 3.291624 0.000000 13 H 4.685539 2.498397 0.000000 14 H 6.194213 4.900969 2.496990 0.000000 15 H 6.150201 6.177479 4.325734 2.498495 0.000000 16 H 4.569647 5.876385 4.995870 4.327266 2.497585 17 H 3.512618 1.196344 3.652346 6.088730 7.337666 18 O 3.210551 1.955232 4.121842 6.412453 7.487563 19 H 3.756343 2.918003 4.890548 7.099432 8.148619 20 H 1.700949 2.245667 4.145102 6.125425 6.701275 16 17 18 19 20 16 H 0.000000 17 H 6.847141 0.000000 18 O 6.847199 1.411497 0.000000 19 H 7.477924 2.337845 1.005569 0.000000 20 H 5.653705 2.198583 1.529165 2.095448 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500537 1.119775 0.186242 2 6 0 3.109332 -0.152144 0.209851 3 6 0 2.324435 -1.314423 0.052209 4 6 0 0.932662 -1.205346 -0.129125 5 6 0 0.318384 0.069092 -0.153551 6 6 0 1.107684 1.231443 0.005576 7 1 0 0.641431 2.212467 -0.012331 8 6 0 -1.175367 0.178896 -0.349046 9 6 0 -1.813406 1.379816 -0.360637 10 1 0 -2.597791 1.540592 -1.094189 11 1 0 -1.459826 2.203726 0.254726 12 8 0 -1.890846 -0.972452 -0.494208 13 1 0 0.325972 -2.098611 -0.250344 14 1 0 2.794453 -2.294668 0.070779 15 1 0 4.184402 -0.237308 0.349693 16 1 0 3.105610 2.014886 0.307757 17 1 0 -3.070608 -0.800414 -0.593217 18 8 0 -3.291532 -0.388260 0.738565 19 1 0 -3.873081 -0.362681 1.558514 20 1 0 -2.417091 0.865052 0.684634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1203548 0.7588737 0.6445747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 501.5658953348 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.59D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.000362 0.002398 -0.002101 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.295485989 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.15997203D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.33D+02 9.08D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 4.15D+01 1.15D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.59D-01 1.00D-01. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.85D-03 3.86D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 3.84D-06 1.79D-04. 57 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 6.19D-09 9.78D-06. 16 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 7.41D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 8.41D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 376 with 63 vectors. Isotropic polarizability for W= 0.000000 121.58 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013328385 -0.000596042 0.006588689 2 6 0.011844858 -0.000283791 -0.006880602 3 6 0.001110469 0.000662984 -0.015155423 4 6 -0.014191364 -0.000945060 -0.000973971 5 6 0.013591558 -0.009503834 0.004329904 6 6 -0.004614578 0.000530569 0.013487258 7 1 -0.000736069 0.001297868 0.004214720 8 6 0.023852212 0.030984273 0.089124930 9 6 0.007457407 -0.044348786 -0.042543546 10 1 0.000996004 -0.009061260 -0.002864674 11 1 -0.012876175 0.024983039 -0.002187162 12 8 -0.069885480 0.082328159 -0.013100368 13 1 -0.002305423 -0.000318932 -0.003398321 14 1 0.000214431 0.000058234 -0.003093591 15 1 0.002493206 0.000092993 -0.001545393 16 1 0.002849437 0.000031997 0.001283272 17 1 -0.055740227 -0.035791555 0.021384688 18 8 0.056213277 -0.096214896 -0.055133899 19 1 -0.002436192 0.033647159 0.002252411 20 1 0.028834261 0.022446881 0.004211076 ------------------------------------------------------------------- Cartesian Forces: Max 0.096214896 RMS 0.028933420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110111961 RMS 0.020368233 Search for a saddle point. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.10678 -0.02132 -0.01160 0.00159 0.00543 Eigenvalues --- 0.01346 0.01523 0.01641 0.01695 0.02088 Eigenvalues --- 0.02248 0.02299 0.02423 0.02610 0.02684 Eigenvalues --- 0.02705 0.03000 0.03369 0.04204 0.05981 Eigenvalues --- 0.07285 0.07565 0.07852 0.10546 0.11055 Eigenvalues --- 0.11353 0.11612 0.12141 0.12332 0.12597 Eigenvalues --- 0.16942 0.18023 0.18496 0.19116 0.19642 Eigenvalues --- 0.22770 0.24573 0.30156 0.31887 0.34528 Eigenvalues --- 0.34664 0.34827 0.35022 0.35133 0.35417 Eigenvalues --- 0.36198 0.37514 0.37583 0.39185 0.41281 Eigenvalues --- 0.41653 0.43432 0.45679 0.52281 Eigenvectors required to have negative eigenvalues: R19 R18 R21 R17 A30 1 -0.61256 0.51257 0.41830 -0.27188 -0.18218 R14 A32 D42 D32 R13 1 -0.10937 0.10278 -0.08369 -0.08042 0.07759 RFO step: Lambda0=5.257560420D-05 Lambda=-1.00430974D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.04116435 RMS(Int)= 0.00234799 Iteration 2 RMS(Cart)= 0.00209673 RMS(Int)= 0.00073968 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00073964 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66510 -0.01691 0.00000 -0.01000 -0.01000 2.65509 R2 2.66254 -0.01836 0.00000 -0.01131 -0.01131 2.65122 R3 2.05460 -0.00311 0.00000 -0.00216 -0.00216 2.05244 R4 2.66700 -0.01683 0.00000 -0.00910 -0.00910 2.65789 R5 2.05501 -0.00293 0.00000 -0.00194 -0.00194 2.05307 R6 2.66030 -0.01861 0.00000 -0.01233 -0.01233 2.64797 R7 2.05463 -0.00309 0.00000 -0.00214 -0.00214 2.05249 R8 2.67390 -0.01414 0.00000 -0.00569 -0.00569 2.66821 R9 2.05337 -0.00369 0.00000 -0.00261 -0.00261 2.05076 R10 2.67206 -0.01353 0.00000 -0.00674 -0.00674 2.66532 R11 2.85440 -0.02116 0.00000 -0.02438 -0.02438 2.83003 R12 2.05287 -0.00423 0.00000 -0.00281 -0.00281 2.05006 R13 2.56991 0.05948 0.00000 0.04398 0.04366 2.61357 R14 2.57626 -0.07582 0.00000 -0.06678 -0.06796 2.50831 R15 2.05208 -0.00316 0.00000 -0.00217 -0.00217 2.04991 R16 2.05496 -0.00193 0.00000 -0.00142 -0.00142 2.05354 R17 2.47980 0.01478 0.00000 -0.12013 -0.12046 2.35934 R18 2.26076 0.01288 0.00000 -0.10758 -0.10836 2.15240 R19 2.66734 0.03853 0.00000 0.08378 0.08493 2.75227 R20 1.90025 -0.03140 0.00000 -0.02800 -0.02800 1.87225 R21 2.88970 -0.00421 0.00000 0.16246 0.16347 3.05317 A1 2.09482 0.00069 0.00000 0.00007 0.00008 2.09490 A2 2.09485 -0.00002 0.00000 0.00037 0.00037 2.09522 A3 2.09352 -0.00067 0.00000 -0.00045 -0.00045 2.09307 A4 2.09531 0.00007 0.00000 0.00059 0.00060 2.09590 A5 2.09386 -0.00013 0.00000 -0.00032 -0.00032 2.09354 A6 2.09402 0.00006 0.00000 -0.00027 -0.00027 2.09375 A7 2.09486 0.00028 0.00000 0.00017 0.00017 2.09504 A8 2.09458 0.00008 0.00000 0.00018 0.00018 2.09476 A9 2.09375 -0.00036 0.00000 -0.00036 -0.00036 2.09339 A10 2.09579 0.00071 0.00000 0.00058 0.00058 2.09637 A11 2.09748 0.00150 0.00000 0.00130 0.00130 2.09878 A12 2.08991 -0.00221 0.00000 -0.00188 -0.00188 2.08804 A13 2.08992 -0.00183 0.00000 -0.00208 -0.00208 2.08783 A14 2.09097 -0.00298 0.00000 -0.00126 -0.00126 2.08971 A15 2.10230 0.00481 0.00000 0.00334 0.00334 2.10564 A16 2.09567 0.00008 0.00000 0.00066 0.00066 2.09633 A17 2.09207 -0.00082 0.00000 -0.00160 -0.00160 2.09047 A18 2.09545 0.00074 0.00000 0.00094 0.00094 2.09638 A19 2.12853 0.02126 0.00000 0.01686 0.01671 2.14524 A20 2.06166 -0.01691 0.00000 -0.01023 -0.01043 2.05123 A21 2.09283 -0.00439 0.00000 -0.00680 -0.00651 2.08632 A22 2.06621 -0.00847 0.00000 -0.01349 -0.01386 2.05235 A23 2.10795 0.00838 0.00000 -0.00327 -0.00711 2.10084 A24 1.43300 0.05553 0.00000 0.06139 0.06127 1.49427 A25 2.10012 -0.00360 0.00000 0.00257 0.00104 2.10117 A26 1.83782 -0.03409 0.00000 -0.01341 -0.01409 1.82373 A27 1.56684 0.00595 0.00000 0.04886 0.05042 1.61726 A28 1.98767 -0.02057 0.00000 0.01602 0.01578 2.00345 A29 1.68933 0.11011 0.00000 0.07721 0.07738 1.76671 A30 2.62056 0.01959 0.00000 0.04746 0.04639 2.66694 A31 1.68760 -0.04745 0.00000 -0.07507 -0.07329 1.61431 A32 1.91625 0.03155 0.00000 0.02907 0.02822 1.94447 A33 2.23023 0.00620 0.00000 -0.00054 -0.00181 2.22842 D1 0.00031 -0.00009 0.00000 0.00028 0.00028 0.00058 D2 -3.14123 -0.00027 0.00000 0.00034 0.00034 -3.14088 D3 3.14156 0.00029 0.00000 -0.00007 -0.00007 3.14149 D4 0.00003 0.00011 0.00000 -0.00000 -0.00000 0.00002 D5 -0.00103 0.00028 0.00000 -0.00078 -0.00078 -0.00181 D6 -3.14145 0.00080 0.00000 -0.00032 -0.00032 3.14142 D7 3.14090 -0.00010 0.00000 -0.00043 -0.00043 3.14047 D8 0.00049 0.00042 0.00000 0.00003 0.00003 0.00051 D9 0.00026 -0.00020 0.00000 0.00026 0.00026 0.00052 D10 -3.14132 -0.00007 0.00000 0.00021 0.00021 -3.14110 D11 -3.14140 -0.00003 0.00000 0.00020 0.00020 -3.14120 D12 0.00022 0.00011 0.00000 0.00015 0.00015 0.00037 D13 -0.00009 0.00031 0.00000 -0.00030 -0.00030 -0.00039 D14 -3.14117 0.00016 0.00000 0.00005 0.00005 -3.14113 D15 3.14148 0.00017 0.00000 -0.00025 -0.00025 3.14123 D16 0.00040 0.00003 0.00000 0.00010 0.00010 0.00049 D17 -0.00063 -0.00011 0.00000 -0.00020 -0.00020 -0.00083 D18 3.14118 -0.00053 0.00000 0.00003 0.00002 3.14121 D19 3.14045 0.00003 0.00000 -0.00054 -0.00054 3.13991 D20 -0.00092 -0.00038 0.00000 -0.00032 -0.00032 -0.00124 D21 0.00119 -0.00018 0.00000 0.00074 0.00074 0.00193 D22 -3.14158 -0.00070 0.00000 0.00028 0.00028 -3.14131 D23 -3.14062 0.00024 0.00000 0.00051 0.00051 -3.14011 D24 -0.00021 -0.00028 0.00000 0.00005 0.00005 -0.00016 D25 3.12497 -0.00249 0.00000 -0.00819 -0.00842 3.11655 D26 0.00271 -0.00014 0.00000 0.00225 0.00248 0.00519 D27 -0.01641 -0.00291 0.00000 -0.00796 -0.00819 -0.02460 D28 -3.13867 -0.00056 0.00000 0.00248 0.00271 -3.13596 D29 2.42103 -0.00700 0.00000 -0.02603 -0.02594 2.39509 D30 -0.57804 0.02269 0.00000 0.08671 0.08618 -0.49187 D31 -2.06148 -0.01660 0.00000 -0.00899 -0.01024 -2.07172 D32 -0.74023 -0.00952 0.00000 -0.03668 -0.03708 -0.77731 D33 2.54388 0.02016 0.00000 0.07606 0.07503 2.61891 D34 1.06044 -0.01912 0.00000 -0.01964 -0.02138 1.03906 D35 3.09474 -0.01933 0.00000 0.04255 0.04125 3.13598 D36 -0.02793 -0.01732 0.00000 0.05249 0.05149 0.02356 D37 -1.07617 0.01077 0.00000 0.03066 0.02990 -1.04627 D38 0.97222 0.01560 0.00000 0.03137 0.03026 1.00248 D39 3.09271 0.00816 0.00000 0.04743 0.04514 3.13785 D40 -1.21907 0.01768 0.00000 -0.02677 -0.02633 -1.24540 D41 -2.52731 -0.00517 0.00000 -0.02459 -0.02467 -2.55198 D42 1.08908 -0.01627 0.00000 -0.01544 -0.01351 1.07557 D43 0.10745 0.03200 0.00000 0.04066 0.03940 0.14685 D44 -2.78987 0.02094 0.00000 0.02709 0.02646 -2.76341 Item Value Threshold Converged? Maximum Force 0.110112 0.000450 NO RMS Force 0.020368 0.000300 NO Maximum Displacement 0.202775 0.001800 NO RMS Displacement 0.041281 0.001200 NO Predicted change in Energy=-3.093053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020984 0.017554 0.021398 2 6 0 0.022264 0.040933 1.426217 3 6 0 1.239767 0.034087 2.130401 4 6 0 2.454013 0.004556 1.431672 5 6 0 2.458545 -0.018872 0.019920 6 6 0 1.234845 -0.013380 -0.681384 7 1 0 1.229049 -0.031519 -1.766064 8 6 0 3.761229 -0.049861 -0.718196 9 6 0 3.842179 -0.102942 -2.097848 10 1 0 4.577455 0.530293 -2.582721 11 1 0 3.048414 -0.566651 -2.677327 12 8 0 4.875153 -0.060078 0.003535 13 1 0 3.395425 -0.001250 1.971491 14 1 0 1.239510 0.051717 3.216391 15 1 0 -0.918483 0.064212 1.969173 16 1 0 -0.919550 0.022762 -0.521735 17 1 0 5.837863 -0.089535 -0.604449 18 8 0 5.806507 -1.451600 -1.119242 19 1 0 6.239236 -2.295435 -1.406088 20 1 0 4.431147 -1.190271 -1.925767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405015 0.000000 3 C 2.435898 1.406497 0.000000 4 C 2.812237 2.432027 1.401245 0.000000 5 C 2.437834 2.813666 2.437695 1.411953 0.000000 6 C 1.402967 2.432136 2.812190 2.439610 1.410426 7 H 2.157973 3.413537 3.897032 3.424522 2.168308 8 C 3.813264 4.311219 3.805171 2.516686 1.497585 9 C 4.371185 5.199182 4.966832 3.794216 2.531097 10 H 5.273117 6.087760 5.796542 4.571734 3.400750 11 H 4.097529 5.134766 5.171686 4.190878 2.814809 12 O 4.854823 5.058138 4.212892 2.811703 2.417015 13 H 3.897444 3.417209 2.161796 1.085217 2.164875 14 H 3.419643 2.164839 1.086133 2.159274 3.421762 15 H 2.163008 1.086438 2.164473 3.415581 3.900104 16 H 1.086105 2.163761 3.420030 3.898340 3.421499 17 H 5.851430 6.161316 5.351371 3.950327 3.437240 18 O 6.077150 6.493419 5.798497 4.457215 3.815658 19 H 6.786331 7.220201 6.551955 5.260299 4.637872 20 H 4.969892 5.673615 5.304381 4.075422 3.008161 6 7 8 9 10 6 C 0.000000 7 H 1.084847 0.000000 8 C 2.526916 2.740493 0.000000 9 C 2.968600 2.635078 1.383044 0.000000 10 H 3.883774 3.492046 2.116425 1.084766 0.000000 11 H 2.752986 2.104010 2.147876 1.086685 1.884198 12 O 3.704476 4.052946 1.327338 2.341940 2.669435 13 H 3.421403 4.320118 2.714884 4.095053 4.735038 14 H 3.898321 4.983161 4.674437 5.919370 6.708249 15 H 3.415889 4.309647 5.397654 6.263586 7.151385 16 H 2.160605 2.483501 4.685464 5.017370 5.892564 17 H 4.604291 4.753302 2.080125 2.492623 2.426185 18 O 4.812514 4.836128 2.511747 2.575875 2.753224 19 H 5.547693 5.509707 3.414135 3.321361 3.482918 20 H 3.626280 3.409053 1.790964 1.248511 1.847522 11 12 13 14 15 11 H 0.000000 12 O 3.283384 0.000000 13 H 4.695913 2.462907 0.000000 14 H 6.196000 4.853127 2.490090 0.000000 15 H 6.142005 6.119265 4.314405 2.492517 0.000000 16 H 4.553979 5.819052 4.983549 4.316939 2.491253 17 H 3.507917 1.139000 3.550883 5.980269 7.231555 18 O 3.289048 2.016031 4.179649 6.474190 7.553905 19 H 3.845267 2.973983 4.975800 7.202339 8.257921 20 H 1.692836 2.279624 4.204178 6.178257 6.735193 16 17 18 19 20 16 H 0.000000 17 H 6.758852 0.000000 18 O 6.911628 1.456439 0.000000 19 H 7.576565 2.381117 0.990753 0.000000 20 H 5.663278 2.221790 1.615671 2.181889 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.498983 1.118761 0.188683 2 6 0 3.107771 -0.147313 0.211040 3 6 0 2.328165 -1.307413 0.054140 4 6 0 0.942457 -1.202279 -0.125436 5 6 0 0.325501 0.067535 -0.148860 6 6 0 1.111655 1.227662 0.010421 7 1 0 0.645863 2.207284 -0.006018 8 6 0 -1.156062 0.169982 -0.341825 9 6 0 -1.831619 1.376800 -0.346627 10 1 0 -2.598327 1.520392 -1.100456 11 1 0 -1.446528 2.224220 0.214149 12 8 0 -1.836513 -0.961393 -0.478955 13 1 0 0.337543 -2.095108 -0.246401 14 1 0 2.799827 -2.285626 0.072052 15 1 0 4.182116 -0.230203 0.349826 16 1 0 3.101595 2.014175 0.309998 17 1 0 -2.959393 -0.829584 -0.617117 18 8 0 -3.360926 -0.402726 0.716217 19 1 0 -3.997862 -0.362188 1.474017 20 1 0 -2.446424 0.927185 0.642635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1572982 0.7543764 0.6408657 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 501.9890754075 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.48D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000078 0.002437 -0.001093 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. SCF Done: E(RB3LYP) = -461.326185688 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.17557082D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.43D+02 7.86D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.98D+01 1.19D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.57D-01 1.02D-01. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.85D-03 3.66D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 3.69D-06 1.97D-04. 57 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 5.50D-09 1.02D-05. 17 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 6.23D-12 2.97D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 8.92D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.30D-15 Solved reduced A of dimension 377 with 63 vectors. Isotropic polarizability for W= 0.000000 120.93 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009686860 -0.000536826 0.004757775 2 6 0.008634244 -0.000309905 -0.005033170 3 6 0.000855013 0.000516063 -0.011101853 4 6 -0.010559897 -0.000749386 -0.000439915 5 6 0.010337754 -0.008326007 0.002867908 6 6 -0.003487954 0.000580489 0.010048562 7 1 -0.000538376 0.001121660 0.003103756 8 6 0.015046320 0.027395327 0.065186135 9 6 0.006092601 -0.047054543 -0.029630930 10 1 -0.000158718 -0.006036058 -0.003327182 11 1 -0.011246702 0.024373429 -0.001468091 12 8 -0.049421063 0.067175717 -0.008133407 13 1 -0.001695893 -0.000318825 -0.002590381 14 1 0.000170675 0.000033995 -0.002295879 15 1 0.001849764 0.000060615 -0.001147148 16 1 0.002120301 0.000008181 0.000942829 17 1 -0.046055283 -0.036961441 0.015154710 18 8 0.048104282 -0.066451542 -0.040746483 19 1 -0.001910647 0.024943981 0.002963585 20 1 0.022176721 0.020535075 0.000889179 ------------------------------------------------------------------- Cartesian Forces: Max 0.067175717 RMS 0.022579545 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086566764 RMS 0.015652858 Search for a saddle point. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.07139 -0.01275 -0.00513 0.00175 0.00492 Eigenvalues --- 0.01260 0.01511 0.01649 0.01707 0.02107 Eigenvalues --- 0.02264 0.02396 0.02511 0.02672 0.02718 Eigenvalues --- 0.02747 0.03020 0.03447 0.03816 0.05356 Eigenvalues --- 0.07301 0.07612 0.08517 0.10680 0.11219 Eigenvalues --- 0.11545 0.12229 0.12472 0.12640 0.14207 Eigenvalues --- 0.17657 0.18458 0.18802 0.19267 0.20339 Eigenvalues --- 0.24386 0.26914 0.30627 0.33632 0.34776 Eigenvalues --- 0.34937 0.35050 0.35242 0.35391 0.35729 Eigenvalues --- 0.36606 0.38502 0.39460 0.40495 0.42514 Eigenvalues --- 0.42606 0.43796 0.46640 0.47801 Eigenvectors required to have negative eigenvalues: R19 R21 R18 R17 A30 1 -0.63952 0.44649 0.43107 -0.24302 -0.20453 A32 A33 D29 D32 A29 1 0.13063 -0.10665 -0.09616 -0.09593 0.09450 RFO step: Lambda0=3.089934850D-04 Lambda=-7.37622287D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.05445194 RMS(Int)= 0.02856504 Iteration 2 RMS(Cart)= 0.01431431 RMS(Int)= 0.00833261 Iteration 3 RMS(Cart)= 0.00375067 RMS(Int)= 0.00603932 Iteration 4 RMS(Cart)= 0.00015085 RMS(Int)= 0.00603665 Iteration 5 RMS(Cart)= 0.00000480 RMS(Int)= 0.00603665 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00603665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65509 -0.01240 0.00000 -0.01367 -0.01366 2.64143 R2 2.65122 -0.01346 0.00000 -0.01652 -0.01652 2.63471 R3 2.05244 -0.00231 0.00000 -0.00310 -0.00310 2.04934 R4 2.65789 -0.01231 0.00000 -0.01410 -0.01410 2.64380 R5 2.05307 -0.00217 0.00000 -0.00282 -0.00282 2.05025 R6 2.64797 -0.01367 0.00000 -0.01618 -0.01618 2.63178 R7 2.05249 -0.00229 0.00000 -0.00307 -0.00307 2.04942 R8 2.66821 -0.01022 0.00000 -0.00989 -0.00989 2.65832 R9 2.05076 -0.00276 0.00000 -0.00395 -0.00395 2.04681 R10 2.66532 -0.00984 0.00000 -0.01049 -0.01049 2.65482 R11 2.83003 -0.01571 0.00000 -0.02882 -0.02882 2.80121 R12 2.05006 -0.00312 0.00000 -0.00378 -0.00378 2.04628 R13 2.61357 0.04434 0.00000 0.04606 0.03918 2.65275 R14 2.50831 -0.05563 0.00000 -0.05585 -0.06259 2.44571 R15 2.04991 -0.00214 0.00000 -0.00239 -0.00239 2.04752 R16 2.05354 -0.00140 0.00000 -0.00411 -0.00411 2.04943 R17 2.35934 0.00918 0.00000 -0.00616 -0.00768 2.35167 R18 2.15240 0.00684 0.00000 -0.08116 -0.07959 2.07281 R19 2.75227 0.03051 0.00000 0.04768 0.05446 2.80673 R20 1.87225 -0.02294 0.00000 -0.03315 -0.03315 1.83910 R21 3.05317 0.00096 0.00000 -0.06251 -0.05716 2.99602 A1 2.09490 0.00049 0.00000 -0.00000 -0.00000 2.09489 A2 2.09522 0.00001 0.00000 0.00053 0.00053 2.09575 A3 2.09307 -0.00049 0.00000 -0.00053 -0.00053 2.09254 A4 2.09590 0.00005 0.00000 0.00039 0.00039 2.09629 A5 2.09354 -0.00009 0.00000 -0.00036 -0.00036 2.09318 A6 2.09375 0.00005 0.00000 -0.00003 -0.00003 2.09372 A7 2.09504 0.00023 0.00000 0.00022 0.00022 2.09525 A8 2.09476 0.00006 0.00000 0.00039 0.00039 2.09515 A9 2.09339 -0.00029 0.00000 -0.00061 -0.00061 2.09278 A10 2.09637 0.00058 0.00000 0.00114 0.00114 2.09751 A11 2.09878 0.00115 0.00000 0.00313 0.00313 2.10191 A12 2.08804 -0.00174 0.00000 -0.00427 -0.00427 2.08377 A13 2.08783 -0.00152 0.00000 -0.00328 -0.00328 2.08455 A14 2.08971 -0.00215 0.00000 -0.00335 -0.00335 2.08636 A15 2.10564 0.00367 0.00000 0.00663 0.00663 2.11227 A16 2.09633 0.00017 0.00000 0.00155 0.00154 2.09788 A17 2.09047 -0.00067 0.00000 -0.00168 -0.00167 2.08879 A18 2.09638 0.00050 0.00000 0.00013 0.00013 2.09651 A19 2.14524 0.01559 0.00000 0.02079 0.02294 2.16818 A20 2.05123 -0.01219 0.00000 -0.01789 -0.01590 2.03533 A21 2.08632 -0.00347 0.00000 -0.00298 -0.00714 2.07918 A22 2.05235 -0.00578 0.00000 -0.01343 -0.01236 2.03999 A23 2.10084 0.00293 0.00000 -0.00352 -0.00979 2.09105 A24 1.49427 0.04271 0.00000 0.06385 0.05955 1.55382 A25 2.10117 -0.00326 0.00000 -0.01201 -0.01368 2.08748 A26 1.82373 -0.02755 0.00000 -0.04517 -0.04573 1.77800 A27 1.61726 0.00979 0.00000 0.09312 0.09712 1.71438 A28 2.00345 -0.01611 0.00000 -0.06167 -0.05768 1.94577 A29 1.76671 0.08657 0.00000 0.16708 0.17676 1.94347 A30 2.66694 0.01345 0.00000 -0.02189 -0.04962 2.61733 A31 1.61431 -0.03486 0.00000 -0.10776 -0.11563 1.49869 A32 1.94447 0.02372 0.00000 -0.00246 -0.04395 1.90052 A33 2.22842 0.00392 0.00000 0.07459 0.08255 2.31097 D1 0.00058 -0.00008 0.00000 -0.00109 -0.00109 -0.00050 D2 -3.14088 -0.00022 0.00000 -0.00149 -0.00149 3.14081 D3 3.14149 0.00024 0.00000 0.00081 0.00081 -3.14088 D4 0.00002 0.00009 0.00000 0.00041 0.00041 0.00043 D5 -0.00181 0.00024 0.00000 0.00240 0.00240 0.00059 D6 3.14142 0.00068 0.00000 0.00385 0.00385 -3.13791 D7 3.14047 -0.00008 0.00000 0.00050 0.00050 3.14097 D8 0.00051 0.00036 0.00000 0.00196 0.00196 0.00247 D9 0.00052 -0.00017 0.00000 -0.00113 -0.00113 -0.00061 D10 -3.14110 -0.00005 0.00000 0.00044 0.00044 -3.14066 D11 -3.14120 -0.00003 0.00000 -0.00072 -0.00073 3.14126 D12 0.00037 0.00009 0.00000 0.00084 0.00084 0.00121 D13 -0.00039 0.00026 0.00000 0.00202 0.00202 0.00163 D14 -3.14113 0.00016 0.00000 0.00281 0.00281 -3.13831 D15 3.14123 0.00014 0.00000 0.00046 0.00046 -3.14150 D16 0.00049 0.00004 0.00000 0.00125 0.00125 0.00174 D17 -0.00083 -0.00009 0.00000 -0.00071 -0.00071 -0.00154 D18 3.14121 -0.00044 0.00000 -0.00232 -0.00232 3.13889 D19 3.13991 0.00000 0.00000 -0.00149 -0.00149 3.13842 D20 -0.00124 -0.00035 0.00000 -0.00310 -0.00310 -0.00434 D21 0.00193 -0.00015 0.00000 -0.00150 -0.00150 0.00043 D22 -3.14131 -0.00060 0.00000 -0.00296 -0.00296 3.13891 D23 -3.14011 0.00020 0.00000 0.00013 0.00013 -3.13998 D24 -0.00016 -0.00025 0.00000 -0.00134 -0.00133 -0.00149 D25 3.11655 -0.00260 0.00000 -0.00782 -0.00822 3.10833 D26 0.00519 0.00019 0.00000 -0.00448 -0.00408 0.00110 D27 -0.02460 -0.00295 0.00000 -0.00945 -0.00985 -0.03445 D28 -3.13596 -0.00016 0.00000 -0.00611 -0.00572 3.14151 D29 2.39509 -0.00638 0.00000 -0.02609 -0.02580 2.36929 D30 -0.49187 0.02054 0.00000 0.10113 0.09934 -0.39252 D31 -2.07172 -0.01561 0.00000 -0.04463 -0.04744 -2.11916 D32 -0.77731 -0.00936 0.00000 -0.02973 -0.03016 -0.80748 D33 2.61891 0.01757 0.00000 0.09749 0.09498 2.71389 D34 1.03906 -0.01859 0.00000 -0.04827 -0.05180 0.98726 D35 3.13598 -0.01666 0.00000 -0.07328 -0.07716 3.05882 D36 0.02356 -0.01432 0.00000 -0.07050 -0.07380 -0.05024 D37 -1.04627 0.00803 0.00000 0.07774 0.07672 -0.96955 D38 1.00248 0.01148 0.00000 0.07776 0.07513 1.07761 D39 3.13785 0.00530 0.00000 0.08644 0.08151 -3.06382 D40 -1.24540 0.01425 0.00000 0.01544 0.01045 -1.23494 D41 -2.55198 -0.00334 0.00000 -0.48652 -0.47019 -3.02217 D42 1.07557 -0.00957 0.00000 0.06486 0.06359 1.13916 D43 0.14685 0.02351 0.00000 -0.04097 -0.03154 0.11531 D44 -2.76341 0.01676 0.00000 0.21473 0.20474 -2.55867 Item Value Threshold Converged? Maximum Force 0.086567 0.000450 NO RMS Force 0.015653 0.000300 NO Maximum Displacement 0.373673 0.001800 NO RMS Displacement 0.063514 0.001200 NO Predicted change in Energy=-3.880577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023300 0.012497 0.028261 2 6 0 0.021110 0.056292 1.425357 3 6 0 1.230176 0.062112 2.129226 4 6 0 2.439148 0.023530 1.438968 5 6 0 2.449615 -0.019414 0.032942 6 6 0 1.231380 -0.024882 -0.666730 7 1 0 1.226519 -0.055263 -1.749138 8 6 0 3.744583 -0.056671 -0.687466 9 6 0 3.869571 -0.139280 -2.083223 10 1 0 4.599738 0.511708 -2.549109 11 1 0 3.053151 -0.538704 -2.674901 12 8 0 4.814007 -0.048400 0.041408 13 1 0 3.378758 0.024727 1.977755 14 1 0 1.227230 0.095234 3.213223 15 1 0 -0.919896 0.086074 1.964545 16 1 0 -0.914191 0.008669 -0.516859 17 1 0 5.717667 -0.162031 -0.569856 18 8 0 5.829292 -1.537275 -1.119611 19 1 0 6.336025 -2.212472 -1.603827 20 1 0 4.518366 -1.191732 -1.941587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397784 0.000000 3 C 2.423440 1.399037 0.000000 4 C 2.797595 2.418298 1.392681 0.000000 5 C 2.426529 2.800390 2.426538 1.406721 0.000000 6 C 1.394226 2.418299 2.797309 2.427964 1.404873 7 H 2.147435 3.397481 3.880142 3.411846 2.161725 8 C 3.790118 4.282643 3.777580 2.496460 1.482335 9 C 4.390353 5.211433 4.975108 3.805056 2.551235 10 H 5.275967 6.080099 5.782984 4.561932 3.401780 11 H 4.097671 5.134142 5.173380 4.197264 2.822469 12 O 4.791112 4.989803 4.149101 2.756502 2.364585 13 H 3.880692 3.402931 2.154240 1.083125 2.155818 14 H 3.405917 2.157013 1.084507 2.149853 3.409041 15 H 2.155047 1.084944 2.156502 3.400488 3.885334 16 H 1.084464 2.156215 3.406308 3.882057 3.408557 17 H 5.728352 6.039810 5.241456 3.849480 3.326240 18 O 6.117920 6.538447 5.853619 4.524988 3.880013 19 H 6.889463 7.362160 6.721541 5.426229 4.753178 20 H 5.053325 5.754928 5.381064 4.150682 3.090765 6 7 8 9 10 6 C 0.000000 7 H 1.082845 0.000000 8 C 2.513490 2.732727 0.000000 9 C 2.996597 2.665407 1.403776 0.000000 10 H 3.895781 3.512835 2.126043 1.083503 0.000000 11 H 2.759641 2.104124 2.158781 1.084510 1.873798 12 O 3.652017 4.009510 1.294215 2.326860 2.659024 13 H 3.406904 4.304447 2.691441 4.093817 4.713855 14 H 3.881814 4.964643 4.644946 5.923623 6.689673 15 H 3.400575 4.291680 5.367579 6.274887 7.142870 16 H 2.151061 2.470878 4.662355 5.035848 5.898008 17 H 4.489429 4.644622 1.979392 2.388778 2.370893 18 O 4.861402 4.876288 2.593250 2.592961 2.784528 19 H 5.632149 5.548128 3.493246 3.257506 3.365919 20 H 3.713635 3.487815 1.860087 1.244448 1.810362 11 12 13 14 15 11 H 0.000000 12 O 3.274041 0.000000 13 H 4.697944 2.411374 0.000000 14 H 6.197248 4.790200 2.482021 0.000000 15 H 6.140026 6.049312 4.299112 2.483834 0.000000 16 H 4.549348 5.755621 4.965156 4.301941 2.482618 17 H 3.416540 1.096886 3.463480 5.877236 7.109289 18 O 3.335120 2.143716 4.247192 6.528209 7.595974 19 H 3.837442 3.115534 5.155407 7.391162 8.406247 20 H 1.763817 2.308004 4.259075 6.249795 6.816550 16 17 18 19 20 16 H 0.000000 17 H 6.634266 0.000000 18 O 6.944625 1.485256 0.000000 19 H 7.660327 2.378187 0.973209 0.000000 20 H 5.743126 2.092906 1.585425 2.111842 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486576 1.126004 0.200079 2 6 0 3.101023 -0.129234 0.225201 3 6 0 2.335324 -1.288810 0.062738 4 6 0 0.958388 -1.194840 -0.123744 5 6 0 0.332874 0.064853 -0.151447 6 6 0 1.108576 1.224651 0.012321 7 1 0 0.638921 2.200099 -0.009608 8 6 0 -1.133130 0.148556 -0.354285 9 6 0 -1.862177 1.348155 -0.360458 10 1 0 -2.604894 1.466076 -1.140486 11 1 0 -1.460163 2.225889 0.133638 12 8 0 -1.763826 -0.972677 -0.495894 13 1 0 0.359231 -2.088680 -0.247120 14 1 0 2.813035 -2.262219 0.083273 15 1 0 4.173558 -0.204113 0.370688 16 1 0 3.080680 2.024555 0.325406 17 1 0 -2.848184 -0.818801 -0.556293 18 8 0 -3.409928 -0.407460 0.755663 19 1 0 -4.179142 -0.209361 1.317982 20 1 0 -2.547739 0.911638 0.581938 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1719725 0.7502122 0.6401785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 502.6017169877 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.31D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004485 0.002620 -0.002701 Ang= 0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.364929093 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.18374682D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.53D+02 8.33D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.96D+01 1.47D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.51D-01 8.16D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 2.07D-03 4.11D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.17D-06 2.20D-04. 58 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 5.83D-09 1.07D-05. 16 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 6.67D-12 3.37D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 8.12D-15 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 377 with 63 vectors. Isotropic polarizability for W= 0.000000 120.15 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004312319 -0.000371547 0.002201010 2 6 0.003774114 -0.000181107 -0.002252517 3 6 0.000446727 0.000388668 -0.005111576 4 6 -0.005130825 -0.000644538 0.000123164 5 6 0.005237798 -0.006582572 0.001072387 6 6 -0.001708611 0.000660157 0.004815068 7 1 -0.000273247 0.000884345 0.001407667 8 6 -0.001665792 0.019097855 0.031431566 9 6 0.003757409 -0.040343726 -0.016212834 10 1 -0.000915900 -0.002348370 -0.003162961 11 1 -0.008018434 0.019683693 -0.000967763 12 8 -0.013529708 0.044055799 -0.005789698 13 1 -0.000800843 -0.000348078 -0.001286643 14 1 0.000099409 0.000028108 -0.001082941 15 1 0.000883499 0.000051101 -0.000548373 16 1 0.001005517 -0.000023342 0.000437533 17 1 -0.029408225 -0.031553405 0.013124775 18 8 0.025441791 -0.031368293 -0.024810366 19 1 0.000201163 0.012322772 0.002784962 20 1 0.016291836 0.016592481 0.003827541 ------------------------------------------------------------------- Cartesian Forces: Max 0.044055799 RMS 0.013591951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052288366 RMS 0.008799541 Search for a saddle point. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.05201 -0.00720 0.00114 0.00197 0.00481 Eigenvalues --- 0.01136 0.01515 0.01663 0.01727 0.02132 Eigenvalues --- 0.02287 0.02443 0.02569 0.02612 0.02747 Eigenvalues --- 0.02765 0.02843 0.03262 0.03974 0.04680 Eigenvalues --- 0.07182 0.07594 0.08364 0.10850 0.11411 Eigenvalues --- 0.11702 0.12350 0.12633 0.12849 0.14923 Eigenvalues --- 0.18242 0.19255 0.19469 0.19535 0.21420 Eigenvalues --- 0.26004 0.27949 0.30317 0.31802 0.35199 Eigenvalues --- 0.35294 0.35406 0.35554 0.35586 0.36234 Eigenvalues --- 0.36804 0.39594 0.40164 0.42708 0.44398 Eigenvalues --- 0.44445 0.48778 0.49181 0.50455 Eigenvectors required to have negative eigenvalues: R19 R21 R18 R17 A30 1 0.60396 -0.55356 -0.31187 0.28132 0.16251 A29 A33 D29 D32 D44 1 -0.13488 0.12791 0.12427 0.11681 -0.11238 RFO step: Lambda0=9.996042345D-04 Lambda=-4.08762731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.04127659 RMS(Int)= 0.00677391 Iteration 2 RMS(Cart)= 0.00478283 RMS(Int)= 0.00281169 Iteration 3 RMS(Cart)= 0.00009225 RMS(Int)= 0.00280964 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00280964 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00280964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64143 -0.00573 0.00000 -0.00481 -0.00481 2.63662 R2 2.63471 -0.00606 0.00000 -0.00607 -0.00607 2.62864 R3 2.04934 -0.00109 0.00000 -0.00115 -0.00115 2.04818 R4 2.64380 -0.00560 0.00000 -0.00527 -0.00527 2.63852 R5 2.05025 -0.00104 0.00000 -0.00113 -0.00113 2.04912 R6 2.63178 -0.00622 0.00000 -0.00558 -0.00558 2.62620 R7 2.04942 -0.00108 0.00000 -0.00114 -0.00114 2.04828 R8 2.65832 -0.00444 0.00000 -0.00348 -0.00348 2.65483 R9 2.04681 -0.00134 0.00000 -0.00157 -0.00157 2.04524 R10 2.65482 -0.00436 0.00000 -0.00354 -0.00354 2.65128 R11 2.80121 -0.00712 0.00000 -0.01221 -0.01221 2.78900 R12 2.04628 -0.00143 0.00000 -0.00121 -0.00121 2.04507 R13 2.65275 0.02425 0.00000 0.01178 0.00812 2.66087 R14 2.44571 -0.02012 0.00000 -0.00006 -0.00247 2.44324 R15 2.04752 -0.00067 0.00000 0.00058 0.00058 2.04810 R16 2.04943 -0.00069 0.00000 -0.00287 -0.00287 2.04656 R17 2.35167 0.00386 0.00000 0.05183 0.05199 2.40366 R18 2.07281 0.00194 0.00000 -0.03202 -0.03009 2.04272 R19 2.80673 0.01554 0.00000 0.00652 0.00849 2.81522 R20 1.83910 -0.00983 0.00000 -0.00987 -0.00987 1.82923 R21 2.99602 0.00019 0.00000 -0.17201 -0.16998 2.82604 A1 2.09489 0.00025 0.00000 0.00018 0.00017 2.09507 A2 2.09575 0.00001 0.00000 0.00022 0.00022 2.09597 A3 2.09254 -0.00025 0.00000 -0.00039 -0.00039 2.09215 A4 2.09629 -0.00008 0.00000 -0.00047 -0.00047 2.09581 A5 2.09318 0.00001 0.00000 0.00016 0.00017 2.09335 A6 2.09372 0.00008 0.00000 0.00031 0.00031 2.09403 A7 2.09525 0.00019 0.00000 0.00039 0.00039 2.09564 A8 2.09515 0.00001 0.00000 0.00012 0.00012 2.09526 A9 2.09278 -0.00019 0.00000 -0.00051 -0.00051 2.09228 A10 2.09751 0.00042 0.00000 0.00093 0.00093 2.09844 A11 2.10191 0.00054 0.00000 0.00135 0.00135 2.10326 A12 2.08377 -0.00096 0.00000 -0.00228 -0.00228 2.08149 A13 2.08455 -0.00107 0.00000 -0.00229 -0.00229 2.08226 A14 2.08636 -0.00074 0.00000 0.00035 0.00035 2.08671 A15 2.11227 0.00181 0.00000 0.00194 0.00193 2.11421 A16 2.09788 0.00030 0.00000 0.00127 0.00127 2.09914 A17 2.08879 -0.00045 0.00000 -0.00047 -0.00047 2.08832 A18 2.09651 0.00015 0.00000 -0.00080 -0.00080 2.09571 A19 2.16818 0.00804 0.00000 0.01284 0.01434 2.18252 A20 2.03533 -0.00425 0.00000 -0.00489 -0.00336 2.03196 A21 2.07918 -0.00385 0.00000 -0.00827 -0.01134 2.06784 A22 2.03999 -0.00355 0.00000 -0.00451 -0.00491 2.03508 A23 2.09105 -0.00026 0.00000 -0.00143 -0.00249 2.08856 A24 1.55382 0.02325 0.00000 0.02110 0.01843 1.57225 A25 2.08748 -0.00291 0.00000 -0.01715 -0.01740 2.07008 A26 1.77800 -0.01626 0.00000 -0.04103 -0.04010 1.73790 A27 1.71438 0.01107 0.00000 0.07996 0.08072 1.79510 A28 1.94577 -0.00863 0.00000 -0.04341 -0.04098 1.90478 A29 1.94347 0.05229 0.00000 0.13620 0.14061 2.08408 A30 2.61733 0.00358 0.00000 -0.10881 -0.11382 2.50351 A31 1.49869 -0.01739 0.00000 -0.05871 -0.06387 1.43482 A32 1.90052 0.01339 0.00000 -0.01472 -0.03533 1.86520 A33 2.31097 0.00527 0.00000 0.09953 0.10470 2.41568 D1 -0.00050 -0.00008 0.00000 -0.00103 -0.00103 -0.00153 D2 3.14081 -0.00018 0.00000 -0.00171 -0.00171 3.13911 D3 -3.14088 0.00017 0.00000 0.00116 0.00116 -3.13973 D4 0.00043 0.00007 0.00000 0.00048 0.00048 0.00091 D5 0.00059 0.00022 0.00000 0.00294 0.00294 0.00352 D6 -3.13791 0.00054 0.00000 0.00520 0.00520 -3.13272 D7 3.14097 -0.00002 0.00000 0.00076 0.00076 -3.14146 D8 0.00247 0.00030 0.00000 0.00302 0.00302 0.00549 D9 -0.00061 -0.00014 0.00000 -0.00149 -0.00149 -0.00209 D10 -3.14066 -0.00003 0.00000 0.00002 0.00002 -3.14064 D11 3.14126 -0.00004 0.00000 -0.00081 -0.00081 3.14046 D12 0.00121 0.00007 0.00000 0.00070 0.00070 0.00191 D13 0.00163 0.00021 0.00000 0.00208 0.00208 0.00371 D14 -3.13831 0.00018 0.00000 0.00277 0.00277 -3.13554 D15 -3.14150 0.00010 0.00000 0.00058 0.00058 -3.14092 D16 0.00174 0.00006 0.00000 0.00127 0.00127 0.00301 D17 -0.00154 -0.00007 0.00000 -0.00018 -0.00019 -0.00172 D18 3.13889 -0.00034 0.00000 -0.00315 -0.00315 3.13574 D19 3.13842 -0.00003 0.00000 -0.00086 -0.00086 3.13756 D20 -0.00434 -0.00030 0.00000 -0.00383 -0.00382 -0.00816 D21 0.00043 -0.00015 0.00000 -0.00233 -0.00233 -0.00190 D22 3.13891 -0.00047 0.00000 -0.00460 -0.00460 3.13432 D23 -3.13998 0.00013 0.00000 0.00069 0.00069 -3.13929 D24 -0.00149 -0.00019 0.00000 -0.00158 -0.00158 -0.00307 D25 3.10833 -0.00227 0.00000 -0.02338 -0.02351 3.08482 D26 0.00110 0.00006 0.00000 -0.01257 -0.01244 -0.01134 D27 -0.03445 -0.00255 0.00000 -0.02640 -0.02654 -0.06099 D28 3.14151 -0.00022 0.00000 -0.01559 -0.01546 3.12604 D29 2.36929 -0.00463 0.00000 -0.00791 -0.00738 2.36191 D30 -0.39252 0.01490 0.00000 0.06077 0.06041 -0.33212 D31 -2.11916 -0.01128 0.00000 -0.04364 -0.04348 -2.16263 D32 -0.80748 -0.00701 0.00000 -0.01890 -0.01850 -0.82598 D33 2.71389 0.01252 0.00000 0.04978 0.04929 2.76318 D34 0.98726 -0.01367 0.00000 -0.05463 -0.05459 0.93267 D35 3.05882 -0.01262 0.00000 -0.10180 -0.10121 2.95761 D36 -0.05024 -0.01066 0.00000 -0.09201 -0.09142 -0.14166 D37 -0.96955 0.00715 0.00000 0.05763 0.05911 -0.91044 D38 1.07761 0.00735 0.00000 0.05414 0.05439 1.13200 D39 -3.06382 0.00305 0.00000 0.05066 0.04973 -3.01408 D40 -1.23494 0.00956 0.00000 0.05219 0.05237 -1.18258 D41 -3.02217 -0.00430 0.00000 -0.22158 -0.20964 3.05137 D42 1.13916 -0.00307 0.00000 0.03415 0.02920 1.16836 D43 0.11531 0.01315 0.00000 -0.02857 -0.02453 0.09077 D44 -2.55867 0.01272 0.00000 0.14327 0.14182 -2.41685 Item Value Threshold Converged? Maximum Force 0.052288 0.000450 NO RMS Force 0.008800 0.000300 NO Maximum Displacement 0.232315 0.001800 NO RMS Displacement 0.042769 0.001200 NO Predicted change in Energy=-1.805529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020463 0.011055 0.031778 2 6 0 0.015956 0.062153 1.426072 3 6 0 1.221817 0.075359 2.129797 4 6 0 2.429337 0.035121 1.443055 5 6 0 2.443323 -0.014471 0.039124 6 6 0 1.226845 -0.024987 -0.659790 7 1 0 1.223129 -0.056212 -1.741536 8 6 0 3.734251 -0.049272 -0.675370 9 6 0 3.883312 -0.165025 -2.070739 10 1 0 4.606150 0.493694 -2.537895 11 1 0 3.061773 -0.540425 -2.668253 12 8 0 4.798680 -0.018216 0.057870 13 1 0 3.368114 0.039400 1.981615 14 1 0 1.217711 0.114170 3.213000 15 1 0 -0.925366 0.092533 1.963470 16 1 0 -0.915498 0.002545 -0.514703 17 1 0 5.659946 -0.234762 -0.558415 18 8 0 5.823467 -1.599259 -1.133530 19 1 0 6.371967 -2.132380 -1.726763 20 1 0 4.610171 -1.196302 -1.909408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.418486 1.396247 0.000000 4 C 2.791945 2.413592 1.389726 0.000000 5 C 2.423005 2.796713 2.423027 1.404877 0.000000 6 C 1.391015 2.413434 2.791396 2.423129 1.403000 7 H 2.143729 3.391905 3.873569 3.406597 2.159019 8 C 3.780995 4.272492 3.767866 2.489507 1.475875 9 C 4.401498 5.218787 4.978538 3.807998 2.558858 10 H 5.278702 6.080226 5.780663 4.560347 3.402511 11 H 4.104127 5.138443 5.175511 4.199295 2.826481 12 O 4.778379 4.975227 4.134681 2.745063 2.355435 13 H 3.874201 3.397956 2.151706 1.082297 2.152072 14 H 3.400619 2.154073 1.083905 2.146390 3.404726 15 H 2.152363 1.084347 2.153685 3.395315 3.881060 16 H 1.083852 2.153548 3.401000 3.875797 3.404217 17 H 5.675608 5.990073 5.198043 3.809929 3.279062 18 O 6.133997 6.560414 5.884627 4.564001 3.913061 19 H 6.930251 7.426656 6.802294 5.503647 4.799806 20 H 5.127507 5.815148 5.423397 4.184668 3.144635 6 7 8 9 10 6 C 0.000000 7 H 1.082204 0.000000 8 C 2.507572 2.728093 0.000000 9 C 3.011180 2.682683 1.408074 0.000000 10 H 3.900771 3.518724 2.126975 1.083809 0.000000 11 H 2.768855 2.115154 2.159871 1.082993 1.863196 12 O 3.643225 4.002983 1.292909 2.321729 2.652756 13 H 3.400911 4.297902 2.683559 4.090085 4.707982 14 H 3.875300 4.957468 4.634555 5.924632 6.685682 15 H 3.395190 4.285467 5.356829 6.282083 7.142891 16 H 2.147427 2.466232 4.652813 5.047565 5.901113 17 H 4.439219 4.595324 1.938140 2.334184 2.357854 18 O 4.881772 4.890171 2.641438 2.588357 2.799027 19 H 5.661432 5.551686 3.521692 3.190958 3.266850 20 H 3.792152 3.577714 1.898885 1.271960 1.803080 11 12 13 14 15 11 H 0.000000 12 O 3.274339 0.000000 13 H 4.695883 2.398049 0.000000 14 H 6.198241 4.774485 2.479138 0.000000 15 H 6.144166 6.033928 4.293847 2.480842 0.000000 16 H 4.555357 5.742831 4.958053 4.296372 2.479825 17 H 3.360855 1.080962 3.432116 5.837703 7.059276 18 O 3.332185 2.229197 4.291631 6.560575 7.615795 19 H 3.791847 3.182740 5.243265 7.484290 8.474617 20 H 1.844873 2.300783 4.267286 6.282132 6.877678 16 17 18 19 20 16 H 0.000000 17 H 6.579871 0.000000 18 O 6.954307 1.489748 0.000000 19 H 7.689873 2.339437 0.967985 0.000000 20 H 5.823698 1.962592 1.495476 2.003379 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.481557 1.133242 0.202635 2 6 0 3.100870 -0.116540 0.237077 3 6 0 2.342904 -1.277893 0.075054 4 6 0 0.969413 -1.191689 -0.118414 5 6 0 0.337780 0.062612 -0.156426 6 6 0 1.107683 1.224346 0.004920 7 1 0 0.634998 2.197273 -0.028952 8 6 0 -1.120629 0.137216 -0.370169 9 6 0 -1.879178 1.323486 -0.363910 10 1 0 -2.610303 1.436207 -1.155991 11 1 0 -1.476120 2.215003 0.100435 12 8 0 -1.737659 -0.988283 -0.525548 13 1 0 0.374268 -2.087558 -0.239196 14 1 0 2.824422 -2.248574 0.102781 15 1 0 4.172299 -0.185594 0.388993 16 1 0 3.070051 2.034923 0.326662 17 1 0 -2.804095 -0.816147 -0.486049 18 8 0 -3.429683 -0.392769 0.797984 19 1 0 -4.263026 -0.109025 1.200505 20 1 0 -2.626165 0.843221 0.546717 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1663457 0.7459096 0.6391300 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 502.3607757352 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.26D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 0.004153 0.001087 -0.001490 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.383034054 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16398749D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.63D+02 9.53D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.96D+01 1.65D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.78D-01 8.28D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 2.26D-03 4.51D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.61D-06 2.15D-04. 55 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 6.62D-09 1.13D-05. 15 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 7.65D-12 3.82D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 9.08D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.79D-15 Solved reduced A of dimension 373 with 63 vectors. Isotropic polarizability for W= 0.000000 120.42 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002371647 -0.000290482 0.001235009 2 6 0.002050514 -0.000104976 -0.001218197 3 6 0.000227902 0.000338042 -0.002859967 4 6 -0.002934429 -0.000650596 0.000118817 5 6 0.003145534 -0.005296949 0.000731319 6 6 -0.000965209 0.000705322 0.002747748 7 1 -0.000153191 0.000714404 0.000758561 8 6 -0.003951957 0.014255416 0.017538101 9 6 0.001638011 -0.030412898 -0.009797620 10 1 -0.000852848 -0.001233978 -0.002498736 11 1 -0.005913739 0.015134181 -0.000864896 12 8 -0.003245967 0.031016584 -0.006403368 13 1 -0.000428479 -0.000324653 -0.000752706 14 1 0.000061990 0.000034527 -0.000605794 15 1 0.000498933 0.000042094 -0.000309795 16 1 0.000565071 -0.000041383 0.000241216 17 1 -0.020668679 -0.024438840 0.013058091 18 8 0.013732913 -0.017421051 -0.019457395 19 1 0.000563345 0.007487623 0.002184942 20 1 0.014258638 0.010487614 0.006154671 ------------------------------------------------------------------- Cartesian Forces: Max 0.031016584 RMS 0.009483054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035447704 RMS 0.005832977 Search for a saddle point. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05251 -0.00021 0.00210 0.00441 0.00474 Eigenvalues --- 0.01178 0.01527 0.01670 0.01736 0.02141 Eigenvalues --- 0.02286 0.02298 0.02456 0.02618 0.02764 Eigenvalues --- 0.02781 0.02841 0.03183 0.03734 0.04190 Eigenvalues --- 0.06911 0.07548 0.08060 0.10903 0.11460 Eigenvalues --- 0.11630 0.11846 0.12390 0.12693 0.14715 Eigenvalues --- 0.18348 0.19433 0.19569 0.19935 0.21979 Eigenvalues --- 0.26430 0.26973 0.30896 0.31829 0.35368 Eigenvalues --- 0.35426 0.35460 0.35641 0.35682 0.36450 Eigenvalues --- 0.36711 0.39531 0.40763 0.42233 0.44835 Eigenvalues --- 0.45104 0.49575 0.50968 0.51795 Eigenvectors required to have negative eigenvalues: R21 R19 R17 R18 D29 1 -0.63017 0.52293 0.35830 -0.24950 0.13436 D32 A29 A30 A33 D44 1 0.12875 -0.12813 0.12435 0.12297 -0.10588 RFO step: Lambda0=1.523186244D-04 Lambda=-2.78697684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.04323007 RMS(Int)= 0.00431274 Iteration 2 RMS(Cart)= 0.00368453 RMS(Int)= 0.00169935 Iteration 3 RMS(Cart)= 0.00002709 RMS(Int)= 0.00169909 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00169909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63662 -0.00319 0.00000 -0.00216 -0.00216 2.63446 R2 2.62864 -0.00333 0.00000 -0.00217 -0.00217 2.62646 R3 2.04818 -0.00061 0.00000 -0.00042 -0.00042 2.04776 R4 2.63852 -0.00311 0.00000 -0.00231 -0.00231 2.63622 R5 2.04912 -0.00059 0.00000 -0.00047 -0.00047 2.04865 R6 2.62620 -0.00342 0.00000 -0.00202 -0.00202 2.62418 R7 2.04828 -0.00060 0.00000 -0.00041 -0.00041 2.04787 R8 2.65483 -0.00245 0.00000 -0.00221 -0.00221 2.65262 R9 2.04524 -0.00075 0.00000 -0.00057 -0.00057 2.04467 R10 2.65128 -0.00240 0.00000 -0.00200 -0.00200 2.64928 R11 2.78900 -0.00396 0.00000 -0.00211 -0.00211 2.78689 R12 2.04507 -0.00078 0.00000 -0.00031 -0.00031 2.04476 R13 2.66087 0.01450 0.00000 0.00237 0.00040 2.66127 R14 2.44324 -0.00949 0.00000 0.00223 0.00122 2.44447 R15 2.04810 -0.00024 0.00000 0.00090 0.00090 2.04900 R16 2.04656 -0.00028 0.00000 -0.00158 -0.00158 2.04498 R17 2.40366 0.00406 0.00000 0.07022 0.07068 2.47434 R18 2.04272 0.00072 0.00000 0.02145 0.02261 2.06533 R19 2.81522 0.00946 0.00000 -0.09276 -0.09222 2.72299 R20 1.82923 -0.00514 0.00000 -0.00301 -0.00301 1.82621 R21 2.82604 -0.00238 0.00000 -0.15411 -0.15310 2.67294 A1 2.09507 0.00015 0.00000 0.00006 0.00006 2.09513 A2 2.09597 0.00001 0.00000 0.00004 0.00004 2.09601 A3 2.09215 -0.00015 0.00000 -0.00011 -0.00011 2.09204 A4 2.09581 -0.00009 0.00000 -0.00053 -0.00053 2.09528 A5 2.09335 0.00002 0.00000 0.00023 0.00023 2.09358 A6 2.09403 0.00007 0.00000 0.00030 0.00030 2.09432 A7 2.09564 0.00012 0.00000 0.00017 0.00017 2.09581 A8 2.09526 -0.00000 0.00000 -0.00003 -0.00003 2.09523 A9 2.09228 -0.00012 0.00000 -0.00014 -0.00014 2.09213 A10 2.09844 0.00028 0.00000 0.00074 0.00074 2.09918 A11 2.10326 0.00032 0.00000 0.00137 0.00137 2.10463 A12 2.08149 -0.00060 0.00000 -0.00211 -0.00211 2.07938 A13 2.08226 -0.00069 0.00000 -0.00128 -0.00128 2.08098 A14 2.08671 -0.00036 0.00000 0.00007 0.00006 2.08677 A15 2.11421 0.00105 0.00000 0.00120 0.00120 2.11541 A16 2.09914 0.00023 0.00000 0.00083 0.00083 2.09998 A17 2.08832 -0.00028 0.00000 0.00030 0.00030 2.08862 A18 2.09571 0.00005 0.00000 -0.00115 -0.00115 2.09456 A19 2.18252 0.00497 0.00000 0.00353 0.00434 2.18687 A20 2.03196 -0.00204 0.00000 0.00081 0.00171 2.03367 A21 2.06784 -0.00300 0.00000 -0.00485 -0.00665 2.06119 A22 2.03508 -0.00266 0.00000 -0.00108 -0.00146 2.03362 A23 2.08856 -0.00073 0.00000 0.00118 0.00122 2.08978 A24 1.57225 0.01404 0.00000 0.00333 0.00156 1.57381 A25 2.07008 -0.00237 0.00000 -0.01246 -0.01235 2.05773 A26 1.73790 -0.01055 0.00000 -0.03633 -0.03538 1.70252 A27 1.79510 0.00942 0.00000 0.05976 0.05988 1.85498 A28 1.90478 -0.00548 0.00000 -0.03252 -0.03124 1.87354 A29 2.08408 0.03545 0.00000 0.13102 0.13341 2.21749 A30 2.50351 0.00085 0.00000 -0.14141 -0.14302 2.36048 A31 1.43482 -0.01051 0.00000 -0.02965 -0.03326 1.40156 A32 1.86520 0.00773 0.00000 -0.03709 -0.04853 1.81667 A33 2.41568 0.00487 0.00000 0.07594 0.07868 2.49435 D1 -0.00153 -0.00007 0.00000 -0.00010 -0.00010 -0.00163 D2 3.13911 -0.00014 0.00000 -0.00085 -0.00085 3.13825 D3 -3.13973 0.00012 0.00000 0.00161 0.00161 -3.13811 D4 0.00091 0.00005 0.00000 0.00086 0.00086 0.00177 D5 0.00352 0.00019 0.00000 0.00165 0.00165 0.00517 D6 -3.13272 0.00044 0.00000 0.00500 0.00500 -3.12772 D7 -3.14146 0.00000 0.00000 -0.00006 -0.00006 -3.14152 D8 0.00549 0.00025 0.00000 0.00329 0.00329 0.00878 D9 -0.00209 -0.00012 0.00000 -0.00110 -0.00110 -0.00319 D10 -3.14064 -0.00002 0.00000 -0.00018 -0.00017 -3.14082 D11 3.14046 -0.00004 0.00000 -0.00035 -0.00034 3.14011 D12 0.00191 0.00006 0.00000 0.00058 0.00058 0.00249 D13 0.00371 0.00017 0.00000 0.00075 0.00075 0.00447 D14 -3.13554 0.00017 0.00000 0.00161 0.00162 -3.13393 D15 -3.14092 0.00007 0.00000 -0.00017 -0.00017 -3.14108 D16 0.00301 0.00007 0.00000 0.00069 0.00069 0.00371 D17 -0.00172 -0.00005 0.00000 0.00078 0.00078 -0.00095 D18 3.13574 -0.00027 0.00000 -0.00274 -0.00274 3.13299 D19 3.13756 -0.00004 0.00000 -0.00007 -0.00007 3.13749 D20 -0.00816 -0.00026 0.00000 -0.00359 -0.00359 -0.01175 D21 -0.00190 -0.00014 0.00000 -0.00198 -0.00198 -0.00387 D22 3.13432 -0.00038 0.00000 -0.00534 -0.00534 3.12898 D23 -3.13929 0.00009 0.00000 0.00160 0.00160 -3.13769 D24 -0.00307 -0.00015 0.00000 -0.00176 -0.00176 -0.00483 D25 3.08482 -0.00204 0.00000 -0.04298 -0.04309 3.04173 D26 -0.01134 -0.00014 0.00000 -0.02926 -0.02916 -0.04049 D27 -0.06099 -0.00227 0.00000 -0.04657 -0.04668 -0.10767 D28 3.12604 -0.00037 0.00000 -0.03286 -0.03275 3.09329 D29 2.36191 -0.00316 0.00000 0.00265 0.00311 2.36502 D30 -0.33212 0.01101 0.00000 0.03498 0.03499 -0.29713 D31 -2.16263 -0.00809 0.00000 -0.03654 -0.03590 -2.19853 D32 -0.82598 -0.00507 0.00000 -0.01119 -0.01081 -0.83679 D33 2.76318 0.00910 0.00000 0.02115 0.02106 2.78424 D34 0.93267 -0.01001 0.00000 -0.05038 -0.04982 0.88284 D35 2.95761 -0.00935 0.00000 -0.10279 -0.10137 2.85624 D36 -0.14166 -0.00779 0.00000 -0.09024 -0.08876 -0.23042 D37 -0.91044 0.00645 0.00000 0.03959 0.04047 -0.86997 D38 1.13200 0.00549 0.00000 0.03593 0.03647 1.16847 D39 -3.01408 0.00219 0.00000 0.02934 0.02927 -2.98481 D40 -1.18258 0.00738 0.00000 0.05788 0.05963 -1.12295 D41 3.05137 -0.00335 0.00000 -0.14583 -0.13778 2.91359 D42 1.16836 -0.00233 0.00000 -0.00071 -0.00490 1.16346 D43 0.09077 0.00889 0.00000 -0.00573 -0.00244 0.08833 D44 -2.41685 0.01001 0.00000 0.16064 0.15915 -2.25770 Item Value Threshold Converged? Maximum Force 0.035448 0.000450 NO RMS Force 0.005833 0.000300 NO Maximum Displacement 0.254802 0.001800 NO RMS Displacement 0.043546 0.001200 NO Predicted change in Energy=-1.114678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014522 0.027684 0.034511 2 6 0 0.010024 0.071098 1.427923 3 6 0 1.215134 0.074672 2.130628 4 6 0 2.421365 0.031175 1.443985 5 6 0 2.435871 -0.011163 0.040994 6 6 0 1.219798 -0.010140 -0.656577 7 1 0 1.216464 -0.030700 -1.738417 8 6 0 3.726015 -0.046026 -0.672610 9 6 0 3.882787 -0.204120 -2.063184 10 1 0 4.598140 0.451280 -2.547324 11 1 0 3.060728 -0.582778 -2.656396 12 8 0 4.791937 0.011747 0.057978 13 1 0 3.360691 0.026453 1.980971 14 1 0 1.211574 0.107693 3.213805 15 1 0 -0.930884 0.103701 1.965419 16 1 0 -0.921133 0.028141 -0.512118 17 1 0 5.630219 -0.315474 -0.562257 18 8 0 5.829466 -1.623576 -1.132782 19 1 0 6.415722 -1.997544 -1.803871 20 1 0 4.687110 -1.217402 -1.861301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394095 0.000000 3 C 2.416067 1.395025 0.000000 4 C 2.789179 2.411724 1.388655 0.000000 5 C 2.421669 2.795545 2.421598 1.403705 0.000000 6 C 1.389864 2.411492 2.788498 2.420295 1.401941 7 H 2.142743 3.389922 3.870480 3.403425 2.157229 8 C 3.778973 4.270193 3.765267 2.487579 1.474760 9 C 4.406533 5.221290 4.978168 3.806751 2.560930 10 H 5.277770 6.082593 5.785309 4.565675 3.404210 11 H 4.110111 5.139651 5.172432 4.195098 2.827207 12 O 4.777499 4.974632 4.134412 2.746090 2.356239 13 H 3.871118 3.396295 2.151311 1.081993 2.149469 14 H 3.398123 2.152774 1.083686 2.145159 3.402905 15 H 2.151273 1.084100 2.152563 3.393335 3.879645 16 H 1.083630 2.152361 3.398515 3.872808 3.402492 17 H 5.657733 5.974684 5.186215 3.800253 3.265024 18 O 6.156525 6.579896 5.901351 4.581821 3.936256 19 H 6.961074 7.467043 6.842549 5.533458 4.815438 20 H 5.193979 5.861259 5.446060 4.197316 3.184621 6 7 8 9 10 6 C 0.000000 7 H 1.082041 0.000000 8 C 2.506525 2.726542 0.000000 9 C 3.017894 2.691622 1.408286 0.000000 10 H 3.898850 3.510324 2.126609 1.084283 0.000000 11 H 2.777808 2.132789 2.160120 1.082156 1.856020 12 O 3.642972 4.001606 1.293556 2.317862 2.649216 13 H 3.397266 4.293580 2.679591 4.084231 4.713514 14 H 3.872183 4.954158 4.631443 5.922771 6.691598 15 H 3.393119 4.283406 5.354281 6.284570 7.145332 16 H 2.146141 2.465075 4.650510 5.053454 5.897753 17 H 4.421984 4.576646 1.926337 2.306231 2.365077 18 O 4.907034 4.917706 2.669255 2.582646 2.796805 19 H 5.680113 5.559230 3.510370 3.114382 3.138959 20 H 3.864078 3.669979 1.925827 1.309364 1.806389 11 12 13 14 15 11 H 0.000000 12 O 3.273892 0.000000 13 H 4.686824 2.397204 0.000000 14 H 6.193172 4.773620 2.478947 0.000000 15 H 6.145356 6.033032 4.292298 2.479639 0.000000 16 H 4.563592 5.741468 4.954746 4.293864 2.478708 17 H 3.325530 1.092924 3.425739 5.827705 7.043645 18 O 3.327246 2.273467 4.302663 6.573814 7.634439 19 H 3.739564 3.184401 5.268284 7.529425 8.520293 20 H 1.918343 2.281540 4.250837 6.292211 6.924663 16 17 18 19 20 16 H 0.000000 17 H 6.560549 0.000000 18 O 6.977390 1.440946 0.000000 19 H 7.720198 2.233378 0.966390 0.000000 20 H 5.901192 1.841315 1.414458 1.897371 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486650 1.133235 0.193425 2 6 0 3.103772 -0.115958 0.240106 3 6 0 2.344586 -1.276326 0.087537 4 6 0 0.972400 -1.189720 -0.107311 5 6 0 0.342452 0.063699 -0.157271 6 6 0 1.114354 1.224331 -0.007139 7 1 0 0.643523 2.197377 -0.055232 8 6 0 -1.114139 0.137797 -0.375832 9 6 0 -1.884400 1.316018 -0.333868 10 1 0 -2.614162 1.445762 -1.125249 11 1 0 -1.480885 2.204724 0.133508 12 8 0 -1.728828 -0.985767 -0.557627 13 1 0 0.374688 -2.084627 -0.219521 14 1 0 2.824240 -2.247376 0.124551 15 1 0 4.174725 -0.185227 0.393521 16 1 0 3.076191 2.035135 0.308632 17 1 0 -2.795825 -0.801118 -0.409628 18 8 0 -3.445468 -0.393892 0.810395 19 1 0 -4.319855 -0.053535 1.041726 20 1 0 -2.682326 0.767692 0.547657 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1753427 0.7424016 0.6371498 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 502.1854118719 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.27D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000030 0.000607 -0.000089 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.394128570 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.20176234D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.54D+02 9.69D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.83D+01 1.67D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.72D-01 8.52D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 2.22D-03 4.20D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.71D-06 2.39D-04. 55 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 7.19D-09 1.22D-05. 15 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 8.80D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 1.11D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 373 with 63 vectors. Isotropic polarizability for W= 0.000000 119.61 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001538942 -0.000246713 0.000795561 2 6 0.001325339 -0.000068426 -0.000775103 3 6 0.000129376 0.000286260 -0.001869993 4 6 -0.001938066 -0.000620946 0.000094019 5 6 0.002145810 -0.004278326 0.000610005 6 6 -0.000629952 0.000682732 0.001822450 7 1 -0.000089202 0.000580708 0.000479692 8 6 -0.003829284 0.011278090 0.011403457 9 6 0.000695875 -0.023436079 -0.006663378 10 1 -0.000686772 -0.000838453 -0.001948329 11 1 -0.004723584 0.012008522 -0.000957985 12 8 -0.000019584 0.023089345 -0.006885130 13 1 -0.000263061 -0.000266239 -0.000518442 14 1 0.000042399 0.000038274 -0.000394603 15 1 0.000326848 0.000032064 -0.000203390 16 1 0.000369295 -0.000047313 0.000155106 17 1 -0.015613683 -0.019609332 0.013428998 18 8 0.008744575 -0.009747066 -0.018001128 19 1 0.000977923 0.004953148 0.002672496 20 1 0.011496806 0.006209750 0.006755696 ------------------------------------------------------------------- Cartesian Forces: Max 0.023436079 RMS 0.007319181 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026524842 RMS 0.004329804 Search for a saddle point. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06101 0.00238 0.00301 0.00480 0.01139 Eigenvalues --- 0.01303 0.01545 0.01678 0.01741 0.02145 Eigenvalues --- 0.02248 0.02303 0.02469 0.02645 0.02765 Eigenvalues --- 0.02794 0.02818 0.02993 0.03463 0.03940 Eigenvalues --- 0.06827 0.07505 0.07696 0.10155 0.10921 Eigenvalues --- 0.11472 0.11779 0.12402 0.12699 0.14511 Eigenvalues --- 0.18405 0.19495 0.19616 0.20053 0.22204 Eigenvalues --- 0.25758 0.26715 0.30702 0.31974 0.35343 Eigenvalues --- 0.35419 0.35472 0.35703 0.35780 0.36530 Eigenvalues --- 0.36677 0.39471 0.40985 0.41981 0.45042 Eigenvalues --- 0.45402 0.49878 0.51557 0.52238 Eigenvectors required to have negative eigenvalues: R21 R19 R17 R18 D29 1 -0.63276 0.49015 0.41320 -0.26899 0.12971 D32 A30 A29 A33 R13 1 0.12828 0.10738 -0.10347 0.10187 -0.10039 RFO step: Lambda0=9.943990409D-07 Lambda=-2.06791950D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.05712581 RMS(Int)= 0.00505049 Iteration 2 RMS(Cart)= 0.00564150 RMS(Int)= 0.00123183 Iteration 3 RMS(Cart)= 0.00003717 RMS(Int)= 0.00123113 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00123113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 -0.00207 0.00000 -0.00267 -0.00267 2.63179 R2 2.62646 -0.00217 0.00000 -0.00289 -0.00289 2.62358 R3 2.04776 -0.00040 0.00000 -0.00060 -0.00060 2.04716 R4 2.63622 -0.00203 0.00000 -0.00279 -0.00279 2.63343 R5 2.04865 -0.00038 0.00000 -0.00060 -0.00060 2.04805 R6 2.62418 -0.00221 0.00000 -0.00282 -0.00282 2.62136 R7 2.04787 -0.00039 0.00000 -0.00057 -0.00057 2.04730 R8 2.65262 -0.00161 0.00000 -0.00194 -0.00194 2.65068 R9 2.04467 -0.00048 0.00000 -0.00084 -0.00084 2.04383 R10 2.64928 -0.00157 0.00000 -0.00187 -0.00187 2.64742 R11 2.78689 -0.00259 0.00000 -0.00323 -0.00323 2.78366 R12 2.04476 -0.00049 0.00000 -0.00064 -0.00064 2.04412 R13 2.66127 0.00995 0.00000 0.01209 0.01231 2.67359 R14 2.44447 -0.00538 0.00000 0.00077 0.00114 2.44560 R15 2.04900 -0.00009 0.00000 0.00287 0.00287 2.05187 R16 2.04498 -0.00009 0.00000 -0.00108 -0.00108 2.04390 R17 2.47434 0.00448 0.00000 0.05019 0.05070 2.52503 R18 2.06533 0.00071 0.00000 0.00861 0.00838 2.07370 R19 2.72299 0.00633 0.00000 -0.08129 -0.08213 2.64086 R20 1.82621 -0.00318 0.00000 -0.00536 -0.00536 1.82085 R21 2.67294 -0.00295 0.00000 -0.11489 -0.11491 2.55803 A1 2.09513 0.00009 0.00000 0.00012 0.00012 2.09525 A2 2.09601 0.00001 0.00000 0.00018 0.00018 2.09619 A3 2.09204 -0.00010 0.00000 -0.00030 -0.00030 2.09173 A4 2.09528 -0.00007 0.00000 -0.00055 -0.00055 2.09473 A5 2.09358 0.00002 0.00000 0.00022 0.00022 2.09380 A6 2.09432 0.00005 0.00000 0.00033 0.00033 2.09465 A7 2.09581 0.00008 0.00000 0.00014 0.00014 2.09595 A8 2.09523 -0.00000 0.00000 0.00009 0.00009 2.09532 A9 2.09213 -0.00008 0.00000 -0.00023 -0.00023 2.09191 A10 2.09918 0.00019 0.00000 0.00123 0.00123 2.10041 A11 2.10463 0.00024 0.00000 0.00144 0.00143 2.10606 A12 2.07938 -0.00043 0.00000 -0.00267 -0.00267 2.07671 A13 2.08098 -0.00047 0.00000 -0.00219 -0.00219 2.07879 A14 2.08677 -0.00022 0.00000 -0.00082 -0.00082 2.08596 A15 2.11541 0.00069 0.00000 0.00298 0.00298 2.11839 A16 2.09998 0.00016 0.00000 0.00124 0.00124 2.10121 A17 2.08862 -0.00019 0.00000 -0.00113 -0.00113 2.08748 A18 2.09456 0.00002 0.00000 -0.00013 -0.00013 2.09443 A19 2.18687 0.00332 0.00000 0.00350 0.00479 2.19166 A20 2.03367 -0.00125 0.00000 -0.00310 -0.00160 2.03207 A21 2.06119 -0.00215 0.00000 -0.00118 -0.00409 2.05710 A22 2.03362 -0.00216 0.00000 -0.01494 -0.01669 2.01693 A23 2.08978 -0.00063 0.00000 -0.01063 -0.01365 2.07613 A24 1.57381 0.00938 0.00000 0.04080 0.03658 1.61039 A25 2.05773 -0.00193 0.00000 -0.02701 -0.02841 2.02932 A26 1.70252 -0.00749 0.00000 -0.04661 -0.04444 1.65808 A27 1.85498 0.00783 0.00000 0.11366 0.11398 1.96896 A28 1.87354 -0.00392 0.00000 -0.02166 -0.02627 1.84728 A29 2.21749 0.02652 0.00000 0.19265 0.19255 2.41004 A30 2.36048 0.00024 0.00000 -0.08221 -0.08174 2.27874 A31 1.40156 -0.00708 0.00000 -0.01379 -0.01757 1.38399 A32 1.81667 0.00551 0.00000 0.03670 0.03920 1.85587 A33 2.49435 0.00365 0.00000 0.05272 0.05012 2.54448 D1 -0.00163 -0.00005 0.00000 -0.00054 -0.00054 -0.00217 D2 3.13825 -0.00011 0.00000 -0.00120 -0.00119 3.13706 D3 -3.13811 0.00010 0.00000 0.00123 0.00123 -3.13688 D4 0.00177 0.00004 0.00000 0.00057 0.00057 0.00234 D5 0.00517 0.00016 0.00000 0.00235 0.00235 0.00752 D6 -3.12772 0.00036 0.00000 0.00516 0.00516 -3.12255 D7 -3.14152 0.00001 0.00000 0.00059 0.00059 -3.14093 D8 0.00878 0.00021 0.00000 0.00340 0.00340 0.01218 D9 -0.00319 -0.00010 0.00000 -0.00131 -0.00131 -0.00450 D10 -3.14082 -0.00001 0.00000 -0.00030 -0.00030 -3.14111 D11 3.14011 -0.00004 0.00000 -0.00065 -0.00065 3.13946 D12 0.00249 0.00004 0.00000 0.00036 0.00036 0.00284 D13 0.00447 0.00014 0.00000 0.00135 0.00135 0.00582 D14 -3.13393 0.00014 0.00000 0.00221 0.00222 -3.13171 D15 -3.14108 0.00006 0.00000 0.00034 0.00034 -3.14074 D16 0.00371 0.00006 0.00000 0.00121 0.00121 0.00491 D17 -0.00095 -0.00003 0.00000 0.00044 0.00044 -0.00051 D18 3.13299 -0.00021 0.00000 -0.00249 -0.00248 3.13051 D19 3.13749 -0.00004 0.00000 -0.00040 -0.00040 3.13709 D20 -0.01175 -0.00021 0.00000 -0.00333 -0.00332 -0.01507 D21 -0.00387 -0.00012 0.00000 -0.00229 -0.00229 -0.00617 D22 3.12898 -0.00031 0.00000 -0.00512 -0.00512 3.12386 D23 -3.13769 0.00007 0.00000 0.00070 0.00070 -3.13699 D24 -0.00483 -0.00013 0.00000 -0.00213 -0.00212 -0.00696 D25 3.04173 -0.00181 0.00000 -0.03597 -0.03614 3.00559 D26 -0.04049 -0.00024 0.00000 -0.01996 -0.01979 -0.06028 D27 -0.10767 -0.00200 0.00000 -0.03898 -0.03915 -0.14682 D28 3.09329 -0.00043 0.00000 -0.02297 -0.02280 3.07050 D29 2.36502 -0.00225 0.00000 -0.02940 -0.02795 2.33708 D30 -0.29713 0.00863 0.00000 0.09323 0.09259 -0.20454 D31 -2.19853 -0.00607 0.00000 -0.06217 -0.06087 -2.25940 D32 -0.83679 -0.00381 0.00000 -0.04569 -0.04443 -0.88122 D33 2.78424 0.00707 0.00000 0.07694 0.07610 2.86035 D34 0.88284 -0.00764 0.00000 -0.07846 -0.07736 0.80549 D35 2.85624 -0.00696 0.00000 -0.08519 -0.08259 2.77365 D36 -0.23042 -0.00570 0.00000 -0.07055 -0.06786 -0.29828 D37 -0.86997 0.00573 0.00000 0.05611 0.06005 -0.80992 D38 1.16847 0.00443 0.00000 0.04384 0.04460 1.21307 D39 -2.98481 0.00177 0.00000 0.03286 0.03098 -2.95384 D40 -1.12295 0.00648 0.00000 0.10468 0.10582 -1.01713 D41 2.91359 -0.00187 0.00000 -0.02628 -0.02818 2.88541 D42 1.16346 -0.00266 0.00000 -0.06394 -0.06549 1.09798 D43 0.08833 0.00714 0.00000 0.03948 0.03877 0.12711 D44 -2.25770 0.00815 0.00000 0.12654 0.12700 -2.13070 Item Value Threshold Converged? Maximum Force 0.026525 0.000450 NO RMS Force 0.004330 0.000300 NO Maximum Displacement 0.307131 0.001800 NO RMS Displacement 0.056628 0.001200 NO Predicted change in Energy=-1.107347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003336 0.050165 0.040715 2 6 0 -0.000130 0.094320 1.432692 3 6 0 1.204311 0.084213 2.133549 4 6 0 2.408073 0.024798 1.446782 5 6 0 2.422706 -0.018411 0.044843 6 6 0 1.206442 -0.001352 -0.650197 7 1 0 1.201264 -0.017545 -1.731766 8 6 0 3.711799 -0.067078 -0.666319 9 6 0 3.877585 -0.269224 -2.056755 10 1 0 4.574697 0.402806 -2.548053 11 1 0 3.028221 -0.590982 -2.644022 12 8 0 4.776604 0.002972 0.065888 13 1 0 3.348010 0.007277 1.981536 14 1 0 1.202239 0.118094 3.216401 15 1 0 -0.939982 0.138765 1.970548 16 1 0 -0.932049 0.062366 -0.505611 17 1 0 5.586012 -0.422046 -0.541079 18 8 0 5.879800 -1.626505 -1.186008 19 1 0 6.544830 -1.835018 -1.851362 20 1 0 4.771782 -1.242899 -1.862403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392681 0.000000 3 C 2.413183 1.393550 0.000000 4 C 2.785755 2.409248 1.387163 0.000000 5 C 2.420346 2.794453 2.420270 1.402681 0.000000 6 C 1.388337 2.409025 2.785062 2.417007 1.400954 7 H 2.140399 3.386689 3.866656 3.400199 2.155983 8 C 3.777082 4.267355 3.761602 2.484621 1.473052 9 C 4.417149 5.229253 4.982967 3.810602 2.568326 10 H 5.265304 6.072112 5.777404 4.560248 3.395821 11 H 4.094974 5.124465 5.158266 4.183114 2.815045 12 O 4.773568 4.969274 4.128328 2.741767 2.354089 13 H 3.867230 3.393943 2.150458 1.081550 2.146538 14 H 3.395138 2.151249 1.083384 2.143429 3.401022 15 H 2.149872 1.083782 2.151171 3.390691 3.878236 16 H 1.083313 2.150933 3.395538 3.869065 3.400574 17 H 5.632739 5.947049 5.158414 3.774992 3.242334 18 O 6.232889 6.662763 5.983829 4.659536 4.006552 19 H 7.065764 7.572573 6.934270 5.607979 4.887490 20 H 5.294522 5.951215 5.518669 4.259681 3.264218 6 7 8 9 10 6 C 0.000000 7 H 1.081703 0.000000 8 C 2.506272 2.727713 0.000000 9 C 3.030704 2.707703 1.414800 0.000000 10 H 3.887203 3.496151 2.122806 1.085800 0.000000 11 H 2.764395 2.121040 2.157095 1.081587 1.840764 12 O 3.641271 4.001880 1.294157 2.321194 2.652041 13 H 3.392994 4.289260 2.673763 4.082242 4.709393 14 H 3.868445 4.950026 4.626845 5.925679 6.684569 15 H 3.390438 4.279777 5.351122 6.292422 7.134364 16 H 2.144320 2.461883 4.648431 5.064443 5.883173 17 H 4.401083 4.561510 1.911638 2.288963 2.393968 18 O 4.976796 4.977480 2.720683 2.570852 2.770661 19 H 5.770920 5.645459 3.543444 3.099692 3.061806 20 H 3.965165 3.777190 1.984121 1.336191 1.793685 11 12 13 14 15 11 H 0.000000 12 O 3.279213 0.000000 13 H 4.675036 2.389688 0.000000 14 H 6.179122 4.766033 2.478206 0.000000 15 H 6.129715 6.027065 4.290021 2.478243 0.000000 16 H 4.547901 5.737496 4.950539 4.290882 2.477350 17 H 3.315600 1.097357 3.399494 5.798955 7.015082 18 O 3.365950 2.332269 4.371789 6.656156 7.719420 19 H 3.813459 3.190717 5.320227 7.618408 8.632799 20 H 2.018894 2.295762 4.285550 6.355170 7.016035 16 17 18 19 20 16 H 0.000000 17 H 6.536133 0.000000 18 O 7.050994 1.397485 0.000000 19 H 7.830378 2.152361 0.963555 0.000000 20 H 6.006521 1.755752 1.353649 1.869338 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499582 1.133892 0.178884 2 6 0 3.116365 -0.113510 0.234813 3 6 0 2.356724 -1.273671 0.097148 4 6 0 0.984935 -1.188555 -0.090389 5 6 0 0.354130 0.062873 -0.149786 6 6 0 1.127976 1.223088 -0.016611 7 1 0 0.658911 2.195949 -0.076602 8 6 0 -1.101663 0.132354 -0.363611 9 6 0 -1.889197 1.305434 -0.290577 10 1 0 -2.598345 1.444848 -1.100907 11 1 0 -1.452653 2.204211 0.123500 12 8 0 -1.710137 -0.993683 -0.555039 13 1 0 0.385093 -2.083080 -0.189208 14 1 0 2.835900 -2.244334 0.141014 15 1 0 4.187779 -0.181466 0.383264 16 1 0 3.089421 2.036751 0.281370 17 1 0 -2.764399 -0.809486 -0.312565 18 8 0 -3.519189 -0.370643 0.778615 19 1 0 -4.432838 -0.068507 0.827576 20 1 0 -2.767374 0.728292 0.534722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2277717 0.7320517 0.6284023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 501.3498680045 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.25D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002047 0.001879 0.000143 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.405372982 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16650347D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.50D+02 9.68D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.76D+01 1.66D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.73D-01 8.80D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 2.17D-03 3.77D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.73D-06 2.77D-04. 54 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 7.09D-09 1.35D-05. 15 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 8.34D-12 3.89D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 1.06D-14 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 372 with 63 vectors. Isotropic polarizability for W= 0.000000 119.14 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520362 -0.000137025 0.000263365 2 6 0.000444967 -0.000022533 -0.000248100 3 6 0.000027195 0.000154079 -0.000649449 4 6 -0.000680408 -0.000554881 0.000060086 5 6 0.000845942 -0.002664949 0.000317048 6 6 -0.000200653 0.000635025 0.000644386 7 1 -0.000017237 0.000362716 0.000143440 8 6 -0.001725506 0.006181912 0.004016406 9 6 -0.001629761 -0.013087028 -0.002028520 10 1 -0.000510537 -0.000319221 -0.001314488 11 1 -0.002365254 0.007013687 -0.000714657 12 8 0.000278557 0.014058086 -0.005716466 13 1 -0.000064823 -0.000163199 -0.000210350 14 1 0.000018138 0.000030141 -0.000136374 15 1 0.000113363 0.000012481 -0.000071578 16 1 0.000128488 -0.000041021 0.000050282 17 1 -0.006170197 -0.013599066 0.010330370 18 8 0.002367389 -0.003506646 -0.010937372 19 1 0.000902605 0.003790668 0.001022550 20 1 0.007717368 0.001856774 0.005179422 ------------------------------------------------------------------- Cartesian Forces: Max 0.014058086 RMS 0.004296030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013885386 RMS 0.002347622 Search for a saddle point. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06441 0.00271 0.00358 0.00725 0.01161 Eigenvalues --- 0.01520 0.01590 0.01685 0.01747 0.01832 Eigenvalues --- 0.02153 0.02307 0.02479 0.02645 0.02751 Eigenvalues --- 0.02805 0.02810 0.02820 0.03324 0.03874 Eigenvalues --- 0.06676 0.07239 0.07553 0.09064 0.10942 Eigenvalues --- 0.11489 0.11793 0.12420 0.12717 0.14830 Eigenvalues --- 0.18445 0.19555 0.19671 0.20127 0.22308 Eigenvalues --- 0.24950 0.26923 0.30516 0.32290 0.34992 Eigenvalues --- 0.35474 0.35537 0.35764 0.35871 0.36494 Eigenvalues --- 0.36657 0.38945 0.41292 0.41941 0.45337 Eigenvalues --- 0.45764 0.50248 0.52245 0.53111 Eigenvectors required to have negative eigenvalues: R21 R19 R17 R18 D32 1 -0.63385 0.45737 0.45560 -0.27455 0.13027 D29 R13 A30 R14 A33 1 0.12966 -0.10384 0.09234 0.09225 0.08638 RFO step: Lambda0=4.379649222D-05 Lambda=-1.09501593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.05736788 RMS(Int)= 0.00605920 Iteration 2 RMS(Cart)= 0.00636206 RMS(Int)= 0.00136791 Iteration 3 RMS(Cart)= 0.00005992 RMS(Int)= 0.00136556 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00136556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63179 -0.00069 0.00000 -0.00107 -0.00107 2.63072 R2 2.62358 -0.00074 0.00000 -0.00064 -0.00064 2.62293 R3 2.04716 -0.00014 0.00000 -0.00015 -0.00015 2.04702 R4 2.63343 -0.00069 0.00000 -0.00104 -0.00104 2.63239 R5 2.04805 -0.00013 0.00000 -0.00018 -0.00018 2.04787 R6 2.62136 -0.00074 0.00000 -0.00074 -0.00074 2.62062 R7 2.04730 -0.00014 0.00000 -0.00013 -0.00013 2.04717 R8 2.65068 -0.00058 0.00000 -0.00132 -0.00132 2.64937 R9 2.04383 -0.00016 0.00000 -0.00022 -0.00022 2.04361 R10 2.64742 -0.00055 0.00000 -0.00109 -0.00109 2.64633 R11 2.78366 -0.00099 0.00000 0.00305 0.00305 2.78671 R12 2.04412 -0.00015 0.00000 -0.00008 -0.00008 2.04404 R13 2.67359 0.00386 0.00000 0.00613 0.00670 2.68029 R14 2.44560 -0.00169 0.00000 -0.00161 -0.00124 2.44437 R15 2.05187 0.00007 0.00000 0.00315 0.00315 2.05502 R16 2.04390 0.00016 0.00000 0.00010 0.00010 2.04400 R17 2.52503 0.00397 0.00000 0.06488 0.06601 2.59105 R18 2.07370 0.00110 0.00000 0.04871 0.04779 2.12149 R19 2.64086 0.00241 0.00000 -0.12208 -0.12369 2.51717 R20 1.82085 -0.00090 0.00000 -0.00105 -0.00105 1.81981 R21 2.55803 -0.00275 0.00000 -0.09948 -0.09923 2.45880 A1 2.09525 0.00003 0.00000 -0.00000 -0.00000 2.09524 A2 2.09619 0.00001 0.00000 0.00004 0.00004 2.09623 A3 2.09173 -0.00004 0.00000 -0.00004 -0.00004 2.09169 A4 2.09473 -0.00003 0.00000 -0.00043 -0.00043 2.09431 A5 2.09380 0.00001 0.00000 0.00018 0.00018 2.09398 A6 2.09465 0.00002 0.00000 0.00025 0.00025 2.09490 A7 2.09595 0.00003 0.00000 -0.00006 -0.00006 2.09588 A8 2.09532 0.00000 0.00000 -0.00002 -0.00002 2.09530 A9 2.09191 -0.00003 0.00000 0.00008 0.00008 2.09199 A10 2.10041 0.00007 0.00000 0.00091 0.00091 2.10132 A11 2.10606 0.00013 0.00000 0.00157 0.00157 2.10763 A12 2.07671 -0.00020 0.00000 -0.00249 -0.00249 2.07422 A13 2.07879 -0.00015 0.00000 -0.00120 -0.00120 2.07759 A14 2.08596 -0.00011 0.00000 -0.00121 -0.00121 2.08475 A15 2.11839 0.00026 0.00000 0.00238 0.00238 2.12077 A16 2.10121 0.00006 0.00000 0.00077 0.00077 2.10198 A17 2.08748 -0.00006 0.00000 -0.00040 -0.00040 2.08708 A18 2.09443 -0.00000 0.00000 -0.00041 -0.00041 2.09402 A19 2.19166 0.00119 0.00000 -0.00492 -0.00367 2.18798 A20 2.03207 -0.00046 0.00000 -0.00017 0.00148 2.03355 A21 2.05710 -0.00079 0.00000 0.00418 0.00118 2.05827 A22 2.01693 -0.00136 0.00000 -0.01289 -0.01394 2.00299 A23 2.07613 -0.00051 0.00000 -0.00668 -0.00786 2.06828 A24 1.61039 0.00415 0.00000 0.02308 0.01923 1.62963 A25 2.02932 -0.00140 0.00000 -0.02671 -0.02723 2.00209 A26 1.65808 -0.00375 0.00000 -0.03949 -0.03705 1.62103 A27 1.96896 0.00482 0.00000 0.09046 0.09003 2.05899 A28 1.84728 -0.00236 0.00000 -0.01704 -0.02278 1.82450 A29 2.41004 0.01389 0.00000 0.16319 0.16256 2.57260 A30 2.27874 -0.00135 0.00000 -0.13386 -0.13346 2.14529 A31 1.38399 -0.00326 0.00000 0.00392 -0.00182 1.38217 A32 1.85587 0.00297 0.00000 0.02005 0.02259 1.87846 A33 2.54448 0.00173 0.00000 0.03175 0.02941 2.57389 D1 -0.00217 -0.00003 0.00000 0.00045 0.00045 -0.00172 D2 3.13706 -0.00006 0.00000 -0.00016 -0.00016 3.13689 D3 -3.13688 0.00006 0.00000 0.00143 0.00143 -3.13546 D4 0.00234 0.00002 0.00000 0.00081 0.00081 0.00315 D5 0.00752 0.00010 0.00000 0.00092 0.00093 0.00845 D6 -3.12255 0.00022 0.00000 0.00418 0.00418 -3.11837 D7 -3.14093 0.00001 0.00000 -0.00004 -0.00004 -3.14097 D8 0.01218 0.00013 0.00000 0.00321 0.00321 0.01539 D9 -0.00450 -0.00006 0.00000 -0.00071 -0.00071 -0.00520 D10 -3.14111 -0.00001 0.00000 -0.00055 -0.00054 3.14153 D11 3.13946 -0.00002 0.00000 -0.00009 -0.00009 3.13937 D12 0.00284 0.00002 0.00000 0.00007 0.00008 0.00292 D13 0.00582 0.00007 0.00000 -0.00040 -0.00040 0.00541 D14 -3.13171 0.00009 0.00000 0.00071 0.00071 -3.13100 D15 -3.14074 0.00003 0.00000 -0.00057 -0.00057 -3.14131 D16 0.00491 0.00004 0.00000 0.00055 0.00055 0.00546 D17 -0.00051 -0.00000 0.00000 0.00175 0.00175 0.00124 D18 3.13051 -0.00012 0.00000 -0.00105 -0.00105 3.12946 D19 3.13709 -0.00002 0.00000 0.00067 0.00067 3.13776 D20 -0.01507 -0.00013 0.00000 -0.00214 -0.00214 -0.01721 D21 -0.00617 -0.00008 0.00000 -0.00201 -0.00201 -0.00818 D22 3.12386 -0.00020 0.00000 -0.00528 -0.00528 3.11858 D23 -3.13699 0.00004 0.00000 0.00087 0.00087 -3.13611 D24 -0.00696 -0.00008 0.00000 -0.00240 -0.00239 -0.00935 D25 3.00559 -0.00139 0.00000 -0.05023 -0.05040 2.95519 D26 -0.06028 -0.00040 0.00000 -0.03591 -0.03574 -0.09602 D27 -0.14682 -0.00151 0.00000 -0.05313 -0.05330 -0.20012 D28 3.07050 -0.00052 0.00000 -0.03880 -0.03864 3.03186 D29 2.33708 -0.00113 0.00000 -0.01825 -0.01689 2.32019 D30 -0.20454 0.00484 0.00000 0.06820 0.06821 -0.13633 D31 -2.25940 -0.00341 0.00000 -0.05221 -0.05015 -2.30955 D32 -0.88122 -0.00211 0.00000 -0.03294 -0.03173 -0.91295 D33 2.86035 0.00386 0.00000 0.05352 0.05337 2.91372 D34 0.80549 -0.00439 0.00000 -0.06690 -0.06499 0.74050 D35 2.77365 -0.00393 0.00000 -0.08305 -0.07904 2.69461 D36 -0.29828 -0.00312 0.00000 -0.06948 -0.06529 -0.36357 D37 -0.80992 0.00391 0.00000 0.06276 0.06526 -0.74466 D38 1.21307 0.00270 0.00000 0.04904 0.04991 1.26298 D39 -2.95384 0.00078 0.00000 0.02935 0.02877 -2.92507 D40 -1.01713 0.00479 0.00000 0.12993 0.13134 -0.88579 D41 2.88541 -0.00163 0.00000 -0.06609 -0.06823 2.81718 D42 1.09798 -0.00283 0.00000 -0.09646 -0.09775 1.00022 D43 0.12711 0.00338 0.00000 0.02780 0.02657 0.15368 D44 -2.13070 0.00553 0.00000 0.16649 0.16694 -1.96376 Item Value Threshold Converged? Maximum Force 0.013885 0.000450 NO RMS Force 0.002348 0.000300 NO Maximum Displacement 0.386159 0.001800 NO RMS Displacement 0.058818 0.001200 NO Predicted change in Energy=-6.070996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005196 0.083072 0.045529 2 6 0 -0.005383 0.115327 1.437269 3 6 0 1.199887 0.080650 2.134815 4 6 0 2.400592 0.007763 1.444790 5 6 0 2.412471 -0.025015 0.043239 6 6 0 1.195369 0.018425 -0.648013 7 1 0 1.187708 0.015537 -1.729641 8 6 0 3.701916 -0.087042 -0.669585 9 6 0 3.862064 -0.339266 -2.056106 10 1 0 4.541077 0.339292 -2.567073 11 1 0 2.993194 -0.628092 -2.631942 12 8 0 4.768287 0.003113 0.056965 13 1 0 3.342095 -0.029573 1.975517 14 1 0 1.200822 0.105765 3.217838 15 1 0 -0.943228 0.170206 1.977466 16 1 0 -0.941145 0.115692 -0.498834 17 1 0 5.560407 -0.524391 -0.538532 18 8 0 5.918236 -1.618314 -1.209051 19 1 0 6.645198 -1.630671 -1.840512 20 1 0 4.841179 -1.277760 -1.854760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392114 0.000000 3 C 2.411917 1.393000 0.000000 4 C 2.784136 2.408390 1.386773 0.000000 5 C 2.420082 2.794465 2.419961 1.401985 0.000000 6 C 1.387996 2.408235 2.783527 2.415057 1.400376 7 H 2.139814 3.385667 3.865023 3.398258 2.155178 8 C 3.779286 4.268941 3.762038 2.484555 1.474664 9 C 4.421644 5.231393 4.982703 3.809541 2.570471 10 H 5.249756 6.062609 5.773924 4.559237 3.387834 11 H 4.082272 5.109072 5.142007 4.168360 2.803129 12 O 4.774166 4.970489 4.130006 2.744460 2.356024 13 H 3.865476 3.393570 2.150949 1.081432 2.144277 14 H 3.393897 2.150685 1.083315 2.143070 3.400481 15 H 2.149390 1.083687 2.150749 3.389877 3.878152 16 H 1.083234 2.150383 3.394311 3.867367 3.400056 17 H 5.629038 5.940627 5.150436 3.768446 3.239959 18 O 6.289334 6.715488 6.027498 4.696894 4.049348 19 H 7.121924 7.617256 6.955807 5.611983 4.903329 20 H 5.380549 6.022235 5.569649 4.300705 3.327220 6 7 8 9 10 6 C 0.000000 7 H 1.081659 0.000000 8 C 2.508858 2.730473 0.000000 9 C 3.036763 2.717470 1.418346 0.000000 10 H 3.870338 3.471484 2.118116 1.087469 0.000000 11 H 2.754294 2.118534 2.155427 1.081638 1.826467 12 O 3.641837 4.001582 1.293503 2.324550 2.655225 13 H 3.390229 4.286212 2.670082 4.076796 4.712616 14 H 3.866841 4.948318 4.626521 5.924082 6.684088 15 H 3.389657 4.278721 5.352609 6.294450 7.124538 16 H 2.143923 2.461083 4.650621 5.069802 5.863649 17 H 4.400022 4.564072 1.913749 2.285097 2.428983 18 O 5.029827 5.031737 2.747343 2.565406 2.751911 19 H 5.817406 5.701447 3.523744 3.075719 2.972536 20 H 4.053180 3.877644 2.029869 1.371123 1.792292 11 12 13 14 15 11 H 0.000000 12 O 3.283229 0.000000 13 H 4.659253 2.390802 0.000000 14 H 6.162066 4.767437 2.479259 0.000000 15 H 6.113865 6.028072 4.289978 2.477827 0.000000 16 H 4.536782 5.737526 4.948703 4.289728 2.476901 17 H 3.314166 1.122645 3.389129 5.789075 7.007851 18 O 3.400151 2.356736 4.393413 6.695057 7.773827 19 H 3.868935 3.129292 5.294911 7.631733 8.683567 20 H 2.107398 2.302312 4.298401 6.395122 7.088154 16 17 18 19 20 16 H 0.000000 17 H 6.533105 0.000000 18 O 7.110717 1.332031 0.000000 19 H 7.899524 2.023803 0.963000 0.000000 20 H 6.100452 1.678484 1.301141 1.838269 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515174 1.127872 0.158359 2 6 0 3.125453 -0.121548 0.225380 3 6 0 2.358692 -1.278397 0.106104 4 6 0 0.986570 -1.187543 -0.073240 5 6 0 0.361622 0.065540 -0.142410 6 6 0 1.143152 1.222032 -0.029313 7 1 0 0.679788 2.196718 -0.101892 8 6 0 -1.096705 0.137955 -0.348984 9 6 0 -1.885939 1.310030 -0.226284 10 1 0 -2.583084 1.477405 -1.043941 11 1 0 -1.422090 2.206237 0.163072 12 8 0 -1.705578 -0.982544 -0.565559 13 1 0 0.379593 -2.078610 -0.157342 14 1 0 2.832648 -2.251144 0.158061 15 1 0 4.197351 -0.193640 0.367567 16 1 0 3.110473 2.028691 0.245195 17 1 0 -2.759096 -0.801664 -0.222466 18 8 0 -3.565328 -0.368365 0.745287 19 1 0 -4.483056 -0.121124 0.590311 20 1 0 -2.833403 0.688757 0.545928 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2707628 0.7257977 0.6225489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 500.8859996286 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.25D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001974 0.000966 0.001020 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.411444580 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16116422D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.39D+02 9.20D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.66D+01 1.64D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.59D-01 8.13D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 2.04D-03 4.03D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.70D-06 2.74D-04. 56 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 7.01D-09 1.45D-05. 14 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 8.00D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 1.05D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 373 with 63 vectors. Isotropic polarizability for W= 0.000000 118.29 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155946 -0.000039098 0.000073165 2 6 0.000126984 0.000001661 -0.000062813 3 6 -0.000000275 0.000044536 -0.000192850 4 6 -0.000197765 -0.000483269 0.000013738 5 6 0.000323216 -0.001488184 0.000163760 6 6 -0.000031970 0.000521567 0.000188486 7 1 0.000019456 0.000183374 0.000019082 8 6 -0.000527136 0.002896499 0.001323194 9 6 -0.001947925 -0.005710605 -0.000404247 10 1 -0.000176974 -0.000268924 -0.000755863 11 1 -0.001053199 0.003292292 -0.000393775 12 8 -0.001521759 0.008653259 -0.004504855 13 1 0.000007684 -0.000051916 -0.000073197 14 1 0.000005449 0.000012153 -0.000038872 15 1 0.000033594 0.000000247 -0.000021242 16 1 0.000037396 -0.000015686 0.000012739 17 1 0.000189579 -0.008757594 0.008509800 18 8 0.000437164 -0.001207196 -0.006910048 19 1 0.000197288 0.002640896 0.000336364 20 1 0.003923248 -0.000224012 0.002717432 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757594 RMS 0.002545642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005816943 RMS 0.001159113 Search for a saddle point. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07011 0.00302 0.00357 0.00875 0.01058 Eigenvalues --- 0.01455 0.01553 0.01691 0.01750 0.02090 Eigenvalues --- 0.02156 0.02313 0.02487 0.02593 0.02725 Eigenvalues --- 0.02812 0.02826 0.03040 0.03359 0.03861 Eigenvalues --- 0.06595 0.07264 0.07506 0.08612 0.10940 Eigenvalues --- 0.11471 0.11781 0.12423 0.12710 0.15012 Eigenvalues --- 0.18482 0.19566 0.19693 0.20099 0.22142 Eigenvalues --- 0.23736 0.26972 0.30249 0.32225 0.34615 Eigenvalues --- 0.35475 0.35548 0.35773 0.35865 0.36333 Eigenvalues --- 0.36684 0.38638 0.41369 0.41857 0.45446 Eigenvalues --- 0.45893 0.50376 0.52632 0.53360 Eigenvectors required to have negative eigenvalues: R21 R17 R19 R18 D32 1 0.60686 -0.48131 -0.45118 0.32225 -0.12577 D29 R13 R14 A26 A30 1 -0.12358 0.10529 -0.09664 0.09518 -0.07615 RFO step: Lambda0=2.142021854D-05 Lambda=-4.66470038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06697127 RMS(Int)= 0.00602827 Iteration 2 RMS(Cart)= 0.00723194 RMS(Int)= 0.00182837 Iteration 3 RMS(Cart)= 0.00006572 RMS(Int)= 0.00182543 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00182543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63072 -0.00018 0.00000 -0.00059 -0.00059 2.63012 R2 2.62293 -0.00022 0.00000 0.00031 0.00031 2.62324 R3 2.04702 -0.00004 0.00000 0.00003 0.00003 2.04705 R4 2.63239 -0.00019 0.00000 -0.00034 -0.00034 2.63205 R5 2.04787 -0.00004 0.00000 -0.00002 -0.00002 2.04785 R6 2.62062 -0.00021 0.00000 0.00000 0.00000 2.62062 R7 2.04717 -0.00004 0.00000 0.00005 0.00005 2.04721 R8 2.64937 -0.00020 0.00000 -0.00134 -0.00134 2.64802 R9 2.04361 -0.00003 0.00000 0.00009 0.00009 2.04370 R10 2.64633 -0.00019 0.00000 -0.00104 -0.00104 2.64529 R11 2.78671 -0.00044 0.00000 0.00608 0.00608 2.79279 R12 2.04404 -0.00002 0.00000 0.00028 0.00028 2.04432 R13 2.68029 0.00148 0.00000 0.00302 0.00432 2.68461 R14 2.44437 -0.00046 0.00000 -0.00501 -0.00485 2.43952 R15 2.05502 0.00008 0.00000 0.00280 0.00280 2.05781 R16 2.04400 0.00018 0.00000 0.00060 0.00060 2.04460 R17 2.59105 0.00293 0.00000 0.07327 0.07532 2.66637 R18 2.12149 0.00205 0.00000 0.08250 0.08032 2.20181 R19 2.51717 0.00120 0.00000 -0.12439 -0.12704 2.39013 R20 1.81981 -0.00011 0.00000 0.00116 0.00116 1.82097 R21 2.45880 -0.00127 0.00000 -0.08357 -0.08283 2.37597 A1 2.09524 0.00000 0.00000 -0.00013 -0.00013 2.09511 A2 2.09623 0.00001 0.00000 -0.00003 -0.00003 2.09620 A3 2.09169 -0.00001 0.00000 0.00016 0.00016 2.09185 A4 2.09431 -0.00001 0.00000 -0.00031 -0.00031 2.09399 A5 2.09398 0.00000 0.00000 0.00015 0.00015 2.09413 A6 2.09490 0.00001 0.00000 0.00015 0.00016 2.09506 A7 2.09588 0.00000 0.00000 -0.00013 -0.00013 2.09575 A8 2.09530 0.00000 0.00000 -0.00014 -0.00014 2.09516 A9 2.09199 -0.00001 0.00000 0.00028 0.00028 2.09227 A10 2.10132 0.00000 0.00000 0.00062 0.00062 2.10194 A11 2.10763 0.00007 0.00000 0.00181 0.00181 2.10944 A12 2.07422 -0.00007 0.00000 -0.00243 -0.00243 2.07179 A13 2.07759 -0.00000 0.00000 -0.00051 -0.00051 2.07708 A14 2.08475 -0.00006 0.00000 -0.00078 -0.00079 2.08396 A15 2.12077 0.00006 0.00000 0.00125 0.00125 2.12202 A16 2.10198 -0.00000 0.00000 0.00047 0.00047 2.10245 A17 2.08708 0.00001 0.00000 0.00067 0.00067 2.08775 A18 2.09402 -0.00001 0.00000 -0.00121 -0.00122 2.09280 A19 2.18798 0.00018 0.00000 -0.01299 -0.01175 2.17624 A20 2.03355 -0.00027 0.00000 -0.00010 0.00179 2.03534 A21 2.05827 0.00005 0.00000 0.01181 0.00852 2.06679 A22 2.00299 -0.00059 0.00000 -0.00439 -0.00480 1.99819 A23 2.06828 -0.00031 0.00000 -0.00630 -0.00661 2.06167 A24 1.62963 0.00162 0.00000 0.00932 0.00627 1.63590 A25 2.00209 -0.00075 0.00000 -0.02154 -0.02153 1.98056 A26 1.62103 -0.00165 0.00000 -0.03792 -0.03526 1.58577 A27 2.05899 0.00225 0.00000 0.07207 0.07125 2.13024 A28 1.82450 -0.00129 0.00000 -0.00536 -0.01388 1.81062 A29 2.57260 0.00582 0.00000 0.12497 0.12185 2.69444 A30 2.14529 -0.00150 0.00000 -0.15520 -0.15537 1.98992 A31 1.38217 -0.00131 0.00000 0.02315 0.01444 1.39662 A32 1.87846 0.00136 0.00000 0.00285 0.00593 1.88439 A33 2.57389 0.00054 0.00000 0.01737 0.01491 2.58881 D1 -0.00172 -0.00000 0.00000 0.00266 0.00266 0.00094 D2 3.13689 -0.00002 0.00000 0.00177 0.00177 3.13866 D3 -3.13546 0.00003 0.00000 0.00281 0.00281 -3.13264 D4 0.00315 0.00001 0.00000 0.00193 0.00193 0.00508 D5 0.00845 0.00003 0.00000 -0.00226 -0.00226 0.00618 D6 -3.11837 0.00010 0.00000 0.00313 0.00314 -3.11524 D7 -3.14097 0.00000 0.00000 -0.00242 -0.00242 3.13979 D8 0.01539 0.00007 0.00000 0.00298 0.00298 0.01837 D9 -0.00520 -0.00002 0.00000 0.00056 0.00056 -0.00465 D10 3.14153 -0.00001 0.00000 -0.00074 -0.00074 3.14079 D11 3.13937 -0.00000 0.00000 0.00145 0.00145 3.14082 D12 0.00292 0.00000 0.00000 0.00015 0.00015 0.00307 D13 0.00541 0.00001 0.00000 -0.00416 -0.00416 0.00125 D14 -3.13100 0.00002 0.00000 -0.00309 -0.00308 -3.13409 D15 -3.14131 0.00000 0.00000 -0.00287 -0.00287 3.13900 D16 0.00546 0.00001 0.00000 -0.00180 -0.00179 0.00367 D17 0.00124 0.00002 0.00000 0.00451 0.00451 0.00576 D18 3.12946 -0.00005 0.00000 0.00110 0.00111 3.13057 D19 3.13776 0.00001 0.00000 0.00347 0.00347 3.14123 D20 -0.01721 -0.00006 0.00000 0.00006 0.00006 -0.01715 D21 -0.00818 -0.00004 0.00000 -0.00130 -0.00130 -0.00948 D22 3.11858 -0.00011 0.00000 -0.00670 -0.00670 3.11189 D23 -3.13611 0.00003 0.00000 0.00220 0.00220 -3.13391 D24 -0.00935 -0.00004 0.00000 -0.00320 -0.00320 -0.01255 D25 2.95519 -0.00096 0.00000 -0.09582 -0.09603 2.85916 D26 -0.09602 -0.00044 0.00000 -0.07931 -0.07910 -0.17512 D27 -0.20012 -0.00103 0.00000 -0.09933 -0.09954 -0.29966 D28 3.03186 -0.00051 0.00000 -0.08282 -0.08261 2.94925 D29 2.32019 -0.00032 0.00000 0.00380 0.00515 2.32534 D30 -0.13633 0.00230 0.00000 0.05757 0.05804 -0.07829 D31 -2.30955 -0.00144 0.00000 -0.03419 -0.03131 -2.34086 D32 -0.91295 -0.00086 0.00000 -0.01350 -0.01240 -0.92536 D33 2.91372 0.00176 0.00000 0.04027 0.04048 2.95420 D34 0.74050 -0.00198 0.00000 -0.05149 -0.04887 0.69163 D35 2.69461 -0.00166 0.00000 -0.08340 -0.07798 2.61663 D36 -0.36357 -0.00119 0.00000 -0.06688 -0.06108 -0.42465 D37 -0.74466 0.00211 0.00000 0.05300 0.05400 -0.69066 D38 1.26298 0.00151 0.00000 0.04601 0.04664 1.30962 D39 -2.92507 0.00038 0.00000 0.02233 0.02237 -2.90270 D40 -0.88579 0.00319 0.00000 0.20854 0.20985 -0.67594 D41 2.81718 -0.00164 0.00000 -0.15941 -0.16222 2.65496 D42 1.00022 -0.00250 0.00000 -0.18245 -0.18374 0.81648 D43 0.15368 0.00126 0.00000 0.03508 0.03244 0.18612 D44 -1.96376 0.00321 0.00000 0.19216 0.19217 -1.77159 Item Value Threshold Converged? Maximum Force 0.005817 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.425784 0.001800 NO RMS Displacement 0.071181 0.001200 NO Predicted change in Energy=-2.974111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009660 0.135444 0.049136 2 6 0 -0.004637 0.130506 1.440920 3 6 0 1.201998 0.052536 2.132225 4 6 0 2.398424 -0.025772 1.435394 5 6 0 2.404992 -0.025698 0.034136 6 6 0 1.187079 0.061581 -0.650395 7 1 0 1.176967 0.090645 -1.731764 8 6 0 3.693986 -0.095853 -0.685383 9 6 0 3.836072 -0.429222 -2.059020 10 1 0 4.494222 0.233704 -2.618642 11 1 0 2.950086 -0.720623 -2.607426 12 8 0 4.761855 0.046998 0.025795 13 1 0 3.342113 -0.093746 1.959249 14 1 0 1.207214 0.049365 3.215547 15 1 0 -0.939235 0.190949 1.986102 16 1 0 -0.946363 0.204383 -0.490560 17 1 0 5.557868 -0.589068 -0.539316 18 8 0 5.957937 -1.591097 -1.199323 19 1 0 6.703471 -1.405356 -1.780903 20 1 0 4.901159 -1.324958 -1.826395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391802 0.000000 3 C 2.411276 1.392821 0.000000 4 C 2.783266 2.408143 1.386773 0.000000 5 C 2.420070 2.794593 2.419771 1.401274 0.000000 6 C 1.388158 2.408015 2.782675 2.413608 1.399826 7 H 2.140490 3.385810 3.864259 3.396528 2.154062 8 C 3.782858 4.272261 3.764430 2.486180 1.477882 9 C 4.421858 5.226272 4.973627 3.800071 2.567513 10 H 5.235614 6.060564 5.782932 4.571095 3.386651 11 H 4.068202 5.083691 5.110565 4.139027 2.785300 12 O 4.772392 4.972826 4.136382 2.752830 2.357999 13 H 3.864640 3.394067 2.152071 1.081477 2.142168 14 H 3.393281 2.150458 1.083339 2.143261 3.400247 15 H 2.149192 1.083674 2.150673 3.389722 3.878268 16 H 1.083252 2.150098 3.393746 3.866506 3.399973 17 H 5.645225 5.948158 5.149989 3.768139 3.253745 18 O 6.336546 6.744412 6.034873 4.697032 4.073735 19 H 7.126657 7.598535 6.906825 5.548086 4.865670 20 H 5.455872 6.071290 5.590345 4.311709 3.373500 6 7 8 9 10 6 C 0.000000 7 H 1.081807 0.000000 8 C 2.512090 2.732230 0.000000 9 C 3.040111 2.729138 1.420635 0.000000 10 H 3.852379 3.436742 2.118131 1.088949 0.000000 11 H 2.747728 2.137496 2.153595 1.081958 1.815274 12 O 3.638196 3.992786 1.290939 2.330303 2.664495 13 H 3.387999 4.283157 2.667939 4.062392 4.731984 14 H 3.866014 4.947576 4.628431 5.912783 6.698968 15 H 3.389552 4.279124 5.355915 6.288973 7.122356 16 H 2.144181 2.462124 4.654131 5.072790 5.842051 17 H 4.420348 4.590885 1.933559 2.302093 2.476265 18 O 5.078755 5.096020 2.761406 2.567362 2.736207 19 H 5.818981 5.725616 3.460052 3.041737 2.875605 20 H 4.135198 3.985284 2.066367 1.410982 1.795183 11 12 13 14 15 11 H 0.000000 12 O 3.287187 0.000000 13 H 4.626141 2.402857 0.000000 14 H 6.126785 4.775981 2.481241 0.000000 15 H 6.087551 6.030419 4.290887 2.477666 0.000000 16 H 4.529798 5.733684 4.947875 4.289190 2.476708 17 H 3.330902 1.165147 3.376054 5.782282 7.014165 18 O 3.433314 2.369574 4.365910 6.689661 7.803436 19 H 3.903831 3.023800 5.196902 7.568987 8.668880 20 H 2.186760 2.309172 4.275232 6.399623 7.137458 16 17 18 19 20 16 H 0.000000 17 H 6.552629 0.000000 18 O 7.169062 1.264803 0.000000 19 H 7.923143 1.876239 0.963616 0.000000 20 H 6.190061 1.621533 1.257310 1.804677 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534932 1.113085 0.123175 2 6 0 3.129338 -0.141961 0.216188 3 6 0 2.346805 -1.290834 0.128537 4 6 0 0.975053 -1.185783 -0.045811 5 6 0 0.365430 0.072659 -0.136653 6 6 0 1.162553 1.220511 -0.055770 7 1 0 0.710831 2.198795 -0.151761 8 6 0 -1.096395 0.157986 -0.336463 9 6 0 -1.875002 1.326595 -0.121222 10 1 0 -2.576100 1.555741 -0.922322 11 1 0 -1.381939 2.200643 0.283208 12 8 0 -1.707261 -0.944411 -0.615904 13 1 0 0.354523 -2.069298 -0.108562 14 1 0 2.808443 -2.268280 0.200049 15 1 0 4.201126 -0.224798 0.353151 16 1 0 3.142639 2.007835 0.182755 17 1 0 -2.770748 -0.793641 -0.164428 18 8 0 -3.592401 -0.391678 0.709093 19 1 0 -4.467678 -0.189365 0.360503 20 1 0 -2.880089 0.637525 0.590011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2954323 0.7226887 0.6196618 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 500.6394567480 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.26D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.006484 0.000420 0.002050 Ang= -0.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.414431437 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16261707D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.26D+02 8.49D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.55D+01 1.59D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.36D-01 8.34D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.90D-03 4.05D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.57D-06 2.29D-04. 54 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 6.76D-09 1.25D-05. 15 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 7.59D-12 3.71D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 1.02D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 372 with 63 vectors. Isotropic polarizability for W= 0.000000 117.38 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012036 0.000028530 0.000007947 2 6 0.000003472 0.000008469 0.000006295 3 6 -0.000007101 -0.000020272 0.000002757 4 6 0.000036212 -0.000335735 -0.000063051 5 6 0.000084379 -0.000468075 0.000067831 6 6 0.000060724 0.000308189 -0.000016305 7 1 0.000042008 -0.000001070 -0.000048583 8 6 -0.000229716 0.000433135 -0.000098728 9 6 -0.001013201 -0.000691085 0.000283514 10 1 0.000091323 -0.000176559 -0.000153383 11 1 -0.000240539 0.000525365 -0.000087491 12 8 -0.002236240 0.004662015 -0.002695611 13 1 0.000027672 0.000043611 0.000027209 14 1 0.000000425 -0.000010443 -0.000000898 15 1 0.000003681 -0.000005673 -0.000000377 16 1 0.000003122 0.000011393 -0.000001876 17 1 0.002379455 -0.004538126 0.006727288 18 8 0.000841419 0.000664589 -0.003762501 19 1 -0.000157666 0.000348228 -0.000537636 20 1 0.000298535 -0.000786487 0.000343599 ------------------------------------------------------------------- Cartesian Forces: Max 0.006727288 RMS 0.001442092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002262626 RMS 0.000435074 Search for a saddle point. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07410 0.00342 0.00388 0.00633 0.00899 Eigenvalues --- 0.01545 0.01699 0.01749 0.01917 0.02158 Eigenvalues --- 0.02310 0.02380 0.02492 0.02596 0.02749 Eigenvalues --- 0.02818 0.02838 0.03342 0.03589 0.03803 Eigenvalues --- 0.07177 0.07370 0.07568 0.08411 0.10928 Eigenvalues --- 0.11435 0.11760 0.12420 0.12691 0.15077 Eigenvalues --- 0.18531 0.19557 0.19696 0.19985 0.21746 Eigenvalues --- 0.22528 0.26894 0.29715 0.31895 0.34275 Eigenvalues --- 0.35456 0.35534 0.35761 0.35824 0.36222 Eigenvalues --- 0.36642 0.38182 0.41326 0.41670 0.45484 Eigenvalues --- 0.45943 0.50422 0.53064 0.53397 Eigenvectors required to have negative eigenvalues: R21 R17 R19 R18 D32 1 -0.57268 0.49491 0.44588 -0.38250 0.12066 D29 R13 A26 R14 A22 1 0.11775 -0.10624 -0.10257 0.09938 0.06220 RFO step: Lambda0=2.474317480D-07 Lambda=-1.17989688D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04562037 RMS(Int)= 0.00154209 Iteration 2 RMS(Cart)= 0.00139931 RMS(Int)= 0.00057402 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00057399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63012 0.00002 0.00000 -0.00007 -0.00007 2.63006 R2 2.62324 -0.00001 0.00000 0.00044 0.00044 2.62368 R3 2.04705 -0.00000 0.00000 0.00007 0.00007 2.04712 R4 2.63205 0.00001 0.00000 0.00012 0.00012 2.63217 R5 2.04785 -0.00000 0.00000 0.00002 0.00002 2.04787 R6 2.62062 -0.00000 0.00000 0.00028 0.00028 2.62090 R7 2.04721 -0.00000 0.00000 0.00006 0.00006 2.04728 R8 2.64802 -0.00005 0.00000 -0.00086 -0.00086 2.64717 R9 2.04370 0.00003 0.00000 0.00024 0.00024 2.04394 R10 2.64529 -0.00007 0.00000 -0.00062 -0.00062 2.64467 R11 2.79279 -0.00026 0.00000 0.00271 0.00271 2.79551 R12 2.04432 0.00005 0.00000 0.00047 0.00047 2.04479 R13 2.68461 0.00015 0.00000 -0.00292 -0.00251 2.68210 R14 2.43952 0.00017 0.00000 -0.00258 -0.00261 2.43691 R15 2.05781 0.00003 0.00000 0.00030 0.00030 2.05811 R16 2.04460 0.00010 0.00000 0.00033 0.00033 2.04494 R17 2.66637 0.00118 0.00000 0.02272 0.02330 2.68967 R18 2.20181 0.00226 0.00000 0.04769 0.04702 2.24883 R19 2.39013 0.00141 0.00000 -0.03545 -0.03616 2.35397 R20 1.82097 0.00027 0.00000 0.00084 0.00084 1.82181 R21 2.37597 0.00045 0.00000 -0.02175 -0.02150 2.35448 A1 2.09511 -0.00001 0.00000 -0.00025 -0.00025 2.09486 A2 2.09620 0.00001 0.00000 -0.00004 -0.00004 2.09616 A3 2.09185 0.00000 0.00000 0.00029 0.00029 2.09215 A4 2.09399 0.00001 0.00000 0.00015 0.00015 2.09415 A5 2.09413 -0.00000 0.00000 -0.00003 -0.00003 2.09410 A6 2.09506 -0.00001 0.00000 -0.00013 -0.00012 2.09493 A7 2.09575 -0.00001 0.00000 -0.00008 -0.00008 2.09567 A8 2.09516 0.00001 0.00000 -0.00014 -0.00014 2.09502 A9 2.09227 0.00000 0.00000 0.00023 0.00023 2.09249 A10 2.10194 -0.00005 0.00000 -0.00034 -0.00035 2.10159 A11 2.10944 0.00001 0.00000 0.00068 0.00068 2.11012 A12 2.07179 0.00004 0.00000 -0.00033 -0.00033 2.07146 A13 2.07708 0.00010 0.00000 0.00077 0.00077 2.07785 A14 2.08396 0.00000 0.00000 0.00073 0.00073 2.08469 A15 2.12202 -0.00010 0.00000 -0.00152 -0.00152 2.12050 A16 2.10245 -0.00005 0.00000 -0.00024 -0.00024 2.10221 A17 2.08775 0.00007 0.00000 0.00177 0.00177 2.08952 A18 2.09280 -0.00002 0.00000 -0.00158 -0.00158 2.09123 A19 2.17624 -0.00031 0.00000 -0.01025 -0.00978 2.16646 A20 2.03534 -0.00023 0.00000 -0.00116 -0.00068 2.03466 A21 2.06679 0.00052 0.00000 0.01081 0.00983 2.07662 A22 1.99819 0.00002 0.00000 0.00555 0.00513 2.00332 A23 2.06167 -0.00021 0.00000 -0.00194 -0.00169 2.05998 A24 1.63590 0.00051 0.00000 -0.00431 -0.00407 1.63183 A25 1.98056 -0.00009 0.00000 -0.00041 -0.00036 1.98020 A26 1.58577 -0.00036 0.00000 -0.01516 -0.01522 1.57055 A27 2.13024 0.00023 0.00000 0.01473 0.01462 2.14486 A28 1.81062 -0.00039 0.00000 0.01293 0.00992 1.82054 A29 2.69444 0.00044 0.00000 0.01857 0.01541 2.70985 A30 1.98992 0.00001 0.00000 -0.02666 -0.02601 1.96391 A31 1.39662 -0.00017 0.00000 0.02836 0.02594 1.42256 A32 1.88439 0.00038 0.00000 -0.00824 -0.00761 1.87678 A33 2.58881 0.00004 0.00000 0.00436 0.00326 2.59206 D1 0.00094 0.00001 0.00000 0.00304 0.00304 0.00398 D2 3.13866 0.00001 0.00000 0.00262 0.00262 3.14128 D3 -3.13264 0.00001 0.00000 0.00230 0.00230 -3.13035 D4 0.00508 0.00000 0.00000 0.00188 0.00188 0.00695 D5 0.00618 -0.00002 0.00000 -0.00440 -0.00440 0.00178 D6 -3.11524 -0.00000 0.00000 -0.00160 -0.00160 -3.11684 D7 3.13979 -0.00001 0.00000 -0.00366 -0.00366 3.13613 D8 0.01837 0.00000 0.00000 -0.00086 -0.00086 0.01751 D9 -0.00465 0.00001 0.00000 0.00178 0.00178 -0.00287 D10 3.14079 -0.00000 0.00000 0.00008 0.00008 3.14087 D11 3.14082 0.00001 0.00000 0.00220 0.00220 -3.14017 D12 0.00307 -0.00000 0.00000 0.00050 0.00050 0.00357 D13 0.00125 -0.00002 0.00000 -0.00526 -0.00526 -0.00401 D14 -3.13409 -0.00003 0.00000 -0.00588 -0.00588 -3.13997 D15 3.13900 -0.00001 0.00000 -0.00356 -0.00356 3.13544 D16 0.00367 -0.00002 0.00000 -0.00419 -0.00419 -0.00052 D17 0.00576 0.00002 0.00000 0.00389 0.00389 0.00964 D18 3.13057 -0.00000 0.00000 0.00272 0.00272 3.13328 D19 3.14123 0.00002 0.00000 0.00450 0.00450 -3.13746 D20 -0.01715 0.00001 0.00000 0.00333 0.00333 -0.01382 D21 -0.00948 0.00000 0.00000 0.00095 0.00094 -0.00853 D22 3.11189 -0.00001 0.00000 -0.00182 -0.00182 3.11007 D23 -3.13391 0.00002 0.00000 0.00212 0.00212 -3.13179 D24 -0.01255 0.00000 0.00000 -0.00065 -0.00065 -0.01319 D25 2.85916 -0.00044 0.00000 -0.08124 -0.08127 2.77788 D26 -0.17512 -0.00030 0.00000 -0.07528 -0.07525 -0.25037 D27 -0.29966 -0.00045 0.00000 -0.08242 -0.08245 -0.38212 D28 2.94925 -0.00032 0.00000 -0.07647 -0.07643 2.87282 D29 2.32534 0.00010 0.00000 0.01949 0.01948 2.34482 D30 -0.07829 0.00049 0.00000 0.01545 0.01557 -0.06272 D31 -2.34086 -0.00007 0.00000 0.00128 0.00123 -2.33963 D32 -0.92536 -0.00008 0.00000 0.01273 0.01269 -0.91266 D33 2.95420 0.00030 0.00000 0.00869 0.00879 2.96299 D34 0.69163 -0.00025 0.00000 -0.00548 -0.00556 0.68607 D35 2.61663 -0.00016 0.00000 -0.04581 -0.04573 2.57090 D36 -0.42465 0.00001 0.00000 -0.03894 -0.03881 -0.46346 D37 -0.69066 0.00029 0.00000 -0.01147 -0.01072 -0.70138 D38 1.30962 0.00031 0.00000 -0.00729 -0.00684 1.30278 D39 -2.90270 0.00002 0.00000 -0.01345 -0.01320 -2.91590 D40 -0.67594 0.00149 0.00000 0.21074 0.21089 -0.46505 D41 2.65496 -0.00132 0.00000 -0.20104 -0.20164 2.45332 D42 0.81648 -0.00167 0.00000 -0.20534 -0.20506 0.61143 D43 0.18612 0.00027 0.00000 0.05073 0.05136 0.23748 D44 -1.77159 0.00033 0.00000 0.07043 0.07108 -1.70052 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.169224 0.001800 NO RMS Displacement 0.046075 0.001200 NO Predicted change in Energy=-6.911671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009435 0.173548 0.049286 2 6 0 -0.002243 0.132433 1.440425 3 6 0 1.204371 0.021358 2.127360 4 6 0 2.398933 -0.051788 1.426488 5 6 0 2.402550 -0.019585 0.026043 6 6 0 1.185244 0.099121 -0.654156 7 1 0 1.175882 0.154703 -1.734745 8 6 0 3.689830 -0.088360 -0.699604 9 6 0 3.818951 -0.484500 -2.056374 10 1 0 4.465478 0.152481 -2.658381 11 1 0 2.928508 -0.810172 -2.577969 12 8 0 4.756370 0.111032 -0.002691 13 1 0 3.343396 -0.139762 1.946218 14 1 0 1.210962 -0.010040 3.210257 15 1 0 -0.935122 0.190871 1.988786 16 1 0 -0.945921 0.270409 -0.486551 17 1 0 5.577633 -0.579131 -0.517831 18 8 0 5.983297 -1.554881 -1.177404 19 1 0 6.708476 -1.324644 -1.769452 20 1 0 4.918387 -1.348373 -1.790327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391765 0.000000 3 C 2.411405 1.392887 0.000000 4 C 2.783468 2.408272 1.386920 0.000000 5 C 2.419817 2.794032 2.419264 1.400820 0.000000 6 C 1.388390 2.408008 2.782668 2.413482 1.399499 7 H 2.141985 3.386765 3.864511 3.395863 2.153013 8 C 3.783383 4.273157 3.765802 2.487573 1.479318 9 C 4.418526 5.216295 4.959390 3.786030 2.561015 10 H 5.230367 6.063096 5.792695 4.582411 3.389898 11 H 4.062227 5.062144 5.079784 4.109900 2.771740 12 O 4.766498 4.972669 4.142686 2.761625 2.357616 13 H 3.864969 3.394586 2.152719 1.081605 2.141659 14 H 3.393348 2.150458 1.083373 2.143560 3.399881 15 H 2.149152 1.083687 2.150667 3.389835 3.877719 16 H 1.083287 2.150071 3.393864 3.866727 3.399869 17 H 5.665993 5.956182 5.146168 3.763324 3.269563 18 O 6.356498 6.747351 6.020309 4.678377 4.077642 19 H 7.119179 7.580246 6.876920 5.514196 4.844376 20 H 5.475751 6.069855 5.569411 4.286803 3.375546 6 7 8 9 10 6 C 0.000000 7 H 1.082058 0.000000 8 C 2.512004 2.729565 0.000000 9 C 3.040270 2.738218 1.419304 0.000000 10 H 3.844438 3.416803 2.120481 1.089107 0.000000 11 H 2.750790 2.171108 2.151483 1.082133 1.815335 12 O 3.630081 3.977664 1.289556 2.334744 2.671895 13 H 3.387718 4.281859 2.668902 4.045460 4.748348 14 H 3.866040 4.947870 4.630112 5.896111 6.712615 15 H 3.389618 4.280459 5.356826 6.278587 7.124893 16 H 2.144597 2.464432 4.654492 5.073287 5.832151 17 H 4.446538 4.625452 1.959005 2.338596 2.520734 18 O 5.102041 5.132693 2.763869 2.569571 2.722527 19 H 5.811806 5.727064 3.432958 3.022833 2.828981 20 H 4.162029 4.033444 2.070426 1.423312 1.791985 11 12 13 14 15 11 H 0.000000 12 O 3.289643 0.000000 13 H 4.592369 2.420256 0.000000 14 H 6.090463 4.786189 2.482317 0.000000 15 H 6.065062 6.030376 4.291485 2.477505 0.000000 16 H 4.533530 5.725002 4.948217 4.289194 2.476638 17 H 3.363839 1.190029 3.355056 5.769777 7.020827 18 O 3.442079 2.379194 4.327662 6.664329 7.806211 19 H 3.899556 2.998888 5.151108 7.533150 8.651342 20 H 2.206730 2.313386 4.231207 6.367258 7.135442 16 17 18 19 20 16 H 0.000000 17 H 6.578713 0.000000 18 O 7.198821 1.245667 0.000000 19 H 7.923372 1.844220 0.964061 0.000000 20 H 6.221768 1.626525 1.245935 1.790368 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546082 1.101661 0.094314 2 6 0 3.127745 -0.157110 0.213364 3 6 0 2.333292 -1.299621 0.152977 4 6 0 0.962329 -1.184345 -0.022295 5 6 0 0.365498 0.077951 -0.134989 6 6 0 1.173684 1.219175 -0.079867 7 1 0 0.729491 2.199125 -0.194935 8 6 0 -1.097375 0.175691 -0.332044 9 6 0 -1.864173 1.334482 -0.042826 10 1 0 -2.579022 1.613488 -0.815678 11 1 0 -1.357955 2.181335 0.401692 12 8 0 -1.707332 -0.908174 -0.672844 13 1 0 0.332605 -2.062457 -0.069579 14 1 0 2.785304 -2.279894 0.244880 15 1 0 4.199059 -0.248026 0.349006 16 1 0 3.163458 1.991068 0.130553 17 1 0 -2.779947 -0.813817 -0.166127 18 8 0 -3.598091 -0.416624 0.685087 19 1 0 -4.451944 -0.190003 0.299093 20 1 0 -2.880153 0.600249 0.631345 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2964010 0.7224418 0.6200766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 500.5649458256 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.24D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.005447 0.000075 0.001498 Ang= -0.65 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.415162352 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.17068096D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.20D+02 8.10D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.48D+01 1.55D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.24D-01 8.27D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.83D-03 3.87D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.49D-06 2.18D-04. 54 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 6.50D-09 9.55D-06. 15 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 7.06D-12 2.72D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 9.06D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 372 with 63 vectors. Isotropic polarizability for W= 0.000000 116.98 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001832 0.000008488 0.000010121 2 6 0.000002712 0.000001934 -0.000001645 3 6 -0.000004029 -0.000008647 0.000005231 4 6 0.000030050 -0.000082512 -0.000049232 5 6 -0.000026117 -0.000054748 0.000003139 6 6 0.000038652 0.000074490 -0.000010139 7 1 0.000016806 -0.000035787 -0.000026762 8 6 -0.000127839 -0.000085307 0.000004437 9 6 -0.000135937 -0.000013790 -0.000022840 10 1 0.000008067 -0.000010684 -0.000021644 11 1 -0.000042964 0.000060128 -0.000011866 12 8 -0.000126571 0.001532500 -0.000718953 13 1 0.000007423 0.000023425 0.000023165 14 1 0.000000817 -0.000003955 -0.000000975 15 1 0.000002244 -0.000001943 -0.000000042 16 1 0.000000939 0.000003363 -0.000000338 17 1 -0.000049770 -0.001853138 0.001713576 18 8 0.000699879 0.000539565 -0.001002986 19 1 -0.000117215 0.000113255 -0.000111031 20 1 -0.000175316 -0.000206636 0.000218784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853138 RMS 0.000433501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000544905 RMS 0.000119500 Search for a saddle point. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07543 0.00320 0.00475 0.00492 0.00827 Eigenvalues --- 0.01549 0.01704 0.01746 0.01872 0.02154 Eigenvalues --- 0.02327 0.02450 0.02494 0.02650 0.02786 Eigenvalues --- 0.02819 0.02852 0.03477 0.03693 0.03806 Eigenvalues --- 0.07113 0.07513 0.08128 0.08241 0.10920 Eigenvalues --- 0.11410 0.11748 0.12417 0.12678 0.14995 Eigenvalues --- 0.18561 0.19548 0.19683 0.19862 0.21245 Eigenvalues --- 0.21882 0.26721 0.29227 0.31572 0.34230 Eigenvalues --- 0.35448 0.35519 0.35747 0.35800 0.36257 Eigenvalues --- 0.36573 0.37995 0.41265 0.41532 0.45484 Eigenvalues --- 0.45943 0.50418 0.52993 0.53601 Eigenvectors required to have negative eigenvalues: R21 R17 R19 R18 D32 1 -0.55727 0.48972 0.44808 -0.41194 0.11769 D29 R13 A26 R14 A22 1 0.11450 -0.10571 -0.10414 0.10002 0.06132 RFO step: Lambda0=3.971016379D-07 Lambda=-1.48749841D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01004433 RMS(Int)= 0.00029276 Iteration 2 RMS(Cart)= 0.00031991 RMS(Int)= 0.00014455 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63006 0.00001 0.00000 0.00001 0.00001 2.63007 R2 2.62368 0.00000 0.00000 0.00011 0.00011 2.62379 R3 2.04712 -0.00000 0.00000 0.00003 0.00003 2.04714 R4 2.63217 0.00001 0.00000 -0.00002 -0.00002 2.63215 R5 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04788 R6 2.62090 0.00000 0.00000 0.00015 0.00015 2.62105 R7 2.04728 -0.00000 0.00000 0.00003 0.00003 2.04730 R8 2.64717 -0.00003 0.00000 -0.00031 -0.00031 2.64686 R9 2.04394 0.00002 0.00000 0.00008 0.00008 2.04402 R10 2.64467 -0.00004 0.00000 -0.00017 -0.00017 2.64450 R11 2.79551 -0.00009 0.00000 0.00102 0.00102 2.79653 R12 2.04479 0.00002 0.00000 0.00012 0.00012 2.04492 R13 2.68210 0.00003 0.00000 -0.00165 -0.00151 2.68058 R14 2.43691 0.00013 0.00000 0.00032 0.00034 2.43724 R15 2.05811 0.00001 0.00000 -0.00013 -0.00013 2.05798 R16 2.04494 0.00002 0.00000 -0.00002 -0.00002 2.04492 R17 2.68967 0.00022 0.00000 0.01495 0.01511 2.70478 R18 2.24883 0.00054 0.00000 0.01753 0.01733 2.26616 R19 2.35397 0.00012 0.00000 -0.01637 -0.01659 2.33738 R20 1.82181 0.00001 0.00000 0.00021 0.00021 1.82202 R21 2.35448 0.00019 0.00000 -0.01234 -0.01228 2.34219 A1 2.09486 -0.00001 0.00000 -0.00002 -0.00002 2.09484 A2 2.09616 0.00000 0.00000 -0.00003 -0.00003 2.09613 A3 2.09215 0.00000 0.00000 0.00005 0.00005 2.09220 A4 2.09415 0.00001 0.00000 -0.00003 -0.00003 2.09411 A5 2.09410 -0.00000 0.00000 0.00002 0.00002 2.09412 A6 2.09493 -0.00000 0.00000 0.00001 0.00001 2.09494 A7 2.09567 -0.00000 0.00000 -0.00002 -0.00002 2.09565 A8 2.09502 0.00000 0.00000 -0.00003 -0.00003 2.09499 A9 2.09249 0.00000 0.00000 0.00005 0.00005 2.09254 A10 2.10159 -0.00002 0.00000 -0.00002 -0.00002 2.10158 A11 2.11012 -0.00000 0.00000 0.00007 0.00007 2.11020 A12 2.07146 0.00003 0.00000 -0.00005 -0.00005 2.07140 A13 2.07785 0.00005 0.00000 0.00012 0.00012 2.07797 A14 2.08469 0.00001 0.00000 -0.00015 -0.00015 2.08454 A15 2.12050 -0.00006 0.00000 0.00003 0.00003 2.12052 A16 2.10221 -0.00002 0.00000 -0.00004 -0.00004 2.10217 A17 2.08952 0.00003 0.00000 0.00035 0.00035 2.08987 A18 2.09123 -0.00001 0.00000 -0.00031 -0.00031 2.09092 A19 2.16646 -0.00011 0.00000 -0.00277 -0.00268 2.16378 A20 2.03466 0.00001 0.00000 0.00033 0.00045 2.03511 A21 2.07662 0.00009 0.00000 0.00246 0.00226 2.07888 A22 2.00332 -0.00002 0.00000 0.00206 0.00204 2.00536 A23 2.05998 -0.00004 0.00000 0.00090 0.00094 2.06092 A24 1.63183 0.00015 0.00000 -0.00238 -0.00245 1.62937 A25 1.98020 -0.00000 0.00000 0.00085 0.00084 1.98104 A26 1.57055 -0.00008 0.00000 -0.00657 -0.00646 1.56409 A27 2.14486 0.00001 0.00000 0.00336 0.00331 2.14817 A28 1.82054 -0.00028 0.00000 -0.00034 -0.00105 1.81950 A29 2.70985 0.00045 0.00000 0.01461 0.01398 2.72383 A30 1.96391 0.00003 0.00000 -0.01335 -0.01333 1.95058 A31 1.42256 -0.00017 0.00000 0.00647 0.00572 1.42828 A32 1.87678 0.00008 0.00000 -0.00545 -0.00525 1.87153 A33 2.59206 -0.00001 0.00000 0.00070 0.00047 2.59253 D1 0.00398 0.00000 0.00000 0.00051 0.00051 0.00449 D2 3.14128 0.00000 0.00000 0.00041 0.00041 -3.14150 D3 -3.13035 -0.00000 0.00000 0.00035 0.00035 -3.12999 D4 0.00695 -0.00000 0.00000 0.00025 0.00025 0.00720 D5 0.00178 -0.00001 0.00000 -0.00079 -0.00079 0.00099 D6 -3.11684 -0.00002 0.00000 -0.00106 -0.00106 -3.11789 D7 3.13613 -0.00000 0.00000 -0.00064 -0.00064 3.13549 D8 0.01751 -0.00001 0.00000 -0.00090 -0.00090 0.01661 D9 -0.00287 0.00000 0.00000 0.00038 0.00038 -0.00249 D10 3.14087 0.00000 0.00000 -0.00008 -0.00008 3.14079 D11 -3.14017 0.00000 0.00000 0.00049 0.00049 -3.13968 D12 0.00357 -0.00000 0.00000 0.00003 0.00003 0.00360 D13 -0.00401 -0.00000 0.00000 -0.00099 -0.00099 -0.00500 D14 -3.13997 -0.00001 0.00000 -0.00182 -0.00182 3.14140 D15 3.13544 -0.00000 0.00000 -0.00053 -0.00053 3.13491 D16 -0.00052 -0.00001 0.00000 -0.00136 -0.00136 -0.00188 D17 0.00964 -0.00000 0.00000 0.00071 0.00071 0.01035 D18 3.13328 0.00000 0.00000 0.00060 0.00060 3.13389 D19 -3.13746 0.00001 0.00000 0.00151 0.00151 -3.13594 D20 -0.01382 0.00001 0.00000 0.00141 0.00141 -0.01240 D21 -0.00853 0.00001 0.00000 0.00019 0.00019 -0.00834 D22 3.11007 0.00002 0.00000 0.00046 0.00046 3.11052 D23 -3.13179 0.00000 0.00000 0.00030 0.00030 -3.13149 D24 -0.01319 0.00001 0.00000 0.00057 0.00057 -0.01263 D25 2.77788 -0.00006 0.00000 -0.01171 -0.01173 2.76616 D26 -0.25037 -0.00005 0.00000 -0.01213 -0.01211 -0.26248 D27 -0.38212 -0.00005 0.00000 -0.01181 -0.01183 -0.39395 D28 2.87282 -0.00005 0.00000 -0.01223 -0.01221 2.86061 D29 2.34482 -0.00002 0.00000 0.00805 0.00812 2.35293 D30 -0.06272 0.00006 0.00000 0.00275 0.00279 -0.05993 D31 -2.33963 -0.00004 0.00000 -0.00015 -0.00001 -2.33964 D32 -0.91266 -0.00003 0.00000 0.00834 0.00839 -0.90428 D33 2.96299 0.00005 0.00000 0.00304 0.00307 2.96605 D34 0.68607 -0.00005 0.00000 0.00014 0.00026 0.68634 D35 2.57090 -0.00011 0.00000 -0.02139 -0.02111 2.54979 D36 -0.46346 -0.00009 0.00000 -0.02144 -0.02114 -0.48460 D37 -0.70138 0.00008 0.00000 -0.01169 -0.01167 -0.71305 D38 1.30278 0.00006 0.00000 -0.01013 -0.01010 1.29268 D39 -2.91590 0.00000 0.00000 -0.01273 -0.01267 -2.92857 D40 -0.46505 0.00042 0.00000 0.09754 0.09758 -0.36747 D41 2.45332 -0.00039 0.00000 -0.09751 -0.09769 2.35563 D42 0.61143 -0.00041 0.00000 -0.09465 -0.09473 0.51670 D43 0.23748 0.00014 0.00000 0.03162 0.03145 0.26894 D44 -1.70052 0.00016 0.00000 0.04361 0.04364 -1.65688 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.063594 0.001800 NO RMS Displacement 0.010214 0.001200 NO Predicted change in Energy=-7.673368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009315 0.180006 0.049250 2 6 0 -0.001786 0.133601 1.440227 3 6 0 1.204799 0.017216 2.126306 4 6 0 2.399044 -0.055492 1.424693 5 6 0 2.402148 -0.018715 0.024521 6 6 0 1.184992 0.104953 -0.654873 7 1 0 1.175740 0.163633 -1.735364 8 6 0 3.689555 -0.087922 -0.701963 9 6 0 3.815176 -0.493292 -2.055494 10 1 0 4.463747 0.135224 -2.664040 11 1 0 2.923999 -0.822886 -2.573341 12 8 0 4.756372 0.120517 -0.007796 13 1 0 3.343704 -0.145871 1.943738 14 1 0 1.211667 -0.018231 3.209090 15 1 0 -0.934345 0.192147 1.989126 16 1 0 -0.945748 0.281329 -0.485886 17 1 0 5.578749 -0.594325 -0.508576 18 8 0 5.988790 -1.550116 -1.178074 19 1 0 6.704276 -1.290991 -1.770158 20 1 0 4.923987 -1.356066 -1.782008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391772 0.000000 3 C 2.411377 1.392874 0.000000 4 C 2.783433 2.408315 1.386999 0.000000 5 C 2.419764 2.793980 2.419181 1.400658 0.000000 6 C 1.388449 2.408051 2.782634 2.413350 1.399407 7 H 2.142305 3.387012 3.864554 3.395651 2.152794 8 C 3.783880 4.273646 3.766188 2.487798 1.479860 9 C 4.417013 5.213661 4.956020 3.782698 2.558971 10 H 5.231848 6.065146 5.795005 4.584442 3.391497 11 H 4.060555 5.058045 5.074259 4.104723 2.769099 12 O 4.766400 4.973632 4.144724 2.764056 2.358559 13 H 3.864973 3.394692 2.152868 1.081646 2.141515 14 H 3.393330 2.150442 1.083386 2.143671 3.399812 15 H 2.149173 1.083690 2.150664 3.389895 3.877669 16 H 1.083301 2.150069 3.393841 3.866702 3.399845 17 H 5.668970 5.955677 5.142764 3.760106 3.272050 18 O 6.362147 6.751104 6.021796 4.679165 4.081106 19 H 7.109598 7.570159 6.865718 5.501687 4.831963 20 H 5.481833 6.071668 5.567152 4.283663 3.378125 6 7 8 9 10 6 C 0.000000 7 H 1.082123 0.000000 8 C 2.512420 2.729553 0.000000 9 C 3.039326 2.738732 1.418503 0.000000 10 H 3.845504 3.416758 2.121064 1.089039 0.000000 11 H 2.750555 2.175278 2.151349 1.082125 1.815771 12 O 3.629560 3.975836 1.289734 2.335739 2.672354 13 H 3.387584 4.281547 2.668840 4.041886 4.750277 14 H 3.866019 4.947928 4.630456 5.892350 6.715149 15 H 3.389679 4.280782 5.357318 6.275884 7.127032 16 H 2.144695 2.464906 4.655004 5.072484 5.833381 17 H 4.451460 4.633141 1.965425 2.348053 2.534067 18 O 5.107785 5.139354 2.766076 2.571253 2.715552 19 H 5.801295 5.716804 3.417157 3.010755 2.802336 20 H 4.169544 4.044875 2.073285 1.431306 1.792693 11 12 13 14 15 11 H 0.000000 12 O 3.290839 0.000000 13 H 4.586775 2.423856 0.000000 14 H 6.084083 4.788794 2.482537 0.000000 15 H 6.060793 6.031342 4.291622 2.477487 0.000000 16 H 4.533398 5.724386 4.948228 4.289175 2.476644 17 H 3.370933 1.199202 3.348191 5.764055 7.019790 18 O 3.445080 2.383153 4.325980 6.664442 7.810022 19 H 3.892906 2.982048 5.137876 7.522074 8.641785 20 H 2.215951 2.314351 4.224104 6.362561 7.137119 16 17 18 19 20 16 H 0.000000 17 H 6.583034 0.000000 18 O 7.205632 1.236890 0.000000 19 H 7.914822 1.828591 0.964173 0.000000 20 H 6.230151 1.621909 1.239434 1.781518 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547995 1.100022 0.089316 2 6 0 3.127917 -0.159152 0.212604 3 6 0 2.331744 -1.300688 0.156890 4 6 0 0.960824 -1.184005 -0.018409 5 6 0 0.365812 0.078653 -0.134594 6 6 0 1.175522 1.218886 -0.083830 7 1 0 0.732153 2.199000 -0.201262 8 6 0 -1.097623 0.177719 -0.330892 9 6 0 -1.861125 1.334972 -0.030928 10 1 0 -2.582194 1.619515 -0.795846 11 1 0 -1.352960 2.178218 0.418179 12 8 0 -1.707826 -0.903150 -0.681303 13 1 0 0.329876 -2.061390 -0.063785 14 1 0 2.782405 -2.281289 0.252022 15 1 0 4.199196 -0.251149 0.347808 16 1 0 3.166752 1.988639 0.121592 17 1 0 -2.779595 -0.822743 -0.149389 18 8 0 -3.601913 -0.418231 0.681310 19 1 0 -4.441985 -0.186177 0.268927 20 1 0 -2.882129 0.589968 0.640754 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2976741 0.7220401 0.6199139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 500.5186923652 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.24D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000629 0.000036 0.000252 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.415242422 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.17066918D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.18D+02 8.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.47D+01 1.53D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.21D-01 8.29D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.81D-03 3.87D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.50D-06 2.12D-04. 55 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 6.49D-09 8.78D-06. 15 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 6.98D-12 2.33D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 9.04D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 373 with 63 vectors. Isotropic polarizability for W= 0.000000 116.90 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000251 -0.000000184 0.000000604 2 6 -0.000000073 -0.000000591 -0.000000950 3 6 0.000001200 -0.000000028 0.000000665 4 6 0.000001750 -0.000001304 -0.000001856 5 6 0.000006813 -0.000008652 -0.000002429 6 6 0.000001990 0.000000526 -0.000002504 7 1 0.000001039 -0.000002649 -0.000001264 8 6 -0.000016712 -0.000000296 -0.000024134 9 6 -0.000024891 0.000010124 0.000024326 10 1 -0.000000501 0.000000303 -0.000000552 11 1 -0.000002798 0.000001322 0.000000573 12 8 -0.000023658 0.000178314 -0.000070326 13 1 0.000000756 0.000001688 0.000001846 14 1 -0.000000008 0.000000350 -0.000000191 15 1 -0.000000008 -0.000000709 -0.000000148 16 1 0.000000028 -0.000001235 -0.000000215 17 1 -0.000022899 -0.000190474 0.000224886 18 8 0.000115373 0.000038737 -0.000121911 19 1 -0.000008909 0.000004706 -0.000016123 20 1 -0.000028242 -0.000029948 -0.000010296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224886 RMS 0.000051457 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076263 RMS 0.000016384 Search for a saddle point. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07546 0.00306 0.00446 0.00485 0.00804 Eigenvalues --- 0.01550 0.01705 0.01746 0.01882 0.02154 Eigenvalues --- 0.02329 0.02450 0.02494 0.02671 0.02811 Eigenvalues --- 0.02819 0.02883 0.03544 0.03729 0.03862 Eigenvalues --- 0.07073 0.07486 0.08097 0.08512 0.10917 Eigenvalues --- 0.11403 0.11744 0.12416 0.12674 0.14952 Eigenvalues --- 0.18565 0.19545 0.19677 0.19826 0.21079 Eigenvalues --- 0.21767 0.26697 0.29178 0.31483 0.34243 Eigenvalues --- 0.35445 0.35514 0.35744 0.35798 0.36276 Eigenvalues --- 0.36556 0.38054 0.41254 0.41515 0.45489 Eigenvalues --- 0.45942 0.50414 0.52974 0.53552 Eigenvectors required to have negative eigenvalues: R21 R17 R19 R18 D32 1 -0.55143 0.49085 0.44593 -0.42154 0.11709 D29 R13 A26 R14 A22 1 0.11357 -0.10543 -0.10542 0.10056 0.06115 RFO step: Lambda0=2.062226695D-09 Lambda=-1.96677064D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096127 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 0.00000 0.00000 0.00000 0.00000 2.63007 R2 2.62379 -0.00000 0.00000 0.00000 0.00000 2.62379 R3 2.04714 -0.00000 0.00000 0.00000 0.00000 2.04714 R4 2.63215 0.00000 0.00000 -0.00000 -0.00000 2.63215 R5 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R6 2.62105 -0.00000 0.00000 0.00001 0.00001 2.62105 R7 2.04730 -0.00000 0.00000 0.00000 0.00000 2.04730 R8 2.64686 -0.00000 0.00000 -0.00001 -0.00001 2.64685 R9 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R10 2.64450 -0.00000 0.00000 0.00000 0.00000 2.64450 R11 2.79653 -0.00002 0.00000 0.00004 0.00004 2.79657 R12 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 R13 2.68058 -0.00001 0.00000 -0.00019 -0.00019 2.68039 R14 2.43724 0.00002 0.00000 0.00009 0.00009 2.43733 R15 2.05798 0.00000 0.00000 -0.00001 -0.00001 2.05798 R16 2.04492 0.00000 0.00000 -0.00000 -0.00000 2.04492 R17 2.70478 0.00003 0.00000 0.00113 0.00113 2.70591 R18 2.26616 0.00008 0.00000 0.00131 0.00131 2.26747 R19 2.33738 0.00006 0.00000 -0.00073 -0.00073 2.33665 R20 1.82202 0.00000 0.00000 0.00002 0.00002 1.82205 R21 2.34219 0.00005 0.00000 -0.00069 -0.00069 2.34150 A1 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A2 2.09613 0.00000 0.00000 -0.00000 -0.00000 2.09612 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A5 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09495 A7 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A8 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A9 2.09254 0.00000 0.00000 0.00000 0.00000 2.09255 A10 2.10158 -0.00000 0.00000 0.00001 0.00001 2.10159 A11 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A12 2.07140 0.00000 0.00000 -0.00001 -0.00001 2.07139 A13 2.07797 0.00000 0.00000 -0.00001 -0.00001 2.07796 A14 2.08454 -0.00000 0.00000 -0.00003 -0.00003 2.08452 A15 2.12052 -0.00000 0.00000 0.00004 0.00004 2.12056 A16 2.10217 -0.00000 0.00000 0.00001 0.00001 2.10218 A17 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A18 2.09092 -0.00000 0.00000 -0.00001 -0.00001 2.09091 A19 2.16378 -0.00001 0.00000 -0.00015 -0.00015 2.16362 A20 2.03511 -0.00001 0.00000 -0.00001 -0.00001 2.03510 A21 2.07888 0.00002 0.00000 0.00017 0.00017 2.07905 A22 2.00536 -0.00000 0.00000 0.00008 0.00008 2.00543 A23 2.06092 -0.00001 0.00000 0.00009 0.00009 2.06101 A24 1.62937 0.00003 0.00000 0.00013 0.00013 1.62950 A25 1.98104 0.00000 0.00000 0.00004 0.00004 1.98107 A26 1.56409 -0.00001 0.00000 -0.00065 -0.00065 1.56344 A27 2.14817 -0.00001 0.00000 0.00018 0.00018 2.14835 A28 1.81950 -0.00003 0.00000 -0.00002 -0.00003 1.81946 A29 2.72383 0.00004 0.00000 0.00165 0.00164 2.72547 A30 1.95058 0.00001 0.00000 -0.00127 -0.00127 1.94931 A31 1.42828 -0.00002 0.00000 0.00050 0.00048 1.42876 A32 1.87153 0.00001 0.00000 -0.00056 -0.00056 1.87097 A33 2.59253 -0.00001 0.00000 0.00004 0.00004 2.59257 D1 0.00449 0.00000 0.00000 0.00001 0.00001 0.00450 D2 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D3 -3.12999 -0.00000 0.00000 0.00002 0.00002 -3.12997 D4 0.00720 -0.00000 0.00000 0.00000 0.00000 0.00721 D5 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D6 -3.11789 -0.00000 0.00000 -0.00001 -0.00001 -3.11790 D7 3.13549 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D8 0.01661 -0.00000 0.00000 -0.00002 -0.00002 0.01659 D9 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D10 3.14079 -0.00000 0.00000 -0.00002 -0.00002 3.14077 D11 -3.13968 0.00000 0.00000 0.00001 0.00001 -3.13967 D12 0.00360 -0.00000 0.00000 -0.00001 -0.00001 0.00359 D13 -0.00500 -0.00000 0.00000 -0.00002 -0.00002 -0.00502 D14 3.14140 -0.00000 0.00000 -0.00007 -0.00007 3.14132 D15 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D16 -0.00188 -0.00000 0.00000 -0.00005 -0.00005 -0.00193 D17 0.01035 -0.00000 0.00000 0.00003 0.00003 0.01038 D18 3.13389 -0.00000 0.00000 0.00002 0.00002 3.13390 D19 -3.13594 0.00000 0.00000 0.00009 0.00009 -3.13586 D20 -0.01240 0.00000 0.00000 0.00007 0.00007 -0.01234 D21 -0.00834 0.00000 0.00000 -0.00003 -0.00003 -0.00837 D22 3.11052 0.00000 0.00000 -0.00001 -0.00001 3.11051 D23 -3.13149 0.00000 0.00000 -0.00001 -0.00001 -3.13150 D24 -0.01263 0.00000 0.00000 0.00001 0.00001 -0.01262 D25 2.76616 -0.00000 0.00000 0.00006 0.00006 2.76622 D26 -0.26248 0.00000 0.00000 -0.00006 -0.00006 -0.26253 D27 -0.39395 -0.00000 0.00000 0.00004 0.00004 -0.39390 D28 2.86061 0.00000 0.00000 -0.00007 -0.00007 2.86053 D29 2.35293 -0.00000 0.00000 0.00030 0.00030 2.35323 D30 -0.05993 0.00001 0.00000 0.00001 0.00001 -0.05991 D31 -2.33964 0.00000 0.00000 -0.00036 -0.00036 -2.34000 D32 -0.90428 -0.00001 0.00000 0.00041 0.00041 -0.90387 D33 2.96605 0.00000 0.00000 0.00012 0.00012 2.96617 D34 0.68634 -0.00000 0.00000 -0.00025 -0.00025 0.68609 D35 2.54979 -0.00001 0.00000 -0.00233 -0.00233 2.54747 D36 -0.48460 -0.00000 0.00000 -0.00242 -0.00242 -0.48702 D37 -0.71305 0.00001 0.00000 -0.00054 -0.00054 -0.71360 D38 1.29268 0.00001 0.00000 -0.00050 -0.00050 1.29218 D39 -2.92857 0.00000 0.00000 -0.00087 -0.00087 -2.92944 D40 -0.36747 0.00005 0.00000 0.01264 0.01264 -0.35483 D41 2.35563 -0.00005 0.00000 -0.01246 -0.01246 2.34317 D42 0.51670 -0.00005 0.00000 -0.01209 -0.01209 0.50461 D43 0.26894 0.00001 0.00000 0.00323 0.00322 0.27216 D44 -1.65688 0.00001 0.00000 0.00440 0.00440 -1.65248 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006712 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-9.823539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009318 0.180152 0.049221 2 6 0 -0.001794 0.133818 1.440202 3 6 0 1.204784 0.017378 2.126283 4 6 0 2.399021 -0.055461 1.424665 5 6 0 2.402132 -0.018785 0.024494 6 6 0 1.184982 0.104958 -0.654899 7 1 0 1.175734 0.163576 -1.735395 8 6 0 3.689575 -0.088155 -0.701960 9 6 0 3.814967 -0.493566 -2.055395 10 1 0 4.463783 0.134603 -2.664033 11 1 0 2.923732 -0.823042 -2.573214 12 8 0 4.756421 0.120316 -0.007759 13 1 0 3.343686 -0.145818 1.943708 14 1 0 1.211654 -0.017992 3.209070 15 1 0 -0.934347 0.192479 1.989099 16 1 0 -0.945743 0.281537 -0.485918 17 1 0 5.578512 -0.597051 -0.507052 18 8 0 5.989356 -1.550260 -1.179016 19 1 0 6.703946 -1.287439 -1.770573 20 1 0 4.924467 -1.356529 -1.782151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391773 0.000000 3 C 2.411374 1.392873 0.000000 4 C 2.783426 2.408315 1.387002 0.000000 5 C 2.419769 2.793990 2.419187 1.400655 0.000000 6 C 1.388450 2.408053 2.782631 2.413341 1.399408 7 H 2.142307 3.387015 3.864553 3.395642 2.152793 8 C 3.783923 4.273679 3.766202 2.487796 1.479884 9 C 4.416839 5.213490 4.955860 3.782547 2.558800 10 H 5.231869 6.065156 5.794992 4.584410 3.391476 11 H 4.060338 5.057845 5.074087 4.104575 2.768932 12 O 4.766456 4.973669 4.144738 2.764067 2.358615 13 H 3.864968 3.394695 2.152874 1.081648 2.141505 14 H 3.393329 2.150441 1.083387 2.143676 3.399818 15 H 2.149176 1.083690 2.150665 3.389897 3.877680 16 H 1.083302 2.150069 3.393838 3.866696 3.399850 17 H 5.668980 5.955315 5.142126 3.759522 3.272051 18 O 6.362939 6.752059 6.022841 4.680180 4.081915 19 H 7.108684 7.569412 6.865042 5.500881 4.830875 20 H 5.482476 6.072293 5.567720 4.284194 3.378712 6 7 8 9 10 6 C 0.000000 7 H 1.082124 0.000000 8 C 2.512467 2.729606 0.000000 9 C 3.039152 2.738574 1.418403 0.000000 10 H 3.845521 3.416793 2.121025 1.089035 0.000000 11 H 2.750339 2.175052 2.151317 1.082124 1.815789 12 O 3.629628 3.975917 1.289782 2.335809 2.672383 13 H 3.387573 4.281534 2.668806 4.041765 4.750214 14 H 3.866017 4.947927 4.630461 5.892199 6.715129 15 H 3.389682 4.280786 5.357351 6.275713 7.127046 16 H 2.144697 2.464908 4.655052 5.072318 5.833416 17 H 4.451716 4.633770 1.965972 2.349077 2.535844 18 O 5.108469 5.139820 2.766646 2.571499 2.715034 19 H 5.800212 5.715576 3.415648 3.009577 2.799786 20 H 4.170178 4.045479 2.073775 1.431906 1.792602 11 12 13 14 15 11 H 0.000000 12 O 3.290932 0.000000 13 H 4.586674 2.423813 0.000000 14 H 6.083923 4.788788 2.482547 0.000000 15 H 6.060590 6.031375 4.291628 2.477488 0.000000 16 H 4.533182 5.724448 4.948223 4.289174 2.476645 17 H 3.371639 1.199893 3.347280 5.763186 7.019363 18 O 3.445386 2.383862 4.327059 6.665552 7.811002 19 H 3.892289 2.980293 5.137172 7.521543 8.641111 20 H 2.216603 2.314688 4.224537 6.363092 7.137748 16 17 18 19 20 16 H 0.000000 17 H 6.583180 0.000000 18 O 7.206349 1.236502 0.000000 19 H 7.913897 1.827491 0.964185 0.000000 20 H 6.230798 1.621869 1.239069 1.780857 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548056 1.100072 0.089174 2 6 0 3.128027 -0.159074 0.212538 3 6 0 2.331886 -1.300637 0.156947 4 6 0 0.960952 -1.184005 -0.018301 5 6 0 0.365886 0.078618 -0.134535 6 6 0 1.175570 1.218878 -0.083911 7 1 0 0.732162 2.198969 -0.201395 8 6 0 -1.097589 0.177578 -0.330757 9 6 0 -1.860905 1.334848 -0.030853 10 1 0 -2.582262 1.619268 -0.795540 11 1 0 -1.352700 2.178153 0.418096 12 8 0 -1.707750 -0.903384 -0.681133 13 1 0 0.330031 -2.061413 -0.063649 14 1 0 2.782584 -2.281219 0.252115 15 1 0 4.199317 -0.251027 0.347690 16 1 0 3.166789 1.988710 0.121336 17 1 0 -2.779114 -0.824236 -0.146664 18 8 0 -3.602784 -0.417731 0.681139 19 1 0 -4.441155 -0.185741 0.265245 20 1 0 -2.882667 0.589793 0.640900 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2980320 0.7219440 0.6198370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 500.5066677885 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.25D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000055 0.000013 0.000004 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.415243411 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.17066006D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.18D+02 8.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.47D+01 1.53D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.21D-01 8.30D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.81D-03 3.87D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.50D-06 2.11D-04. 55 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 6.50D-09 8.74D-06. 15 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 6.99D-12 2.33D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 9.06D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 373 with 63 vectors. Isotropic polarizability for W= 0.000000 116.90 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000123 -0.000000912 -0.000000191 2 6 -0.000000199 -0.000000512 -0.000000181 3 6 -0.000000129 0.000000127 -0.000000063 4 6 -0.000000049 0.000000385 -0.000000063 5 6 0.000000026 -0.000000145 -0.000000148 6 6 -0.000000176 -0.000000694 -0.000000138 7 1 -0.000000132 -0.000001022 -0.000000130 8 6 -0.000000387 0.000000351 -0.000000615 9 6 -0.000000215 -0.000000121 0.000000627 10 1 -0.000000154 -0.000000073 -0.000000072 11 1 0.000000204 -0.000000612 0.000000191 12 8 0.000000001 0.000002802 -0.000000574 13 1 -0.000000012 0.000000858 0.000000013 14 1 -0.000000110 0.000000454 -0.000000055 15 1 -0.000000184 -0.000000693 -0.000000152 16 1 -0.000000176 -0.000001423 -0.000000175 17 1 -0.000000591 -0.000001300 0.000002309 18 8 0.000001849 0.000001401 -0.000000700 19 1 0.000000282 0.000001043 0.000000178 20 1 0.000000274 0.000000087 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002802 RMS 0.000000718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000817 RMS 0.000000202 Search for a saddle point. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07548 0.00303 0.00441 0.00485 0.00800 Eigenvalues --- 0.01550 0.01705 0.01746 0.01880 0.02154 Eigenvalues --- 0.02329 0.02449 0.02494 0.02672 0.02813 Eigenvalues --- 0.02819 0.02887 0.03550 0.03731 0.03869 Eigenvalues --- 0.07069 0.07483 0.08087 0.08548 0.10916 Eigenvalues --- 0.11402 0.11744 0.12416 0.12674 0.14943 Eigenvalues --- 0.18565 0.19545 0.19676 0.19822 0.21054 Eigenvalues --- 0.21757 0.26700 0.29184 0.31480 0.34243 Eigenvalues --- 0.35445 0.35514 0.35744 0.35798 0.36279 Eigenvalues --- 0.36556 0.38070 0.41254 0.41515 0.45489 Eigenvalues --- 0.45942 0.50414 0.52971 0.53544 Eigenvectors required to have negative eigenvalues: R21 R17 R19 R18 D32 1 -0.55100 0.49081 0.44591 -0.42225 0.11701 D29 A26 R13 R14 A22 1 0.11347 -0.10557 -0.10538 0.10061 0.06115 RFO step: Lambda0=1.882313749D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 0.00000 0.00000 0.00000 0.00000 2.63007 R2 2.62379 -0.00000 0.00000 -0.00000 -0.00000 2.62379 R3 2.04714 -0.00000 0.00000 -0.00000 -0.00000 2.04714 R4 2.63215 0.00000 0.00000 0.00000 0.00000 2.63215 R5 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R6 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R7 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R8 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R9 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R10 2.64450 -0.00000 0.00000 0.00000 0.00000 2.64450 R11 2.79657 -0.00000 0.00000 0.00000 0.00000 2.79658 R12 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 R13 2.68039 -0.00000 0.00000 -0.00000 -0.00000 2.68039 R14 2.43733 0.00000 0.00000 0.00000 0.00000 2.43734 R15 2.05798 -0.00000 0.00000 0.00000 0.00000 2.05798 R16 2.04492 0.00000 0.00000 -0.00000 -0.00000 2.04492 R17 2.70591 0.00000 0.00000 0.00001 0.00001 2.70592 R18 2.26747 0.00000 0.00000 0.00001 0.00001 2.26748 R19 2.33665 0.00000 0.00000 -0.00001 -0.00001 2.33664 R20 1.82205 0.00000 0.00000 0.00000 0.00000 1.82205 R21 2.34150 0.00000 0.00000 -0.00001 -0.00001 2.34149 A1 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A2 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A5 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A6 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A7 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A8 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A9 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A10 2.10159 -0.00000 0.00000 0.00000 0.00000 2.10159 A11 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A12 2.07139 0.00000 0.00000 -0.00000 -0.00000 2.07139 A13 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A14 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A15 2.12056 -0.00000 0.00000 0.00000 0.00000 2.12056 A16 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A17 2.08987 0.00000 0.00000 -0.00000 -0.00000 2.08987 A18 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A19 2.16362 -0.00000 0.00000 -0.00000 -0.00000 2.16362 A20 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A21 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905 A22 2.00543 -0.00000 0.00000 -0.00000 -0.00000 2.00543 A23 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 A24 1.62950 0.00000 0.00000 0.00000 0.00000 1.62950 A25 1.98107 0.00000 0.00000 -0.00000 -0.00000 1.98107 A26 1.56344 -0.00000 0.00000 -0.00001 -0.00001 1.56343 A27 2.14835 -0.00000 0.00000 0.00000 0.00000 2.14835 A28 1.81946 -0.00000 0.00000 -0.00000 -0.00000 1.81946 A29 2.72547 0.00000 0.00000 0.00002 0.00002 2.72550 A30 1.94931 0.00000 0.00000 -0.00001 -0.00001 1.94929 A31 1.42876 -0.00000 0.00000 0.00000 0.00000 1.42876 A32 1.87097 0.00000 0.00000 -0.00001 -0.00001 1.87096 A33 2.59257 -0.00000 0.00000 0.00000 0.00000 2.59257 D1 0.00450 0.00000 0.00000 0.00000 0.00000 0.00450 D2 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D3 -3.12997 -0.00000 0.00000 0.00000 0.00000 -3.12997 D4 0.00721 -0.00000 0.00000 0.00000 0.00000 0.00721 D5 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D6 -3.11790 -0.00000 0.00000 0.00000 0.00000 -3.11790 D7 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D8 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01659 D9 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D10 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D11 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D12 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D13 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D14 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D15 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D16 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D17 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D18 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D19 -3.13586 -0.00000 0.00000 0.00000 0.00000 -3.13586 D20 -0.01234 -0.00000 0.00000 0.00000 0.00000 -0.01234 D21 -0.00837 0.00000 0.00000 -0.00000 -0.00000 -0.00837 D22 3.11051 0.00000 0.00000 -0.00000 -0.00000 3.11051 D23 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D24 -0.01262 0.00000 0.00000 -0.00000 -0.00000 -0.01262 D25 2.76622 -0.00000 0.00000 0.00000 0.00000 2.76622 D26 -0.26253 0.00000 0.00000 0.00000 0.00000 -0.26253 D27 -0.39390 -0.00000 0.00000 0.00000 0.00000 -0.39390 D28 2.86053 0.00000 0.00000 0.00000 0.00000 2.86054 D29 2.35323 -0.00000 0.00000 -0.00000 -0.00000 2.35323 D30 -0.05991 0.00000 0.00000 -0.00000 -0.00000 -0.05991 D31 -2.34000 0.00000 0.00000 -0.00001 -0.00001 -2.34000 D32 -0.90387 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D33 2.96617 0.00000 0.00000 -0.00000 -0.00000 2.96617 D34 0.68609 -0.00000 0.00000 -0.00001 -0.00001 0.68608 D35 2.54747 -0.00000 0.00000 -0.00003 -0.00003 2.54744 D36 -0.48702 -0.00000 0.00000 -0.00003 -0.00003 -0.48704 D37 -0.71360 0.00000 0.00000 0.00001 0.00001 -0.71359 D38 1.29218 0.00000 0.00000 0.00001 0.00001 1.29218 D39 -2.92944 0.00000 0.00000 0.00000 0.00000 -2.92944 D40 -0.35483 0.00000 0.00000 0.00014 0.00014 -0.35469 D41 2.34317 -0.00000 0.00000 -0.00014 -0.00014 2.34303 D42 0.50461 -0.00000 0.00000 -0.00013 -0.00013 0.50447 D43 0.27216 0.00000 0.00000 0.00002 0.00002 0.27219 D44 -1.65248 0.00000 0.00000 0.00004 0.00004 -1.65244 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.247149D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.387 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4799 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0821 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4184 -DE/DX = 0.0 ! ! R14 R(8,12) 1.2898 -DE/DX = 0.0 ! ! R15 R(9,10) 1.089 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0821 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4319 -DE/DX = 0.0 ! ! R18 R(12,17) 1.1999 -DE/DX = 0.0 ! ! R19 R(17,18) 1.2365 -DE/DX = 0.0 ! ! R20 R(18,19) 0.9642 -DE/DX = 0.0 ! ! R21 R(18,20) 1.2391 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0255 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0991 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8742 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9835 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.9845 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.0315 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0718 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.034 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8941 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.412 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.9056 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.6818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.0585 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.4341 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.4991 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.446 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7409 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.8003 -DE/DX = 0.0 ! ! A19 A(5,8,9) 123.9665 -DE/DX = 0.0 ! ! A20 A(5,8,12) 116.6029 -DE/DX = 0.0 ! ! A21 A(9,8,12) 119.1208 -DE/DX = 0.0 ! ! A22 A(8,9,10) 114.9029 -DE/DX = 0.0 ! ! A23 A(8,9,11) 118.0874 -DE/DX = 0.0 ! ! A24 A(8,9,20) 93.3635 -DE/DX = 0.0 ! ! A25 A(10,9,11) 113.5072 -DE/DX = 0.0 ! ! A26 A(10,9,20) 89.5787 -DE/DX = 0.0 ! ! A27 A(11,9,20) 123.0914 -DE/DX = 0.0 ! ! A28 A(8,12,17) 104.2476 -DE/DX = 0.0 ! ! A29 A(12,17,18) 156.1581 -DE/DX = 0.0 ! ! A30 A(17,18,19) 111.687 -DE/DX = 0.0 ! ! A31 A(17,18,20) 81.8619 -DE/DX = 0.0 ! ! A32 A(19,18,20) 107.1987 -DE/DX = 0.0 ! ! A33 A(9,20,18) 148.5432 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2579 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.9949 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.3343 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.4128 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0568 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -178.6425 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.6499 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.9506 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1426 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9527 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8896 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.2057 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2877 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.9845 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.6171 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.1107 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.5949 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.5595 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.6713 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) -0.7068 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4794 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 178.2191 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.4217 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -0.7232 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 158.4927 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) -15.042 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -22.5689 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 163.8965 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 134.8301 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) -3.4328 -DE/DX = 0.0 ! ! D31 D(5,8,9,20) -134.0718 -DE/DX = 0.0 ! ! D32 D(12,8,9,10) -51.7879 -DE/DX = 0.0 ! ! D33 D(12,8,9,11) 169.9492 -DE/DX = 0.0 ! ! D34 D(12,8,9,20) 39.3101 -DE/DX = 0.0 ! ! D35 D(5,8,12,17) 145.9592 -DE/DX = 0.0 ! ! D36 D(9,8,12,17) -27.9041 -DE/DX = 0.0 ! ! D37 D(8,9,20,18) -40.886 -DE/DX = 0.0 ! ! D38 D(10,9,20,18) 74.0362 -DE/DX = 0.0 ! ! D39 D(11,9,20,18) -167.8447 -DE/DX = 0.0 ! ! D40 D(8,12,17,18) -20.3301 -DE/DX = 0.0 ! ! D41 D(12,17,18,19) 134.2537 -DE/DX = 0.0 ! ! D42 D(12,17,18,20) 28.9118 -DE/DX = 0.0 ! ! D43 D(17,18,20,9) 15.5937 -DE/DX = 0.0 ! ! D44 D(19,18,20,9) -94.6801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009318 0.180152 0.049221 2 6 0 -0.001794 0.133818 1.440202 3 6 0 1.204784 0.017378 2.126283 4 6 0 2.399021 -0.055461 1.424665 5 6 0 2.402132 -0.018785 0.024494 6 6 0 1.184982 0.104958 -0.654899 7 1 0 1.175734 0.163576 -1.735395 8 6 0 3.689575 -0.088155 -0.701960 9 6 0 3.814967 -0.493566 -2.055395 10 1 0 4.463783 0.134603 -2.664033 11 1 0 2.923732 -0.823042 -2.573214 12 8 0 4.756421 0.120316 -0.007759 13 1 0 3.343686 -0.145818 1.943708 14 1 0 1.211654 -0.017992 3.209070 15 1 0 -0.934347 0.192479 1.989099 16 1 0 -0.945743 0.281537 -0.485918 17 1 0 5.578512 -0.597051 -0.507052 18 8 0 5.989356 -1.550260 -1.179016 19 1 0 6.703946 -1.287439 -1.770573 20 1 0 4.924467 -1.356529 -1.782151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391773 0.000000 3 C 2.411374 1.392873 0.000000 4 C 2.783426 2.408315 1.387002 0.000000 5 C 2.419769 2.793990 2.419187 1.400655 0.000000 6 C 1.388450 2.408053 2.782631 2.413341 1.399408 7 H 2.142307 3.387015 3.864553 3.395642 2.152793 8 C 3.783923 4.273679 3.766202 2.487796 1.479884 9 C 4.416839 5.213490 4.955860 3.782547 2.558800 10 H 5.231869 6.065156 5.794992 4.584410 3.391476 11 H 4.060338 5.057845 5.074087 4.104575 2.768932 12 O 4.766456 4.973669 4.144738 2.764067 2.358615 13 H 3.864968 3.394695 2.152874 1.081648 2.141505 14 H 3.393329 2.150441 1.083387 2.143676 3.399818 15 H 2.149176 1.083690 2.150665 3.389897 3.877680 16 H 1.083302 2.150069 3.393838 3.866696 3.399850 17 H 5.668980 5.955315 5.142126 3.759522 3.272051 18 O 6.362939 6.752059 6.022841 4.680180 4.081915 19 H 7.108684 7.569412 6.865042 5.500881 4.830875 20 H 5.482476 6.072293 5.567720 4.284194 3.378712 6 7 8 9 10 6 C 0.000000 7 H 1.082124 0.000000 8 C 2.512467 2.729606 0.000000 9 C 3.039152 2.738574 1.418403 0.000000 10 H 3.845521 3.416793 2.121025 1.089035 0.000000 11 H 2.750339 2.175052 2.151317 1.082124 1.815789 12 O 3.629628 3.975917 1.289782 2.335809 2.672383 13 H 3.387573 4.281534 2.668806 4.041765 4.750214 14 H 3.866017 4.947927 4.630461 5.892199 6.715129 15 H 3.389682 4.280786 5.357351 6.275713 7.127046 16 H 2.144697 2.464908 4.655052 5.072318 5.833416 17 H 4.451716 4.633770 1.965972 2.349077 2.535844 18 O 5.108469 5.139820 2.766646 2.571499 2.715034 19 H 5.800212 5.715576 3.415648 3.009577 2.799786 20 H 4.170178 4.045479 2.073775 1.431906 1.792602 11 12 13 14 15 11 H 0.000000 12 O 3.290932 0.000000 13 H 4.586674 2.423813 0.000000 14 H 6.083923 4.788788 2.482547 0.000000 15 H 6.060590 6.031375 4.291628 2.477488 0.000000 16 H 4.533182 5.724448 4.948223 4.289174 2.476645 17 H 3.371639 1.199893 3.347280 5.763186 7.019363 18 O 3.445386 2.383862 4.327059 6.665552 7.811002 19 H 3.892289 2.980293 5.137172 7.521543 8.641111 20 H 2.216603 2.314688 4.224537 6.363092 7.137748 16 17 18 19 20 16 H 0.000000 17 H 6.583180 0.000000 18 O 7.206349 1.236502 0.000000 19 H 7.913897 1.827491 0.964185 0.000000 20 H 6.230798 1.621869 1.239069 1.780857 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548056 1.100072 0.089174 2 6 0 3.128027 -0.159074 0.212538 3 6 0 2.331886 -1.300637 0.156947 4 6 0 0.960952 -1.184005 -0.018301 5 6 0 0.365886 0.078618 -0.134535 6 6 0 1.175570 1.218878 -0.083911 7 1 0 0.732162 2.198969 -0.201395 8 6 0 -1.097589 0.177578 -0.330757 9 6 0 -1.860905 1.334848 -0.030853 10 1 0 -2.582262 1.619268 -0.795540 11 1 0 -1.352700 2.178153 0.418096 12 8 0 -1.707750 -0.903384 -0.681133 13 1 0 0.330031 -2.061413 -0.063649 14 1 0 2.782584 -2.281219 0.252115 15 1 0 4.199317 -0.251027 0.347690 16 1 0 3.166789 1.988710 0.121336 17 1 0 -2.779114 -0.824236 -0.146664 18 8 0 -3.602784 -0.417731 0.681139 19 1 0 -4.441155 -0.185741 0.265245 20 1 0 -2.882667 0.589793 0.640900 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2980320 0.7219440 0.6198370 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12941 -19.12419 -10.26983 -10.19566 -10.19269 Alpha occ. eigenvalues -- -10.19263 -10.18875 -10.18816 -10.18734 -10.15137 Alpha occ. eigenvalues -- -1.06298 -0.99415 -0.87689 -0.78822 -0.76557 Alpha occ. eigenvalues -- -0.73537 -0.64787 -0.62124 -0.58155 -0.53917 Alpha occ. eigenvalues -- -0.52381 -0.49493 -0.47675 -0.46055 -0.45655 Alpha occ. eigenvalues -- -0.43971 -0.42372 -0.40984 -0.39900 -0.38141 Alpha occ. eigenvalues -- -0.37079 -0.36008 -0.35078 -0.29342 -0.27702 Alpha occ. eigenvalues -- -0.27201 -0.23928 Alpha virt. eigenvalues -- -0.07552 -0.02748 -0.00279 0.00746 0.01506 Alpha virt. eigenvalues -- 0.02017 0.03085 0.04083 0.04567 0.04910 Alpha virt. eigenvalues -- 0.06310 0.06353 0.07164 0.08048 0.08941 Alpha virt. eigenvalues -- 0.09775 0.09958 0.10609 0.11246 0.12765 Alpha virt. eigenvalues -- 0.13666 0.14314 0.14478 0.15207 0.15369 Alpha virt. eigenvalues -- 0.15853 0.16216 0.16659 0.17418 0.18242 Alpha virt. eigenvalues -- 0.18988 0.19629 0.19782 0.19853 0.20379 Alpha virt. eigenvalues -- 0.20782 0.21206 0.21853 0.22262 0.22887 Alpha virt. eigenvalues -- 0.23077 0.23851 0.24944 0.25541 0.26121 Alpha virt. eigenvalues -- 0.26211 0.26588 0.28343 0.29270 0.29893 Alpha virt. eigenvalues -- 0.30904 0.31357 0.31716 0.32266 0.32873 Alpha virt. eigenvalues -- 0.33589 0.35494 0.37449 0.38856 0.40665 Alpha virt. eigenvalues -- 0.41289 0.44091 0.44929 0.47619 0.48526 Alpha virt. eigenvalues -- 0.49145 0.50143 0.50616 0.51777 0.51868 Alpha virt. eigenvalues -- 0.52428 0.53201 0.53535 0.54386 0.55921 Alpha virt. eigenvalues -- 0.58164 0.58449 0.59813 0.61186 0.61444 Alpha virt. eigenvalues -- 0.62321 0.62807 0.63604 0.63813 0.64323 Alpha virt. eigenvalues -- 0.65863 0.66743 0.68710 0.68895 0.69455 Alpha virt. eigenvalues -- 0.70697 0.71481 0.72665 0.75010 0.75340 Alpha virt. eigenvalues -- 0.76578 0.77089 0.77553 0.79043 0.80463 Alpha virt. eigenvalues -- 0.81192 0.82087 0.82463 0.83653 0.85395 Alpha virt. eigenvalues -- 0.87063 0.88096 0.88902 0.92959 0.95121 Alpha virt. eigenvalues -- 0.96981 0.99477 1.00051 1.03644 1.04862 Alpha virt. eigenvalues -- 1.06614 1.07357 1.09012 1.10096 1.11777 Alpha virt. eigenvalues -- 1.12733 1.14571 1.16238 1.16783 1.19385 Alpha virt. eigenvalues -- 1.19906 1.21260 1.21859 1.23223 1.27111 Alpha virt. eigenvalues -- 1.28349 1.30193 1.30808 1.31578 1.31846 Alpha virt. eigenvalues -- 1.32976 1.34015 1.35229 1.37335 1.39378 Alpha virt. eigenvalues -- 1.41160 1.46080 1.47480 1.48929 1.50214 Alpha virt. eigenvalues -- 1.51628 1.53296 1.55547 1.56992 1.58983 Alpha virt. eigenvalues -- 1.62352 1.64275 1.66411 1.67666 1.68058 Alpha virt. eigenvalues -- 1.72107 1.72511 1.74181 1.75152 1.77078 Alpha virt. eigenvalues -- 1.77863 1.83563 1.87082 1.89700 1.92318 Alpha virt. eigenvalues -- 1.95952 1.96717 1.99653 2.05509 2.08754 Alpha virt. eigenvalues -- 2.16013 2.17264 2.22048 2.22518 2.28720 Alpha virt. eigenvalues -- 2.29372 2.31779 2.33286 2.33636 2.38070 Alpha virt. eigenvalues -- 2.40033 2.46657 2.49388 2.54762 2.58347 Alpha virt. eigenvalues -- 2.58712 2.60799 2.63615 2.65230 2.66045 Alpha virt. eigenvalues -- 2.69550 2.72168 2.73739 2.74282 2.76080 Alpha virt. eigenvalues -- 2.76931 2.81243 2.82825 2.83091 2.83303 Alpha virt. eigenvalues -- 2.85116 2.87048 2.87606 2.93680 2.97360 Alpha virt. eigenvalues -- 2.97918 2.99954 3.04784 3.07024 3.08449 Alpha virt. eigenvalues -- 3.10424 3.12140 3.13565 3.15141 3.18158 Alpha virt. eigenvalues -- 3.22063 3.22912 3.27192 3.28263 3.28375 Alpha virt. eigenvalues -- 3.29106 3.31059 3.33502 3.35848 3.39940 Alpha virt. eigenvalues -- 3.40945 3.43342 3.43613 3.45478 3.47541 Alpha virt. eigenvalues -- 3.48923 3.53036 3.55040 3.55924 3.56904 Alpha virt. eigenvalues -- 3.58365 3.59146 3.60086 3.62048 3.63841 Alpha virt. eigenvalues -- 3.66407 3.68420 3.69649 3.73832 3.74412 Alpha virt. eigenvalues -- 3.76585 3.77129 3.81712 3.85534 3.86569 Alpha virt. eigenvalues -- 3.89957 3.91266 3.92190 3.93356 3.96531 Alpha virt. eigenvalues -- 4.01181 4.08580 4.11106 4.15602 4.34203 Alpha virt. eigenvalues -- 4.46220 4.53113 4.60775 4.70766 4.81555 Alpha virt. eigenvalues -- 4.95730 5.07221 5.17622 5.22830 5.29042 Alpha virt. eigenvalues -- 5.49633 5.76418 6.02273 6.82357 6.86831 Alpha virt. eigenvalues -- 6.93393 7.00796 7.02899 7.04492 7.17392 Alpha virt. eigenvalues -- 7.23085 7.31747 7.44715 23.65968 23.92493 Alpha virt. eigenvalues -- 23.98845 24.01123 24.05139 24.11461 24.15173 Alpha virt. eigenvalues -- 24.16045 49.92750 50.03915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.440245 0.281975 0.536064 -0.827994 -0.613390 -0.282093 2 C 0.281975 5.277926 0.236026 0.224275 -0.634799 0.225937 3 C 0.536064 0.236026 6.976116 -1.025408 0.696162 -0.859303 4 C -0.827994 0.224275 -1.025408 7.865859 0.271853 -0.735476 5 C -0.613390 -0.634799 0.696162 0.271853 9.699451 -1.204970 6 C -0.282093 0.225937 -0.859303 -0.735476 -1.204970 8.048439 7 H -0.043426 0.017603 0.002910 0.002689 -0.068735 0.417257 8 C 0.319637 0.129672 -0.864144 -0.250144 -2.948936 1.440715 9 C 0.047607 -0.045378 0.136009 -0.057956 0.212191 -0.244976 10 H -0.000524 0.000217 -0.000820 0.004306 -0.014917 -0.003655 11 H 0.009519 -0.001772 0.002585 -0.010478 0.018993 0.011891 12 O 0.006949 -0.006076 0.046851 0.020830 -0.186589 -0.094012 13 H -0.011310 0.031895 -0.075180 0.460719 -0.073791 0.013002 14 H 0.025176 -0.070508 0.443395 -0.076895 0.023199 -0.009247 15 H -0.069364 0.433378 -0.074389 0.025586 -0.003492 0.023892 16 H 0.412794 -0.069378 0.018389 -0.003337 0.025581 -0.048006 17 H -0.003062 0.002451 -0.031325 -0.016864 -0.044954 0.045554 18 O 0.000550 -0.003174 0.036879 0.013421 0.093869 -0.053709 19 H 0.000410 0.000002 0.000023 0.003476 0.005029 -0.000573 20 H 0.004330 0.001862 -0.016179 -0.024552 -0.129136 0.047199 7 8 9 10 11 12 1 C -0.043426 0.319637 0.047607 -0.000524 0.009519 0.006949 2 C 0.017603 0.129672 -0.045378 0.000217 -0.001772 -0.006076 3 C 0.002910 -0.864144 0.136009 -0.000820 0.002585 0.046851 4 C 0.002689 -0.250144 -0.057956 0.004306 -0.010478 0.020830 5 C -0.068735 -2.948936 0.212191 -0.014917 0.018993 -0.186589 6 C 0.417257 1.440715 -0.244976 -0.003655 0.011891 -0.094012 7 H 0.575654 0.004700 -0.002542 -0.000228 0.002968 0.000306 8 C 0.004700 8.227619 -0.604658 -0.024627 -0.065913 0.262540 9 C -0.002542 -0.604658 6.393213 0.404037 0.384941 0.045440 10 H -0.000228 -0.024627 0.404037 0.543531 -0.031443 -0.005374 11 H 0.002968 -0.065913 0.384941 -0.031443 0.575427 0.009013 12 O 0.000306 0.262540 0.045440 -0.005374 0.009013 8.350259 13 H -0.000367 -0.010842 0.007972 -0.000045 0.000054 0.003860 14 H 0.000108 0.002688 -0.000094 -0.000000 0.000001 0.000101 15 H -0.000405 0.001208 -0.000057 0.000000 -0.000000 0.000007 16 H -0.005911 0.000542 0.001228 -0.000002 0.000007 0.000028 17 H -0.000199 0.240320 -0.161998 0.003702 -0.000783 0.140830 18 O 0.000452 -0.343280 0.104198 -0.013661 0.008242 -0.035380 19 H -0.000008 -0.007322 0.007624 -0.000256 -0.000133 0.005451 20 H -0.000202 0.135206 0.229022 -0.012260 -0.007510 -0.026597 13 14 15 16 17 18 1 C -0.011310 0.025176 -0.069364 0.412794 -0.003062 0.000550 2 C 0.031895 -0.070508 0.433378 -0.069378 0.002451 -0.003174 3 C -0.075180 0.443395 -0.074389 0.018389 -0.031325 0.036879 4 C 0.460719 -0.076895 0.025586 -0.003337 -0.016864 0.013421 5 C -0.073791 0.023199 -0.003492 0.025581 -0.044954 0.093869 6 C 0.013002 -0.009247 0.023892 -0.048006 0.045554 -0.053709 7 H -0.000367 0.000108 -0.000405 -0.005911 -0.000199 0.000452 8 C -0.010842 0.002688 0.001208 0.000542 0.240320 -0.343280 9 C 0.007972 -0.000094 -0.000057 0.001228 -0.161998 0.104198 10 H -0.000045 -0.000000 0.000000 -0.000002 0.003702 -0.013661 11 H 0.000054 0.000001 -0.000000 0.000007 -0.000783 0.008242 12 O 0.003860 0.000101 0.000007 0.000028 0.140830 -0.035380 13 H 0.537655 -0.005512 -0.000355 0.000087 -0.001027 0.000651 14 H -0.005512 0.582943 -0.005607 -0.000392 0.000002 0.000000 15 H -0.000355 -0.005607 0.584490 -0.005600 0.000000 0.000000 16 H 0.000087 -0.000392 -0.005600 0.585121 -0.000000 -0.000001 17 H -0.001027 0.000002 0.000000 -0.000000 0.324474 0.066395 18 O 0.000651 0.000000 0.000000 -0.000001 0.066395 8.456387 19 H -0.000008 -0.000000 -0.000000 0.000000 -0.008771 0.262449 20 H -0.000150 -0.000000 -0.000000 0.000001 0.008595 0.051620 19 20 1 C 0.000410 0.004330 2 C 0.000002 0.001862 3 C 0.000023 -0.016179 4 C 0.003476 -0.024552 5 C 0.005029 -0.129136 6 C -0.000573 0.047199 7 H -0.000008 -0.000202 8 C -0.007322 0.135206 9 C 0.007624 0.229022 10 H -0.000256 -0.012260 11 H -0.000133 -0.007510 12 O 0.005451 -0.026597 13 H -0.000008 -0.000150 14 H -0.000000 -0.000000 15 H -0.000000 -0.000000 16 H 0.000000 0.000001 17 H -0.008771 0.008595 18 O 0.262449 0.051620 19 H 0.462934 -0.007183 20 H -0.007183 0.335707 Mulliken charges: 1 1 C -0.234095 2 C -0.032132 3 C -0.184659 4 C 0.136093 5 C 0.877380 6 C -0.737866 7 H 0.097378 8 C 0.355020 9 C -0.855822 10 H 0.152019 11 H 0.094392 12 O -0.538437 13 H 0.122694 14 H 0.090643 15 H 0.090708 16 H 0.088850 17 H 0.436660 18 O -0.645908 19 H 0.276858 20 H 0.410226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145245 2 C 0.058576 3 C -0.094016 4 C 0.258787 5 C 0.877380 6 C -0.640489 8 C 0.355020 9 C -0.609411 12 O -0.101778 18 O 0.041176 APT charges: 1 1 C -0.079385 2 C 0.011930 3 C -0.076059 4 C 0.008616 5 C -0.250886 6 C 0.007235 7 H 0.055532 8 C 1.070443 9 C -0.719910 10 H 0.095182 11 H 0.033233 12 O -0.904644 13 H 0.079415 14 H 0.030867 15 H 0.035486 16 H 0.031709 17 H 0.612866 18 O -0.965242 19 H 0.251652 20 H 0.671962 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047677 2 C 0.047416 3 C -0.045192 4 C 0.088031 5 C -0.250886 6 C 0.062767 8 C 1.070443 9 C -0.591496 12 O -0.291777 18 O -0.041628 Electronic spatial extent (au): = 1811.1464 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2428 Y= 1.5278 Z= -0.5403 Tot= 2.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3267 YY= -57.3977 ZZ= -66.3886 XY= -4.1623 XZ= 4.9400 YZ= -0.5813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3776 YY= 0.3066 ZZ= -8.6842 XY= -4.1623 XZ= 4.9400 YZ= -0.5813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.3287 YYY= -4.9483 ZZZ= -2.3932 XYY= 4.6030 XXY= 9.0712 XXZ= -14.2376 XZZ= -5.8305 YZZ= 0.1054 YYZ= 1.0382 XYZ= -1.6290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1467.5483 YYYY= -425.9381 ZZZZ= -122.5583 XXXY= -24.9741 XXXZ= 82.0719 YYYX= 9.1108 YYYZ= 0.0734 ZZZX= 1.6881 ZZZY= 1.0781 XXYY= -370.1335 XXZZ= -370.0418 YYZZ= -103.7842 XXYZ= 6.5499 YYXZ= 3.3500 ZZXY= -2.1115 N-N= 5.005066677885D+02 E-N=-2.077847302429D+03 KE= 4.595718357996D+02 Exact polarizability: 170.605 -3.688 112.103 -0.118 0.124 68.000 Approx polarizability: 242.017 -4.719 191.880 0.374 3.923 109.016 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies ----1875.8943 -3.7109 -0.2460 -0.0015 0.0002 0.0007 Low frequencies --- 3.9140 61.0004 73.0773 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 220.5146092 20.1120115 56.1656433 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 -- -1875.8943 60.9991 73.0770 Red. masses -- 1.0827 4.0495 5.7125 Frc consts -- 2.2448 0.0089 0.0180 IR Inten -- 585.4199 1.3732 9.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.03 -0.02 -0.18 -0.03 -0.02 0.10 2 6 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.07 -0.03 0.19 3 6 -0.00 -0.00 0.00 -0.04 -0.00 0.17 -0.09 -0.02 0.09 4 6 0.00 -0.00 0.00 -0.04 0.02 0.17 -0.07 0.02 -0.08 5 6 0.00 0.00 -0.00 -0.00 0.02 0.02 -0.02 0.03 -0.15 6 6 -0.00 0.00 0.00 0.03 0.00 -0.15 -0.00 0.01 -0.07 7 1 0.00 0.00 0.01 0.05 -0.00 -0.26 0.04 0.02 -0.13 8 6 0.00 -0.04 -0.02 0.00 0.05 0.03 -0.02 0.05 -0.18 9 6 -0.04 -0.00 0.02 0.01 0.00 0.25 -0.00 0.03 -0.10 10 1 0.10 0.05 -0.10 0.00 0.16 0.32 -0.14 -0.01 0.02 11 1 -0.02 -0.01 0.02 0.03 -0.10 0.42 0.01 0.05 -0.15 12 8 0.02 0.02 0.00 0.01 0.11 -0.17 -0.04 0.06 -0.18 13 1 -0.00 0.00 -0.00 -0.07 0.03 0.29 -0.09 0.03 -0.14 14 1 -0.00 0.00 0.00 -0.07 -0.00 0.30 -0.13 -0.03 0.16 15 1 -0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.09 -0.06 0.34 16 1 0.00 -0.00 -0.00 0.07 -0.04 -0.33 -0.01 -0.04 0.17 17 1 -0.50 0.13 0.35 -0.00 0.02 -0.15 0.05 -0.02 0.08 18 8 -0.00 -0.03 -0.01 0.01 -0.14 -0.08 0.26 -0.10 0.28 19 1 0.01 -0.04 -0.03 0.01 -0.05 -0.04 0.14 -0.16 0.51 20 1 0.52 0.54 -0.12 0.01 -0.13 0.11 0.17 -0.05 0.11 4 5 6 A A A Frequencies -- 159.5026 214.4323 342.0209 Red. masses -- 4.0283 5.0074 5.4809 Frc consts -- 0.0604 0.1357 0.3777 IR Inten -- 6.1395 6.0614 0.4337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.03 0.12 -0.05 0.01 -0.16 0.04 0.01 2 6 -0.00 0.09 0.18 -0.01 -0.10 0.14 -0.22 0.01 -0.03 3 6 0.09 0.04 0.04 -0.10 -0.03 -0.01 -0.18 -0.02 -0.05 4 6 0.10 -0.06 -0.15 -0.06 0.11 -0.17 -0.15 -0.01 -0.00 5 6 0.03 -0.10 -0.18 0.05 0.16 -0.16 -0.03 0.02 0.00 6 6 -0.04 -0.05 -0.16 0.14 0.09 -0.15 -0.13 0.06 -0.02 7 1 -0.09 -0.09 -0.23 0.24 0.14 -0.18 -0.17 0.04 -0.06 8 6 0.00 -0.08 -0.01 0.01 0.08 0.04 0.08 -0.04 0.02 9 6 0.11 -0.05 0.18 -0.13 -0.00 0.06 0.19 -0.00 0.09 10 1 0.10 0.11 0.26 -0.13 -0.09 0.03 0.15 0.16 0.20 11 1 0.23 -0.15 0.23 -0.16 0.07 -0.02 0.34 -0.11 0.12 12 8 -0.10 -0.03 0.01 0.11 -0.04 0.23 0.21 -0.13 0.10 13 1 0.16 -0.11 -0.20 -0.14 0.18 -0.22 -0.23 0.05 0.00 14 1 0.15 0.07 0.11 -0.21 -0.08 0.04 -0.15 -0.01 -0.07 15 1 -0.02 0.17 0.38 -0.05 -0.19 0.34 -0.22 0.00 -0.04 16 1 -0.13 0.10 0.09 0.21 -0.12 0.07 -0.11 0.01 0.03 17 1 -0.08 0.07 -0.01 0.09 -0.10 0.10 0.18 -0.06 -0.03 18 8 -0.09 0.13 0.00 -0.10 -0.12 -0.05 0.23 0.07 -0.12 19 1 -0.03 0.30 -0.03 -0.04 -0.19 -0.22 0.27 0.17 -0.16 20 1 0.05 0.03 0.12 -0.14 -0.05 0.00 0.26 0.02 0.04 7 8 9 A A A Frequencies -- 406.1501 415.5608 472.7933 Red. masses -- 3.3759 2.8644 3.2957 Frc consts -- 0.3281 0.2914 0.4340 IR Inten -- 7.0515 0.3158 13.0210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 -0.07 -0.01 0.01 0.21 0.06 -0.01 -0.10 2 6 -0.05 0.04 0.13 0.01 -0.00 -0.01 0.00 -0.02 0.17 3 6 0.05 -0.03 -0.08 0.03 -0.01 -0.19 -0.01 0.01 -0.12 4 6 0.03 -0.12 -0.06 -0.02 0.02 0.21 -0.01 0.08 -0.02 5 6 -0.01 -0.10 0.14 0.00 0.01 -0.01 -0.04 0.07 0.25 6 6 -0.06 -0.09 -0.10 0.03 -0.01 -0.20 0.04 0.05 -0.04 7 1 -0.14 -0.15 -0.25 0.07 -0.02 -0.46 0.12 0.06 -0.25 8 6 0.03 0.10 0.14 -0.01 0.00 -0.02 -0.04 -0.09 0.07 9 6 -0.02 0.15 -0.06 0.00 0.00 0.00 -0.05 -0.12 0.00 10 1 0.19 0.09 -0.28 -0.01 0.04 0.02 -0.17 -0.25 0.06 11 1 -0.14 0.18 0.03 0.02 -0.02 0.03 -0.07 -0.06 -0.10 12 8 0.05 0.14 0.06 -0.02 0.00 -0.00 -0.01 -0.07 -0.12 13 1 0.08 -0.15 -0.16 -0.05 0.02 0.48 -0.01 0.09 -0.22 14 1 0.14 -0.00 -0.19 0.05 -0.02 -0.42 -0.03 -0.02 -0.36 15 1 -0.07 0.10 0.30 0.02 -0.01 -0.02 -0.02 -0.04 0.32 16 1 -0.11 0.03 -0.17 -0.04 0.02 0.44 0.11 -0.04 -0.30 17 1 0.07 0.03 -0.04 -0.02 -0.00 0.01 -0.09 0.02 -0.04 18 8 0.05 -0.07 -0.03 -0.02 -0.01 0.00 0.04 0.09 0.00 19 1 -0.10 -0.42 0.08 -0.01 -0.01 0.00 0.10 0.38 0.05 20 1 -0.15 0.09 -0.19 -0.00 -0.01 0.00 0.13 -0.04 0.14 10 11 12 A A A Frequencies -- 516.3585 537.4090 550.8748 Red. masses -- 1.5785 2.6531 1.8215 Frc consts -- 0.2480 0.4515 0.3257 IR Inten -- 24.5487 325.1255 11.6952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.03 -0.03 -0.02 0.02 -0.03 0.01 2 6 0.01 0.01 -0.02 0.08 0.00 0.03 0.07 -0.01 -0.01 3 6 0.03 -0.01 0.02 0.02 0.05 -0.01 0.02 0.02 0.01 4 6 0.02 -0.05 0.01 0.00 0.04 0.00 0.01 0.04 -0.01 5 6 0.00 -0.04 -0.04 -0.08 0.00 0.04 -0.05 0.01 -0.03 6 6 -0.02 -0.05 -0.01 0.01 -0.05 0.02 0.00 -0.03 -0.00 7 1 -0.06 -0.06 0.03 0.08 -0.02 -0.02 0.05 0.00 0.04 8 6 0.00 0.06 0.01 -0.12 0.01 -0.06 -0.09 -0.01 0.02 9 6 -0.14 -0.01 0.03 0.12 0.15 -0.04 -0.08 0.02 0.04 10 1 -0.36 -0.31 0.13 -0.25 0.22 0.34 0.02 0.15 -0.01 11 1 -0.27 0.20 -0.22 0.35 0.08 -0.19 0.00 -0.06 0.10 12 8 0.05 0.04 0.03 -0.13 -0.02 0.09 -0.02 -0.06 0.04 13 1 0.04 -0.07 0.06 0.06 0.00 -0.08 0.05 0.01 0.04 14 1 0.05 -0.00 0.06 -0.02 0.02 -0.08 -0.03 0.00 0.05 15 1 0.01 0.04 -0.03 0.08 -0.01 0.03 0.07 -0.01 -0.00 16 1 -0.06 0.01 0.07 -0.02 0.00 -0.10 -0.02 -0.01 0.05 17 1 0.02 0.05 -0.08 -0.27 -0.06 0.22 -0.07 0.04 -0.32 18 8 0.05 0.01 -0.04 0.06 -0.12 -0.07 0.11 0.04 -0.11 19 1 0.21 0.58 -0.05 0.26 0.23 -0.29 -0.36 -0.13 0.78 20 1 0.22 -0.08 0.25 0.10 -0.21 0.22 -0.04 0.12 -0.11 13 14 15 A A A Frequencies -- 573.4223 634.3522 641.4202 Red. masses -- 1.6766 6.2134 2.2139 Frc consts -- 0.3248 1.4731 0.5367 IR Inten -- 168.4718 1.8611 302.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.27 0.22 0.03 -0.01 0.02 0.04 2 6 -0.06 0.01 -0.00 0.01 0.14 -0.01 -0.03 -0.01 -0.06 3 6 -0.03 -0.01 -0.01 -0.23 0.25 -0.04 -0.01 -0.03 0.04 4 6 -0.02 -0.02 -0.00 -0.25 -0.19 -0.03 0.01 0.02 -0.03 5 6 0.05 0.00 0.01 -0.00 -0.14 0.00 0.04 0.01 -0.03 6 6 0.02 0.05 0.01 0.21 -0.22 0.02 0.01 0.06 -0.05 7 1 -0.01 0.03 -0.00 0.05 -0.29 0.03 0.00 0.06 0.04 8 6 0.08 -0.02 0.01 -0.00 -0.01 0.02 0.00 -0.08 0.19 9 6 0.09 -0.01 -0.06 -0.02 -0.03 0.02 0.08 -0.05 0.01 10 1 0.13 -0.08 -0.11 -0.04 -0.12 -0.00 -0.08 -0.54 -0.03 11 1 0.08 0.02 -0.11 -0.03 0.02 -0.07 0.00 0.25 -0.47 12 8 -0.04 0.04 0.04 -0.01 -0.01 -0.00 -0.12 0.07 -0.02 13 1 -0.06 0.02 -0.01 -0.13 -0.28 0.01 -0.06 0.06 0.03 14 1 0.00 0.00 -0.01 -0.08 0.32 0.01 -0.02 -0.02 0.16 15 1 -0.06 -0.02 0.00 -0.03 -0.27 0.01 -0.03 -0.01 -0.04 16 1 0.05 0.01 -0.01 0.14 0.31 0.04 0.03 -0.01 0.18 17 1 -0.09 0.09 -0.30 -0.01 -0.00 0.03 -0.20 0.05 0.16 18 8 -0.07 -0.11 -0.01 0.02 0.02 -0.01 0.08 0.01 -0.07 19 1 -0.19 0.57 0.60 -0.01 -0.13 -0.02 -0.01 -0.37 -0.08 20 1 0.23 -0.07 0.06 -0.04 0.02 -0.00 -0.15 -0.01 0.09 16 17 18 A A A Frequencies -- 700.3116 715.3684 741.7666 Red. masses -- 2.0466 1.4255 3.0672 Frc consts -- 0.5914 0.4298 0.9943 IR Inten -- 46.8794 183.0474 26.7396 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.16 -0.00 -0.04 -0.02 -0.07 -0.13 0.00 2 6 -0.03 0.01 0.09 0.06 -0.01 -0.03 0.13 -0.01 -0.01 3 6 0.02 -0.02 -0.15 -0.01 0.05 -0.02 -0.04 0.13 -0.01 4 6 -0.01 -0.01 0.10 -0.01 0.05 -0.03 -0.03 0.11 -0.03 5 6 0.03 -0.01 -0.11 -0.05 0.01 -0.01 -0.10 0.01 0.00 6 6 -0.01 0.01 0.10 -0.01 -0.03 -0.03 -0.06 -0.13 -0.02 7 1 -0.06 0.03 0.50 0.00 0.01 0.21 0.04 -0.08 0.03 8 6 0.01 0.01 -0.04 -0.02 -0.03 0.12 0.03 0.01 0.04 9 6 0.01 -0.01 0.02 -0.01 -0.00 -0.05 0.11 0.03 0.03 10 1 -0.10 -0.09 0.10 0.35 0.14 -0.33 -0.06 -0.28 0.07 11 1 0.03 0.07 -0.15 -0.08 -0.13 0.27 0.27 0.24 -0.55 12 8 -0.01 0.01 0.01 -0.03 0.01 -0.02 0.17 -0.00 -0.07 13 1 -0.06 0.01 0.47 -0.00 0.03 0.22 0.05 0.05 0.04 14 1 0.02 -0.00 0.07 -0.12 0.03 0.29 -0.21 0.06 0.08 15 1 -0.09 0.03 0.56 0.02 -0.01 0.27 0.11 0.01 0.08 16 1 -0.00 0.01 0.08 -0.08 0.01 0.29 -0.25 -0.01 0.08 17 1 -0.03 0.02 0.03 0.12 -0.05 -0.07 -0.07 0.04 0.00 18 8 -0.00 0.01 -0.01 0.03 -0.03 0.02 -0.12 -0.01 0.04 19 1 -0.07 -0.16 0.04 0.25 0.35 -0.21 -0.24 -0.11 0.24 20 1 -0.03 0.01 0.03 0.08 -0.03 -0.09 -0.02 0.07 0.15 19 20 21 A A A Frequencies -- 772.2372 833.6306 859.4255 Red. masses -- 1.9759 3.0383 1.2478 Frc consts -- 0.6942 1.2440 0.5430 IR Inten -- 229.1009 8.4207 0.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.04 0.06 0.02 -0.01 0.01 0.07 2 6 -0.05 0.00 -0.11 -0.06 0.01 0.06 0.00 -0.00 -0.01 3 6 0.02 -0.07 0.01 0.03 -0.07 0.01 0.01 -0.01 -0.08 4 6 0.03 -0.06 -0.07 0.01 -0.06 0.02 0.01 -0.00 -0.07 5 6 0.02 0.00 0.15 0.01 -0.01 -0.14 -0.00 0.00 0.00 6 6 0.03 0.04 -0.08 0.03 0.04 0.03 -0.01 0.01 0.08 7 1 -0.03 0.04 0.12 0.03 0.05 0.06 0.06 -0.03 -0.49 8 6 -0.05 0.01 -0.02 -0.14 -0.04 0.18 0.00 0.00 -0.00 9 6 -0.01 0.08 -0.02 -0.06 0.18 0.02 -0.00 0.00 -0.00 10 1 -0.25 0.17 0.25 0.23 0.23 -0.25 -0.03 -0.02 0.02 11 1 0.10 0.03 -0.04 0.30 0.17 -0.34 -0.00 0.00 0.00 12 8 0.05 -0.06 -0.04 0.08 -0.11 -0.12 -0.00 0.00 0.00 13 1 -0.02 -0.03 0.04 -0.00 -0.05 0.12 -0.05 0.01 0.45 14 1 0.05 -0.01 0.47 0.15 -0.04 -0.21 -0.07 0.02 0.54 15 1 -0.11 0.03 0.39 -0.01 -0.01 -0.32 -0.01 -0.00 0.06 16 1 0.04 0.04 0.52 0.15 0.00 -0.28 0.06 -0.02 -0.47 17 1 -0.14 -0.02 0.06 -0.07 -0.09 -0.01 0.00 0.00 0.00 18 8 -0.04 0.01 0.01 -0.03 -0.02 0.04 -0.00 0.00 -0.00 19 1 -0.10 -0.03 0.12 0.06 0.26 -0.01 -0.00 -0.01 -0.00 20 1 -0.03 -0.02 0.09 -0.13 0.02 0.14 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 892.7235 955.2325 991.0828 Red. masses -- 1.4634 1.4584 1.3768 Frc consts -- 0.6871 0.7841 0.7968 IR Inten -- 488.0407 16.5130 10.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.02 -0.00 -0.11 2 6 0.00 -0.00 0.03 -0.02 0.01 0.10 0.00 -0.00 0.04 3 6 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.06 4 6 -0.00 0.01 -0.01 0.01 -0.00 -0.08 0.01 -0.01 -0.09 5 6 0.02 -0.00 -0.05 -0.01 0.00 0.08 -0.01 0.00 0.01 6 6 -0.00 -0.01 -0.01 0.02 -0.01 -0.11 -0.01 0.02 0.08 7 1 -0.06 -0.02 0.12 -0.05 0.05 0.59 0.05 -0.02 -0.46 8 6 0.00 -0.03 0.10 0.01 0.01 -0.04 0.00 0.00 -0.00 9 6 0.07 0.04 -0.12 -0.01 -0.03 0.01 0.00 0.00 0.00 10 1 -0.44 -0.03 0.36 0.02 0.04 0.00 -0.02 -0.01 0.01 11 1 -0.41 -0.04 0.55 0.10 -0.04 -0.10 0.01 0.00 -0.01 12 8 0.04 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.00 13 1 -0.03 0.02 0.11 -0.04 0.00 0.47 -0.04 -0.01 0.50 14 1 -0.02 0.00 -0.06 -0.01 0.01 0.11 0.04 -0.01 -0.31 15 1 0.03 -0.02 -0.17 0.06 -0.01 -0.57 0.04 -0.02 -0.24 16 1 -0.00 -0.01 -0.09 0.01 -0.01 -0.12 -0.06 0.02 0.58 17 1 -0.19 -0.03 0.13 0.04 0.02 -0.03 0.02 0.00 -0.02 18 8 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.08 -0.02 0.11 0.00 -0.03 -0.02 0.00 -0.01 -0.01 20 1 0.07 -0.08 -0.05 0.02 0.02 0.01 0.03 0.02 -0.00 25 26 27 A A A Frequencies -- 1007.7137 1018.9398 1043.4575 Red. masses -- 1.3157 5.4532 1.8450 Frc consts -- 0.7872 3.3358 1.1836 IR Inten -- 9.4603 121.9071 270.1041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 -0.01 0.01 -0.01 0.00 -0.00 2 6 -0.01 0.00 0.09 0.36 -0.03 0.04 0.03 0.02 0.00 3 6 0.01 -0.01 -0.10 -0.01 0.01 -0.01 0.01 -0.03 0.00 4 6 -0.01 0.00 0.07 -0.20 -0.30 -0.01 -0.03 -0.03 0.01 5 6 0.01 -0.00 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.04 6 6 -0.01 -0.00 0.02 -0.15 0.33 -0.05 -0.00 0.00 0.01 7 1 0.00 -0.02 -0.17 -0.07 0.39 0.06 0.06 0.02 -0.05 8 6 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.05 -0.01 0.07 9 6 0.00 0.01 0.00 0.03 0.03 0.01 -0.06 -0.14 -0.10 10 1 0.02 -0.02 -0.02 -0.04 -0.10 0.04 -0.14 0.38 0.20 11 1 -0.03 0.02 0.02 -0.07 0.11 -0.03 0.58 -0.52 -0.12 12 8 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.06 0.12 0.02 13 1 0.03 0.00 -0.44 -0.16 -0.35 -0.05 -0.08 -0.00 -0.05 14 1 -0.08 0.02 0.59 -0.01 -0.00 0.02 0.05 -0.01 0.01 15 1 0.07 -0.02 -0.51 0.37 -0.02 0.06 0.04 0.08 0.00 16 1 -0.05 0.02 0.36 -0.01 0.01 -0.06 -0.06 0.04 0.00 17 1 -0.02 -0.01 0.02 0.16 -0.02 -0.13 -0.11 0.09 0.08 18 8 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 19 1 -0.00 0.02 0.01 0.00 -0.06 -0.05 -0.02 -0.02 0.02 20 1 -0.03 -0.02 0.00 0.17 0.13 -0.06 -0.09 -0.09 0.15 28 29 30 A A A Frequencies -- 1045.8833 1075.4633 1105.2558 Red. masses -- 2.2073 1.2016 1.5727 Frc consts -- 1.4226 0.8188 1.1319 IR Inten -- 111.7188 3665.8595 19.0817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.19 0.00 0.02 0.04 0.00 -0.06 -0.06 -0.01 2 6 -0.12 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.09 -0.00 3 6 -0.01 0.20 -0.01 0.02 -0.04 -0.00 0.06 -0.06 0.01 4 6 0.04 -0.08 0.02 0.01 0.03 0.01 -0.10 -0.03 -0.02 5 6 0.03 -0.01 -0.00 -0.07 0.00 -0.02 -0.01 0.05 0.00 6 6 0.05 0.07 0.01 0.01 -0.02 0.00 0.10 -0.05 0.02 7 1 0.36 0.22 0.00 0.08 0.01 0.00 0.47 0.11 0.03 8 6 0.00 -0.01 0.02 0.00 0.00 0.06 -0.00 0.02 0.00 9 6 -0.02 0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 0.01 10 1 -0.09 0.08 0.09 -0.23 0.01 0.22 0.04 -0.10 -0.04 11 1 0.07 -0.04 -0.03 0.11 -0.02 -0.11 -0.09 0.04 0.06 12 8 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 -0.01 -0.03 -0.01 13 1 0.33 -0.29 -0.01 0.08 -0.02 -0.06 -0.43 0.20 -0.04 14 1 0.30 0.36 0.06 -0.03 -0.06 0.02 0.30 0.05 0.03 15 1 -0.14 -0.00 -0.02 -0.02 -0.01 -0.01 0.04 0.55 -0.02 16 1 0.24 -0.40 0.06 -0.01 0.07 -0.00 -0.23 0.06 -0.02 17 1 0.09 0.01 -0.09 0.47 -0.01 -0.43 0.01 -0.04 0.01 18 8 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 19 1 0.01 -0.04 -0.04 0.02 -0.18 -0.14 0.00 0.02 0.01 20 1 0.09 0.07 -0.01 0.48 0.35 -0.14 0.03 0.01 -0.06 31 32 33 A A A Frequencies -- 1129.5882 1185.6056 1204.6566 Red. masses -- 2.7823 1.1351 1.1489 Frc consts -- 2.0917 0.9401 0.9823 IR Inten -- 134.9442 0.7238 32.2945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.01 0.04 -0.03 0.01 -0.05 0.03 -0.01 2 6 0.06 -0.00 0.01 0.01 0.07 -0.00 -0.00 -0.00 -0.00 3 6 -0.07 0.07 -0.01 -0.05 -0.02 -0.01 -0.05 -0.02 -0.01 4 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.04 -0.03 0.01 5 6 0.29 -0.04 0.03 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.02 -0.01 0.00 -0.01 -0.01 -0.00 0.06 0.02 0.01 7 1 -0.23 -0.14 -0.03 -0.14 -0.07 -0.01 0.45 0.20 0.03 8 6 0.10 -0.06 0.03 0.00 -0.00 0.00 0.01 -0.01 -0.00 9 6 -0.12 0.08 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 10 1 -0.18 0.43 0.17 -0.00 0.01 0.00 0.00 0.01 -0.01 11 1 0.13 0.04 -0.18 0.01 -0.00 -0.01 -0.02 0.00 0.03 12 8 -0.07 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.37 0.30 -0.03 0.16 -0.12 0.02 0.39 -0.27 0.05 14 1 -0.24 -0.01 -0.04 -0.47 -0.22 -0.05 -0.41 -0.19 -0.04 15 1 0.06 0.02 0.01 0.06 0.68 -0.02 -0.01 -0.03 0.00 16 1 -0.30 0.08 -0.04 0.36 -0.26 0.05 -0.44 0.30 -0.07 17 1 0.12 0.08 -0.17 -0.00 0.01 -0.01 -0.06 0.01 0.06 18 8 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.03 -0.06 -0.07 0.00 -0.00 -0.00 -0.00 0.02 0.02 20 1 0.05 0.10 0.09 0.00 0.00 0.01 -0.07 -0.04 0.02 34 35 36 A A A Frequencies -- 1320.9496 1340.7872 1354.2102 Red. masses -- 2.6276 2.0996 1.5712 Frc consts -- 2.7014 2.2239 1.6977 IR Inten -- 27.2406 9.3945 3.4373 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.01 0.10 -0.05 0.01 0.04 -0.01 0.01 2 6 0.01 0.08 -0.00 0.01 0.08 -0.00 0.01 0.11 -0.00 3 6 -0.11 -0.04 -0.01 -0.07 -0.07 -0.01 -0.04 0.00 -0.01 4 6 0.08 -0.09 0.01 0.04 -0.03 0.01 0.12 -0.05 0.02 5 6 0.12 0.22 0.01 -0.08 0.14 -0.01 0.01 -0.05 0.00 6 6 -0.05 -0.05 -0.00 -0.09 -0.05 -0.01 -0.12 -0.02 -0.01 7 1 -0.37 -0.20 -0.04 0.06 0.02 0.01 0.51 0.27 0.05 8 6 -0.10 0.11 0.02 0.14 -0.09 -0.00 -0.02 0.01 -0.00 9 6 0.04 -0.04 0.01 -0.03 0.03 -0.02 -0.00 0.00 0.00 10 1 0.02 -0.21 -0.03 0.02 0.23 0.00 -0.01 -0.06 -0.00 11 1 0.15 -0.09 -0.03 -0.15 0.08 0.05 0.03 -0.02 0.01 12 8 -0.03 -0.03 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 13 1 0.15 -0.14 0.03 0.09 -0.07 0.01 -0.45 0.36 -0.05 14 1 0.18 0.10 0.02 0.28 0.10 0.03 -0.27 -0.10 -0.03 15 1 -0.01 -0.11 0.00 -0.00 -0.06 0.00 -0.03 -0.33 0.01 16 1 -0.35 0.18 -0.06 -0.08 0.08 -0.02 0.20 -0.12 0.03 17 1 0.08 -0.37 0.14 -0.12 0.53 -0.21 0.03 -0.09 0.03 18 8 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 19 1 -0.02 0.07 0.07 0.02 -0.13 -0.10 -0.00 0.02 0.02 20 1 0.18 0.00 -0.36 -0.17 0.04 0.54 0.02 -0.02 -0.10 37 38 39 A A A Frequencies -- 1381.7799 1449.4357 1476.8670 Red. masses -- 1.3268 1.5893 1.9629 Frc consts -- 1.4926 1.9672 2.5225 IR Inten -- 28.8697 166.3456 21.2861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.03 0.02 -0.01 0.13 -0.01 0.02 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.10 0.00 3 6 -0.00 0.02 -0.00 0.04 -0.00 0.00 -0.13 -0.00 -0.02 4 6 0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.06 0.06 0.01 5 6 0.06 -0.01 0.01 -0.03 0.02 -0.01 -0.01 -0.13 0.01 6 6 0.02 0.01 0.00 0.00 -0.02 0.00 -0.07 0.06 -0.01 7 1 -0.07 -0.03 -0.00 0.02 -0.02 0.02 0.08 0.14 0.01 8 6 -0.13 0.02 -0.03 0.13 0.09 0.04 0.01 -0.05 -0.02 9 6 0.03 0.02 -0.02 -0.06 0.05 -0.02 -0.03 0.06 0.00 10 1 0.08 -0.43 -0.22 0.00 -0.24 -0.17 -0.06 -0.20 -0.07 11 1 0.10 -0.20 0.29 0.33 -0.28 0.17 0.17 -0.12 0.10 12 8 0.03 -0.00 0.02 -0.06 -0.06 -0.03 0.01 0.03 0.00 13 1 -0.07 0.05 -0.01 0.04 -0.05 0.00 -0.00 0.12 0.00 14 1 -0.09 -0.02 -0.01 -0.04 -0.04 -0.00 0.37 0.25 0.04 15 1 -0.01 -0.01 0.00 -0.00 -0.12 0.00 0.06 0.56 -0.01 16 1 -0.06 0.02 -0.01 0.14 -0.10 0.02 -0.27 0.28 -0.05 17 1 -0.08 0.34 -0.37 0.13 -0.24 0.40 0.15 -0.20 0.14 18 8 -0.01 0.00 0.01 -0.01 0.02 -0.04 -0.01 0.01 -0.01 19 1 0.01 -0.20 -0.14 -0.12 -0.13 0.13 -0.04 -0.01 0.06 20 1 0.14 0.05 0.47 0.31 -0.18 0.42 0.09 -0.07 0.03 40 41 42 A A A Frequencies -- 1510.5034 1526.3444 1554.6458 Red. masses -- 1.1938 1.9032 2.3427 Frc consts -- 1.6048 2.6124 3.3360 IR Inten -- 10.0417 13.1272 239.1671 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.08 0.09 -0.01 0.02 0.04 0.00 2 6 -0.02 -0.02 -0.00 0.09 0.01 0.01 -0.01 -0.11 0.00 3 6 0.01 0.03 0.00 -0.10 -0.09 -0.01 -0.01 0.04 -0.00 4 6 0.03 -0.02 0.00 -0.06 0.09 -0.01 0.04 -0.02 0.01 5 6 -0.02 -0.02 -0.01 0.12 -0.01 0.01 -0.02 -0.02 -0.01 6 6 0.01 0.03 0.00 -0.07 -0.08 -0.00 -0.05 -0.01 -0.01 7 1 -0.05 0.00 -0.02 0.38 0.12 0.03 0.09 0.06 0.00 8 6 -0.02 0.06 0.02 -0.04 0.01 -0.00 0.09 0.24 0.07 9 6 0.02 -0.07 -0.01 -0.00 -0.01 0.01 0.01 -0.06 -0.01 10 1 0.22 0.40 -0.02 0.06 0.06 -0.03 -0.07 -0.04 0.08 11 1 -0.30 0.23 -0.17 -0.06 0.05 -0.04 0.16 -0.13 -0.05 12 8 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.04 -0.12 -0.02 13 1 -0.10 0.07 -0.02 0.35 -0.19 0.05 -0.06 0.07 -0.02 14 1 -0.06 -0.00 -0.01 0.39 0.13 0.04 0.02 0.07 -0.00 15 1 -0.02 0.08 -0.01 0.10 -0.05 0.01 0.02 0.24 -0.01 16 1 -0.11 0.08 -0.02 0.36 -0.21 0.05 -0.00 0.07 -0.00 17 1 -0.14 -0.17 -0.07 -0.19 -0.07 -0.20 -0.56 0.40 -0.27 18 8 -0.01 0.03 -0.00 -0.00 0.02 0.01 0.02 -0.02 0.03 19 1 -0.07 -0.24 -0.02 -0.00 -0.11 -0.07 0.10 0.05 -0.14 20 1 0.46 -0.40 0.27 0.22 -0.26 -0.06 -0.22 0.07 -0.33 43 44 45 A A A Frequencies -- 1572.6977 1624.4705 1638.7355 Red. masses -- 1.3770 5.3317 5.2003 Frc consts -- 2.0066 8.2896 8.2281 IR Inten -- 207.2287 31.9439 7.9423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 0.04 -0.20 0.01 -0.26 0.08 -0.04 2 6 0.02 -0.05 0.00 0.03 0.33 -0.01 0.14 -0.01 0.02 3 6 -0.04 0.00 -0.01 -0.07 -0.18 -0.00 -0.27 -0.05 -0.03 4 6 0.03 0.00 0.00 -0.08 0.18 -0.01 0.27 -0.09 0.04 5 6 0.04 -0.01 0.01 -0.03 -0.30 -0.00 -0.20 0.01 -0.02 6 6 -0.02 -0.02 -0.00 0.11 0.17 0.01 0.29 0.06 0.03 7 1 0.10 0.03 0.00 -0.30 -0.01 -0.04 -0.33 -0.24 -0.02 8 6 -0.06 0.08 0.01 0.01 0.16 0.04 0.03 -0.02 -0.00 9 6 0.05 -0.08 -0.03 0.02 -0.05 -0.01 -0.01 0.01 0.00 10 1 0.09 0.19 0.05 -0.00 0.05 0.05 -0.03 -0.03 0.01 11 1 -0.23 0.09 -0.02 0.01 -0.04 -0.04 0.05 -0.01 -0.01 12 8 -0.01 -0.03 -0.02 -0.01 -0.06 -0.02 0.01 0.01 0.01 13 1 0.01 0.02 -0.00 0.27 -0.05 0.03 -0.26 0.29 -0.04 14 1 0.08 0.06 0.01 0.22 -0.06 0.03 0.27 0.22 0.03 15 1 0.04 0.09 0.00 -0.05 -0.48 0.01 0.15 -0.02 0.02 16 1 0.08 -0.03 0.01 -0.25 -0.01 -0.03 0.22 -0.26 0.04 17 1 0.42 0.12 0.37 -0.09 0.15 0.07 -0.10 -0.01 -0.06 18 8 -0.00 -0.03 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.01 19 1 -0.04 0.10 0.12 0.02 0.05 0.00 0.01 -0.01 -0.02 20 1 -0.19 0.50 0.42 -0.11 0.19 0.03 0.01 -0.10 -0.08 46 47 48 A A A Frequencies -- 1869.2890 3094.2917 3163.7463 Red. masses -- 1.0310 1.0628 1.0860 Frc consts -- 2.1225 5.9956 6.4045 IR Inten -- 28.9697 1.3430 0.0376 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 0.02 0.03 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.01 -0.01 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 7 1 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.06 0.14 -0.02 8 6 -0.03 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.01 0.01 0.01 -0.04 0.05 -0.04 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.62 -0.23 0.64 -0.01 0.00 -0.01 11 1 0.02 0.02 -0.04 -0.19 -0.29 -0.17 -0.01 -0.02 -0.01 12 8 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.08 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.43 -0.04 15 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.69 -0.06 0.09 16 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.28 -0.40 -0.01 17 1 0.31 0.71 0.33 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 8 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.04 -0.02 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.21 -0.39 -0.29 -0.00 0.00 -0.01 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 3174.5707 3183.7706 3190.9273 Red. masses -- 1.0893 1.0937 1.1003 Frc consts -- 6.4679 6.5319 6.6009 IR Inten -- 9.8232 16.8777 0.8926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.00 -0.01 -0.02 -0.00 0.02 0.03 0.00 2 6 -0.00 0.00 -0.00 -0.06 0.00 -0.01 0.02 -0.00 0.00 3 6 0.02 -0.05 0.01 -0.02 0.04 -0.00 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.02 -0.00 -0.01 0.03 -0.00 -0.02 0.04 -0.00 7 1 0.12 -0.27 0.03 0.18 -0.40 0.05 0.20 -0.44 0.05 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.04 -0.04 10 1 0.02 -0.01 0.03 0.06 -0.03 0.06 0.17 -0.08 0.19 11 1 0.03 0.06 0.03 0.09 0.15 0.08 0.30 0.50 0.26 12 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.12 -0.01 0.10 0.15 0.01 -0.05 -0.07 -0.00 14 1 -0.27 0.60 -0.06 0.20 -0.45 0.04 -0.05 0.11 -0.01 15 1 0.06 -0.01 0.01 0.64 -0.05 0.08 -0.27 0.02 -0.03 16 1 0.38 0.54 0.02 0.14 0.20 0.01 -0.25 -0.35 -0.01 17 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 3198.8962 3204.8544 3840.1936 Red. masses -- 1.0968 1.0928 1.0660 Frc consts -- 6.6130 6.6132 9.2619 IR Inten -- 12.7506 3.3742 63.7768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.01 -0.00 -0.05 -0.07 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.02 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.28 0.61 -0.07 0.02 -0.05 0.01 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.04 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.16 -0.07 0.17 -0.00 0.00 -0.01 0.00 -0.00 0.00 11 1 0.30 0.49 0.26 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.05 0.07 0.00 0.55 0.78 0.04 -0.00 0.00 -0.00 14 1 0.01 -0.03 0.00 -0.11 0.23 -0.02 0.00 -0.00 0.00 15 1 0.09 -0.01 0.01 -0.08 0.01 -0.01 0.00 -0.00 -0.00 16 1 0.15 0.21 0.01 -0.03 -0.05 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.01 -0.03 19 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.87 -0.24 0.42 20 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 138.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 547.217619 2499.835528 2911.638596 X 0.999940 -0.010752 0.001885 Y 0.010762 0.999926 -0.005609 Z -0.001824 0.005629 0.999982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15828 0.03465 0.02975 Rotational constants (GHZ): 3.29803 0.72194 0.61984 1 imaginary frequencies ignored. Zero-point vibrational energy 410012.2 (Joules/Mol) 97.99526 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.76 105.14 229.49 308.52 492.09 (Kelvin) 584.36 597.90 680.24 742.92 773.21 792.59 825.03 912.69 922.86 1007.59 1029.26 1067.24 1111.08 1199.41 1236.52 1284.43 1374.37 1425.95 1449.88 1466.03 1501.30 1504.79 1547.35 1590.22 1625.23 1705.82 1733.23 1900.55 1929.09 1948.41 1988.07 2085.41 2124.88 2173.28 2196.07 2236.79 2262.76 2337.25 2357.77 2689.49 4452.00 4551.93 4567.50 4580.74 4591.03 4602.50 4611.07 5525.18 Zero-point correction= 0.156165 (Hartree/Particle) Thermal correction to Energy= 0.165015 Thermal correction to Enthalpy= 0.165959 Thermal correction to Gibbs Free Energy= 0.121845 Sum of electronic and zero-point Energies= -461.259078 Sum of electronic and thermal Energies= -461.250228 Sum of electronic and thermal Enthalpies= -461.249284 Sum of electronic and thermal Free Energies= -461.293399 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.549 35.163 92.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.680 Rotational 0.889 2.981 29.767 Vibrational 101.771 29.202 22.401 Vibration 1 0.597 1.973 4.425 Vibration 2 0.599 1.967 4.069 Vibration 3 0.621 1.892 2.556 Vibration 4 0.644 1.819 2.006 Vibration 5 0.721 1.591 1.203 Vibration 6 0.771 1.457 0.940 Vibration 7 0.779 1.436 0.907 Vibration 8 0.830 1.310 0.730 Vibration 9 0.871 1.214 0.618 Vibration 10 0.892 1.167 0.571 Vibration 11 0.906 1.138 0.542 Vibration 12 0.930 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.902428D-56 -56.044587 -129.047432 Total V=0 0.611563D+16 15.786442 36.349625 Vib (Bot) 0.198093D-69 -69.703131 -160.497391 Vib (Bot) 1 0.338494D+01 0.529551 1.219337 Vib (Bot) 2 0.282106D+01 0.450412 1.037113 Vib (Bot) 3 0.126767D+01 0.103005 0.237179 Vib (Bot) 4 0.924581D+00 -0.034055 -0.078415 Vib (Bot) 5 0.542210D+00 -0.265832 -0.612102 Vib (Bot) 6 0.436858D+00 -0.359659 -0.828146 Vib (Bot) 7 0.423964D+00 -0.372671 -0.858106 Vib (Bot) 8 0.355920D+00 -0.448648 -1.033050 Vib (Bot) 9 0.313642D+00 -0.503565 -1.159502 Vib (Bot) 10 0.295534D+00 -0.529393 -1.218972 Vib (Bot) 11 0.284639D+00 -0.545706 -1.256534 Vib (Bot) 12 0.267490D+00 -0.572693 -1.318675 Vib (V=0) 0.134245D+03 2.127898 4.899665 Vib (V=0) 1 0.392167D+01 0.593471 1.366518 Vib (V=0) 2 0.336503D+01 0.526989 1.213436 Vib (V=0) 3 0.186271D+01 0.270145 0.622033 Vib (V=0) 4 0.155112D+01 0.190645 0.438976 Vib (V=0) 5 0.123756D+01 0.092566 0.213140 Vib (V=0) 6 0.116396D+01 0.065939 0.151830 Vib (V=0) 7 0.115555D+01 0.062789 0.144576 Vib (V=0) 8 0.111374D+01 0.046785 0.107725 Vib (V=0) 9 0.109023D+01 0.037518 0.086389 Vib (V=0) 10 0.108081D+01 0.033749 0.077711 Vib (V=0) 11 0.107534D+01 0.031547 0.072640 Vib (V=0) 12 0.106705D+01 0.028187 0.064902 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637667D+08 7.804594 17.970741 Rotational 0.714414D+06 5.853950 13.479218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000123 -0.000000912 -0.000000191 2 6 -0.000000199 -0.000000512 -0.000000181 3 6 -0.000000129 0.000000127 -0.000000063 4 6 -0.000000049 0.000000385 -0.000000063 5 6 0.000000026 -0.000000145 -0.000000148 6 6 -0.000000176 -0.000000694 -0.000000138 7 1 -0.000000132 -0.000001022 -0.000000130 8 6 -0.000000387 0.000000351 -0.000000615 9 6 -0.000000215 -0.000000121 0.000000627 10 1 -0.000000154 -0.000000073 -0.000000072 11 1 0.000000204 -0.000000612 0.000000191 12 8 0.000000001 0.000002802 -0.000000574 13 1 -0.000000012 0.000000858 0.000000013 14 1 -0.000000110 0.000000454 -0.000000055 15 1 -0.000000184 -0.000000693 -0.000000152 16 1 -0.000000176 -0.000001423 -0.000000175 17 1 -0.000000591 -0.000001300 0.000002309 18 8 0.000001849 0.000001401 -0.000000700 19 1 0.000000282 0.000001043 0.000000178 20 1 0.000000274 0.000000087 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002802 RMS 0.000000718 B after Tr= 0.041885 -0.005451 -0.019719 Rot= 0.999787 -0.020191 0.001819 -0.003899 Ang= -2.37 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 O,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 O,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.39177298 B2=1.39287329 B3=1.38700208 B4=1.40065456 B5=1.38845009 B6=1.08212366 B7=1.47988366 B8=1.41840329 B9=1.08903513 B10=1.08212363 B11=1.28978202 B12=1.08164767 B13=1.08338664 B14=1.0836898 B15=1.0833018 B16=5.66897951 B17=6.36293866 B18=0.96418494 B19=5.48247632 A1=119.98351666 A2=120.07183151 A3=120.41200769 A4=120.02548034 A5=119.74092839 A6=121.49909896 A7=123.96649439 A8=114.90289437 A9=118.08740789 A10=116.60287749 A11=118.68184012 A12=119.89405939 A13=119.98445069 A14=120.09905323 A15=95.05873526 A16=100.29810305 A17=137.9880517 A18=108.64203323 D1=-0.14260659 D2=-0.28773321 D3=0.25791227 D4=-178.64252989 D5=-179.4216968 D6=-22.56890163 D7=134.83010798 D8=-3.43276715 D9=163.89645374 D10=-179.67130217 D11=179.61707036 D12=-179.99492994 D13=-179.33432445 D14=3.64974071 D15=11.97981499 D16=-137.49005927 D17=13.45500066 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.803452D+00 0.204217D+01 0.681195D+01 x -0.655163D+00 -0.166526D+01 -0.555470D+01 y 0.311703D+00 0.792269D+00 0.264273D+01 z -0.345164D+00 -0.877319D+00 -0.292642D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116903D+03 0.173232D+02 0.192746D+02 aniso 0.893786D+02 0.132445D+02 0.147365D+02 xx 0.153830D+03 0.227953D+02 0.253632D+02 yx -0.165658D+02 -0.245479D+01 -0.273133D+01 yy 0.713848D+02 0.105781D+02 0.117698D+02 zx -0.239634D+02 -0.355100D+01 -0.395102D+01 zy 0.771456D+01 0.114318D+01 0.127196D+01 zz 0.125493D+03 0.185961D+02 0.206910D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00993181 -0.33678496 0.10647454 6 -2.16513257 -1.28135870 -1.06832632 6 -2.05145543 -2.09202441 -3.56994724 6 0.20635212 -1.95389096 -4.89401243 6 2.38242528 -0.99069892 -3.73521987 6 2.25081188 -0.19286152 -1.21738348 1 3.93096443 0.50403759 -0.28298207 6 4.77416534 -0.87919742 -5.18020345 6 6.81695248 0.74606725 -4.57188933 1 8.67332291 -0.14113281 -4.61704317 1 6.57626550 2.05545318 -3.01970861 8 4.86995862 -2.18673844 -7.23489587 1 0.32359549 -2.57667503 -6.83730937 1 -3.72782217 -2.82891628 -4.48550102 1 -3.92902951 -1.39298483 -0.03391483 1 -0.08943231 0.27570659 2.05822533 1 6.17031406 -0.95156063 -8.62227656 8 7.22244444 0.98093383 -9.40867187 1 8.96619990 0.67142991 -9.83689371 1 7.15648860 1.54085996 -7.13606060 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.803452D+00 0.204217D+01 0.681195D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.803452D+00 0.204217D+01 0.681195D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116903D+03 0.173232D+02 0.192746D+02 aniso 0.893786D+02 0.132445D+02 0.147365D+02 xx 0.145149D+03 0.215088D+02 0.239318D+02 yx 0.217125D+02 0.321745D+01 0.357990D+01 yy 0.782471D+02 0.115950D+02 0.129012D+02 zx -0.310548D+02 -0.460185D+01 -0.512025D+01 zy 0.517608D+01 0.767017D+00 0.853421D+00 zz 0.127312D+03 0.188657D+02 0.209909D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H10O2\BESSELMAN\14-De c-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) Geom=Con nectivity freq\\C8H10O2 acetophenone enol-keto TS with concerted with water\\0,1\C,-0.009318484,0.1801518551,0.0492211048\C,-0.001794071,0.1 338183469,1.4402022751\C,1.2047843055,0.0173776086,2.1262825743\C,2.39 90212954,-0.0554609752,1.4246649282\C,2.4021322869,-0.0187848796,0.024 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00000009,0.00000006\\\@ The archive entry for this job was punched. The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 12 hours 22 minutes 14.2 seconds. Elapsed time: 0 days 12 hours 24 minutes 8.3 seconds. File lengths (MBytes): RWF= 193 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 14 23:40:16 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" ----------------------------------------------------------- C8H10O2 acetophenone enol-keto TS with concerted with water ----------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.009318484,0.1801518551,0.0492211048 C,0,-0.001794071,0.1338183469,1.4402022751 C,0,1.2047843055,0.0173776086,2.1262825743 C,0,2.3990212954,-0.0554609752,1.4246649282 C,0,2.4021322869,-0.0187848796,0.0244940924 C,0,1.1849821698,0.1049582642,-0.6548992774 H,0,1.1757341676,0.1635758374,-1.7353945647 C,0,3.6895745123,-0.0881548237,-0.7019602857 C,0,3.8149674441,-0.493566325,-2.0553951799 H,0,4.4637827273,0.1346029597,-2.6640326686 H,0,2.9237318529,-0.8230420611,-2.5732140698 O,0,4.7564209967,0.1203164084,-0.0077585999 H,0,3.3436859844,-0.1458175028,1.9437082818 H,0,1.2116540774,-0.0179921037,3.2090699017 H,0,-0.9343468156,0.1924785663,1.9890993034 H,0,-0.9457428331,0.2815367684,-0.4859175011 H,0,5.5785115987,-0.5970506321,-0.5070521358 O,0,5.9893561798,-1.5502597619,-1.1790159884 H,0,6.7039455308,-1.2874393544,-1.7705733367 H,0,4.9244666151,-1.3565292858,-1.7821505757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0837 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.387 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4007 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3994 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4799 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4184 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.2898 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.089 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0821 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.4319 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.1999 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.2365 calculate D2E/DX2 analytically ! ! R20 R(18,19) 0.9642 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.2391 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0255 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.0991 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.8742 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9835 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.9845 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.0315 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0718 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.034 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.8941 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.412 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.9056 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 118.6818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.0585 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.4341 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.4991 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.446 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.7409 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.8003 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 123.9665 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 116.6029 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 119.1208 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 114.9029 calculate D2E/DX2 analytically ! ! A23 A(8,9,11) 118.0874 calculate D2E/DX2 analytically ! ! A24 A(8,9,20) 93.3635 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 113.5072 calculate D2E/DX2 analytically ! ! A26 A(10,9,20) 89.5787 calculate D2E/DX2 analytically ! ! A27 A(11,9,20) 123.0914 calculate D2E/DX2 analytically ! ! A28 A(8,12,17) 104.2476 calculate D2E/DX2 analytically ! ! A29 A(12,17,18) 156.1581 calculate D2E/DX2 analytically ! ! A30 A(17,18,19) 111.687 calculate D2E/DX2 analytically ! ! A31 A(17,18,20) 81.8619 calculate D2E/DX2 analytically ! ! A32 A(19,18,20) 107.1987 calculate D2E/DX2 analytically ! ! A33 A(9,20,18) 148.5432 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2579 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -179.9949 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.3343 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.4128 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0568 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -178.6425 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.6499 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.9506 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1426 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9527 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.8896 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.2057 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.2877 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 179.9845 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.6171 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -0.1107 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.5949 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.5595 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -179.6713 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) -0.7068 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.4794 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 178.2191 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -179.4217 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -0.7232 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 158.4927 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) -15.042 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -22.5689 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) 163.8965 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 134.8301 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,11) -3.4328 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,20) -134.0718 calculate D2E/DX2 analytically ! ! D32 D(12,8,9,10) -51.7879 calculate D2E/DX2 analytically ! ! D33 D(12,8,9,11) 169.9492 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,20) 39.3101 calculate D2E/DX2 analytically ! ! D35 D(5,8,12,17) 145.9592 calculate D2E/DX2 analytically ! ! D36 D(9,8,12,17) -27.9041 calculate D2E/DX2 analytically ! ! D37 D(8,9,20,18) -40.886 calculate D2E/DX2 analytically ! ! D38 D(10,9,20,18) 74.0362 calculate D2E/DX2 analytically ! ! D39 D(11,9,20,18) -167.8447 calculate D2E/DX2 analytically ! ! D40 D(8,12,17,18) -20.3301 calculate D2E/DX2 analytically ! ! D41 D(12,17,18,19) 134.2537 calculate D2E/DX2 analytically ! ! D42 D(12,17,18,20) 28.9118 calculate D2E/DX2 analytically ! ! D43 D(17,18,20,9) 15.5937 calculate D2E/DX2 analytically ! ! D44 D(19,18,20,9) -94.6801 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009318 0.180152 0.049221 2 6 0 -0.001794 0.133818 1.440202 3 6 0 1.204784 0.017378 2.126283 4 6 0 2.399021 -0.055461 1.424665 5 6 0 2.402132 -0.018785 0.024494 6 6 0 1.184982 0.104958 -0.654899 7 1 0 1.175734 0.163576 -1.735395 8 6 0 3.689575 -0.088155 -0.701960 9 6 0 3.814967 -0.493566 -2.055395 10 1 0 4.463783 0.134603 -2.664033 11 1 0 2.923732 -0.823042 -2.573214 12 8 0 4.756421 0.120316 -0.007759 13 1 0 3.343686 -0.145818 1.943708 14 1 0 1.211654 -0.017992 3.209070 15 1 0 -0.934347 0.192479 1.989099 16 1 0 -0.945743 0.281537 -0.485918 17 1 0 5.578512 -0.597051 -0.507052 18 8 0 5.989356 -1.550260 -1.179016 19 1 0 6.703946 -1.287439 -1.770573 20 1 0 4.924467 -1.356529 -1.782151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391773 0.000000 3 C 2.411374 1.392873 0.000000 4 C 2.783426 2.408315 1.387002 0.000000 5 C 2.419769 2.793990 2.419187 1.400655 0.000000 6 C 1.388450 2.408053 2.782631 2.413341 1.399408 7 H 2.142307 3.387015 3.864553 3.395642 2.152793 8 C 3.783923 4.273679 3.766202 2.487796 1.479884 9 C 4.416839 5.213490 4.955860 3.782547 2.558800 10 H 5.231869 6.065156 5.794992 4.584410 3.391476 11 H 4.060338 5.057845 5.074087 4.104575 2.768932 12 O 4.766456 4.973669 4.144738 2.764067 2.358615 13 H 3.864968 3.394695 2.152874 1.081648 2.141505 14 H 3.393329 2.150441 1.083387 2.143676 3.399818 15 H 2.149176 1.083690 2.150665 3.389897 3.877680 16 H 1.083302 2.150069 3.393838 3.866696 3.399850 17 H 5.668980 5.955315 5.142126 3.759522 3.272051 18 O 6.362939 6.752059 6.022841 4.680180 4.081915 19 H 7.108684 7.569412 6.865042 5.500881 4.830875 20 H 5.482476 6.072293 5.567720 4.284194 3.378712 6 7 8 9 10 6 C 0.000000 7 H 1.082124 0.000000 8 C 2.512467 2.729606 0.000000 9 C 3.039152 2.738574 1.418403 0.000000 10 H 3.845521 3.416793 2.121025 1.089035 0.000000 11 H 2.750339 2.175052 2.151317 1.082124 1.815789 12 O 3.629628 3.975917 1.289782 2.335809 2.672383 13 H 3.387573 4.281534 2.668806 4.041765 4.750214 14 H 3.866017 4.947927 4.630461 5.892199 6.715129 15 H 3.389682 4.280786 5.357351 6.275713 7.127046 16 H 2.144697 2.464908 4.655052 5.072318 5.833416 17 H 4.451716 4.633770 1.965972 2.349077 2.535844 18 O 5.108469 5.139820 2.766646 2.571499 2.715034 19 H 5.800212 5.715576 3.415648 3.009577 2.799786 20 H 4.170178 4.045479 2.073775 1.431906 1.792602 11 12 13 14 15 11 H 0.000000 12 O 3.290932 0.000000 13 H 4.586674 2.423813 0.000000 14 H 6.083923 4.788788 2.482547 0.000000 15 H 6.060590 6.031375 4.291628 2.477488 0.000000 16 H 4.533182 5.724448 4.948223 4.289174 2.476645 17 H 3.371639 1.199893 3.347280 5.763186 7.019363 18 O 3.445386 2.383862 4.327059 6.665552 7.811002 19 H 3.892289 2.980293 5.137172 7.521543 8.641111 20 H 2.216603 2.314688 4.224537 6.363092 7.137748 16 17 18 19 20 16 H 0.000000 17 H 6.583180 0.000000 18 O 7.206349 1.236502 0.000000 19 H 7.913897 1.827491 0.964185 0.000000 20 H 6.230798 1.621869 1.239069 1.780857 0.000000 Stoichiometry C8H10O2 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548056 1.100072 0.089174 2 6 0 3.128027 -0.159074 0.212538 3 6 0 2.331886 -1.300637 0.156947 4 6 0 0.960952 -1.184005 -0.018301 5 6 0 0.365886 0.078618 -0.134535 6 6 0 1.175570 1.218878 -0.083911 7 1 0 0.732162 2.198969 -0.201395 8 6 0 -1.097589 0.177578 -0.330757 9 6 0 -1.860905 1.334848 -0.030853 10 1 0 -2.582262 1.619268 -0.795540 11 1 0 -1.352700 2.178153 0.418096 12 8 0 -1.707750 -0.903384 -0.681133 13 1 0 0.330031 -2.061413 -0.063649 14 1 0 2.782584 -2.281219 0.252115 15 1 0 4.199317 -0.251027 0.347690 16 1 0 3.166789 1.988710 0.121336 17 1 0 -2.779114 -0.824236 -0.146664 18 8 0 -3.602784 -0.417731 0.681139 19 1 0 -4.441155 -0.185741 0.265245 20 1 0 -2.882667 0.589793 0.640900 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2980320 0.7219440 0.6198370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 500.5066677885 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.25D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198689/Gau-1485520.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -461.415243411 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 330 NOA= 37 NOB= 37 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.17066002D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.18D+02 8.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 3.47D+01 1.53D+00. 60 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 4.21D-01 8.30D-02. 60 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.81D-03 3.87D-03. 60 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 4.50D-06 2.11D-04. 55 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 6.50D-09 8.74D-06. 15 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 6.99D-12 2.33D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 9.06D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 373 with 63 vectors. Isotropic polarizability for W= 0.000000 116.90 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12941 -19.12419 -10.26983 -10.19566 -10.19269 Alpha occ. eigenvalues -- -10.19263 -10.18875 -10.18816 -10.18734 -10.15137 Alpha occ. eigenvalues -- -1.06298 -0.99415 -0.87689 -0.78822 -0.76557 Alpha occ. eigenvalues -- -0.73537 -0.64787 -0.62124 -0.58155 -0.53917 Alpha occ. eigenvalues -- -0.52381 -0.49493 -0.47675 -0.46055 -0.45655 Alpha occ. eigenvalues -- -0.43971 -0.42372 -0.40984 -0.39900 -0.38141 Alpha occ. eigenvalues -- -0.37079 -0.36008 -0.35078 -0.29342 -0.27702 Alpha occ. eigenvalues -- -0.27201 -0.23928 Alpha virt. eigenvalues -- -0.07552 -0.02748 -0.00279 0.00746 0.01506 Alpha virt. eigenvalues -- 0.02017 0.03085 0.04083 0.04567 0.04910 Alpha virt. eigenvalues -- 0.06310 0.06353 0.07164 0.08048 0.08941 Alpha virt. eigenvalues -- 0.09775 0.09958 0.10609 0.11246 0.12765 Alpha virt. eigenvalues -- 0.13666 0.14314 0.14478 0.15207 0.15369 Alpha virt. eigenvalues -- 0.15853 0.16216 0.16659 0.17418 0.18242 Alpha virt. eigenvalues -- 0.18988 0.19629 0.19782 0.19853 0.20379 Alpha virt. eigenvalues -- 0.20782 0.21206 0.21853 0.22262 0.22887 Alpha virt. eigenvalues -- 0.23077 0.23851 0.24944 0.25541 0.26121 Alpha virt. eigenvalues -- 0.26211 0.26588 0.28343 0.29270 0.29893 Alpha virt. eigenvalues -- 0.30904 0.31357 0.31716 0.32266 0.32873 Alpha virt. eigenvalues -- 0.33589 0.35494 0.37449 0.38856 0.40665 Alpha virt. eigenvalues -- 0.41289 0.44091 0.44929 0.47619 0.48526 Alpha virt. eigenvalues -- 0.49145 0.50143 0.50616 0.51777 0.51868 Alpha virt. eigenvalues -- 0.52428 0.53201 0.53535 0.54386 0.55921 Alpha virt. eigenvalues -- 0.58164 0.58449 0.59813 0.61186 0.61444 Alpha virt. eigenvalues -- 0.62321 0.62807 0.63604 0.63813 0.64323 Alpha virt. eigenvalues -- 0.65863 0.66743 0.68710 0.68895 0.69455 Alpha virt. eigenvalues -- 0.70697 0.71481 0.72665 0.75010 0.75340 Alpha virt. eigenvalues -- 0.76578 0.77089 0.77554 0.79043 0.80463 Alpha virt. eigenvalues -- 0.81192 0.82087 0.82463 0.83653 0.85395 Alpha virt. eigenvalues -- 0.87063 0.88096 0.88902 0.92959 0.95121 Alpha virt. eigenvalues -- 0.96981 0.99477 1.00051 1.03644 1.04862 Alpha virt. eigenvalues -- 1.06614 1.07357 1.09012 1.10096 1.11777 Alpha virt. eigenvalues -- 1.12733 1.14571 1.16238 1.16783 1.19385 Alpha virt. eigenvalues -- 1.19906 1.21260 1.21859 1.23223 1.27111 Alpha virt. eigenvalues -- 1.28349 1.30193 1.30808 1.31578 1.31846 Alpha virt. eigenvalues -- 1.32976 1.34015 1.35229 1.37335 1.39378 Alpha virt. eigenvalues -- 1.41160 1.46080 1.47480 1.48929 1.50214 Alpha virt. eigenvalues -- 1.51628 1.53296 1.55547 1.56992 1.58983 Alpha virt. eigenvalues -- 1.62352 1.64275 1.66411 1.67666 1.68058 Alpha virt. eigenvalues -- 1.72107 1.72511 1.74181 1.75152 1.77078 Alpha virt. eigenvalues -- 1.77863 1.83563 1.87082 1.89700 1.92318 Alpha virt. eigenvalues -- 1.95952 1.96717 1.99653 2.05509 2.08754 Alpha virt. eigenvalues -- 2.16013 2.17264 2.22048 2.22518 2.28720 Alpha virt. eigenvalues -- 2.29372 2.31779 2.33286 2.33636 2.38070 Alpha virt. eigenvalues -- 2.40033 2.46657 2.49388 2.54762 2.58347 Alpha virt. eigenvalues -- 2.58712 2.60799 2.63615 2.65230 2.66045 Alpha virt. eigenvalues -- 2.69550 2.72168 2.73739 2.74282 2.76080 Alpha virt. eigenvalues -- 2.76931 2.81243 2.82825 2.83091 2.83303 Alpha virt. eigenvalues -- 2.85116 2.87048 2.87606 2.93680 2.97360 Alpha virt. eigenvalues -- 2.97918 2.99954 3.04784 3.07024 3.08449 Alpha virt. eigenvalues -- 3.10424 3.12140 3.13565 3.15141 3.18158 Alpha virt. eigenvalues -- 3.22063 3.22912 3.27192 3.28263 3.28375 Alpha virt. eigenvalues -- 3.29106 3.31059 3.33502 3.35848 3.39940 Alpha virt. eigenvalues -- 3.40945 3.43342 3.43613 3.45478 3.47541 Alpha virt. eigenvalues -- 3.48923 3.53036 3.55040 3.55924 3.56904 Alpha virt. eigenvalues -- 3.58365 3.59146 3.60086 3.62048 3.63841 Alpha virt. eigenvalues -- 3.66407 3.68420 3.69649 3.73832 3.74412 Alpha virt. eigenvalues -- 3.76585 3.77129 3.81712 3.85534 3.86569 Alpha virt. eigenvalues -- 3.89957 3.91266 3.92190 3.93356 3.96531 Alpha virt. eigenvalues -- 4.01181 4.08580 4.11106 4.15602 4.34203 Alpha virt. eigenvalues -- 4.46220 4.53113 4.60776 4.70766 4.81555 Alpha virt. eigenvalues -- 4.95730 5.07221 5.17622 5.22830 5.29042 Alpha virt. eigenvalues -- 5.49633 5.76418 6.02273 6.82357 6.86831 Alpha virt. eigenvalues -- 6.93393 7.00796 7.02899 7.04492 7.17392 Alpha virt. eigenvalues -- 7.23085 7.31747 7.44715 23.65968 23.92493 Alpha virt. eigenvalues -- 23.98845 24.01123 24.05139 24.11461 24.15173 Alpha virt. eigenvalues -- 24.16045 49.92750 50.03915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.440246 0.281975 0.536064 -0.827994 -0.613390 -0.282094 2 C 0.281975 5.277926 0.236026 0.224275 -0.634799 0.225936 3 C 0.536064 0.236026 6.976114 -1.025407 0.696162 -0.859303 4 C -0.827994 0.224275 -1.025407 7.865857 0.271853 -0.735476 5 C -0.613390 -0.634799 0.696162 0.271853 9.699451 -1.204969 6 C -0.282094 0.225936 -0.859303 -0.735476 -1.204969 8.048439 7 H -0.043426 0.017603 0.002910 0.002689 -0.068735 0.417257 8 C 0.319637 0.129672 -0.864144 -0.250144 -2.948935 1.440715 9 C 0.047607 -0.045378 0.136009 -0.057956 0.212191 -0.244976 10 H -0.000524 0.000217 -0.000820 0.004306 -0.014917 -0.003655 11 H 0.009519 -0.001772 0.002585 -0.010478 0.018993 0.011891 12 O 0.006949 -0.006076 0.046851 0.020830 -0.186589 -0.094012 13 H -0.011310 0.031895 -0.075180 0.460719 -0.073791 0.013002 14 H 0.025177 -0.070508 0.443395 -0.076895 0.023199 -0.009247 15 H -0.069364 0.433378 -0.074389 0.025586 -0.003492 0.023892 16 H 0.412794 -0.069378 0.018389 -0.003337 0.025581 -0.048006 17 H -0.003062 0.002451 -0.031325 -0.016864 -0.044954 0.045554 18 O 0.000550 -0.003174 0.036879 0.013421 0.093869 -0.053709 19 H 0.000410 0.000002 0.000023 0.003476 0.005029 -0.000573 20 H 0.004330 0.001862 -0.016179 -0.024552 -0.129136 0.047199 7 8 9 10 11 12 1 C -0.043426 0.319637 0.047607 -0.000524 0.009519 0.006949 2 C 0.017603 0.129672 -0.045378 0.000217 -0.001772 -0.006076 3 C 0.002910 -0.864144 0.136009 -0.000820 0.002585 0.046851 4 C 0.002689 -0.250144 -0.057956 0.004306 -0.010478 0.020830 5 C -0.068735 -2.948935 0.212191 -0.014917 0.018993 -0.186589 6 C 0.417257 1.440715 -0.244976 -0.003655 0.011891 -0.094012 7 H 0.575654 0.004700 -0.002542 -0.000228 0.002968 0.000306 8 C 0.004700 8.227618 -0.604658 -0.024627 -0.065913 0.262540 9 C -0.002542 -0.604658 6.393214 0.404037 0.384941 0.045440 10 H -0.000228 -0.024627 0.404037 0.543531 -0.031443 -0.005374 11 H 0.002968 -0.065913 0.384941 -0.031443 0.575427 0.009013 12 O 0.000306 0.262540 0.045440 -0.005374 0.009013 8.350258 13 H -0.000367 -0.010842 0.007972 -0.000045 0.000054 0.003860 14 H 0.000108 0.002688 -0.000094 -0.000000 0.000001 0.000101 15 H -0.000405 0.001208 -0.000057 0.000000 -0.000000 0.000007 16 H -0.005911 0.000542 0.001228 -0.000002 0.000007 0.000028 17 H -0.000199 0.240320 -0.161998 0.003702 -0.000782 0.140830 18 O 0.000452 -0.343279 0.104198 -0.013661 0.008242 -0.035380 19 H -0.000008 -0.007322 0.007624 -0.000256 -0.000133 0.005451 20 H -0.000202 0.135206 0.229022 -0.012260 -0.007510 -0.026597 13 14 15 16 17 18 1 C -0.011310 0.025177 -0.069364 0.412794 -0.003062 0.000550 2 C 0.031895 -0.070508 0.433378 -0.069378 0.002451 -0.003174 3 C -0.075180 0.443395 -0.074389 0.018389 -0.031325 0.036879 4 C 0.460719 -0.076895 0.025586 -0.003337 -0.016864 0.013421 5 C -0.073791 0.023199 -0.003492 0.025581 -0.044954 0.093869 6 C 0.013002 -0.009247 0.023892 -0.048006 0.045554 -0.053709 7 H -0.000367 0.000108 -0.000405 -0.005911 -0.000199 0.000452 8 C -0.010842 0.002688 0.001208 0.000542 0.240320 -0.343279 9 C 0.007972 -0.000094 -0.000057 0.001228 -0.161998 0.104198 10 H -0.000045 -0.000000 0.000000 -0.000002 0.003702 -0.013661 11 H 0.000054 0.000001 -0.000000 0.000007 -0.000782 0.008242 12 O 0.003860 0.000101 0.000007 0.000028 0.140830 -0.035380 13 H 0.537655 -0.005512 -0.000355 0.000087 -0.001027 0.000651 14 H -0.005512 0.582944 -0.005607 -0.000392 0.000002 0.000000 15 H -0.000355 -0.005607 0.584490 -0.005600 0.000000 0.000000 16 H 0.000087 -0.000392 -0.005600 0.585121 -0.000000 -0.000001 17 H -0.001027 0.000002 0.000000 -0.000000 0.324474 0.066395 18 O 0.000651 0.000000 0.000000 -0.000001 0.066395 8.456387 19 H -0.000008 -0.000000 -0.000000 0.000000 -0.008771 0.262449 20 H -0.000150 -0.000000 -0.000000 0.000001 0.008595 0.051620 19 20 1 C 0.000410 0.004330 2 C 0.000002 0.001862 3 C 0.000023 -0.016179 4 C 0.003476 -0.024552 5 C 0.005029 -0.129136 6 C -0.000573 0.047199 7 H -0.000008 -0.000202 8 C -0.007322 0.135206 9 C 0.007624 0.229022 10 H -0.000256 -0.012260 11 H -0.000133 -0.007510 12 O 0.005451 -0.026597 13 H -0.000008 -0.000150 14 H -0.000000 -0.000000 15 H -0.000000 -0.000000 16 H 0.000000 0.000001 17 H -0.008771 0.008595 18 O 0.262449 0.051620 19 H 0.462934 -0.007183 20 H -0.007183 0.335707 Mulliken charges: 1 1 C -0.234096 2 C -0.032132 3 C -0.184659 4 C 0.136094 5 C 0.877380 6 C -0.737867 7 H 0.097378 8 C 0.355020 9 C -0.855823 10 H 0.152020 11 H 0.094392 12 O -0.538437 13 H 0.122694 14 H 0.090643 15 H 0.090708 16 H 0.088850 17 H 0.436660 18 O -0.645909 19 H 0.276858 20 H 0.410226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145246 2 C 0.058576 3 C -0.094016 4 C 0.258788 5 C 0.877380 6 C -0.640489 8 C 0.355020 9 C -0.609411 12 O -0.101778 18 O 0.041175 APT charges: 1 1 C -0.079386 2 C 0.011931 3 C -0.076059 4 C 0.008617 5 C -0.250887 6 C 0.007234 7 H 0.055532 8 C 1.070444 9 C -0.719911 10 H 0.095182 11 H 0.033233 12 O -0.904644 13 H 0.079414 14 H 0.030866 15 H 0.035486 16 H 0.031709 17 H 0.612867 18 O -0.965242 19 H 0.251652 20 H 0.671961 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047677 2 C 0.047417 3 C -0.045193 4 C 0.088032 5 C -0.250887 6 C 0.062767 8 C 1.070444 9 C -0.591496 12 O -0.291778 18 O -0.041629 Electronic spatial extent (au): = 1811.1464 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2428 Y= 1.5278 Z= -0.5403 Tot= 2.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3267 YY= -57.3977 ZZ= -66.3886 XY= -4.1623 XZ= 4.9400 YZ= -0.5813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3776 YY= 0.3066 ZZ= -8.6842 XY= -4.1623 XZ= 4.9400 YZ= -0.5813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.3287 YYY= -4.9483 ZZZ= -2.3932 XYY= 4.6030 XXY= 9.0712 XXZ= -14.2376 XZZ= -5.8305 YZZ= 0.1054 YYZ= 1.0382 XYZ= -1.6290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1467.5485 YYYY= -425.9382 ZZZZ= -122.5583 XXXY= -24.9741 XXXZ= 82.0720 YYYX= 9.1108 YYYZ= 0.0734 ZZZX= 1.6881 ZZZY= 1.0781 XXYY= -370.1336 XXZZ= -370.0418 YYZZ= -103.7842 XXYZ= 6.5499 YYXZ= 3.3500 ZZXY= -2.1115 N-N= 5.005066677885D+02 E-N=-2.077847298241D+03 KE= 4.595718350830D+02 Exact polarizability: 170.605 -3.688 112.103 -0.118 0.124 68.000 Approx polarizability: 242.017 -4.719 191.880 0.374 3.923 109.016 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 ----1875.8929 -3.7110 -0.3292 -0.0012 -0.0006 0.0007 Low frequencies --- 3.9131 60.9995 73.0774 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 220.5138598 20.1119508 56.1656871 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 -- -1875.8929 60.9982 73.0772 Red. masses -- 1.0827 4.0495 5.7125 Frc consts -- 2.2448 0.0089 0.0180 IR Inten -- 585.4158 1.3733 9.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.03 -0.02 -0.18 -0.03 -0.02 0.10 2 6 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.07 -0.03 0.19 3 6 -0.00 -0.00 0.00 -0.04 -0.00 0.17 -0.09 -0.02 0.09 4 6 0.00 -0.00 0.00 -0.04 0.02 0.17 -0.07 0.02 -0.08 5 6 0.00 0.00 -0.00 -0.00 0.02 0.02 -0.02 0.03 -0.15 6 6 -0.00 0.00 0.00 0.03 0.00 -0.15 -0.00 0.01 -0.07 7 1 0.00 0.00 0.01 0.05 -0.00 -0.26 0.04 0.02 -0.13 8 6 0.00 -0.04 -0.02 0.00 0.05 0.03 -0.02 0.05 -0.18 9 6 -0.04 -0.00 0.02 0.01 0.00 0.25 -0.00 0.03 -0.10 10 1 0.10 0.05 -0.10 0.00 0.16 0.32 -0.14 -0.01 0.02 11 1 -0.02 -0.01 0.02 0.03 -0.10 0.42 0.01 0.05 -0.15 12 8 0.02 0.02 0.00 0.01 0.11 -0.17 -0.04 0.06 -0.18 13 1 -0.00 0.00 -0.00 -0.07 0.03 0.29 -0.09 0.03 -0.14 14 1 -0.00 0.00 0.00 -0.07 -0.00 0.30 -0.13 -0.03 0.16 15 1 -0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.09 -0.06 0.34 16 1 0.00 -0.00 -0.00 0.07 -0.04 -0.33 -0.01 -0.04 0.17 17 1 -0.50 0.13 0.35 -0.00 0.02 -0.15 0.05 -0.02 0.08 18 8 -0.00 -0.03 -0.01 0.01 -0.14 -0.08 0.26 -0.10 0.28 19 1 0.01 -0.04 -0.03 0.01 -0.05 -0.04 0.14 -0.16 0.51 20 1 0.52 0.54 -0.12 0.01 -0.13 0.11 0.17 -0.05 0.11 4 5 6 A A A Frequencies -- 159.5025 214.4322 342.0209 Red. masses -- 4.0283 5.0074 5.4809 Frc consts -- 0.0604 0.1357 0.3777 IR Inten -- 6.1394 6.0614 0.4337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.03 0.12 -0.05 0.01 -0.16 0.04 0.01 2 6 -0.00 0.09 0.18 -0.01 -0.10 0.14 -0.22 0.01 -0.03 3 6 0.09 0.04 0.04 -0.10 -0.03 -0.01 -0.18 -0.02 -0.05 4 6 0.10 -0.06 -0.15 -0.06 0.11 -0.17 -0.15 -0.01 -0.00 5 6 0.03 -0.10 -0.18 0.05 0.16 -0.16 -0.03 0.02 0.00 6 6 -0.04 -0.05 -0.16 0.14 0.09 -0.15 -0.13 0.06 -0.02 7 1 -0.09 -0.09 -0.23 0.24 0.14 -0.18 -0.17 0.04 -0.06 8 6 0.00 -0.08 -0.01 0.01 0.08 0.04 0.08 -0.04 0.02 9 6 0.11 -0.05 0.18 -0.13 -0.00 0.06 0.19 -0.00 0.09 10 1 0.10 0.11 0.26 -0.13 -0.09 0.03 0.15 0.16 0.20 11 1 0.23 -0.15 0.23 -0.16 0.07 -0.02 0.34 -0.11 0.12 12 8 -0.10 -0.03 0.01 0.11 -0.04 0.23 0.21 -0.13 0.10 13 1 0.16 -0.11 -0.20 -0.14 0.18 -0.22 -0.23 0.05 0.00 14 1 0.15 0.07 0.11 -0.21 -0.08 0.04 -0.15 -0.01 -0.07 15 1 -0.02 0.17 0.38 -0.05 -0.19 0.34 -0.22 0.00 -0.04 16 1 -0.13 0.10 0.09 0.21 -0.12 0.07 -0.11 0.01 0.03 17 1 -0.08 0.07 -0.01 0.09 -0.10 0.10 0.18 -0.06 -0.03 18 8 -0.09 0.13 0.00 -0.10 -0.12 -0.05 0.23 0.07 -0.12 19 1 -0.03 0.30 -0.03 -0.04 -0.19 -0.22 0.27 0.17 -0.16 20 1 0.05 0.03 0.12 -0.14 -0.05 0.00 0.26 0.02 0.04 7 8 9 A A A Frequencies -- 406.1502 415.5614 472.7934 Red. masses -- 3.3759 2.8644 3.2957 Frc consts -- 0.3281 0.2914 0.4340 IR Inten -- 7.0514 0.3159 13.0208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 -0.07 -0.01 0.01 0.21 0.06 -0.01 -0.10 2 6 -0.05 0.04 0.13 0.01 -0.00 -0.01 0.00 -0.02 0.17 3 6 0.05 -0.03 -0.08 0.03 -0.01 -0.19 -0.01 0.01 -0.12 4 6 0.03 -0.12 -0.06 -0.02 0.02 0.21 -0.01 0.08 -0.02 5 6 -0.01 -0.10 0.14 0.00 0.01 -0.01 -0.04 0.07 0.25 6 6 -0.06 -0.09 -0.10 0.03 -0.01 -0.20 0.04 0.05 -0.04 7 1 -0.14 -0.15 -0.25 0.07 -0.02 -0.46 0.12 0.06 -0.25 8 6 0.03 0.10 0.14 -0.01 0.00 -0.02 -0.04 -0.09 0.07 9 6 -0.02 0.15 -0.06 0.00 0.00 0.00 -0.05 -0.12 0.00 10 1 0.19 0.09 -0.28 -0.01 0.04 0.02 -0.17 -0.25 0.06 11 1 -0.14 0.18 0.03 0.02 -0.02 0.03 -0.07 -0.06 -0.10 12 8 0.05 0.14 0.06 -0.02 0.00 -0.00 -0.01 -0.07 -0.12 13 1 0.08 -0.15 -0.16 -0.05 0.02 0.48 -0.01 0.09 -0.22 14 1 0.14 -0.00 -0.19 0.05 -0.02 -0.42 -0.03 -0.02 -0.36 15 1 -0.07 0.10 0.30 0.02 -0.01 -0.02 -0.02 -0.04 0.32 16 1 -0.11 0.03 -0.17 -0.04 0.02 0.44 0.11 -0.04 -0.30 17 1 0.07 0.03 -0.04 -0.02 -0.00 0.01 -0.09 0.02 -0.04 18 8 0.05 -0.07 -0.03 -0.02 -0.01 0.00 0.04 0.09 0.00 19 1 -0.10 -0.42 0.08 -0.01 -0.01 0.00 0.10 0.38 0.05 20 1 -0.15 0.09 -0.19 -0.00 -0.01 0.00 0.13 -0.04 0.14 10 11 12 A A A Frequencies -- 516.3588 537.4093 550.8750 Red. masses -- 1.5785 2.6531 1.8215 Frc consts -- 0.2480 0.4515 0.3257 IR Inten -- 24.5486 325.1218 11.6954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.03 -0.03 -0.02 0.02 -0.03 0.01 2 6 0.01 0.01 -0.02 0.08 0.00 0.03 0.07 -0.01 -0.01 3 6 0.03 -0.01 0.02 0.02 0.05 -0.01 0.02 0.02 0.01 4 6 0.02 -0.05 0.01 0.00 0.04 0.00 0.01 0.04 -0.01 5 6 0.00 -0.04 -0.04 -0.08 0.00 0.04 -0.05 0.01 -0.03 6 6 -0.02 -0.05 -0.01 0.01 -0.05 0.02 0.00 -0.03 -0.00 7 1 -0.06 -0.06 0.03 0.08 -0.02 -0.02 0.05 0.00 0.04 8 6 0.00 0.06 0.01 -0.12 0.01 -0.06 -0.09 -0.01 0.02 9 6 -0.14 -0.01 0.03 0.12 0.15 -0.04 -0.08 0.02 0.04 10 1 -0.36 -0.31 0.13 -0.25 0.22 0.34 0.02 0.15 -0.01 11 1 -0.27 0.20 -0.22 0.35 0.08 -0.19 0.00 -0.06 0.10 12 8 0.05 0.04 0.03 -0.13 -0.02 0.09 -0.02 -0.06 0.04 13 1 0.04 -0.07 0.06 0.06 0.00 -0.08 0.05 0.01 0.04 14 1 0.05 -0.00 0.06 -0.02 0.02 -0.08 -0.03 0.00 0.05 15 1 0.01 0.04 -0.03 0.08 -0.01 0.03 0.07 -0.01 -0.00 16 1 -0.06 0.01 0.07 -0.02 0.00 -0.10 -0.02 -0.01 0.05 17 1 0.02 0.05 -0.08 -0.27 -0.06 0.22 -0.07 0.04 -0.32 18 8 0.05 0.01 -0.04 0.06 -0.12 -0.07 0.11 0.04 -0.11 19 1 0.21 0.58 -0.05 0.26 0.23 -0.29 -0.36 -0.13 0.78 20 1 0.22 -0.08 0.25 0.10 -0.21 0.22 -0.04 0.12 -0.11 13 14 15 A A A Frequencies -- 573.4229 634.3523 641.4203 Red. masses -- 1.6766 6.2133 2.2139 Frc consts -- 0.3248 1.4731 0.5367 IR Inten -- 168.4707 1.8614 302.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.27 0.22 0.03 -0.01 0.02 0.04 2 6 -0.06 0.01 -0.00 0.01 0.14 -0.01 -0.03 -0.01 -0.06 3 6 -0.03 -0.01 -0.01 -0.23 0.25 -0.04 -0.01 -0.03 0.04 4 6 -0.02 -0.02 -0.00 -0.25 -0.19 -0.03 0.01 0.02 -0.03 5 6 0.05 0.00 0.01 -0.00 -0.14 0.00 0.04 0.01 -0.03 6 6 0.02 0.05 0.01 0.21 -0.22 0.02 0.01 0.06 -0.05 7 1 -0.01 0.03 -0.00 0.05 -0.29 0.03 0.00 0.06 0.04 8 6 0.08 -0.02 0.01 -0.00 -0.01 0.02 0.00 -0.08 0.19 9 6 0.09 -0.01 -0.06 -0.02 -0.03 0.02 0.08 -0.05 0.01 10 1 0.13 -0.08 -0.11 -0.04 -0.12 -0.00 -0.08 -0.54 -0.03 11 1 0.08 0.02 -0.11 -0.03 0.02 -0.07 0.00 0.25 -0.47 12 8 -0.04 0.04 0.04 -0.01 -0.01 -0.00 -0.12 0.07 -0.02 13 1 -0.06 0.02 -0.01 -0.13 -0.28 0.01 -0.06 0.06 0.03 14 1 0.00 0.00 -0.01 -0.08 0.32 0.01 -0.02 -0.02 0.16 15 1 -0.06 -0.02 0.00 -0.03 -0.27 0.01 -0.03 -0.01 -0.04 16 1 0.05 0.01 -0.01 0.14 0.31 0.04 0.03 -0.01 0.18 17 1 -0.09 0.09 -0.30 -0.01 -0.00 0.03 -0.20 0.05 0.16 18 8 -0.07 -0.11 -0.01 0.02 0.02 -0.01 0.08 0.01 -0.07 19 1 -0.19 0.57 0.60 -0.01 -0.13 -0.02 -0.01 -0.37 -0.08 20 1 0.23 -0.07 0.06 -0.04 0.02 -0.00 -0.15 -0.01 0.09 16 17 18 A A A Frequencies -- 700.3128 715.3684 741.7666 Red. masses -- 2.0466 1.4255 3.0672 Frc consts -- 0.5914 0.4298 0.9943 IR Inten -- 46.8791 183.0500 26.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.16 -0.00 -0.04 -0.02 -0.07 -0.13 0.00 2 6 -0.03 0.01 0.09 0.06 -0.01 -0.03 0.13 -0.01 -0.01 3 6 0.02 -0.02 -0.15 -0.01 0.05 -0.02 -0.04 0.13 -0.01 4 6 -0.01 -0.01 0.10 -0.01 0.05 -0.03 -0.03 0.11 -0.03 5 6 0.03 -0.01 -0.11 -0.05 0.01 -0.01 -0.10 0.01 0.00 6 6 -0.01 0.01 0.10 -0.01 -0.03 -0.03 -0.06 -0.13 -0.02 7 1 -0.06 0.03 0.50 0.00 0.01 0.21 0.04 -0.08 0.03 8 6 0.01 0.01 -0.04 -0.02 -0.03 0.12 0.03 0.01 0.04 9 6 0.01 -0.01 0.02 -0.01 -0.00 -0.05 0.11 0.03 0.03 10 1 -0.10 -0.09 0.10 0.35 0.14 -0.33 -0.06 -0.28 0.07 11 1 0.03 0.07 -0.15 -0.08 -0.13 0.27 0.27 0.24 -0.55 12 8 -0.01 0.01 0.01 -0.03 0.01 -0.02 0.17 -0.00 -0.07 13 1 -0.06 0.01 0.47 -0.00 0.03 0.22 0.05 0.05 0.04 14 1 0.02 -0.00 0.07 -0.12 0.03 0.29 -0.21 0.06 0.08 15 1 -0.09 0.03 0.56 0.02 -0.01 0.27 0.11 0.01 0.08 16 1 -0.00 0.01 0.08 -0.08 0.01 0.29 -0.25 -0.01 0.08 17 1 -0.03 0.02 0.03 0.12 -0.05 -0.07 -0.07 0.04 0.00 18 8 -0.00 0.01 -0.01 0.03 -0.03 0.02 -0.12 -0.01 0.04 19 1 -0.07 -0.16 0.04 0.25 0.35 -0.21 -0.24 -0.11 0.24 20 1 -0.03 0.01 0.03 0.08 -0.03 -0.09 -0.02 0.07 0.15 19 20 21 A A A Frequencies -- 772.2373 833.6306 859.4255 Red. masses -- 1.9759 3.0383 1.2478 Frc consts -- 0.6942 1.2440 0.5430 IR Inten -- 229.1002 8.4207 0.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.04 0.06 0.02 -0.01 0.01 0.07 2 6 -0.05 0.00 -0.11 -0.06 0.01 0.06 0.00 -0.00 -0.01 3 6 0.02 -0.07 0.01 0.03 -0.07 0.01 0.01 -0.01 -0.08 4 6 0.03 -0.06 -0.07 0.01 -0.06 0.02 0.01 -0.00 -0.07 5 6 0.02 0.00 0.15 0.01 -0.01 -0.14 -0.00 0.00 0.00 6 6 0.03 0.04 -0.08 0.03 0.04 0.03 -0.01 0.01 0.08 7 1 -0.03 0.04 0.12 0.03 0.05 0.06 0.06 -0.03 -0.49 8 6 -0.05 0.01 -0.02 -0.14 -0.04 0.18 0.00 0.00 -0.00 9 6 -0.01 0.08 -0.02 -0.06 0.18 0.02 -0.00 0.00 -0.00 10 1 -0.25 0.17 0.25 0.23 0.23 -0.25 -0.03 -0.02 0.02 11 1 0.10 0.03 -0.04 0.30 0.17 -0.34 -0.00 0.00 0.00 12 8 0.05 -0.06 -0.04 0.08 -0.11 -0.12 -0.00 0.00 0.00 13 1 -0.02 -0.03 0.04 -0.00 -0.05 0.12 -0.05 0.01 0.45 14 1 0.05 -0.01 0.47 0.15 -0.04 -0.21 -0.07 0.02 0.54 15 1 -0.11 0.03 0.39 -0.01 -0.01 -0.32 -0.01 -0.00 0.06 16 1 0.04 0.04 0.52 0.15 0.00 -0.28 0.06 -0.02 -0.47 17 1 -0.14 -0.02 0.06 -0.07 -0.09 -0.01 0.00 0.00 0.00 18 8 -0.04 0.01 0.01 -0.03 -0.02 0.04 -0.00 0.00 -0.00 19 1 -0.10 -0.03 0.12 0.06 0.26 -0.01 -0.00 -0.01 -0.00 20 1 -0.03 -0.02 0.09 -0.13 0.02 0.14 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 892.7233 955.2324 991.0829 Red. masses -- 1.4634 1.4584 1.3768 Frc consts -- 0.6871 0.7841 0.7968 IR Inten -- 488.0397 16.5125 10.8560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.02 -0.00 -0.11 2 6 0.00 -0.00 0.03 -0.02 0.01 0.10 0.00 -0.00 0.04 3 6 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.06 4 6 -0.00 0.01 -0.01 0.01 -0.00 -0.08 0.01 -0.01 -0.09 5 6 0.02 -0.00 -0.05 -0.01 0.00 0.08 -0.01 0.00 0.01 6 6 -0.00 -0.01 -0.01 0.02 -0.01 -0.11 -0.01 0.02 0.08 7 1 -0.06 -0.02 0.12 -0.05 0.05 0.59 0.05 -0.02 -0.46 8 6 0.00 -0.03 0.10 0.01 0.01 -0.04 0.00 0.00 -0.00 9 6 0.07 0.04 -0.12 -0.01 -0.03 0.01 0.00 0.00 0.00 10 1 -0.44 -0.03 0.36 0.02 0.04 0.00 -0.02 -0.01 0.01 11 1 -0.41 -0.04 0.55 0.10 -0.04 -0.10 0.01 0.00 -0.01 12 8 0.04 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.00 13 1 -0.03 0.02 0.11 -0.04 0.00 0.47 -0.04 -0.01 0.50 14 1 -0.02 0.00 -0.06 -0.01 0.01 0.11 0.04 -0.01 -0.31 15 1 0.03 -0.02 -0.17 0.06 -0.01 -0.57 0.04 -0.02 -0.24 16 1 -0.00 -0.01 -0.09 0.01 -0.01 -0.12 -0.06 0.02 0.58 17 1 -0.19 -0.03 0.13 0.04 0.02 -0.03 0.02 0.00 -0.02 18 8 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.08 -0.02 0.11 0.00 -0.03 -0.02 0.00 -0.01 -0.01 20 1 0.07 -0.08 -0.05 0.02 0.02 0.01 0.03 0.02 -0.00 25 26 27 A A A Frequencies -- 1007.7150 1018.9401 1043.4574 Red. masses -- 1.3157 5.4532 1.8450 Frc consts -- 0.7872 3.3358 1.1836 IR Inten -- 9.4622 121.9060 270.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 -0.01 0.01 -0.01 0.00 -0.00 2 6 -0.01 0.00 0.09 0.36 -0.03 0.04 0.03 0.02 0.00 3 6 0.01 -0.01 -0.10 -0.01 0.01 -0.01 0.01 -0.03 0.00 4 6 -0.01 0.00 0.07 -0.20 -0.30 -0.01 -0.03 -0.03 0.01 5 6 0.01 -0.00 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.04 6 6 -0.01 -0.00 0.02 -0.15 0.33 -0.05 -0.00 0.00 0.01 7 1 0.00 -0.02 -0.17 -0.07 0.39 0.06 0.06 0.02 -0.05 8 6 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.05 -0.01 0.07 9 6 0.00 0.01 0.00 0.03 0.03 0.01 -0.06 -0.14 -0.10 10 1 0.02 -0.02 -0.02 -0.04 -0.10 0.04 -0.14 0.38 0.20 11 1 -0.03 0.02 0.02 -0.07 0.11 -0.03 0.58 -0.52 -0.12 12 8 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.06 0.12 0.02 13 1 0.03 0.00 -0.44 -0.16 -0.35 -0.05 -0.08 -0.00 -0.05 14 1 -0.08 0.02 0.59 -0.01 -0.00 0.02 0.05 -0.01 0.01 15 1 0.07 -0.02 -0.51 0.37 -0.02 0.06 0.04 0.08 0.00 16 1 -0.05 0.02 0.36 -0.01 0.01 -0.06 -0.06 0.04 0.00 17 1 -0.02 -0.01 0.02 0.16 -0.02 -0.13 -0.11 0.09 0.08 18 8 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 19 1 -0.00 0.02 0.01 0.00 -0.06 -0.05 -0.02 -0.02 0.02 20 1 -0.03 -0.02 0.00 0.17 0.13 -0.06 -0.09 -0.09 0.14 28 29 30 A A A Frequencies -- 1045.8834 1075.4640 1105.2559 Red. masses -- 2.2073 1.2016 1.5727 Frc consts -- 1.4226 0.8188 1.1319 IR Inten -- 111.7203 3665.8724 19.0808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.19 0.00 0.02 0.04 0.00 -0.06 -0.06 -0.01 2 6 -0.12 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.09 -0.00 3 6 -0.01 0.20 -0.01 0.02 -0.04 -0.00 0.06 -0.06 0.01 4 6 0.04 -0.08 0.02 0.01 0.03 0.01 -0.10 -0.03 -0.02 5 6 0.03 -0.01 -0.00 -0.07 0.00 -0.02 -0.01 0.05 0.00 6 6 0.05 0.07 0.01 0.01 -0.02 0.00 0.10 -0.05 0.02 7 1 0.36 0.22 0.00 0.08 0.01 0.00 0.47 0.11 0.03 8 6 0.00 -0.01 0.02 0.00 0.00 0.06 -0.00 0.02 0.00 9 6 -0.02 0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 0.01 10 1 -0.09 0.08 0.09 -0.23 0.01 0.22 0.04 -0.10 -0.04 11 1 0.07 -0.04 -0.03 0.11 -0.02 -0.11 -0.09 0.04 0.06 12 8 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 -0.01 -0.03 -0.01 13 1 0.33 -0.29 -0.01 0.08 -0.02 -0.06 -0.43 0.20 -0.04 14 1 0.30 0.36 0.06 -0.03 -0.06 0.02 0.30 0.05 0.03 15 1 -0.14 -0.00 -0.02 -0.02 -0.01 -0.01 0.04 0.55 -0.02 16 1 0.24 -0.40 0.06 -0.01 0.07 -0.00 -0.23 0.06 -0.02 17 1 0.09 0.01 -0.09 0.47 -0.01 -0.43 0.01 -0.04 0.01 18 8 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 19 1 0.01 -0.04 -0.04 0.02 -0.18 -0.14 0.00 0.02 0.01 20 1 0.09 0.07 -0.01 0.48 0.35 -0.14 0.03 0.01 -0.06 31 32 33 A A A Frequencies -- 1129.5884 1185.6058 1204.6567 Red. masses -- 2.7823 1.1351 1.1489 Frc consts -- 2.0917 0.9401 0.9823 IR Inten -- 134.9443 0.7240 32.2948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.01 0.04 -0.03 0.01 -0.05 0.03 -0.01 2 6 0.06 -0.00 0.01 0.01 0.07 -0.00 -0.00 -0.00 -0.00 3 6 -0.07 0.07 -0.01 -0.05 -0.02 -0.01 -0.05 -0.02 -0.01 4 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.04 -0.03 0.01 5 6 0.29 -0.04 0.03 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.02 -0.01 0.00 -0.01 -0.01 -0.00 0.06 0.02 0.01 7 1 -0.23 -0.14 -0.03 -0.14 -0.07 -0.01 0.45 0.20 0.03 8 6 0.10 -0.06 0.03 0.00 -0.00 0.00 0.01 -0.01 -0.00 9 6 -0.12 0.08 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 10 1 -0.18 0.43 0.17 -0.00 0.01 0.00 0.00 0.01 -0.01 11 1 0.13 0.04 -0.18 0.01 -0.00 -0.01 -0.02 0.00 0.03 12 8 -0.07 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.37 0.30 -0.03 0.16 -0.12 0.02 0.39 -0.27 0.05 14 1 -0.24 -0.01 -0.04 -0.47 -0.22 -0.05 -0.41 -0.19 -0.04 15 1 0.06 0.02 0.01 0.06 0.68 -0.02 -0.01 -0.03 0.00 16 1 -0.30 0.08 -0.04 0.36 -0.26 0.05 -0.44 0.30 -0.07 17 1 0.12 0.08 -0.17 -0.00 0.01 -0.01 -0.06 0.01 0.06 18 8 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.03 -0.06 -0.07 0.00 -0.00 -0.00 -0.00 0.02 0.02 20 1 0.05 0.10 0.09 0.00 0.00 0.01 -0.07 -0.04 0.02 34 35 36 A A A Frequencies -- 1320.9493 1340.7871 1354.2102 Red. masses -- 2.6276 2.0996 1.5712 Frc consts -- 2.7014 2.2239 1.6977 IR Inten -- 27.2407 9.3943 3.4373 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.01 0.10 -0.05 0.01 0.04 -0.01 0.01 2 6 0.01 0.08 -0.00 0.01 0.08 -0.00 0.01 0.11 -0.00 3 6 -0.11 -0.04 -0.01 -0.07 -0.07 -0.01 -0.04 0.00 -0.01 4 6 0.08 -0.09 0.01 0.04 -0.03 0.01 0.12 -0.05 0.02 5 6 0.12 0.22 0.01 -0.08 0.14 -0.01 0.01 -0.05 0.00 6 6 -0.05 -0.05 -0.00 -0.09 -0.05 -0.01 -0.12 -0.02 -0.01 7 1 -0.37 -0.20 -0.04 0.06 0.02 0.01 0.51 0.27 0.05 8 6 -0.10 0.11 0.02 0.14 -0.09 -0.00 -0.02 0.01 -0.00 9 6 0.04 -0.04 0.01 -0.03 0.03 -0.02 -0.00 0.00 0.00 10 1 0.02 -0.21 -0.03 0.02 0.23 0.00 -0.01 -0.06 -0.00 11 1 0.15 -0.09 -0.03 -0.15 0.08 0.05 0.03 -0.02 0.01 12 8 -0.03 -0.03 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 13 1 0.15 -0.14 0.03 0.09 -0.07 0.01 -0.45 0.36 -0.05 14 1 0.18 0.10 0.02 0.28 0.10 0.03 -0.27 -0.10 -0.03 15 1 -0.01 -0.11 0.00 -0.00 -0.06 0.00 -0.03 -0.33 0.01 16 1 -0.35 0.18 -0.06 -0.08 0.08 -0.02 0.20 -0.12 0.03 17 1 0.08 -0.37 0.14 -0.12 0.53 -0.21 0.03 -0.09 0.03 18 8 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 19 1 -0.02 0.07 0.07 0.02 -0.13 -0.10 -0.00 0.02 0.02 20 1 0.18 0.00 -0.36 -0.17 0.04 0.54 0.02 -0.02 -0.10 37 38 39 A A A Frequencies -- 1381.7797 1449.4354 1476.8672 Red. masses -- 1.3268 1.5893 1.9629 Frc consts -- 1.4926 1.9672 2.5225 IR Inten -- 28.8698 166.3465 21.2860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.03 0.02 -0.01 0.13 -0.01 0.02 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.10 0.00 3 6 -0.00 0.02 -0.00 0.04 -0.00 0.00 -0.13 -0.00 -0.02 4 6 0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.06 0.06 0.01 5 6 0.06 -0.01 0.01 -0.03 0.02 -0.01 -0.01 -0.13 0.01 6 6 0.02 0.01 0.00 0.00 -0.02 0.00 -0.07 0.06 -0.01 7 1 -0.07 -0.03 -0.00 0.02 -0.02 0.02 0.08 0.14 0.01 8 6 -0.13 0.02 -0.03 0.13 0.09 0.04 0.01 -0.05 -0.02 9 6 0.03 0.02 -0.02 -0.06 0.05 -0.02 -0.03 0.06 0.00 10 1 0.08 -0.43 -0.22 0.00 -0.24 -0.17 -0.06 -0.20 -0.07 11 1 0.10 -0.20 0.29 0.33 -0.28 0.17 0.17 -0.12 0.10 12 8 0.03 -0.00 0.02 -0.06 -0.06 -0.03 0.01 0.03 0.00 13 1 -0.07 0.05 -0.01 0.04 -0.05 0.00 -0.00 0.12 0.00 14 1 -0.09 -0.02 -0.01 -0.04 -0.04 -0.00 0.37 0.25 0.04 15 1 -0.01 -0.01 0.00 -0.00 -0.12 0.00 0.06 0.56 -0.01 16 1 -0.06 0.02 -0.01 0.14 -0.10 0.02 -0.27 0.28 -0.05 17 1 -0.08 0.34 -0.37 0.13 -0.24 0.40 0.15 -0.20 0.14 18 8 -0.01 0.00 0.01 -0.01 0.02 -0.04 -0.01 0.01 -0.01 19 1 0.01 -0.20 -0.14 -0.12 -0.13 0.13 -0.04 -0.01 0.06 20 1 0.14 0.05 0.47 0.31 -0.18 0.42 0.09 -0.07 0.03 40 41 42 A A A Frequencies -- 1510.5032 1526.3446 1554.6457 Red. masses -- 1.1938 1.9032 2.3427 Frc consts -- 1.6048 2.6124 3.3360 IR Inten -- 10.0413 13.1270 239.1668 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.08 0.09 -0.01 0.02 0.04 0.00 2 6 -0.02 -0.02 -0.00 0.09 0.01 0.01 -0.01 -0.11 0.00 3 6 0.01 0.03 0.00 -0.10 -0.09 -0.01 -0.01 0.04 -0.00 4 6 0.03 -0.02 0.00 -0.06 0.09 -0.01 0.04 -0.02 0.01 5 6 -0.02 -0.02 -0.01 0.12 -0.01 0.01 -0.02 -0.02 -0.01 6 6 0.01 0.03 0.00 -0.07 -0.08 -0.00 -0.05 -0.01 -0.01 7 1 -0.05 0.00 -0.02 0.38 0.12 0.03 0.09 0.06 0.00 8 6 -0.02 0.06 0.02 -0.04 0.01 -0.00 0.09 0.24 0.07 9 6 0.02 -0.07 -0.01 -0.00 -0.01 0.01 0.01 -0.06 -0.01 10 1 0.22 0.40 -0.02 0.06 0.06 -0.03 -0.07 -0.04 0.08 11 1 -0.30 0.23 -0.17 -0.06 0.05 -0.04 0.16 -0.13 -0.05 12 8 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.04 -0.12 -0.02 13 1 -0.10 0.07 -0.02 0.35 -0.19 0.05 -0.06 0.07 -0.02 14 1 -0.06 -0.00 -0.01 0.39 0.13 0.04 0.02 0.07 -0.00 15 1 -0.02 0.08 -0.01 0.10 -0.05 0.01 0.02 0.24 -0.01 16 1 -0.11 0.08 -0.02 0.36 -0.21 0.05 -0.00 0.07 -0.00 17 1 -0.14 -0.17 -0.07 -0.19 -0.07 -0.20 -0.56 0.40 -0.27 18 8 -0.01 0.03 -0.00 -0.00 0.02 0.01 0.02 -0.02 0.03 19 1 -0.07 -0.24 -0.02 -0.00 -0.11 -0.07 0.10 0.05 -0.14 20 1 0.46 -0.40 0.27 0.22 -0.26 -0.06 -0.22 0.07 -0.33 43 44 45 A A A Frequencies -- 1572.6978 1624.4704 1638.7355 Red. masses -- 1.3770 5.3317 5.2003 Frc consts -- 2.0066 8.2896 8.2281 IR Inten -- 207.2294 31.9442 7.9423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 0.04 -0.20 0.01 -0.26 0.08 -0.04 2 6 0.02 -0.05 0.00 0.03 0.33 -0.01 0.14 -0.01 0.02 3 6 -0.04 0.00 -0.01 -0.07 -0.18 -0.00 -0.27 -0.05 -0.03 4 6 0.03 0.00 0.00 -0.08 0.18 -0.01 0.27 -0.09 0.04 5 6 0.04 -0.01 0.01 -0.03 -0.30 -0.00 -0.20 0.01 -0.02 6 6 -0.02 -0.02 -0.00 0.11 0.17 0.01 0.29 0.06 0.03 7 1 0.10 0.03 0.00 -0.30 -0.01 -0.04 -0.33 -0.24 -0.02 8 6 -0.06 0.08 0.01 0.01 0.16 0.04 0.03 -0.02 -0.00 9 6 0.05 -0.08 -0.03 0.02 -0.05 -0.01 -0.01 0.01 0.00 10 1 0.09 0.19 0.05 -0.00 0.05 0.05 -0.03 -0.03 0.01 11 1 -0.23 0.09 -0.02 0.01 -0.04 -0.04 0.05 -0.01 -0.01 12 8 -0.01 -0.03 -0.02 -0.01 -0.06 -0.02 0.01 0.01 0.01 13 1 0.01 0.02 -0.00 0.27 -0.05 0.03 -0.26 0.29 -0.04 14 1 0.08 0.06 0.01 0.22 -0.06 0.03 0.27 0.22 0.03 15 1 0.04 0.09 0.00 -0.05 -0.48 0.01 0.15 -0.02 0.02 16 1 0.08 -0.03 0.01 -0.25 -0.01 -0.03 0.22 -0.26 0.04 17 1 0.42 0.12 0.37 -0.09 0.15 0.07 -0.10 -0.01 -0.06 18 8 -0.00 -0.03 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.01 19 1 -0.04 0.10 0.12 0.02 0.05 0.00 0.01 -0.01 -0.02 20 1 -0.19 0.50 0.42 -0.11 0.19 0.03 0.01 -0.10 -0.08 46 47 48 A A A Frequencies -- 1869.2889 3094.2916 3163.7462 Red. masses -- 1.0310 1.0628 1.0860 Frc consts -- 2.1225 5.9956 6.4045 IR Inten -- 28.9698 1.3430 0.0376 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 0.02 0.03 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.01 -0.01 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 7 1 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.06 0.14 -0.02 8 6 -0.03 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.01 0.01 0.01 -0.04 0.05 -0.04 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.62 -0.23 0.64 -0.01 0.00 -0.01 11 1 0.02 0.02 -0.04 -0.19 -0.29 -0.17 -0.01 -0.02 -0.01 12 8 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.08 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.43 -0.04 15 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.69 -0.06 0.09 16 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.28 -0.40 -0.01 17 1 0.31 0.71 0.33 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 8 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.04 -0.02 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.21 -0.39 -0.29 -0.00 0.00 -0.01 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 3174.5706 3183.7705 3190.9274 Red. masses -- 1.0893 1.0937 1.1003 Frc consts -- 6.4679 6.5319 6.6009 IR Inten -- 9.8232 16.8778 0.8926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.00 -0.01 -0.02 -0.00 0.02 0.03 0.00 2 6 -0.00 0.00 -0.00 -0.06 0.00 -0.01 0.02 -0.00 0.00 3 6 0.02 -0.05 0.01 -0.02 0.04 -0.00 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.02 -0.00 -0.01 0.03 -0.00 -0.02 0.04 -0.00 7 1 0.12 -0.27 0.03 0.18 -0.40 0.05 0.20 -0.44 0.05 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.04 -0.04 10 1 0.02 -0.01 0.03 0.06 -0.03 0.06 0.17 -0.08 0.19 11 1 0.03 0.06 0.03 0.09 0.15 0.08 0.30 0.50 0.26 12 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.12 -0.01 0.10 0.15 0.01 -0.05 -0.07 -0.00 14 1 -0.27 0.60 -0.06 0.20 -0.45 0.04 -0.05 0.11 -0.01 15 1 0.06 -0.01 0.01 0.64 -0.05 0.08 -0.27 0.02 -0.03 16 1 0.38 0.54 0.02 0.14 0.20 0.01 -0.25 -0.35 -0.01 17 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 3198.8962 3204.8543 3840.1937 Red. masses -- 1.0968 1.0928 1.0660 Frc consts -- 6.6129 6.6132 9.2619 IR Inten -- 12.7505 3.3743 63.7770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.01 -0.00 -0.05 -0.07 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.02 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.28 0.61 -0.07 0.02 -0.05 0.01 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.04 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.16 -0.07 0.17 -0.00 0.00 -0.01 0.00 -0.00 0.00 11 1 0.30 0.49 0.26 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.05 0.07 0.00 0.55 0.78 0.04 -0.00 0.00 -0.00 14 1 0.01 -0.03 0.00 -0.11 0.23 -0.02 0.00 -0.00 0.00 15 1 0.09 -0.01 0.01 -0.08 0.01 -0.01 0.00 -0.00 -0.00 16 1 0.15 0.21 0.01 -0.03 -0.05 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.01 -0.03 19 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.87 -0.24 0.42 20 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 138.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 547.217619 2499.835528 2911.638596 X 0.999940 -0.010752 0.001885 Y 0.010762 0.999926 -0.005609 Z -0.001824 0.005629 0.999982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15828 0.03465 0.02975 Rotational constants (GHZ): 3.29803 0.72194 0.61984 1 imaginary frequencies ignored. Zero-point vibrational energy 410012.2 (Joules/Mol) 97.99527 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.76 105.14 229.49 308.52 492.09 (Kelvin) 584.36 597.90 680.24 742.93 773.21 792.59 825.03 912.69 922.86 1007.59 1029.26 1067.24 1111.08 1199.41 1236.52 1284.43 1374.37 1425.95 1449.88 1466.03 1501.30 1504.79 1547.35 1590.22 1625.23 1705.82 1733.23 1900.55 1929.09 1948.41 1988.07 2085.41 2124.88 2173.28 2196.07 2236.79 2262.76 2337.25 2357.77 2689.49 4452.00 4551.93 4567.50 4580.74 4591.03 4602.50 4611.07 5525.18 Zero-point correction= 0.156165 (Hartree/Particle) Thermal correction to Energy= 0.165015 Thermal correction to Enthalpy= 0.165959 Thermal correction to Gibbs Free Energy= 0.121845 Sum of electronic and zero-point Energies= -461.259078 Sum of electronic and thermal Energies= -461.250228 Sum of electronic and thermal Enthalpies= -461.249284 Sum of electronic and thermal Free Energies= -461.293399 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.549 35.163 92.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.680 Rotational 0.889 2.981 29.767 Vibrational 101.771 29.202 22.401 Vibration 1 0.597 1.973 4.425 Vibration 2 0.599 1.967 4.069 Vibration 3 0.621 1.892 2.556 Vibration 4 0.644 1.819 2.006 Vibration 5 0.721 1.591 1.203 Vibration 6 0.771 1.457 0.940 Vibration 7 0.779 1.436 0.907 Vibration 8 0.830 1.310 0.730 Vibration 9 0.871 1.214 0.618 Vibration 10 0.892 1.167 0.571 Vibration 11 0.906 1.138 0.542 Vibration 12 0.930 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.902427D-56 -56.044588 -129.047432 Total V=0 0.611570D+16 15.786446 36.349635 Vib (Bot) 0.198093D-69 -69.703132 -160.497392 Vib (Bot) 1 0.338499D+01 0.529558 1.219352 Vib (Bot) 2 0.282106D+01 0.450412 1.037111 Vib (Bot) 3 0.126767D+01 0.103005 0.237179 Vib (Bot) 4 0.924581D+00 -0.034055 -0.078414 Vib (Bot) 5 0.542210D+00 -0.265833 -0.612102 Vib (Bot) 6 0.436858D+00 -0.359659 -0.828146 Vib (Bot) 7 0.423964D+00 -0.372671 -0.858107 Vib (Bot) 8 0.355920D+00 -0.448648 -1.033050 Vib (Bot) 9 0.313642D+00 -0.503566 -1.159503 Vib (Bot) 10 0.295534D+00 -0.529393 -1.218972 Vib (Bot) 11 0.284639D+00 -0.545706 -1.256534 Vib (Bot) 12 0.267489D+00 -0.572694 -1.318676 Vib (V=0) 0.134246D+03 2.127902 4.899675 Vib (V=0) 1 0.392172D+01 0.593477 1.366531 Vib (V=0) 2 0.336502D+01 0.526988 1.213435 Vib (V=0) 3 0.186271D+01 0.270145 0.622033 Vib (V=0) 4 0.155112D+01 0.190645 0.438976 Vib (V=0) 5 0.123756D+01 0.092566 0.213140 Vib (V=0) 6 0.116396D+01 0.065939 0.151830 Vib (V=0) 7 0.115555D+01 0.062789 0.144576 Vib (V=0) 8 0.111374D+01 0.046784 0.107725 Vib (V=0) 9 0.109023D+01 0.037518 0.086389 Vib (V=0) 10 0.108081D+01 0.033749 0.077711 Vib (V=0) 11 0.107534D+01 0.031547 0.072639 Vib (V=0) 12 0.106705D+01 0.028186 0.064902 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637667D+08 7.804594 17.970741 Rotational 0.714414D+06 5.853950 13.479218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000185 -0.000000914 -0.000000089 2 6 -0.000000069 -0.000000534 -0.000000057 3 6 -0.000000051 0.000000124 -0.000000138 4 6 -0.000000133 0.000000356 -0.000000038 5 6 0.000000075 -0.000000105 -0.000000007 6 6 -0.000000138 -0.000000695 -0.000000143 7 1 -0.000000137 -0.000001019 -0.000000203 8 6 -0.000000262 0.000000361 -0.000000543 9 6 -0.000000190 -0.000000130 0.000000695 10 1 -0.000000145 -0.000000046 -0.000000098 11 1 0.000000159 -0.000000625 0.000000159 12 8 -0.000000076 0.000002752 -0.000000653 13 1 -0.000000107 0.000000866 -0.000000048 14 1 -0.000000117 0.000000458 -0.000000161 15 1 -0.000000174 -0.000000693 -0.000000176 16 1 -0.000000230 -0.000001417 -0.000000216 17 1 -0.000000647 -0.000001226 0.000002332 18 8 0.000001880 0.000001343 -0.000000673 19 1 0.000000304 0.000001049 0.000000157 20 1 0.000000240 0.000000095 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002752 RMS 0.000000714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000824 RMS 0.000000202 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07548 0.00303 0.00441 0.00485 0.00800 Eigenvalues --- 0.01550 0.01705 0.01746 0.01880 0.02154 Eigenvalues --- 0.02329 0.02449 0.02494 0.02672 0.02813 Eigenvalues --- 0.02819 0.02887 0.03550 0.03731 0.03869 Eigenvalues --- 0.07069 0.07483 0.08087 0.08548 0.10916 Eigenvalues --- 0.11402 0.11744 0.12416 0.12674 0.14943 Eigenvalues --- 0.18565 0.19545 0.19676 0.19822 0.21054 Eigenvalues --- 0.21757 0.26700 0.29184 0.31480 0.34243 Eigenvalues --- 0.35445 0.35514 0.35744 0.35798 0.36279 Eigenvalues --- 0.36556 0.38070 0.41254 0.41515 0.45489 Eigenvalues --- 0.45942 0.50414 0.52971 0.53544 Eigenvectors required to have negative eigenvalues: R21 R17 R19 R18 D32 1 -0.55100 0.49081 0.44591 -0.42225 0.11701 D29 A26 R13 R14 A22 1 0.11347 -0.10557 -0.10538 0.10061 0.06115 Angle between quadratic step and forces= 59.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 0.00000 0.00000 0.00000 0.00000 2.63007 R2 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R3 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R4 2.63215 -0.00000 0.00000 -0.00000 -0.00000 2.63215 R5 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R6 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R7 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R8 2.64685 -0.00000 0.00000 -0.00000 -0.00000 2.64685 R9 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R10 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R11 2.79657 -0.00000 0.00000 0.00000 0.00000 2.79657 R12 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 R13 2.68039 -0.00000 0.00000 -0.00000 -0.00000 2.68039 R14 2.43733 0.00000 0.00000 0.00000 0.00000 2.43734 R15 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R16 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 R17 2.70591 0.00000 0.00000 0.00001 0.00001 2.70592 R18 2.26747 0.00000 0.00000 0.00001 0.00001 2.26748 R19 2.33665 0.00000 0.00000 -0.00001 -0.00001 2.33664 R20 1.82205 0.00000 0.00000 0.00000 0.00000 1.82205 R21 2.34150 0.00000 0.00000 -0.00001 -0.00001 2.34150 A1 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A2 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A5 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A6 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A7 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A8 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A9 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A10 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A11 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A12 2.07139 0.00000 0.00000 -0.00000 -0.00000 2.07139 A13 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A14 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A15 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A16 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A17 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A18 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A19 2.16362 -0.00000 0.00000 -0.00000 -0.00000 2.16362 A20 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A21 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905 A22 2.00543 -0.00000 0.00000 -0.00000 -0.00000 2.00543 A23 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 A24 1.62950 0.00000 0.00000 0.00001 0.00001 1.62951 A25 1.98107 0.00000 0.00000 -0.00000 -0.00000 1.98107 A26 1.56344 -0.00000 0.00000 -0.00001 -0.00001 1.56344 A27 2.14835 -0.00000 0.00000 0.00000 0.00000 2.14835 A28 1.81946 -0.00000 0.00000 -0.00000 -0.00000 1.81946 A29 2.72547 0.00000 0.00000 0.00002 0.00002 2.72550 A30 1.94931 0.00000 0.00000 -0.00001 -0.00001 1.94929 A31 1.42876 -0.00000 0.00000 0.00000 0.00000 1.42876 A32 1.87097 0.00000 0.00000 -0.00001 -0.00001 1.87096 A33 2.59257 -0.00000 0.00000 0.00000 0.00000 2.59257 D1 0.00450 0.00000 0.00000 0.00000 0.00000 0.00450 D2 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D3 -3.12997 -0.00000 0.00000 0.00000 0.00000 -3.12997 D4 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D5 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D6 -3.11790 -0.00000 0.00000 -0.00000 -0.00000 -3.11790 D7 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D8 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01659 D9 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D10 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D11 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D12 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D13 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D14 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D15 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D16 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D17 0.01038 -0.00000 0.00000 0.00000 0.00000 0.01038 D18 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D19 -3.13586 -0.00000 0.00000 0.00000 0.00000 -3.13586 D20 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01233 D21 -0.00837 0.00000 0.00000 -0.00000 -0.00000 -0.00837 D22 3.11051 0.00000 0.00000 -0.00000 -0.00000 3.11051 D23 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D24 -0.01262 -0.00000 0.00000 -0.00000 -0.00000 -0.01262 D25 2.76622 -0.00000 0.00000 0.00000 0.00000 2.76622 D26 -0.26253 0.00000 0.00000 0.00000 0.00000 -0.26253 D27 -0.39390 -0.00000 0.00000 0.00000 0.00000 -0.39390 D28 2.86053 0.00000 0.00000 0.00000 0.00000 2.86053 D29 2.35323 -0.00000 0.00000 -0.00000 -0.00000 2.35323 D30 -0.05991 0.00000 0.00000 -0.00000 -0.00000 -0.05991 D31 -2.34000 0.00000 0.00000 -0.00001 -0.00001 -2.34000 D32 -0.90387 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D33 2.96617 0.00000 0.00000 -0.00000 -0.00000 2.96617 D34 0.68609 -0.00000 0.00000 -0.00001 -0.00001 0.68608 D35 2.54747 -0.00000 0.00000 -0.00002 -0.00002 2.54744 D36 -0.48702 -0.00000 0.00000 -0.00003 -0.00003 -0.48704 D37 -0.71360 0.00000 0.00000 0.00001 0.00001 -0.71359 D38 1.29218 0.00000 0.00000 0.00001 0.00001 1.29218 D39 -2.92944 0.00000 0.00000 0.00000 0.00000 -2.92944 D40 -0.35483 0.00000 0.00000 0.00014 0.00014 -0.35469 D41 2.34317 -0.00000 0.00000 -0.00013 -0.00013 2.34303 D42 0.50461 -0.00000 0.00000 -0.00013 -0.00013 0.50448 D43 0.27216 0.00000 0.00000 0.00002 0.00002 0.27219 D44 -1.65248 0.00000 0.00000 0.00004 0.00004 -1.65244 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.219962D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.387 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4799 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0821 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4184 -DE/DX = 0.0 ! ! R14 R(8,12) 1.2898 -DE/DX = 0.0 ! ! R15 R(9,10) 1.089 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0821 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4319 -DE/DX = 0.0 ! ! R18 R(12,17) 1.1999 -DE/DX = 0.0 ! ! R19 R(17,18) 1.2365 -DE/DX = 0.0 ! ! R20 R(18,19) 0.9642 -DE/DX = 0.0 ! ! R21 R(18,20) 1.2391 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0255 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0991 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8742 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9835 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.9845 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.0315 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0718 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.034 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8941 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.412 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.9056 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.6818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.0585 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.4341 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.4991 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.446 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7409 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.8003 -DE/DX = 0.0 ! ! A19 A(5,8,9) 123.9665 -DE/DX = 0.0 ! ! A20 A(5,8,12) 116.6029 -DE/DX = 0.0 ! ! A21 A(9,8,12) 119.1208 -DE/DX = 0.0 ! ! A22 A(8,9,10) 114.9029 -DE/DX = 0.0 ! ! A23 A(8,9,11) 118.0874 -DE/DX = 0.0 ! ! A24 A(8,9,20) 93.3635 -DE/DX = 0.0 ! ! A25 A(10,9,11) 113.5072 -DE/DX = 0.0 ! ! A26 A(10,9,20) 89.5787 -DE/DX = 0.0 ! ! A27 A(11,9,20) 123.0914 -DE/DX = 0.0 ! ! A28 A(8,12,17) 104.2476 -DE/DX = 0.0 ! ! A29 A(12,17,18) 156.1581 -DE/DX = 0.0 ! ! A30 A(17,18,19) 111.687 -DE/DX = 0.0 ! ! A31 A(17,18,20) 81.8619 -DE/DX = 0.0 ! ! A32 A(19,18,20) 107.1987 -DE/DX = 0.0 ! ! A33 A(9,20,18) 148.5432 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2579 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.9949 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.3343 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.4128 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0568 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -178.6425 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.6499 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.9506 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1426 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9527 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8896 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.2057 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2877 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.9845 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.6171 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.1107 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.5949 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.5595 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -179.6713 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) -0.7068 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4794 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 178.2191 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.4217 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -0.7232 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 158.4927 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) -15.042 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -22.5689 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 163.8965 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 134.8301 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) -3.4328 -DE/DX = 0.0 ! ! D31 D(5,8,9,20) -134.0718 -DE/DX = 0.0 ! ! D32 D(12,8,9,10) -51.7879 -DE/DX = 0.0 ! ! D33 D(12,8,9,11) 169.9492 -DE/DX = 0.0 ! ! D34 D(12,8,9,20) 39.3101 -DE/DX = 0.0 ! ! D35 D(5,8,12,17) 145.9592 -DE/DX = 0.0 ! ! D36 D(9,8,12,17) -27.9041 -DE/DX = 0.0 ! ! D37 D(8,9,20,18) -40.886 -DE/DX = 0.0 ! ! D38 D(10,9,20,18) 74.0362 -DE/DX = 0.0 ! ! D39 D(11,9,20,18) -167.8447 -DE/DX = 0.0 ! ! D40 D(8,12,17,18) -20.3301 -DE/DX = 0.0 ! ! D41 D(12,17,18,19) 134.2537 -DE/DX = 0.0 ! ! D42 D(12,17,18,20) 28.9118 -DE/DX = 0.0 ! ! D43 D(17,18,20,9) 15.5937 -DE/DX = 0.0 ! ! D44 D(19,18,20,9) -94.6801 -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 0.803449D+00 0.204216D+01 0.681192D+01 x -0.655162D+00 -0.166526D+01 -0.555469D+01 y 0.311703D+00 0.792271D+00 0.264273D+01 z -0.345158D+00 -0.877304D+00 -0.292637D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116903D+03 0.173232D+02 0.192746D+02 aniso 0.893786D+02 0.132445D+02 0.147365D+02 xx 0.153830D+03 0.227953D+02 0.253632D+02 yx -0.165658D+02 -0.245479D+01 -0.273133D+01 yy 0.713848D+02 0.105781D+02 0.117698D+02 zx -0.239633D+02 -0.355100D+01 -0.395102D+01 zy 0.771456D+01 0.114318D+01 0.127196D+01 zz 0.125493D+03 0.185961D+02 0.206910D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00993098 -0.33678455 0.10647591 6 -2.16513688 -1.28136476 -1.06831031 6 -2.05147173 -2.09204018 -3.56992863 6 0.20632898 -1.95390999 -4.89400581 6 2.38240719 -0.99071152 -3.73522807 6 2.25080587 -0.19286436 -1.21739414 1 3.93096256 0.50403987 -0.28300398 6 4.77413982 -0.87921363 -5.18022422 6 6.81692865 0.74605519 -4.57192683 1 8.67329962 -0.14114346 -4.61708660 1 6.57624842 2.05544699 -3.01975003 8 4.86992381 -2.18676263 -7.23491199 1 0.32356304 -2.57670158 -6.83730090 1 -3.72784248 -2.82893709 -4.48547101 1 -3.92902848 -1.39298835 -0.03388944 1 -0.08942210 0.27571459 2.05822470 1 6.17027115 -0.95158915 -8.62230412 8 7.22239588 0.98090314 -9.40871235 1 8.96614943 0.67139904 -9.83694182 1 7.15645108 1.54083813 -7.13610294 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.803449D+00 0.204216D+01 0.681192D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.803449D+00 0.204216D+01 0.681192D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116903D+03 0.173232D+02 0.192746D+02 aniso 0.893786D+02 0.132445D+02 0.147365D+02 xx 0.145148D+03 0.215088D+02 0.239317D+02 yx 0.217124D+02 0.321745D+01 0.357989D+01 yy 0.782472D+02 0.115950D+02 0.129012D+02 zx -0.310550D+02 -0.460187D+01 -0.512027D+01 zy 0.517615D+01 0.767026D+00 0.853431D+00 zz 0.127312D+03 0.188658D+02 0.209910D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H10O2\BESSELMAN\15-De c-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C8H10O2 acetophenone enol-keto TS with concerted with w ater\\0,1\C,-0.009318484,0.1801518551,0.0492211048\C,-0.001794071,0.13 38183469,1.4402022751\C,1.2047843055,0.0173776086,2.1262825743\C,2.399 0212954,-0.0554609752,1.4246649282\C,2.4021322869,-0.0187848796,0.0244 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ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 51 minutes 50.0 seconds. Elapsed time: 0 days 0 hours 51 minutes 56.3 seconds. File lengths (MBytes): RWF= 193 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 15 00:32:12 2024.