Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225152/Gau-2191250.inp" -scrdir="/scratch/webmo-1704971/225152/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2191251. 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 15-Feb-2025 ****************************************** --------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) --------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C9H10O2 benzyl acetate (acetonitrile) ------------------------------------- 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 O 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 O 14 B14 13 A13 1 D12 0 C 14 B15 13 A14 1 D13 0 H 16 B16 14 A15 13 D14 0 H 16 B17 14 A16 13 D15 0 H 16 B18 14 A17 13 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51542 B2 1.3448 B3 1.34246 B4 1.34126 B5 1.34184 B6 1.34612 B7 1.1029 B8 1.10373 B9 1.10454 B10 1.10383 B11 1.10287 B12 1.41655 B13 1.36345 B14 1.2104 B15 1.51521 B16 1.11427 B17 1.11289 B18 1.11388 B19 1.11746 B20 1.11764 A1 121.29594 A2 120.95162 A3 120.12144 A4 119.54767 A5 118.34884 A6 119.84453 A7 120.21889 A8 120.246 A9 119.81566 A10 119.00685 A11 109.95887 A12 116.87732 A13 125.08468 A14 109.94287 A15 110.67247 A16 110.40854 A17 110.0377 A18 111.38274 A19 108.90364 D1 -179.85451 D2 -0.10685 D3 0.07967 D4 0.05471 D5 -179.76146 D6 -179.77387 D7 179.83331 D8 -179.71262 D9 -179.86166 D10 -115.616 D11 -177.00211 D12 -4.13118 D13 173.90585 D14 58.52785 D15 178.63089 D16 -62.09047 D17 5.13598 D18 124.76197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 estimate D2E/DX2 ! ! R2 R(1,13) 1.4166 estimate D2E/DX2 ! ! R3 R(1,20) 1.1175 estimate D2E/DX2 ! ! R4 R(1,21) 1.1176 estimate D2E/DX2 ! ! R5 R(2,3) 1.3448 estimate D2E/DX2 ! ! R6 R(2,7) 1.3461 estimate D2E/DX2 ! ! R7 R(3,4) 1.3425 estimate D2E/DX2 ! ! R8 R(3,12) 1.1029 estimate D2E/DX2 ! ! R9 R(4,5) 1.3413 estimate D2E/DX2 ! ! R10 R(4,11) 1.1038 estimate D2E/DX2 ! ! R11 R(5,6) 1.3418 estimate D2E/DX2 ! ! R12 R(5,10) 1.1045 estimate D2E/DX2 ! ! R13 R(6,7) 1.3424 estimate D2E/DX2 ! ! R14 R(6,9) 1.1037 estimate D2E/DX2 ! ! R15 R(7,8) 1.1029 estimate D2E/DX2 ! ! R16 R(13,14) 1.3635 estimate D2E/DX2 ! ! R17 R(14,15) 1.2104 estimate D2E/DX2 ! ! R18 R(14,16) 1.5152 estimate D2E/DX2 ! ! R19 R(16,17) 1.1143 estimate D2E/DX2 ! ! R20 R(16,18) 1.1129 estimate D2E/DX2 ! ! R21 R(16,19) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.9589 estimate D2E/DX2 ! ! A2 A(2,1,20) 111.3827 estimate D2E/DX2 ! ! A3 A(2,1,21) 108.9036 estimate D2E/DX2 ! ! A4 A(13,1,20) 108.849 estimate D2E/DX2 ! ! A5 A(13,1,21) 109.2046 estimate D2E/DX2 ! ! A6 A(20,1,21) 108.5034 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2959 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.3552 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.3488 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9516 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.0411 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.0068 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1214 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0626 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.8157 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5477 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.246 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2059 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.009 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.7715 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.2189 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0213 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.8445 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.1338 estimate D2E/DX2 ! ! A25 A(1,13,14) 116.8773 estimate D2E/DX2 ! ! A26 A(13,14,15) 125.0847 estimate D2E/DX2 ! ! A27 A(13,14,16) 109.9429 estimate D2E/DX2 ! ! A28 A(15,14,16) 124.9409 estimate D2E/DX2 ! ! A29 A(14,16,17) 110.6725 estimate D2E/DX2 ! ! A30 A(14,16,18) 110.4085 estimate D2E/DX2 ! ! A31 A(14,16,19) 110.0377 estimate D2E/DX2 ! ! A32 A(17,16,18) 108.4637 estimate D2E/DX2 ! ! A33 A(17,16,19) 109.0697 estimate D2E/DX2 ! ! A34 A(18,16,19) 108.1274 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -115.616 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 64.4766 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 5.136 estimate D2E/DX2 ! ! D4 D(20,1,2,7) -174.7714 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 124.762 estimate D2E/DX2 ! ! D6 D(21,1,2,7) -55.1454 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -177.0021 estimate D2E/DX2 ! ! D8 D(20,1,13,14) 60.7319 estimate D2E/DX2 ! ! D9 D(21,1,13,14) -57.5636 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.8545 estimate D2E/DX2 ! ! D11 D(1,2,3,12) -0.1022 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 0.0547 estimate D2E/DX2 ! ! D13 D(7,2,3,12) 179.807 estimate D2E/DX2 ! ! D14 D(1,2,7,6) 179.9333 estimate D2E/DX2 ! ! D15 D(1,2,7,8) 0.1486 estimate D2E/DX2 ! ! D16 D(3,2,7,6) 0.0232 estimate D2E/DX2 ! ! D17 D(3,2,7,8) -179.7615 estimate D2E/DX2 ! ! D18 D(2,3,4,5) -0.1069 estimate D2E/DX2 ! ! D19 D(2,3,4,11) 179.6849 estimate D2E/DX2 ! ! D20 D(12,3,4,5) -179.8617 estimate D2E/DX2 ! ! D21 D(12,3,4,11) -0.0699 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 0.0797 estimate D2E/DX2 ! ! D23 D(3,4,5,10) 179.8333 estimate D2E/DX2 ! ! D24 D(11,4,5,6) -179.7126 estimate D2E/DX2 ! ! D25 D(11,4,5,10) 0.041 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -0.0027 estimate D2E/DX2 ! ! D27 D(4,5,6,9) 179.7232 estimate D2E/DX2 ! ! D28 D(10,5,6,7) -179.7564 estimate D2E/DX2 ! ! D29 D(10,5,6,9) -0.0305 estimate D2E/DX2 ! ! D30 D(5,6,7,2) -0.0492 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 179.7369 estimate D2E/DX2 ! ! D32 D(9,6,7,2) -179.7739 estimate D2E/DX2 ! ! D33 D(9,6,7,8) 0.0123 estimate D2E/DX2 ! ! D34 D(1,13,14,15) -4.1312 estimate D2E/DX2 ! ! D35 D(1,13,14,16) 173.9058 estimate D2E/DX2 ! ! D36 D(13,14,16,17) 58.5278 estimate D2E/DX2 ! ! D37 D(13,14,16,18) 178.6309 estimate D2E/DX2 ! ! D38 D(13,14,16,19) -62.0905 estimate D2E/DX2 ! ! D39 D(15,14,16,17) -123.4317 estimate D2E/DX2 ! ! D40 D(15,14,16,18) -3.3286 estimate D2E/DX2 ! ! D41 D(15,14,16,19) 115.95 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 106 maximum allowed number of steps= 126. 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 1.515420 3 6 0 1.149129 0.000000 2.213990 4 6 0 1.141064 -0.002923 3.556421 5 6 0 -0.023104 -0.003741 4.222531 6 6 0 -1.177185 -0.003241 3.537966 7 6 0 -1.161579 -0.001877 2.195693 8 1 0 -2.118628 -0.005905 1.647578 9 1 0 -2.137308 -0.008539 4.082347 10 1 0 -0.032145 -0.008921 5.327019 11 1 0 2.093058 -0.008134 4.115099 12 1 0 2.116846 -0.001703 1.684994 13 8 0 -0.575646 1.200605 -0.483534 14 6 0 -0.704250 1.321712 -1.835494 15 8 0 -0.302224 0.518942 -2.647283 16 6 0 -1.467862 2.586765 -2.170737 17 1 0 -0.946541 3.481578 -1.759486 18 1 0 -1.555967 2.706113 -3.273700 19 1 0 -2.495691 2.536457 -1.744394 20 1 0 1.036360 -0.093149 -0.407421 21 1 0 -0.602871 -0.868647 -0.362089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515420 0.000000 3 C 2.494444 1.344804 0.000000 4 C 3.734992 2.338315 1.342458 0.000000 5 C 4.222595 2.707212 2.325593 1.341264 0.000000 6 C 3.728669 2.340185 2.676688 2.318322 1.341838 7 C 2.484016 1.346120 2.310781 2.674648 2.324693 8 H 2.683865 2.122754 3.316488 3.777470 3.319881 9 H 4.608006 3.340251 3.780411 3.320294 2.118852 10 H 5.327123 3.811745 3.329630 2.124023 1.104537 11 H 4.616817 3.337558 2.122566 1.103831 2.118892 12 H 2.705595 2.123628 1.102867 2.110543 3.319410 13 O 1.416554 2.401799 3.419494 4.551572 4.889049 14 C 2.368951 3.670356 4.645455 5.850861 6.238625 15 O 2.714544 4.205798 5.099775 6.390725 6.895321 16 C 3.682129 4.736425 5.724144 6.805389 7.047831 17 H 4.014114 4.872610 5.683461 6.690194 6.984604 18 H 4.523405 5.716621 6.689943 7.827094 8.117047 19 H 3.962953 4.825813 5.948708 6.911807 6.940495 20 H 1.117457 2.186329 2.625488 3.966250 4.750464 21 H 1.117635 2.154771 3.234228 4.375557 4.701375 6 7 8 9 10 6 C 0.000000 7 C 1.342364 0.000000 8 H 2.111845 1.102901 0.000000 9 H 1.103729 2.124043 2.434843 0.000000 10 H 2.124113 3.328794 4.229859 2.445592 0.000000 11 H 3.320782 3.778468 4.881288 4.230493 2.446475 12 H 3.779437 3.317963 4.235641 4.883152 4.228778 13 O 4.240702 2.994585 2.894495 4.974746 5.959939 14 C 5.554569 4.267494 3.986831 6.232501 7.316003 15 O 6.268615 4.946126 4.692613 6.995263 7.996316 16 C 6.275501 5.085331 4.661005 6.803295 8.063201 17 H 6.345089 5.274859 5.014420 6.908390 7.952248 18 H 7.340495 6.115801 5.647177 7.862489 9.146902 19 H 6.007649 4.873118 4.255732 6.368387 7.909038 20 H 4.524813 3.408147 3.766242 5.498849 5.833746 21 H 4.035987 2.757842 2.660940 4.779885 5.781937 11 12 13 14 15 11 H 0.000000 12 H 2.430231 0.000000 13 O 5.452565 3.660269 0.000000 14 C 6.708426 4.701472 1.363452 0.000000 15 O 7.193400 4.989148 2.285002 1.210400 0.000000 16 C 7.676288 5.866597 2.358844 1.515206 2.421095 17 H 7.478502 5.777718 2.639783 2.174741 3.159199 18 H 8.676225 6.738729 3.318526 2.170352 2.597689 19 H 7.865445 6.283188 2.657225 2.166372 3.113981 20 H 4.645108 2.356695 2.068369 2.659125 2.680195 21 H 5.296577 3.512690 2.072991 2.641756 2.690336 16 17 18 19 20 16 C 0.000000 17 H 1.114268 0.000000 18 H 1.112895 1.807095 0.000000 19 H 1.113882 1.814758 1.802954 0.000000 20 H 4.069687 4.305652 4.771958 4.601924 0.000000 21 H 3.994908 4.582061 4.707949 4.133796 1.813981 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558241 -0.686434 -0.513749 2 6 0 -0.882867 -0.304089 -0.242607 3 6 0 -1.731374 -1.158283 0.356464 4 6 0 -3.007456 -0.813414 0.590716 5 6 0 -3.454514 0.398281 0.228882 6 6 0 -2.618400 1.260630 -0.369280 7 6 0 -1.344089 0.908473 -0.601785 8 1 0 -0.670512 1.626920 -1.098291 9 1 0 -2.983590 2.257014 -0.672715 10 1 0 -4.504762 0.683170 0.418142 11 1 0 -3.692712 -1.528023 1.078774 12 1 0 -1.383884 -2.160139 0.659532 13 8 0 1.427932 0.144357 0.234614 14 6 0 2.766246 -0.037384 0.047834 15 8 0 3.261429 -0.894630 -0.648579 16 6 0 3.542096 1.022811 0.802747 17 1 0 3.304156 0.984489 1.890639 18 1 0 4.636667 0.866936 0.675655 19 1 0 3.288101 2.033758 0.410057 20 1 0 0.754925 -1.752423 -0.242287 21 1 0 0.769423 -0.553066 -1.603118 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2875707 0.5145612 0.4803005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.1501137074 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 1.71D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1298 80. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 8.40D-15 for 1703 1682. Error on total polarization charges = 0.01569 SCF Done: E(RB3LYP) = -499.584363009 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17995 -19.12957 -10.31804 -10.23903 -10.18800 Alpha occ. eigenvalues -- -10.17881 -10.16986 -10.16950 -10.16878 -10.16826 Alpha occ. eigenvalues -- -10.16764 -1.11899 -1.03934 -0.89482 -0.80022 Alpha occ. eigenvalues -- -0.76667 -0.75747 -0.69710 -0.62166 -0.60815 Alpha occ. eigenvalues -- -0.57794 -0.53519 -0.50659 -0.50468 -0.48524 Alpha occ. eigenvalues -- -0.47375 -0.44674 -0.43361 -0.42777 -0.42530 Alpha occ. eigenvalues -- -0.40604 -0.39762 -0.37965 -0.37779 -0.34816 Alpha occ. eigenvalues -- -0.34632 -0.31922 -0.29896 -0.27240 -0.26848 Alpha virt. eigenvalues -- -0.01963 -0.01533 -0.00872 0.00072 0.01167 Alpha virt. eigenvalues -- 0.02113 0.02738 0.03975 0.04391 0.04702 Alpha virt. eigenvalues -- 0.05030 0.06085 0.06531 0.07087 0.07246 Alpha virt. eigenvalues -- 0.08288 0.08623 0.09737 0.10218 0.11175 Alpha virt. eigenvalues -- 0.11495 0.11950 0.12557 0.13298 0.13617 Alpha virt. eigenvalues -- 0.13907 0.14774 0.15314 0.15627 0.15738 Alpha virt. eigenvalues -- 0.16928 0.17555 0.18185 0.18340 0.19270 Alpha virt. eigenvalues -- 0.19668 0.20192 0.20585 0.21020 0.21688 Alpha virt. eigenvalues -- 0.21776 0.22208 0.22923 0.23463 0.23567 Alpha virt. eigenvalues -- 0.23936 0.24349 0.24748 0.25674 0.26586 Alpha virt. eigenvalues -- 0.27247 0.27690 0.28514 0.29490 0.29857 Alpha virt. eigenvalues -- 0.30426 0.31531 0.32437 0.33076 0.34062 Alpha virt. eigenvalues -- 0.34861 0.35437 0.36452 0.37383 0.38641 Alpha virt. eigenvalues -- 0.38978 0.41969 0.43953 0.45046 0.46639 Alpha virt. eigenvalues -- 0.48099 0.49397 0.50087 0.51225 0.51968 Alpha virt. eigenvalues -- 0.52209 0.52617 0.52748 0.53225 0.54329 Alpha virt. eigenvalues -- 0.56623 0.57128 0.57730 0.58066 0.58972 Alpha virt. eigenvalues -- 0.59779 0.60792 0.61862 0.62339 0.64180 Alpha virt. eigenvalues -- 0.64308 0.64955 0.65270 0.65758 0.66963 Alpha virt. eigenvalues -- 0.68435 0.69006 0.69537 0.70593 0.71835 Alpha virt. eigenvalues -- 0.72286 0.73558 0.75590 0.76222 0.78067 Alpha virt. eigenvalues -- 0.78261 0.78859 0.79828 0.80819 0.81651 Alpha virt. eigenvalues -- 0.83273 0.83926 0.85150 0.85461 0.86271 Alpha virt. eigenvalues -- 0.87488 0.88368 0.89347 0.91069 0.94312 Alpha virt. eigenvalues -- 0.95649 0.98662 0.98972 1.01766 1.02697 Alpha virt. eigenvalues -- 1.03337 1.05504 1.07694 1.09067 1.10007 Alpha virt. eigenvalues -- 1.11446 1.12423 1.14930 1.17560 1.17872 Alpha virt. eigenvalues -- 1.18510 1.19982 1.21317 1.23054 1.24439 Alpha virt. eigenvalues -- 1.26918 1.27873 1.29627 1.30874 1.31625 Alpha virt. eigenvalues -- 1.34305 1.35150 1.35778 1.36922 1.38281 Alpha virt. eigenvalues -- 1.38541 1.40887 1.43043 1.44301 1.47108 Alpha virt. eigenvalues -- 1.48413 1.48585 1.49608 1.53818 1.54091 Alpha virt. eigenvalues -- 1.56566 1.58687 1.59411 1.63011 1.64487 Alpha virt. eigenvalues -- 1.65881 1.67095 1.67213 1.69087 1.69689 Alpha virt. eigenvalues -- 1.75160 1.76955 1.78390 1.78903 1.83403 Alpha virt. eigenvalues -- 1.88890 1.92047 1.92407 1.94335 1.95371 Alpha virt. eigenvalues -- 1.99461 2.01430 2.04783 2.05486 2.11157 Alpha virt. eigenvalues -- 2.15744 2.18808 2.20124 2.22122 2.22441 Alpha virt. eigenvalues -- 2.26829 2.28671 2.31439 2.35228 2.36234 Alpha virt. eigenvalues -- 2.36697 2.37538 2.41170 2.43092 2.48990 Alpha virt. eigenvalues -- 2.53920 2.54405 2.57810 2.61413 2.66169 Alpha virt. eigenvalues -- 2.67666 2.69168 2.69993 2.71668 2.73072 Alpha virt. eigenvalues -- 2.74741 2.75298 2.78366 2.80494 2.82457 Alpha virt. eigenvalues -- 2.85181 2.85528 2.87226 2.88059 2.90613 Alpha virt. eigenvalues -- 2.91708 2.98332 3.00101 3.03493 3.06978 Alpha virt. eigenvalues -- 3.09898 3.10954 3.12231 3.15393 3.18575 Alpha virt. eigenvalues -- 3.19124 3.20634 3.24201 3.25394 3.25932 Alpha virt. eigenvalues -- 3.26488 3.28166 3.29793 3.31196 3.32012 Alpha virt. eigenvalues -- 3.33612 3.36463 3.41142 3.42871 3.43879 Alpha virt. eigenvalues -- 3.44363 3.44599 3.46936 3.48674 3.49817 Alpha virt. eigenvalues -- 3.52030 3.53110 3.55005 3.58070 3.59952 Alpha virt. eigenvalues -- 3.61480 3.63421 3.63906 3.65157 3.67296 Alpha virt. eigenvalues -- 3.69135 3.71797 3.73446 3.75936 3.76379 Alpha virt. eigenvalues -- 3.76864 3.77756 3.84771 3.86471 3.90242 Alpha virt. eigenvalues -- 3.92705 3.93666 3.95206 3.97370 3.98227 Alpha virt. eigenvalues -- 4.01814 4.05142 4.11585 4.12393 4.14783 Alpha virt. eigenvalues -- 4.18875 4.19903 4.30815 4.35141 4.59703 Alpha virt. eigenvalues -- 4.63517 4.74307 4.93171 4.98258 5.04766 Alpha virt. eigenvalues -- 5.05977 5.26773 5.40783 5.49902 5.78128 Alpha virt. eigenvalues -- 6.06256 6.76490 6.85966 6.94744 7.00613 Alpha virt. eigenvalues -- 7.00748 7.11651 7.20176 7.24328 7.43546 Alpha virt. eigenvalues -- 7.49789 23.58986 23.92635 23.95971 24.08825 Alpha virt. eigenvalues -- 24.13655 24.15866 24.18083 24.24123 24.33274 Alpha virt. eigenvalues -- 49.98236 49.99379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.040448 -2.256045 0.947258 -0.468477 0.033690 -0.370687 2 C -2.256045 8.633713 -1.475428 0.531498 -0.689937 0.335016 3 C 0.947258 -1.475428 7.589815 -0.506712 0.383361 -0.763938 4 C -0.468477 0.531498 -0.506712 5.986197 0.127354 0.641401 5 C 0.033690 -0.689937 0.383361 0.127354 5.484915 0.153919 6 C -0.370687 0.335016 -0.763938 0.641401 0.153919 6.577115 7 C -0.016021 0.193143 -0.227592 -0.528049 0.215938 -0.816719 8 H -0.021626 -0.065857 0.046134 -0.014491 0.033972 -0.083069 9 H -0.000461 0.036956 -0.017506 0.036964 -0.099179 0.478761 10 H -0.000668 -0.012502 0.036676 -0.091324 0.473066 -0.097683 11 H 0.001562 0.025371 -0.072818 0.460041 -0.090473 0.032853 12 H -0.020715 -0.083792 0.438057 -0.043424 0.032981 -0.010125 13 O -0.068902 0.210939 0.053461 0.013824 0.003121 0.023936 14 C -0.108022 -0.104503 0.067519 0.002085 0.005571 -0.007687 15 O -0.062585 0.060416 -0.007625 -0.002727 0.000319 -0.003482 16 C 0.029568 -0.047942 0.009602 -0.006778 0.000891 -0.008215 17 H -0.000281 -0.001270 0.002628 0.000180 -0.000026 -0.000226 18 H -0.000794 0.002044 -0.000342 0.000011 -0.000003 0.000028 19 H -0.002834 -0.001780 -0.002279 0.000185 -0.000035 0.002211 20 H 0.427129 -0.082600 -0.023481 0.015874 -0.000407 0.011388 21 H 0.405795 0.010088 0.012160 0.002040 0.000354 -0.017187 7 8 9 10 11 12 1 C -0.016021 -0.021626 -0.000461 -0.000668 0.001562 -0.020715 2 C 0.193143 -0.065857 0.036956 -0.012502 0.025371 -0.083792 3 C -0.227592 0.046134 -0.017506 0.036676 -0.072818 0.438057 4 C -0.528049 -0.014491 0.036964 -0.091324 0.460041 -0.043424 5 C 0.215938 0.033972 -0.099179 0.473066 -0.090473 0.032981 6 C -0.816719 -0.083069 0.478761 -0.097683 0.032853 -0.010125 7 C 7.041111 0.440304 -0.094347 0.033032 -0.015228 0.021255 8 H 0.440304 0.569003 -0.007960 -0.000417 0.000107 -0.000385 9 H -0.094347 -0.007960 0.575056 -0.007458 -0.000408 0.000109 10 H 0.033032 -0.000417 -0.007458 0.576867 -0.007540 -0.000412 11 H -0.015228 0.000107 -0.000408 -0.007540 0.575183 -0.007973 12 H 0.021255 -0.000385 0.000109 -0.000412 -0.007973 0.570336 13 O -0.130056 0.003010 0.000041 -0.000005 0.000042 0.000529 14 C -0.001736 -0.000034 -0.000017 -0.000014 -0.000000 -0.000666 15 O 0.002345 0.000022 0.000001 0.000000 0.000001 -0.000000 16 C -0.012711 -0.000963 0.000007 -0.000004 0.000005 -0.000246 17 H -0.003596 0.000012 -0.000000 0.000000 -0.000000 0.000002 18 H 0.000386 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.005300 0.000005 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.020696 0.000118 0.000019 -0.000003 -0.000072 0.005995 21 H -0.029122 0.002085 -0.000016 -0.000003 0.000019 0.000215 13 14 15 16 17 18 1 C -0.068902 -0.108022 -0.062585 0.029568 -0.000281 -0.000794 2 C 0.210939 -0.104503 0.060416 -0.047942 -0.001270 0.002044 3 C 0.053461 0.067519 -0.007625 0.009602 0.002628 -0.000342 4 C 0.013824 0.002085 -0.002727 -0.006778 0.000180 0.000011 5 C 0.003121 0.005571 0.000319 0.000891 -0.000026 -0.000003 6 C 0.023936 -0.007687 -0.003482 -0.008215 -0.000226 0.000028 7 C -0.130056 -0.001736 0.002345 -0.012711 -0.003596 0.000386 8 H 0.003010 -0.000034 0.000022 -0.000963 0.000012 -0.000003 9 H 0.000041 -0.000017 0.000001 0.000007 -0.000000 -0.000000 10 H -0.000005 -0.000014 0.000000 -0.000004 0.000000 0.000000 11 H 0.000042 -0.000000 0.000001 0.000005 -0.000000 -0.000000 12 H 0.000529 -0.000666 -0.000000 -0.000246 0.000002 -0.000000 13 O 8.243397 0.262093 -0.063758 -0.132958 -0.000648 0.007192 14 C 0.262093 4.816728 0.383359 0.102589 -0.023910 -0.079498 15 O -0.063758 0.383359 8.188025 0.000461 0.001087 0.000479 16 C -0.132958 0.102589 0.000461 5.401990 0.393659 0.449686 17 H -0.000648 -0.023910 0.001087 0.393659 0.518822 -0.024701 18 H 0.007192 -0.079498 0.000479 0.449686 -0.024701 0.516164 19 H -0.000019 -0.021185 0.000956 0.384701 -0.021858 -0.024837 20 H -0.037084 -0.001065 0.002536 -0.002390 0.000038 0.000044 21 H -0.049669 -0.010659 0.002711 -0.002172 -0.000020 0.000024 19 20 21 1 C -0.002834 0.427129 0.405795 2 C -0.001780 -0.082600 0.010088 3 C -0.002279 -0.023481 0.012160 4 C 0.000185 0.015874 0.002040 5 C -0.000035 -0.000407 0.000354 6 C 0.002211 0.011388 -0.017187 7 C 0.005300 0.020696 -0.029122 8 H 0.000005 0.000118 0.002085 9 H -0.000000 0.000019 -0.000016 10 H 0.000000 -0.000003 -0.000003 11 H -0.000000 -0.000072 0.000019 12 H -0.000000 0.005995 0.000215 13 O -0.000019 -0.037084 -0.049669 14 C -0.021185 -0.001065 -0.010659 15 O 0.000956 0.002536 0.002711 16 C 0.384701 -0.002390 -0.002172 17 H -0.021858 0.000038 -0.000020 18 H -0.024837 0.000044 0.000024 19 H 0.519952 -0.000044 0.000130 20 H -0.000044 0.551499 -0.032617 21 H 0.000130 -0.032617 0.545817 Mulliken charges: 1 1 C -0.487331 2 C 0.782472 3 C -0.488950 4 C -0.155671 5 C -0.069393 6 C -0.077610 7 C -0.098333 8 H 0.100032 9 H 0.099439 10 H 0.098391 11 H 0.099329 12 H 0.098261 13 O -0.338487 14 C 0.719055 15 O -0.502539 16 C -0.558781 17 H 0.160108 18 H 0.154121 19 H 0.161430 20 H 0.144427 21 H 0.160029 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182875 2 C 0.782472 3 C -0.390690 4 C -0.056342 5 C 0.028997 6 C 0.021830 7 C 0.001699 13 O -0.338487 14 C 0.719055 15 O -0.502539 16 C -0.083121 Electronic spatial extent (au): = 2317.2401 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8369 Y= 1.7080 Z= 1.0889 Tot= 2.7344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0615 YY= -61.6681 ZZ= -66.1127 XY= 7.8096 XZ= 4.6975 YZ= -3.7143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7807 YY= 2.6127 ZZ= -1.8319 XY= 7.8096 XZ= 4.6975 YZ= -3.7143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7860 YYY= 1.5692 ZZZ= 0.3582 XYY= -2.3676 XXY= 35.0465 XXZ= 32.2980 XZZ= 11.6326 YZZ= 0.7629 YYZ= 1.1533 XYZ= 1.5968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2477.8358 YYYY= -374.2711 ZZZZ= -193.8489 XXXY= 91.2689 XXXZ= 46.9865 YYYX= 3.0435 YYYZ= -14.5850 ZZZX= 5.3644 ZZZY= 2.6283 XXYY= -481.6434 XXZZ= -473.6578 YYZZ= -98.8034 XXYZ= -27.2752 YYXZ= 3.5690 ZZXY= 7.3739 N-N= 5.701501137074D+02 E-N=-2.305837718536D+03 KE= 4.980574128091D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014750932 -0.028711210 -0.001353557 2 6 0.001102437 0.004300940 -0.054535741 3 6 0.057930045 0.000005418 -0.032084563 4 6 0.055827865 -0.000885071 0.034169962 5 6 0.000441639 -0.000162472 0.066179952 6 6 -0.056833143 0.000075829 0.030484544 7 6 -0.057907002 -0.000619308 -0.030880849 8 1 0.009369607 0.000057631 0.004465787 9 1 0.009728129 0.000102355 -0.006611758 10 1 0.000157583 0.000142229 -0.012190194 11 1 -0.009781824 0.000221829 -0.006606082 12 1 -0.009722930 0.000366257 0.003895516 13 8 -0.006929437 0.010423087 -0.016080204 14 6 -0.008882308 0.008253544 0.003041465 15 8 0.001185579 0.000240575 0.008532656 16 6 -0.003442992 0.009506955 -0.008097438 17 1 -0.007813959 -0.011919963 -0.002937992 18 1 0.002660046 -0.003415880 0.014970544 19 1 0.013871533 0.001105016 -0.002787800 20 1 -0.014378058 -0.000756630 0.006851759 21 1 0.008666257 0.011668868 0.001573993 ------------------------------------------------------------------- Cartesian Forces: Max 0.066179952 RMS 0.021133055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055729403 RMS 0.014384560 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00562 0.00565 0.00973 0.01473 0.01890 Eigenvalues --- 0.02175 0.02814 0.02827 0.02834 0.02845 Eigenvalues --- 0.02854 0.02857 0.02859 0.02862 0.06294 Eigenvalues --- 0.07201 0.07290 0.07317 0.11541 0.13967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22076 0.23477 0.24990 0.25000 0.25000 Eigenvalues --- 0.25000 0.30812 0.30833 0.31805 0.31823 Eigenvalues --- 0.32152 0.32192 0.32295 0.33185 0.33262 Eigenvalues --- 0.33273 0.33363 0.33367 0.42984 0.49927 Eigenvalues --- 0.50214 0.52256 0.56112 0.56465 0.56668 Eigenvalues --- 0.56827 0.99766 RFO step: Lambda=-3.60804802D-02 EMin= 5.61972485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03957660 RMS(Int)= 0.00051403 Iteration 2 RMS(Cart)= 0.00076221 RMS(Int)= 0.00009600 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00009600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86373 -0.00372 0.00000 -0.01080 -0.01080 2.85293 R2 2.67690 0.01698 0.00000 0.03645 0.03645 2.71335 R3 2.11169 -0.01577 0.00000 -0.04451 -0.04451 2.06718 R4 2.11202 -0.01425 0.00000 -0.04025 -0.04025 2.07177 R5 2.54131 0.05305 0.00000 0.08867 0.08867 2.62998 R6 2.54380 0.05370 0.00000 0.09011 0.09010 2.63390 R7 2.53688 0.05367 0.00000 0.08913 0.08914 2.62601 R8 2.08412 -0.01040 0.00000 -0.02813 -0.02813 2.05599 R9 2.53462 0.05432 0.00000 0.08994 0.08995 2.62457 R10 2.08594 -0.01178 0.00000 -0.03195 -0.03195 2.05399 R11 2.53571 0.05573 0.00000 0.09239 0.09239 2.62810 R12 2.08727 -0.01219 0.00000 -0.03314 -0.03314 2.05414 R13 2.53670 0.05174 0.00000 0.08576 0.08575 2.62245 R14 2.08575 -0.01172 0.00000 -0.03179 -0.03179 2.05395 R15 2.08418 -0.01035 0.00000 -0.02800 -0.02800 2.05618 R16 2.57655 -0.01205 0.00000 -0.02158 -0.02158 2.55497 R17 2.28732 -0.00549 0.00000 -0.00531 -0.00531 2.28201 R18 2.86333 -0.00685 0.00000 -0.01989 -0.01989 2.84343 R19 2.10566 -0.01431 0.00000 -0.04002 -0.04002 2.06564 R20 2.10307 -0.01541 0.00000 -0.04293 -0.04293 2.06013 R21 2.10493 -0.01392 0.00000 -0.03887 -0.03887 2.06606 A1 1.91914 -0.00474 0.00000 -0.01777 -0.01775 1.90140 A2 1.94400 -0.00103 0.00000 -0.00876 -0.00874 1.93526 A3 1.90073 0.00465 0.00000 0.02533 0.02538 1.92611 A4 1.89977 0.00329 0.00000 0.01465 0.01458 1.91435 A5 1.90598 -0.00039 0.00000 -0.00378 -0.00367 1.90231 A6 1.89374 -0.00175 0.00000 -0.00963 -0.00960 1.88415 A7 2.11701 -0.00241 0.00000 -0.00819 -0.00819 2.10883 A8 2.10059 -0.00060 0.00000 -0.00184 -0.00184 2.09875 A9 2.06558 0.00301 0.00000 0.01002 0.01001 2.07559 A10 2.11100 -0.00139 0.00000 -0.00534 -0.00534 2.10566 A11 2.09511 -0.00060 0.00000 -0.00395 -0.00395 2.09116 A12 2.07706 0.00199 0.00000 0.00929 0.00929 2.08635 A13 2.09651 -0.00060 0.00000 -0.00154 -0.00153 2.09498 A14 2.09549 -0.00048 0.00000 -0.00320 -0.00321 2.09228 A15 2.09118 0.00108 0.00000 0.00475 0.00475 2.09593 A16 2.08650 0.00054 0.00000 0.00306 0.00307 2.08957 A17 2.09869 -0.00033 0.00000 -0.00184 -0.00185 2.09684 A18 2.09799 -0.00021 0.00000 -0.00122 -0.00122 2.09677 A19 2.09455 0.00010 0.00000 0.00069 0.00069 2.09525 A20 2.09041 0.00095 0.00000 0.00472 0.00472 2.09513 A21 2.09822 -0.00104 0.00000 -0.00542 -0.00542 2.09280 A22 2.11222 -0.00166 0.00000 -0.00690 -0.00691 2.10531 A23 2.09168 0.00002 0.00000 -0.00070 -0.00069 2.09099 A24 2.07928 0.00164 0.00000 0.00760 0.00761 2.08688 A25 2.03989 -0.00060 0.00000 -0.00208 -0.00208 2.03781 A26 2.18314 -0.01048 0.00000 -0.03629 -0.03650 2.14664 A27 1.91887 0.00583 0.00000 0.02069 0.02048 1.93935 A28 2.18063 0.00471 0.00000 0.01678 0.01657 2.19720 A29 1.93160 -0.00023 0.00000 -0.00279 -0.00283 1.92877 A30 1.92699 -0.00232 0.00000 -0.00874 -0.00874 1.91825 A31 1.92052 -0.00086 0.00000 -0.00586 -0.00589 1.91463 A32 1.89305 0.00217 0.00000 0.01387 0.01387 1.90692 A33 1.90363 -0.00127 0.00000 -0.01241 -0.01248 1.89115 A34 1.88718 0.00261 0.00000 0.01655 0.01655 1.90373 D1 -2.01788 -0.00023 0.00000 0.00095 0.00088 -2.01700 D2 1.12533 0.00001 0.00000 0.00545 0.00535 1.13068 D3 0.08964 0.00005 0.00000 0.00171 0.00177 0.09141 D4 -3.05034 0.00029 0.00000 0.00621 0.00625 -3.04409 D5 2.17751 0.00024 0.00000 0.00072 0.00076 2.17827 D6 -0.96247 0.00049 0.00000 0.00522 0.00524 -0.95723 D7 -3.08927 -0.00145 0.00000 -0.00775 -0.00782 -3.09709 D8 1.05997 0.00070 0.00000 0.00489 0.00494 1.06491 D9 -1.00467 0.00113 0.00000 0.01018 0.01021 -0.99447 D10 -3.13905 0.00031 0.00000 0.00524 0.00524 -3.13382 D11 -0.00178 0.00036 0.00000 0.00590 0.00590 0.00412 D12 0.00095 0.00007 0.00000 0.00081 0.00081 0.00176 D13 3.13822 0.00011 0.00000 0.00148 0.00147 3.13970 D14 3.14043 -0.00017 0.00000 -0.00292 -0.00294 3.13749 D15 0.00259 -0.00021 0.00000 -0.00362 -0.00363 -0.00104 D16 0.00041 0.00008 0.00000 0.00146 0.00147 0.00188 D17 -3.13743 0.00003 0.00000 0.00077 0.00078 -3.13665 D18 -0.00186 -0.00015 0.00000 -0.00227 -0.00227 -0.00413 D19 3.13609 0.00007 0.00000 0.00113 0.00113 3.13722 D20 -3.13918 -0.00019 0.00000 -0.00290 -0.00290 3.14110 D21 -0.00122 0.00003 0.00000 0.00050 0.00050 -0.00072 D22 0.00139 0.00009 0.00000 0.00146 0.00146 0.00285 D23 3.13868 0.00015 0.00000 0.00235 0.00235 3.14104 D24 -3.13658 -0.00013 0.00000 -0.00193 -0.00193 -3.13851 D25 0.00072 -0.00007 0.00000 -0.00103 -0.00104 -0.00032 D26 -0.00005 0.00006 0.00000 0.00080 0.00080 0.00075 D27 3.13676 0.00000 0.00000 -0.00006 -0.00006 3.13670 D28 -3.13734 -0.00001 0.00000 -0.00009 -0.00009 -3.13743 D29 -0.00053 -0.00006 0.00000 -0.00095 -0.00095 -0.00148 D30 -0.00086 -0.00014 0.00000 -0.00228 -0.00228 -0.00314 D31 3.13700 -0.00010 0.00000 -0.00160 -0.00161 3.13540 D32 -3.13765 -0.00009 0.00000 -0.00145 -0.00145 -3.13910 D33 0.00021 -0.00005 0.00000 -0.00077 -0.00078 -0.00056 D34 -0.07210 0.00075 0.00000 0.01114 0.01165 -0.06045 D35 3.03523 0.00270 0.00000 0.04852 0.04801 3.08324 D36 1.02150 -0.00199 0.00000 -0.03031 -0.03044 0.99106 D37 3.11770 -0.00093 0.00000 -0.02048 -0.02064 3.09706 D38 -1.08368 0.00030 0.00000 -0.00916 -0.00936 -1.09304 D39 -2.15429 -0.00041 0.00000 0.00574 0.00593 -2.14836 D40 -0.05810 0.00065 0.00000 0.01557 0.01573 -0.04236 D41 2.02371 0.00188 0.00000 0.02688 0.02702 2.05073 Item Value Threshold Converged? Maximum Force 0.055729 0.000450 NO RMS Force 0.014385 0.000300 NO Maximum Displacement 0.105925 0.001800 NO RMS Displacement 0.039245 0.001200 NO Predicted change in Energy=-1.936543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008471 -0.018373 -0.025235 2 6 0 -0.006360 -0.007967 1.484434 3 6 0 1.189658 0.010728 2.195835 4 6 0 1.187330 0.010960 3.585460 5 6 0 -0.016137 -0.002607 4.278583 6 6 0 -1.216289 -0.019841 3.576115 7 6 0 -1.209210 -0.024346 2.188397 8 1 0 -2.152664 -0.043724 1.646688 9 1 0 -2.161042 -0.035111 4.113305 10 1 0 -0.019976 -0.002972 5.365579 11 1 0 2.128814 0.021556 4.128505 12 1 0 2.137053 0.021873 1.661022 13 8 0 -0.609300 1.196664 -0.498869 14 6 0 -0.740775 1.328989 -1.837973 15 8 0 -0.325281 0.511317 -2.623499 16 6 0 -1.455331 2.605811 -2.188960 17 1 0 -0.930888 3.466794 -1.766455 18 1 0 -1.510558 2.714565 -3.272290 19 1 0 -2.468975 2.585344 -1.779766 20 1 0 1.009777 -0.102613 -0.416006 21 1 0 -0.585919 -0.871656 -0.399951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509706 0.000000 3 C 2.523789 1.391726 0.000000 4 C 3.803672 2.416520 1.389627 0.000000 5 C 4.303854 2.794172 2.406649 1.388862 0.000000 6 C 3.798493 2.416444 2.773931 2.403835 1.390728 7 C 2.518328 1.393801 2.399136 2.774245 2.406818 8 H 2.719105 2.152726 3.387573 3.862304 3.390179 9 H 4.664907 3.399170 3.860827 3.390036 2.151509 10 H 5.390848 3.881172 3.392739 2.150954 1.087002 11 H 4.671524 3.398669 2.148800 1.086923 2.150331 12 H 2.729167 2.150882 1.087983 2.146056 3.389463 13 O 1.435842 2.397533 3.450236 4.616874 4.961265 14 C 2.374379 3.655845 4.662188 5.904949 6.301628 15 O 2.670565 4.152888 5.076575 6.410111 6.928090 16 C 3.696141 4.735523 5.740806 6.860091 7.120691 17 H 4.003635 4.847370 5.669290 6.713616 7.029652 18 H 4.502064 5.683416 6.671004 7.849639 8.162843 19 H 3.988960 4.841976 5.984952 6.984388 7.029758 20 H 1.093904 2.157119 2.620480 4.007013 4.806420 21 H 1.096335 2.152383 3.266402 4.450497 4.792555 6 7 8 9 10 6 C 0.000000 7 C 1.387743 0.000000 8 H 2.144774 1.088086 0.000000 9 H 1.086906 2.147410 2.466647 0.000000 10 H 2.152588 3.392524 4.287211 2.480603 0.000000 11 H 3.390659 3.861156 4.949216 4.290258 2.479567 12 H 3.861894 3.387881 4.290243 4.948794 4.286856 13 O 4.295791 3.012003 2.919581 5.019694 6.014830 14 C 5.599804 4.273477 4.002578 6.268623 7.361035 15 O 6.285796 4.921647 4.677809 7.003794 8.011434 16 C 6.339344 5.112686 4.713651 6.869574 8.120163 17 H 6.386011 5.282649 5.046387 6.953287 7.983417 18 H 7.379988 6.116499 5.675985 7.907646 9.177125 19 H 6.086187 4.913635 4.330431 6.456771 7.984543 20 H 4.571570 3.422418 3.776136 5.529314 5.873418 21 H 4.114858 2.793917 2.707192 4.852865 5.858006 11 12 13 14 15 11 H 0.000000 12 H 2.467497 0.000000 13 O 5.503702 3.686152 0.000000 14 C 6.748539 4.715232 1.352033 0.000000 15 O 7.200833 4.965859 2.250426 1.207590 0.000000 16 C 7.709399 5.865520 2.357514 1.504679 2.419244 17 H 7.482112 5.746942 2.619863 2.147433 3.136260 18 H 8.675776 6.700241 3.287575 2.137675 2.584591 19 H 7.913301 6.294910 2.650947 2.137403 3.099822 20 H 4.681905 2.366494 2.077594 2.671312 2.651851 21 H 5.354859 3.529955 2.070817 2.633387 2.631485 16 17 18 19 20 16 C 0.000000 17 H 1.093089 0.000000 18 H 1.090175 1.780283 0.000000 19 H 1.093313 1.772807 1.778452 0.000000 20 H 4.068868 4.281421 4.737820 4.602898 0.000000 21 H 4.006147 4.561633 4.686819 4.171408 1.771420 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579798 -0.684743 -0.551136 2 6 0 -0.853266 -0.307221 -0.263010 3 6 0 -1.718738 -1.208368 0.350008 4 6 0 -3.039623 -0.860169 0.605125 5 6 0 -3.507080 0.399198 0.252395 6 6 0 -2.649045 1.306815 -0.359267 7 6 0 -1.331872 0.953329 -0.616042 8 1 0 -0.668892 1.667453 -1.100206 9 1 0 -3.010641 2.292155 -0.641615 10 1 0 -4.540122 0.673211 0.450676 11 1 0 -3.705870 -1.575160 1.080840 12 1 0 -1.360919 -2.196914 0.630097 13 8 0 1.448108 0.155277 0.224779 14 6 0 2.777622 -0.013935 0.046577 15 8 0 3.241460 -0.864312 -0.674524 16 6 0 3.564055 0.980764 0.856609 17 1 0 3.304381 0.903070 1.915560 18 1 0 4.631783 0.798078 0.733870 19 1 0 3.333966 1.994942 0.519213 20 1 0 0.764002 -1.734106 -0.303076 21 1 0 0.804659 -0.544463 -1.614955 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1653757 0.5080376 0.4745223 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.3539173553 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.31D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999912 -0.013249 0.000074 -0.000220 Ang= -1.52 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. Inv3: Mode=1 IEnd= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 774. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1681 1129. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-14 for 1722 1701. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.603236471 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005409396 -0.011329125 0.004972646 2 6 -0.000073739 0.002064973 -0.005225224 3 6 0.004792786 0.000063718 -0.003131147 4 6 0.003427390 -0.000308736 0.003388292 5 6 0.000573075 -0.000022979 0.004716725 6 6 -0.003889383 0.000046820 0.002066712 7 6 -0.005381276 -0.000637897 -0.001495195 8 1 0.002290466 0.000071680 0.000906343 9 1 0.001863891 0.000075683 -0.001184269 10 1 -0.000007950 0.000039026 -0.002292619 11 1 -0.001902692 0.000062679 -0.001231741 12 1 -0.002279287 0.000172144 0.000710606 13 8 -0.004495215 0.006196774 -0.004653984 14 6 0.000055067 0.003667700 0.006157396 15 8 0.000341466 -0.002680491 -0.003213614 16 6 -0.000408470 0.000651409 -0.003397885 17 1 -0.001061587 -0.001631526 0.000768213 18 1 0.000528687 -0.000934822 0.001673406 19 1 0.001538634 0.000524619 0.000635606 20 1 -0.002265255 0.000883838 0.000416011 21 1 0.000943997 0.003024514 -0.000586276 ------------------------------------------------------------------- Cartesian Forces: Max 0.011329125 RMS 0.002981217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007046389 RMS 0.001423606 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-02 DEPred=-1.94D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1304D-01 Trust test= 9.75D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00562 0.00565 0.00953 0.01473 0.01898 Eigenvalues --- 0.02176 0.02814 0.02827 0.02835 0.02845 Eigenvalues --- 0.02855 0.02857 0.02859 0.02862 0.06388 Eigenvalues --- 0.07260 0.07282 0.07354 0.11447 0.13905 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21999 0.22000 Eigenvalues --- 0.22021 0.23480 0.24971 0.25000 0.25000 Eigenvalues --- 0.25162 0.30625 0.30839 0.31625 0.31820 Eigenvalues --- 0.32150 0.32210 0.32277 0.32979 0.33215 Eigenvalues --- 0.33268 0.33330 0.33365 0.42329 0.50333 Eigenvalues --- 0.50507 0.52086 0.56075 0.56601 0.56784 Eigenvalues --- 0.58183 1.00018 RFO step: Lambda=-5.87869839D-04 EMin= 5.61930336D-03 Quartic linear search produced a step of 0.08984. Iteration 1 RMS(Cart)= 0.04444257 RMS(Int)= 0.00075263 Iteration 2 RMS(Cart)= 0.00101149 RMS(Int)= 0.00003536 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85293 -0.00277 -0.00097 -0.00896 -0.00993 2.84300 R2 2.71335 0.00705 0.00327 0.01510 0.01837 2.73172 R3 2.06718 -0.00233 -0.00400 -0.00463 -0.00863 2.05855 R4 2.07177 -0.00265 -0.00362 -0.00606 -0.00968 2.06209 R5 2.62998 0.00222 0.00797 -0.00239 0.00558 2.63556 R6 2.63390 0.00316 0.00809 -0.00064 0.00746 2.64136 R7 2.62601 0.00315 0.00801 -0.00070 0.00731 2.63333 R8 2.05599 -0.00233 -0.00253 -0.00550 -0.00803 2.04796 R9 2.62457 0.00214 0.00808 -0.00275 0.00533 2.62990 R10 2.05399 -0.00226 -0.00287 -0.00501 -0.00788 2.04610 R11 2.62810 0.00285 0.00830 -0.00158 0.00672 2.63482 R12 2.05414 -0.00229 -0.00298 -0.00504 -0.00802 2.04612 R13 2.62245 0.00231 0.00770 -0.00207 0.00563 2.62809 R14 2.05395 -0.00221 -0.00286 -0.00484 -0.00770 2.04626 R15 2.05618 -0.00244 -0.00252 -0.00586 -0.00838 2.04781 R16 2.55497 -0.00274 -0.00194 -0.00407 -0.00601 2.54896 R17 2.28201 0.00402 -0.00048 0.00480 0.00432 2.28633 R18 2.84343 -0.00138 -0.00179 -0.00340 -0.00518 2.83825 R19 2.06564 -0.00150 -0.00360 -0.00208 -0.00567 2.05997 R20 2.06013 -0.00178 -0.00386 -0.00280 -0.00666 2.05347 R21 2.06606 -0.00120 -0.00349 -0.00114 -0.00464 2.06143 A1 1.90140 -0.00106 -0.00159 -0.00541 -0.00700 1.89439 A2 1.93526 0.00049 -0.00079 0.00397 0.00309 1.93835 A3 1.92611 0.00200 0.00228 0.01669 0.01893 1.94503 A4 1.91435 -0.00044 0.00131 -0.01092 -0.00964 1.90472 A5 1.90231 -0.00086 -0.00033 -0.00846 -0.00876 1.89355 A6 1.88415 -0.00017 -0.00086 0.00386 0.00286 1.88701 A7 2.10883 -0.00113 -0.00074 -0.00441 -0.00516 2.10367 A8 2.09875 0.00082 -0.00017 0.00361 0.00343 2.10218 A9 2.07559 0.00031 0.00090 0.00076 0.00165 2.07724 A10 2.10566 -0.00021 -0.00048 -0.00051 -0.00099 2.10467 A11 2.09116 -0.00041 -0.00035 -0.00276 -0.00311 2.08805 A12 2.08635 0.00062 0.00083 0.00328 0.00411 2.09046 A13 2.09498 0.00001 -0.00014 0.00012 -0.00002 2.09496 A14 2.09228 -0.00013 -0.00029 -0.00060 -0.00089 2.09139 A15 2.09593 0.00012 0.00043 0.00048 0.00090 2.09683 A16 2.08957 0.00008 0.00028 0.00006 0.00033 2.08990 A17 2.09684 -0.00003 -0.00017 0.00009 -0.00008 2.09677 A18 2.09677 -0.00006 -0.00011 -0.00015 -0.00026 2.09651 A19 2.09525 0.00014 0.00006 0.00060 0.00066 2.09591 A20 2.09513 0.00004 0.00042 0.00008 0.00050 2.09563 A21 2.09280 -0.00018 -0.00049 -0.00068 -0.00117 2.09163 A22 2.10531 -0.00034 -0.00062 -0.00104 -0.00166 2.10365 A23 2.09099 -0.00020 -0.00006 -0.00165 -0.00171 2.08927 A24 2.08688 0.00053 0.00068 0.00270 0.00338 2.09026 A25 2.03781 -0.00065 -0.00019 -0.00268 -0.00286 2.03495 A26 2.14664 0.00079 -0.00328 0.00619 0.00279 2.14943 A27 1.93935 0.00031 0.00184 -0.00014 0.00158 1.94093 A28 2.19720 -0.00110 0.00149 -0.00599 -0.00461 2.19258 A29 1.92877 -0.00086 -0.00025 -0.00755 -0.00783 1.92094 A30 1.91825 -0.00072 -0.00079 -0.00108 -0.00187 1.91639 A31 1.91463 0.00010 -0.00053 -0.00020 -0.00076 1.91386 A32 1.90692 0.00119 0.00125 0.00955 0.01079 1.91771 A33 1.89115 -0.00059 -0.00112 -0.00941 -0.01060 1.88055 A34 1.90373 0.00092 0.00149 0.00885 0.01033 1.91407 D1 -2.01700 0.00025 0.00008 0.03158 0.03164 -1.98536 D2 1.13068 0.00040 0.00048 0.04008 0.04053 1.17121 D3 0.09141 -0.00067 0.00016 0.01701 0.01713 0.10854 D4 -3.04409 -0.00052 0.00056 0.02551 0.02602 -3.01807 D5 2.17827 0.00074 0.00007 0.03522 0.03536 2.21363 D6 -0.95723 0.00089 0.00047 0.04372 0.04425 -0.91298 D7 -3.09709 -0.00045 -0.00070 0.00057 -0.00011 -3.09721 D8 1.06491 -0.00012 0.00044 0.00589 0.00633 1.07124 D9 -0.99447 0.00084 0.00092 0.01253 0.01343 -0.98104 D10 -3.13382 0.00016 0.00047 0.00758 0.00803 -3.12579 D11 0.00412 0.00020 0.00053 0.00908 0.00959 0.01371 D12 0.00176 0.00001 0.00007 -0.00080 -0.00073 0.00104 D13 3.13970 0.00005 0.00013 0.00071 0.00084 3.14054 D14 3.13749 -0.00009 -0.00026 -0.00454 -0.00483 3.13266 D15 -0.00104 -0.00014 -0.00033 -0.00652 -0.00687 -0.00791 D16 0.00188 0.00007 0.00013 0.00381 0.00395 0.00582 D17 -3.13665 0.00002 0.00007 0.00183 0.00191 -3.13474 D18 -0.00413 -0.00007 -0.00020 -0.00208 -0.00228 -0.00642 D19 3.13722 0.00004 0.00010 0.00184 0.00194 3.13916 D20 3.14110 -0.00011 -0.00026 -0.00356 -0.00383 3.13727 D21 -0.00072 0.00001 0.00004 0.00035 0.00039 -0.00034 D22 0.00285 0.00005 0.00013 0.00195 0.00209 0.00494 D23 3.14104 0.00008 0.00021 0.00279 0.00300 -3.13915 D24 -3.13851 -0.00007 -0.00017 -0.00197 -0.00215 -3.14065 D25 -0.00032 -0.00003 -0.00009 -0.00113 -0.00123 -0.00155 D26 0.00075 0.00004 0.00007 0.00105 0.00112 0.00188 D27 3.13670 0.00001 -0.00001 -0.00003 -0.00004 3.13666 D28 -3.13743 0.00000 -0.00001 0.00021 0.00021 -3.13722 D29 -0.00148 -0.00002 -0.00009 -0.00087 -0.00096 -0.00244 D30 -0.00314 -0.00010 -0.00020 -0.00396 -0.00417 -0.00731 D31 3.13540 -0.00005 -0.00014 -0.00199 -0.00214 3.13326 D32 -3.13910 -0.00007 -0.00013 -0.00289 -0.00302 3.14107 D33 -0.00056 -0.00002 -0.00007 -0.00091 -0.00099 -0.00155 D34 -0.06045 0.00117 0.00105 0.06350 0.06463 0.00418 D35 3.08324 0.00091 0.00431 0.03574 0.03996 3.12321 D36 0.99106 -0.00045 -0.00273 0.00208 -0.00066 0.99040 D37 3.09706 0.00002 -0.00185 0.00842 0.00654 3.10359 D38 -1.09304 0.00076 -0.00084 0.01853 0.01764 -1.07540 D39 -2.14836 -0.00072 0.00053 -0.02667 -0.02608 -2.17444 D40 -0.04236 -0.00025 0.00141 -0.02033 -0.01888 -0.06125 D41 2.05073 0.00049 0.00243 -0.01022 -0.00779 2.04294 Item Value Threshold Converged? Maximum Force 0.007046 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.158190 0.001800 NO RMS Displacement 0.044417 0.001200 NO Predicted change in Energy=-3.893620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023560 -0.032751 -0.022270 2 6 0 -0.019606 -0.010923 1.482018 3 6 0 1.182700 0.044718 2.186637 4 6 0 1.188553 0.046047 3.580119 5 6 0 -0.012412 -0.000722 4.281740 6 6 0 -1.218915 -0.054795 3.584991 7 6 0 -1.221070 -0.064180 2.194300 8 1 0 -2.161464 -0.114130 1.658137 9 1 0 -2.156262 -0.095956 4.125559 10 1 0 -0.009907 0.002522 5.364492 11 1 0 2.129238 0.087281 4.114687 12 1 0 2.120199 0.085300 1.644481 13 8 0 -0.623829 1.193148 -0.498190 14 6 0 -0.758231 1.320679 -1.834258 15 8 0 -0.408146 0.468762 -2.618780 16 6 0 -1.415943 2.622605 -2.192329 17 1 0 -0.847178 3.455227 -1.778160 18 1 0 -1.477905 2.718756 -3.272942 19 1 0 -2.417941 2.657931 -1.762530 20 1 0 0.989447 -0.110307 -0.415287 21 1 0 -0.602310 -0.873820 -0.407495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504452 0.000000 3 C 2.518002 1.394677 0.000000 4 C 3.801662 2.421760 1.393496 0.000000 5 C 4.304144 2.799750 2.412430 1.391681 0.000000 6 C 3.800223 2.421314 2.780837 2.409584 1.394286 7 C 2.519564 1.397748 2.406248 2.781893 2.412941 8 H 2.720482 2.151563 3.389392 3.865525 3.393313 9 H 4.664429 3.400123 3.863661 3.391969 2.151640 10 H 5.386895 3.882509 3.394534 2.149927 1.082760 11 H 4.665122 3.399723 2.148284 1.082752 2.149957 12 H 2.718032 2.148119 1.083736 2.148535 3.392722 13 O 1.445563 2.395016 3.433764 4.607947 4.964564 14 C 2.377985 3.649167 4.643585 5.893228 6.301410 15 O 2.672318 4.147000 5.079630 6.415177 6.927785 16 C 3.701189 4.731390 5.707345 6.836900 7.124978 17 H 3.990926 4.829890 5.609955 6.669173 7.025867 18 H 4.500309 5.673397 6.635985 7.824182 8.161890 19 H 4.000167 4.837550 5.948901 6.955044 7.027675 20 H 1.089339 2.151239 2.613692 4.003418 4.803935 21 H 1.091213 2.157404 3.280166 4.467036 4.806163 6 7 8 9 10 6 C 0.000000 7 C 1.390724 0.000000 8 H 2.145853 1.083654 0.000000 9 H 1.082833 2.146008 2.467494 0.000000 10 H 2.152117 3.394330 4.287175 2.480220 0.000000 11 H 3.392770 3.864633 4.948265 4.289429 2.478939 12 H 3.864568 3.389502 4.286326 4.947395 4.287504 13 O 4.310900 3.031019 2.953480 5.038769 6.013779 14 C 5.610028 4.285013 4.027972 6.283371 7.356597 15 O 6.278395 4.910257 4.658961 6.990059 8.006785 16 C 6.370614 5.147747 4.782427 6.917684 8.120795 17 H 6.420424 5.320382 5.125993 7.012739 7.977448 18 H 7.402088 6.140149 5.727830 7.944846 9.172688 19 H 6.114943 4.949636 4.410336 6.505533 7.977736 20 H 4.569701 3.420301 3.771915 5.524035 5.866624 21 H 4.122008 2.794230 2.697207 4.854731 5.868113 11 12 13 14 15 11 H 0.000000 12 H 2.470224 0.000000 13 O 5.484611 3.653499 0.000000 14 C 6.726715 4.681147 1.348853 0.000000 15 O 7.205791 4.971415 2.251257 1.209876 0.000000 16 C 7.666461 5.802010 2.353911 1.501935 2.415896 17 H 7.411326 5.645901 2.608680 2.137137 3.133427 18 H 8.632103 6.637958 3.279660 2.131282 2.575808 19 H 7.862999 6.230639 2.638746 2.132610 3.092718 20 H 4.675342 2.357860 2.075699 2.667504 2.672821 21 H 5.369841 3.541549 2.069069 2.622172 2.594226 16 17 18 19 20 16 C 0.000000 17 H 1.090087 0.000000 18 H 1.086650 1.781735 0.000000 19 H 1.090860 1.761597 1.780087 0.000000 20 H 4.051245 4.235994 4.717798 4.592222 0.000000 21 H 4.009067 4.547453 4.678040 4.195939 1.765418 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577132 -0.669697 -0.575758 2 6 0 -0.848702 -0.298117 -0.271944 3 6 0 -1.700434 -1.208717 0.352944 4 6 0 -3.026546 -0.872538 0.617976 5 6 0 -3.510348 0.383898 0.265729 6 6 0 -2.665007 1.300766 -0.357796 7 6 0 -1.344264 0.959317 -0.628283 8 1 0 -0.693989 1.673160 -1.120092 9 1 0 -3.037132 2.278198 -0.638289 10 1 0 -4.539840 0.647688 0.472925 11 1 0 -3.677633 -1.589819 1.101654 12 1 0 -1.326974 -2.186860 0.632667 13 8 0 1.448788 0.154454 0.230866 14 6 0 2.774996 -0.008864 0.046740 15 8 0 3.241040 -0.793198 -0.747881 16 6 0 3.563832 0.920981 0.923631 17 1 0 3.295186 0.767199 1.968844 18 1 0 4.627016 0.743860 0.785518 19 1 0 3.327647 1.954891 0.668245 20 1 0 0.765473 -1.718153 -0.347884 21 1 0 0.817662 -0.502383 -1.626899 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1552567 0.5059835 0.4766281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.1341553563 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.32D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999912 -0.013244 -0.000394 -0.001112 Ang= -1.52 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. Inv3: Mode=1 IEnd= 9166512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1251 1131. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1439 431. Error on total polarization charges = 0.01567 SCF Done: E(RB3LYP) = -499.603678613 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001845853 -0.004522326 0.002936776 2 6 -0.000189302 0.000034989 -0.000546661 3 6 -0.000580147 0.000134173 0.000371209 4 6 -0.000973208 0.000126134 -0.000142664 5 6 0.000319154 -0.000019069 -0.001107981 6 6 0.000712820 0.000067990 -0.000741951 7 6 0.000478860 -0.000166686 0.000960883 8 1 -0.000324327 -0.000048309 -0.000268272 9 1 -0.000390193 0.000000181 0.000248528 10 1 -0.000025121 -0.000029300 0.000468550 11 1 0.000408626 -0.000009482 0.000231091 12 1 0.000295961 0.000023998 -0.000243302 13 8 -0.000751806 0.004135517 -0.003112730 14 6 -0.002735325 -0.000558985 0.003743818 15 8 0.001437831 -0.000704138 -0.001500384 16 6 0.000808186 0.000232373 -0.001160803 17 1 0.000091864 0.000577217 0.000399420 18 1 0.000006351 -0.000027869 -0.000246778 19 1 -0.000323456 0.000037386 0.000391909 20 1 0.000351732 0.000367675 -0.000452730 21 1 -0.000464354 0.000348531 -0.000227927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004522326 RMS 0.001238038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004235349 RMS 0.000581179 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.42D-04 DEPred=-3.89D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4853D-01 3.9195D-01 Trust test= 1.14D+00 RLast= 1.31D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00565 0.01065 0.01474 0.01908 Eigenvalues --- 0.02264 0.02817 0.02827 0.02834 0.02847 Eigenvalues --- 0.02855 0.02859 0.02860 0.02863 0.06380 Eigenvalues --- 0.06875 0.07288 0.07365 0.11159 0.13901 Eigenvalues --- 0.15862 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16094 0.21954 0.22001 Eigenvalues --- 0.22017 0.23424 0.24394 0.25000 0.25017 Eigenvalues --- 0.25214 0.29304 0.30933 0.31658 0.31870 Eigenvalues --- 0.32177 0.32239 0.32475 0.33205 0.33267 Eigenvalues --- 0.33324 0.33363 0.33430 0.39103 0.50365 Eigenvalues --- 0.50503 0.51594 0.56104 0.56604 0.56781 Eigenvalues --- 0.62021 0.99264 RFO step: Lambda=-3.76890402D-04 EMin= 5.01404055D-03 Quartic linear search produced a step of 0.09761. Iteration 1 RMS(Cart)= 0.05929987 RMS(Int)= 0.00127122 Iteration 2 RMS(Cart)= 0.00190080 RMS(Int)= 0.00028647 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00028646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84300 -0.00077 -0.00097 -0.00641 -0.00738 2.83563 R2 2.73172 0.00424 0.00179 0.01755 0.01934 2.75106 R3 2.05855 0.00046 -0.00084 -0.00175 -0.00260 2.05596 R4 2.06209 0.00006 -0.00094 -0.00351 -0.00445 2.05764 R5 2.63556 -0.00035 0.00054 0.00168 0.00223 2.63778 R6 2.64136 -0.00019 0.00073 0.00268 0.00341 2.64477 R7 2.63333 -0.00034 0.00071 0.00232 0.00303 2.63636 R8 2.04796 0.00038 -0.00078 -0.00182 -0.00260 2.04536 R9 2.62990 -0.00070 0.00052 0.00088 0.00140 2.63130 R10 2.04610 0.00047 -0.00077 -0.00149 -0.00225 2.04385 R11 2.63482 -0.00033 0.00066 0.00208 0.00274 2.63756 R12 2.04612 0.00047 -0.00078 -0.00154 -0.00232 2.04380 R13 2.62809 -0.00071 0.00055 0.00098 0.00153 2.62961 R14 2.04626 0.00046 -0.00075 -0.00144 -0.00219 2.04407 R15 2.04781 0.00042 -0.00082 -0.00183 -0.00264 2.04517 R16 2.54896 -0.00159 -0.00059 -0.00557 -0.00615 2.54281 R17 2.28633 0.00188 0.00042 0.00362 0.00404 2.29038 R18 2.83825 0.00061 -0.00051 0.00015 -0.00036 2.83789 R19 2.05997 0.00064 -0.00055 -0.00007 -0.00062 2.05935 R20 2.05347 0.00024 -0.00065 -0.00179 -0.00244 2.05103 R21 2.06143 0.00045 -0.00045 -0.00032 -0.00077 2.06065 A1 1.89439 -0.00004 -0.00068 -0.00373 -0.00441 1.88999 A2 1.93835 0.00036 0.00030 0.00423 0.00446 1.94281 A3 1.94503 0.00026 0.00185 0.01013 0.01194 1.95697 A4 1.90472 -0.00049 -0.00094 -0.00918 -0.01013 1.89459 A5 1.89355 -0.00026 -0.00085 -0.00626 -0.00710 1.88645 A6 1.88701 0.00014 0.00028 0.00417 0.00433 1.89133 A7 2.10367 -0.00018 -0.00050 -0.00277 -0.00328 2.10039 A8 2.10218 0.00021 0.00033 0.00211 0.00244 2.10462 A9 2.07724 -0.00003 0.00016 0.00066 0.00082 2.07806 A10 2.10467 -0.00001 -0.00010 -0.00034 -0.00043 2.10424 A11 2.08805 -0.00006 -0.00030 -0.00163 -0.00193 2.08612 A12 2.09046 0.00007 0.00040 0.00196 0.00237 2.09283 A13 2.09496 -0.00005 -0.00000 -0.00033 -0.00033 2.09463 A14 2.09139 0.00003 -0.00009 -0.00020 -0.00028 2.09110 A15 2.09683 0.00003 0.00009 0.00052 0.00061 2.09744 A16 2.08990 0.00012 0.00003 0.00056 0.00059 2.09050 A17 2.09677 -0.00003 -0.00001 -0.00006 -0.00007 2.09670 A18 2.09651 -0.00009 -0.00003 -0.00050 -0.00052 2.09599 A19 2.09591 0.00003 0.00006 0.00028 0.00034 2.09625 A20 2.09563 -0.00004 0.00005 0.00005 0.00009 2.09572 A21 2.09163 0.00001 -0.00011 -0.00032 -0.00044 2.09119 A22 2.10365 -0.00005 -0.00016 -0.00084 -0.00100 2.10264 A23 2.08927 -0.00005 -0.00017 -0.00103 -0.00120 2.08808 A24 2.09026 0.00010 0.00033 0.00187 0.00220 2.09246 A25 2.03495 -0.00019 -0.00028 -0.00186 -0.00214 2.03280 A26 2.14943 0.00005 0.00027 0.00186 0.00051 2.14994 A27 1.94093 0.00055 0.00015 0.00380 0.00234 1.94327 A28 2.19258 -0.00058 -0.00045 -0.00344 -0.00549 2.18709 A29 1.92094 0.00024 -0.00076 -0.00139 -0.00216 1.91878 A30 1.91639 -0.00002 -0.00018 -0.00025 -0.00043 1.91596 A31 1.91386 -0.00019 -0.00007 -0.00211 -0.00220 1.91167 A32 1.91771 0.00004 0.00105 0.00528 0.00633 1.92404 A33 1.88055 -0.00021 -0.00103 -0.00657 -0.00763 1.87292 A34 1.91407 0.00013 0.00101 0.00496 0.00597 1.92004 D1 -1.98536 0.00027 0.00309 0.04544 0.04852 -1.93684 D2 1.17121 0.00023 0.00396 0.04611 0.05006 1.22127 D3 0.10854 -0.00013 0.00167 0.03432 0.03595 0.14449 D4 -3.01807 -0.00018 0.00254 0.03499 0.03749 -2.98058 D5 2.21363 0.00046 0.00345 0.04940 0.05290 2.26653 D6 -0.91298 0.00041 0.00432 0.05007 0.05444 -0.85854 D7 -3.09721 0.00001 -0.00001 0.00091 0.00091 -3.09629 D8 1.07124 -0.00010 0.00062 0.00355 0.00416 1.07540 D9 -0.98104 0.00015 0.00131 0.00723 0.00853 -0.97251 D10 -3.12579 -0.00006 0.00078 0.00018 0.00096 -3.12482 D11 0.01371 -0.00003 0.00094 0.00185 0.00278 0.01649 D12 0.00104 -0.00002 -0.00007 -0.00047 -0.00054 0.00050 D13 3.14054 0.00001 0.00008 0.00120 0.00128 -3.14137 D14 3.13266 0.00005 -0.00047 0.00050 0.00002 3.13268 D15 -0.00791 0.00005 -0.00067 -0.00024 -0.00091 -0.00882 D16 0.00582 0.00000 0.00039 0.00119 0.00158 0.00740 D17 -3.13474 0.00000 0.00019 0.00046 0.00064 -3.13410 D18 -0.00642 0.00003 -0.00022 0.00011 -0.00011 -0.00653 D19 3.13916 -0.00001 0.00019 0.00041 0.00059 3.13976 D20 3.13727 -0.00000 -0.00037 -0.00155 -0.00193 3.13534 D21 -0.00034 -0.00004 0.00004 -0.00126 -0.00122 -0.00156 D22 0.00494 -0.00003 0.00020 -0.00046 -0.00026 0.00468 D23 -3.13915 -0.00003 0.00029 0.00003 0.00032 -3.13882 D24 -3.14065 0.00001 -0.00021 -0.00076 -0.00097 3.14156 D25 -0.00155 0.00001 -0.00012 -0.00027 -0.00039 -0.00194 D26 0.00188 0.00002 0.00011 0.00119 0.00130 0.00318 D27 3.13666 0.00002 -0.00000 0.00068 0.00067 3.13734 D28 -3.13722 0.00002 0.00002 0.00069 0.00071 -3.13651 D29 -0.00244 0.00001 -0.00009 0.00018 0.00009 -0.00234 D30 -0.00731 -0.00000 -0.00041 -0.00156 -0.00196 -0.00928 D31 3.13326 -0.00000 -0.00021 -0.00082 -0.00103 3.13222 D32 3.14107 -0.00000 -0.00029 -0.00105 -0.00135 3.13973 D33 -0.00155 -0.00000 -0.00010 -0.00032 -0.00041 -0.00196 D34 0.00418 -0.00053 0.00631 -0.03341 -0.02722 -0.02304 D35 3.12321 0.00046 0.00390 0.06893 0.07296 -3.08702 D36 0.99040 -0.00066 -0.00006 -0.06165 -0.06163 0.92877 D37 3.10359 -0.00047 0.00064 -0.05614 -0.05542 3.04817 D38 -1.07540 -0.00044 0.00172 -0.05150 -0.04971 -1.12511 D39 -2.17444 0.00036 -0.00255 0.04384 0.04122 -2.13321 D40 -0.06125 0.00056 -0.00184 0.04935 0.04743 -0.01382 D41 2.04294 0.00059 -0.00076 0.05399 0.05314 2.09609 Item Value Threshold Converged? Maximum Force 0.004235 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.188562 0.001800 NO RMS Displacement 0.059322 0.001200 NO Predicted change in Energy=-1.982082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060338 -0.057448 -0.018035 2 6 0 -0.042628 -0.023552 1.482027 3 6 0 1.166554 0.086358 2.170657 4 6 0 1.190035 0.098219 3.565509 5 6 0 0.000093 0.007785 4.282934 6 6 0 -1.213405 -0.100232 3.601883 7 6 0 -1.233550 -0.121286 2.210657 8 1 0 -2.175734 -0.213913 1.686266 9 1 0 -2.140338 -0.174745 4.154386 10 1 0 0.015865 0.019384 5.364288 11 1 0 2.134009 0.182177 4.086692 12 1 0 2.092032 0.162593 1.614622 13 8 0 -0.659978 1.180062 -0.495897 14 6 0 -0.807431 1.299813 -1.828018 15 8 0 -0.447622 0.450486 -2.614250 16 6 0 -1.364541 2.644561 -2.197513 17 1 0 -0.757556 3.433089 -1.753253 18 1 0 -1.384577 2.749593 -3.277590 19 1 0 -2.372648 2.744868 -1.794100 20 1 0 0.946254 -0.133593 -0.423796 21 1 0 -0.649037 -0.888829 -0.402548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500549 0.000000 3 C 2.513228 1.395856 0.000000 4 C 3.798612 2.423878 1.395100 0.000000 5 C 4.301888 2.801408 2.414232 1.392422 0.000000 6 C 3.799369 2.422889 2.783420 2.411894 1.395734 7 C 2.519438 1.399553 2.409401 2.785242 2.415132 8 H 2.721033 2.151299 3.390528 3.867477 3.395004 9 H 4.663610 3.400698 3.865086 3.393033 2.152042 10 H 5.383411 3.882939 3.395269 2.149534 1.081532 11 H 4.660619 3.400641 2.148568 1.081559 2.150006 12 H 2.710477 2.146860 1.082358 2.150280 3.394122 13 O 1.455799 2.396245 3.412172 4.592162 4.964590 14 C 2.382508 3.645904 4.621525 5.875698 6.298028 15 O 2.673634 4.143455 5.062953 6.402768 6.925863 16 C 3.708358 4.733423 5.659660 6.798686 7.128184 17 H 3.959916 4.788164 5.504532 6.572951 6.981568 18 H 4.500865 5.669666 6.579095 7.777301 8.160658 19 H 4.044027 4.881203 5.942468 6.958654 7.074734 20 H 1.087965 2.149920 2.613063 4.003463 4.802969 21 H 1.088858 2.160569 3.296778 4.483517 4.814460 6 7 8 9 10 6 C 0.000000 7 C 1.391531 0.000000 8 H 2.146762 1.082255 0.000000 9 H 1.081673 2.145508 2.468685 0.000000 10 H 2.152088 3.395028 4.287817 2.480072 0.000000 11 H 3.394109 3.866789 4.949022 4.289758 2.478969 12 H 3.865773 3.390478 4.284941 4.947440 4.288470 13 O 4.328653 3.057438 3.000419 5.064790 6.012130 14 C 5.622168 4.302557 4.063719 6.303977 7.351638 15 O 6.287291 4.921823 4.682119 7.005044 8.003608 16 C 6.417922 5.205673 4.890056 6.992637 8.122679 17 H 6.431923 5.345347 5.209812 7.058948 7.931642 18 H 7.448352 6.195612 5.835080 8.022294 9.170460 19 H 6.209273 5.054746 4.572319 6.630429 8.023451 20 H 4.568516 3.419363 3.769034 5.521639 5.864379 21 H 4.120178 2.785609 2.673847 4.847633 5.875657 11 12 13 14 15 11 H 0.000000 12 H 2.472505 0.000000 13 O 5.459145 3.614290 0.000000 14 C 6.699626 4.642405 1.345596 0.000000 15 O 7.186059 4.941264 2.250510 1.212015 0.000000 16 C 7.602265 5.713181 2.353012 1.501747 2.414203 17 H 7.282482 5.491710 2.581975 2.135168 3.119823 18 H 8.555976 6.535527 3.275101 2.129840 2.569785 19 H 7.839711 6.182305 2.658418 2.130549 3.105247 20 H 4.674931 2.357050 2.076263 2.664939 2.661227 21 H 5.389405 3.562011 2.071025 2.616717 2.593446 16 17 18 19 20 16 C 0.000000 17 H 1.089759 0.000000 18 H 1.085357 1.784356 0.000000 19 H 1.090451 1.756086 1.782428 0.000000 20 H 4.025417 4.170329 4.678640 4.601997 0.000000 21 H 4.027243 4.529365 4.695210 4.255703 1.765159 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574744 -0.625379 -0.628325 2 6 0 -0.846940 -0.279041 -0.295890 3 6 0 -1.669512 -1.210564 0.339760 4 6 0 -2.997744 -0.900581 0.633041 5 6 0 -3.511395 0.349656 0.298508 6 6 0 -2.694844 1.287512 -0.335325 7 6 0 -1.372999 0.972688 -0.635280 8 1 0 -0.745475 1.699423 -1.134625 9 1 0 -3.089979 2.258770 -0.600922 10 1 0 -4.540081 0.592909 0.527291 11 1 0 -3.624766 -1.632180 1.124341 12 1 0 -1.270331 -2.180816 0.605773 13 8 0 1.449312 0.168611 0.222593 14 6 0 2.772235 0.025803 0.022319 15 8 0 3.240797 -0.733396 -0.798075 16 6 0 3.564739 0.835981 1.007608 17 1 0 3.249209 0.598287 2.023244 18 1 0 4.623310 0.629867 0.885364 19 1 0 3.370225 1.896903 0.847323 20 1 0 0.778038 -1.678635 -0.446692 21 1 0 0.819277 -0.402702 -1.665740 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1419556 0.5037364 0.4789981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9125806510 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.29D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999797 -0.020031 -0.000851 -0.001973 Ang= -2.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1644 1317. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1220 1142. Error on total polarization charges = 0.01566 SCF Done: E(RB3LYP) = -499.603420635 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518176 0.000353588 0.000345130 2 6 -0.000158839 -0.000859134 0.001816967 3 6 -0.002512719 0.000128461 0.001832193 4 6 -0.002246460 0.000111549 -0.001615942 5 6 -0.000061343 -0.000007243 -0.002918205 6 6 0.002146945 0.000132558 -0.001526147 7 6 0.002808501 0.000245623 0.001403596 8 1 -0.001196835 -0.000184849 -0.000573425 9 1 -0.001004156 -0.000091931 0.000697363 10 1 -0.000004532 -0.000036079 0.001280022 11 1 0.001072163 0.000027533 0.000652812 12 1 0.001187284 -0.000041469 -0.000481129 13 8 -0.002784898 -0.000347466 -0.000502699 14 6 0.011236375 0.003706431 0.000243783 15 8 -0.003750869 -0.001652356 0.000037644 16 6 -0.003529591 -0.001707915 0.000881674 17 1 0.000871747 0.000146569 0.000100919 18 1 -0.000435338 0.000225129 -0.000864736 19 1 -0.001269610 0.000748578 -0.000349640 20 1 0.001003526 -0.000002526 -0.000592895 21 1 -0.000853176 -0.000895049 0.000132716 ------------------------------------------------------------------- Cartesian Forces: Max 0.011236375 RMS 0.001966388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002675619 RMS 0.000877631 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.58D-04 DEPred=-1.98D-04 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.92D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00388 0.00566 0.01468 0.01908 0.02128 Eigenvalues --- 0.02818 0.02827 0.02830 0.02845 0.02854 Eigenvalues --- 0.02858 0.02861 0.02863 0.04179 0.06125 Eigenvalues --- 0.06588 0.07320 0.07396 0.10773 0.13885 Eigenvalues --- 0.15433 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16403 0.21003 0.22001 Eigenvalues --- 0.22011 0.22560 0.23612 0.24994 0.25008 Eigenvalues --- 0.25259 0.26544 0.30976 0.31200 0.31828 Eigenvalues --- 0.32058 0.32204 0.32248 0.32799 0.33210 Eigenvalues --- 0.33268 0.33322 0.33366 0.39032 0.49507 Eigenvalues --- 0.50382 0.50609 0.52653 0.56141 0.56640 Eigenvalues --- 0.56812 0.98563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.81256669D-04. DidBck=T Rises=T En-DIIS coefs: 0.40033 0.59967 Iteration 1 RMS(Cart)= 0.01788344 RMS(Int)= 0.00037842 Iteration 2 RMS(Cart)= 0.00064677 RMS(Int)= 0.00003140 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83563 0.00055 0.00442 -0.00447 -0.00005 2.83558 R2 2.75106 0.00096 -0.01160 0.01552 0.00392 2.75499 R3 2.05596 0.00115 0.00156 -0.00029 0.00127 2.05723 R4 2.05764 0.00110 0.00267 -0.00178 0.00089 2.05853 R5 2.63778 -0.00123 -0.00134 0.00165 0.00032 2.63810 R6 2.64477 -0.00162 -0.00205 0.00218 0.00013 2.64491 R7 2.63636 -0.00178 -0.00182 0.00177 -0.00005 2.63631 R8 2.04536 0.00126 0.00156 -0.00010 0.00147 2.04683 R9 2.63130 -0.00153 -0.00084 0.00080 -0.00004 2.63126 R10 2.04385 0.00125 0.00135 0.00014 0.00149 2.04534 R11 2.63756 -0.00159 -0.00164 0.00176 0.00012 2.63767 R12 2.04380 0.00128 0.00139 0.00011 0.00150 2.04530 R13 2.62961 -0.00165 -0.00091 0.00071 -0.00020 2.62941 R14 2.04407 0.00122 0.00131 0.00013 0.00144 2.04551 R15 2.04517 0.00134 0.00159 0.00001 0.00159 2.04676 R16 2.54281 -0.00026 0.00369 -0.00500 -0.00130 2.54150 R17 2.29038 0.00002 -0.00242 0.00281 0.00039 2.29076 R18 2.83789 0.00115 0.00021 0.00153 0.00175 2.83964 R19 2.05935 0.00063 0.00037 0.00053 0.00090 2.06025 R20 2.05103 0.00089 0.00147 -0.00078 0.00068 2.05171 R21 2.06065 0.00111 0.00046 0.00063 0.00110 2.06175 A1 1.88999 0.00031 0.00264 -0.00261 0.00002 1.89001 A2 1.94281 0.00026 -0.00268 0.00399 0.00136 1.94417 A3 1.95697 -0.00068 -0.00716 0.00622 -0.00091 1.95606 A4 1.89459 -0.00037 0.00607 -0.00784 -0.00176 1.89283 A5 1.88645 0.00026 0.00426 -0.00433 -0.00008 1.88637 A6 1.89133 0.00022 -0.00260 0.00380 0.00127 1.89261 A7 2.10039 0.00045 0.00197 -0.00158 0.00038 2.10077 A8 2.10462 -0.00027 -0.00146 0.00122 -0.00024 2.10438 A9 2.07806 -0.00019 -0.00049 0.00039 -0.00011 2.07796 A10 2.10424 0.00008 0.00026 -0.00017 0.00009 2.10433 A11 2.08612 0.00016 0.00116 -0.00093 0.00023 2.08635 A12 2.09283 -0.00024 -0.00142 0.00110 -0.00032 2.09251 A13 2.09463 -0.00004 0.00020 -0.00039 -0.00020 2.09444 A14 2.09110 0.00008 0.00017 -0.00000 0.00017 2.09127 A15 2.09744 -0.00003 -0.00037 0.00040 0.00003 2.09747 A16 2.09050 0.00007 -0.00036 0.00062 0.00026 2.09076 A17 2.09670 -0.00001 0.00004 -0.00007 -0.00003 2.09667 A18 2.09599 -0.00006 0.00031 -0.00054 -0.00023 2.09576 A19 2.09625 -0.00007 -0.00020 0.00008 -0.00012 2.09612 A20 2.09572 -0.00005 -0.00006 -0.00003 -0.00009 2.09563 A21 2.09119 0.00012 0.00026 -0.00005 0.00021 2.09141 A22 2.10264 0.00015 0.00060 -0.00052 0.00009 2.10273 A23 2.08808 0.00001 0.00072 -0.00072 0.00000 2.08808 A24 2.09246 -0.00016 -0.00132 0.00123 -0.00009 2.09238 A25 2.03280 -0.00003 0.00129 -0.00148 -0.00019 2.03261 A26 2.14994 -0.00014 -0.00031 0.00038 -0.00007 2.14987 A27 1.94327 0.00051 -0.00141 0.00407 0.00252 1.94579 A28 2.18709 -0.00006 0.00329 -0.00272 0.00042 2.18752 A29 1.91878 -0.00089 0.00130 -0.00208 -0.00077 1.91800 A30 1.91596 0.00017 0.00026 -0.00015 0.00011 1.91606 A31 1.91167 0.00147 0.00132 0.00101 0.00233 1.91400 A32 1.92404 0.00003 -0.00380 0.00341 -0.00039 1.92365 A33 1.87292 0.00009 0.00457 -0.00437 0.00021 1.87314 A34 1.92004 -0.00087 -0.00358 0.00211 -0.00147 1.91856 D1 -1.93684 0.00030 -0.02910 0.04542 0.01633 -1.92051 D2 1.22127 0.00018 -0.03002 0.04343 0.01341 1.23469 D3 0.14449 0.00021 -0.02156 0.03653 0.01499 0.15949 D4 -2.98058 0.00009 -0.02248 0.03454 0.01208 -2.96850 D5 2.26653 0.00019 -0.03172 0.04871 0.01696 2.28349 D6 -0.85854 0.00007 -0.03265 0.04672 0.01405 -0.84449 D7 -3.09629 0.00024 -0.00055 0.00107 0.00051 -3.09578 D8 1.07540 -0.00004 -0.00250 0.00239 -0.00011 1.07529 D9 -0.97251 -0.00024 -0.00511 0.00448 -0.00063 -0.97313 D10 -3.12482 -0.00015 -0.00058 -0.00239 -0.00296 -3.12779 D11 0.01649 -0.00016 -0.00167 -0.00112 -0.00279 0.01370 D12 0.00050 -0.00003 0.00032 -0.00042 -0.00010 0.00040 D13 -3.14137 -0.00004 -0.00077 0.00084 0.00008 -3.14129 D14 3.13268 0.00010 -0.00001 0.00219 0.00218 3.13486 D15 -0.00882 0.00013 0.00055 0.00208 0.00263 -0.00619 D16 0.00740 -0.00002 -0.00095 0.00024 -0.00070 0.00670 D17 -3.13410 0.00001 -0.00039 0.00014 -0.00025 -3.13435 D18 -0.00653 0.00006 0.00007 0.00082 0.00089 -0.00564 D19 3.13976 -0.00003 -0.00036 -0.00015 -0.00051 3.13925 D20 3.13534 0.00007 0.00116 -0.00044 0.00072 3.13605 D21 -0.00156 -0.00002 0.00073 -0.00142 -0.00068 -0.00224 D22 0.00468 -0.00004 0.00015 -0.00104 -0.00088 0.00380 D23 -3.13882 -0.00007 -0.00019 -0.00091 -0.00111 -3.13993 D24 3.14156 0.00005 0.00058 -0.00006 0.00052 -3.14110 D25 -0.00194 0.00002 0.00023 0.00006 0.00030 -0.00165 D26 0.00318 -0.00002 -0.00078 0.00086 0.00009 0.00326 D27 3.13734 -0.00001 -0.00040 0.00064 0.00023 3.13757 D28 -3.13651 0.00001 -0.00043 0.00074 0.00031 -3.13620 D29 -0.00234 0.00003 -0.00005 0.00051 0.00046 -0.00189 D30 -0.00928 0.00005 0.00118 -0.00047 0.00071 -0.00856 D31 3.13222 0.00002 0.00062 -0.00036 0.00026 3.13248 D32 3.13973 0.00004 0.00081 -0.00024 0.00057 3.14029 D33 -0.00196 0.00000 0.00025 -0.00013 0.00011 -0.00185 D34 -0.02304 0.00152 0.01633 0.01552 0.03194 0.00890 D35 -3.08702 -0.00268 -0.04375 -0.00763 -0.05146 -3.13848 D36 0.92877 0.00253 0.03696 0.01021 0.04714 0.97591 D37 3.04817 0.00211 0.03323 0.01302 0.04622 3.09440 D38 -1.12511 0.00207 0.02981 0.01616 0.04595 -1.07917 D39 -2.13321 -0.00177 -0.02472 -0.01371 -0.03841 -2.17162 D40 -0.01382 -0.00219 -0.02844 -0.01091 -0.03932 -0.05314 D41 2.09609 -0.00223 -0.03187 -0.00776 -0.03960 2.05649 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.083640 0.001800 NO RMS Displacement 0.017859 0.001200 NO Predicted change in Energy=-3.974097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053095 -0.057344 -0.018226 2 6 0 -0.038922 -0.025716 1.481897 3 6 0 1.168655 0.081333 2.174124 4 6 0 1.188108 0.094591 3.568998 5 6 0 -0.004220 0.007365 4.282808 6 6 0 -1.216140 -0.097776 3.598378 7 6 0 -1.232283 -0.119268 2.207212 8 1 0 -2.173971 -0.209482 1.679775 9 1 0 -2.145420 -0.169607 4.148787 10 1 0 0.008347 0.019014 5.364998 11 1 0 2.131443 0.175871 4.093388 12 1 0 2.096798 0.154467 1.620609 13 8 0 -0.630069 1.193054 -0.496773 14 6 0 -0.772062 1.316572 -1.828446 15 8 0 -0.455165 0.448284 -2.612746 16 6 0 -1.370846 2.644521 -2.197270 17 1 0 -0.765725 3.451884 -1.784219 18 1 0 -1.428837 2.734094 -3.277732 19 1 0 -2.367964 2.730984 -1.762953 20 1 0 0.953280 -0.149598 -0.422984 21 1 0 -0.656451 -0.877851 -0.404706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500523 0.000000 3 C 2.513624 1.396023 0.000000 4 C 3.798927 2.424060 1.395073 0.000000 5 C 4.301799 2.801322 2.414054 1.392400 0.000000 6 C 3.799228 2.422917 2.783492 2.412110 1.395797 7 C 2.519304 1.399624 2.409531 2.785407 2.415010 8 H 2.721115 2.152059 3.391475 3.868487 3.395677 9 H 4.664163 3.401521 3.865923 3.393871 2.152677 10 H 5.384116 3.883646 3.395861 2.150154 1.082325 11 H 4.661755 3.401618 2.149296 1.082346 2.150658 12 H 2.711584 2.147791 1.083133 2.150703 3.394587 13 O 1.457875 2.397914 3.406615 4.587252 4.964065 14 C 2.383580 3.646588 4.616575 5.870937 6.296907 15 O 2.673734 4.142950 5.068094 6.406201 6.924336 16 C 3.712786 4.737136 5.668164 6.804428 7.128371 17 H 3.992650 4.825915 5.547154 6.614062 7.018078 18 H 4.506569 5.674723 6.595971 7.790577 8.162496 19 H 4.022121 4.853131 5.918521 6.930073 7.039646 20 H 1.088638 2.151368 2.616235 4.006332 4.804781 21 H 1.089328 2.160265 3.301728 4.487579 4.814748 6 7 8 9 10 6 C 0.000000 7 C 1.391425 0.000000 8 H 2.147313 1.083099 0.000000 9 H 1.082437 2.146174 2.469498 0.000000 10 H 2.152662 3.395570 4.289007 2.480617 0.000000 11 H 3.395030 3.867741 4.950819 4.291151 2.479744 12 H 3.866621 3.391433 4.286657 4.949053 4.289572 13 O 4.333588 3.065352 3.014648 5.072904 6.012179 14 C 5.625656 4.308129 4.074531 6.310479 7.351077 15 O 6.281348 4.915082 4.670406 6.996934 8.002719 16 C 6.413553 5.201653 4.880760 6.985107 8.123014 17 H 6.463382 5.376088 5.233356 7.086559 7.968380 18 H 7.439463 6.185864 5.813496 8.006132 9.172455 19 H 6.170287 5.017560 4.531705 6.588749 7.988073 20 H 4.569510 3.419874 3.768936 5.522991 5.867032 21 H 4.116606 2.780134 2.663577 4.842822 5.876717 11 12 13 14 15 11 H 0.000000 12 H 2.473114 0.000000 13 O 5.452539 3.605243 0.000000 14 C 6.693255 4.634310 1.344906 0.000000 15 O 7.192843 4.951782 2.250026 1.212219 0.000000 16 C 7.611349 5.727227 2.355249 1.502672 2.415481 17 H 7.326125 5.537134 2.603504 2.135779 3.131216 18 H 8.576334 6.563408 3.278195 2.130997 2.571997 19 H 7.814729 6.166120 2.643618 2.133483 3.097041 20 H 4.678847 2.361432 2.077295 2.664917 2.671374 21 H 5.395881 3.570429 2.073118 2.618377 2.583524 16 17 18 19 20 16 C 0.000000 17 H 1.090237 0.000000 18 H 1.085718 1.784803 0.000000 19 H 1.091032 1.757077 1.782280 0.000000 20 H 4.044349 4.216469 4.705289 4.596078 0.000000 21 H 4.016311 4.545504 4.679423 4.218744 1.766896 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573716 -0.630941 -0.626803 2 6 0 -0.847881 -0.281465 -0.297412 3 6 0 -1.673085 -1.209391 0.340452 4 6 0 -3.000178 -0.894876 0.633936 5 6 0 -3.510295 0.355977 0.296406 6 6 0 -2.691311 1.290321 -0.339610 7 6 0 -1.370435 0.971253 -0.638851 8 1 0 -0.740464 1.695856 -1.140039 9 1 0 -3.084259 2.262718 -0.607390 10 1 0 -4.539134 0.602723 0.524516 11 1 0 -3.629852 -1.624281 1.126837 12 1 0 -1.276659 -2.181093 0.608441 13 8 0 1.449143 0.149457 0.239226 14 6 0 2.771604 0.002744 0.043412 15 8 0 3.239804 -0.724574 -0.805864 16 6 0 3.566412 0.851423 0.995277 17 1 0 3.287102 0.617388 2.022813 18 1 0 4.627402 0.676199 0.845673 19 1 0 3.336278 1.904696 0.827933 20 1 0 0.772715 -1.687501 -0.455888 21 1 0 0.824017 -0.396038 -1.660634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1376475 0.5037299 0.4789319 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7819856185 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.30D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001534 -0.000033 0.000198 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9061932. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1128 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1618 1337. Error on total polarization charges = 0.01564 SCF Done: E(RB3LYP) = -499.603817036 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201919 0.000755780 -0.000132109 2 6 -0.000074819 -0.000534827 0.001773657 3 6 -0.002099652 0.000195195 0.001549900 4 6 -0.001813567 0.000026979 -0.001432153 5 6 -0.000151544 0.000009199 -0.002349146 6 6 0.001816671 0.000105770 -0.001138426 7 6 0.002360214 0.000135572 0.001006301 8 1 -0.000702469 -0.000136804 -0.000316910 9 1 -0.000559930 -0.000056504 0.000417223 10 1 -0.000009027 -0.000023847 0.000743706 11 1 0.000599197 0.000006288 0.000387074 12 1 0.000718284 -0.000079580 -0.000246304 13 8 0.000385374 0.000594912 -0.000175503 14 6 -0.000229123 -0.001257325 0.000277746 15 8 0.000159346 0.000471379 -0.000108380 16 6 0.000212211 -0.000337962 0.000923255 17 1 0.000442097 0.000581456 -0.000192748 18 1 -0.000120301 0.000268956 -0.000645073 19 1 -0.000565738 -0.000107683 -0.000124501 20 1 0.000549234 -0.000166543 -0.000265799 21 1 -0.000714540 -0.000450411 0.000048187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360214 RMS 0.000814623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001799492 RMS 0.000484404 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.96D-04 DEPred=-3.97D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.2426D-01 3.8094D-01 Trust test= 9.97D-01 RLast= 1.27D-01 DXMaxT set to 3.81D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00298 0.00566 0.01471 0.01904 0.02309 Eigenvalues --- 0.02813 0.02827 0.02838 0.02850 0.02855 Eigenvalues --- 0.02860 0.02861 0.02863 0.04984 0.06504 Eigenvalues --- 0.06621 0.07330 0.07548 0.11238 0.13951 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16111 0.16648 0.21922 0.22004 Eigenvalues --- 0.22030 0.23479 0.23948 0.25000 0.25132 Eigenvalues --- 0.25520 0.29549 0.30988 0.31732 0.31840 Eigenvalues --- 0.32202 0.32213 0.32348 0.33207 0.33268 Eigenvalues --- 0.33311 0.33365 0.34106 0.36602 0.50382 Eigenvalues --- 0.50517 0.51463 0.54703 0.56192 0.56644 Eigenvalues --- 0.56908 0.98645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-9.66554326D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90828 -0.17762 -0.73066 Iteration 1 RMS(Cart)= 0.03332879 RMS(Int)= 0.00027878 Iteration 2 RMS(Cart)= 0.00043737 RMS(Int)= 0.00004327 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83558 0.00039 -0.00543 0.00449 -0.00095 2.83463 R2 2.75499 0.00009 0.01770 -0.01137 0.00633 2.76131 R3 2.05723 0.00062 -0.00074 0.00187 0.00113 2.05835 R4 2.05853 0.00072 -0.00244 0.00341 0.00096 2.05950 R5 2.63810 -0.00136 0.00191 -0.00389 -0.00197 2.63613 R6 2.64491 -0.00171 0.00261 -0.00494 -0.00233 2.64258 R7 2.63631 -0.00180 0.00217 -0.00476 -0.00259 2.63372 R8 2.04683 0.00074 -0.00057 0.00208 0.00151 2.04833 R9 2.63126 -0.00150 0.00099 -0.00346 -0.00247 2.62878 R10 2.04534 0.00071 -0.00030 0.00181 0.00151 2.04685 R11 2.63767 -0.00168 0.00211 -0.00455 -0.00244 2.63523 R12 2.04530 0.00074 -0.00033 0.00194 0.00161 2.04691 R13 2.62941 -0.00157 0.00093 -0.00354 -0.00260 2.62681 R14 2.04551 0.00070 -0.00029 0.00177 0.00148 2.04699 R15 2.04676 0.00078 -0.00048 0.00211 0.00162 2.04838 R16 2.54150 -0.00016 -0.00568 0.00342 -0.00226 2.53924 R17 2.29076 -0.00023 0.00330 -0.00228 0.00103 2.29179 R18 2.83964 0.00038 0.00133 -0.00016 0.00117 2.84080 R19 2.06025 0.00060 0.00037 0.00122 0.00159 2.06184 R20 2.05171 0.00067 -0.00117 0.00257 0.00141 2.05312 R21 2.06175 0.00046 0.00043 0.00087 0.00130 2.06305 A1 1.89001 0.00010 -0.00320 0.00193 -0.00126 1.88875 A2 1.94417 0.00013 0.00449 -0.00149 0.00295 1.94712 A3 1.95606 -0.00038 0.00789 -0.00750 0.00035 1.95641 A4 1.89283 -0.00007 -0.00900 0.00603 -0.00297 1.88986 A5 1.88637 0.00007 -0.00526 0.00296 -0.00229 1.88409 A6 1.89261 0.00015 0.00432 -0.00134 0.00288 1.89549 A7 2.10077 0.00046 -0.00205 0.00310 0.00105 2.10182 A8 2.10438 -0.00030 0.00156 -0.00217 -0.00061 2.10377 A9 2.07796 -0.00015 0.00050 -0.00090 -0.00040 2.07756 A10 2.10433 0.00006 -0.00024 0.00039 0.00015 2.10448 A11 2.08635 0.00012 -0.00120 0.00149 0.00029 2.08663 A12 2.09251 -0.00018 0.00144 -0.00188 -0.00044 2.09207 A13 2.09444 -0.00000 -0.00042 0.00030 -0.00012 2.09432 A14 2.09127 0.00005 -0.00006 0.00030 0.00024 2.09151 A15 2.09747 -0.00005 0.00048 -0.00059 -0.00012 2.09735 A16 2.09076 0.00002 0.00067 -0.00041 0.00026 2.09102 A17 2.09667 0.00001 -0.00008 0.00016 0.00008 2.09674 A18 2.09576 -0.00003 -0.00059 0.00025 -0.00034 2.09542 A19 2.09612 -0.00007 0.00014 -0.00041 -0.00027 2.09585 A20 2.09563 -0.00004 -0.00001 -0.00027 -0.00028 2.09535 A21 2.09141 0.00011 -0.00013 0.00068 0.00055 2.09196 A22 2.10273 0.00014 -0.00066 0.00104 0.00038 2.10311 A23 2.08808 -0.00000 -0.00087 0.00061 -0.00027 2.08781 A24 2.09238 -0.00014 0.00153 -0.00164 -0.00011 2.09227 A25 2.03261 -0.00005 -0.00174 0.00076 -0.00098 2.03164 A26 2.14987 0.00046 0.00031 0.00242 0.00250 2.15236 A27 1.94579 -0.00022 0.00400 -0.00371 0.00006 1.94585 A28 2.18752 -0.00024 -0.00363 0.00131 -0.00255 2.18497 A29 1.91800 0.00030 -0.00228 0.00320 0.00091 1.91891 A30 1.91606 0.00016 -0.00022 0.00012 -0.00010 1.91597 A31 1.91400 -0.00003 0.00051 0.00006 0.00057 1.91457 A32 1.92365 -0.00036 0.00427 -0.00525 -0.00097 1.92268 A33 1.87314 0.00017 -0.00538 0.00606 0.00067 1.87381 A34 1.91856 -0.00025 0.00302 -0.00408 -0.00106 1.91751 D1 -1.92051 0.00018 0.05028 0.00302 0.05330 -1.86722 D2 1.23469 0.00010 0.04876 0.00059 0.04935 1.28404 D3 0.15949 0.00023 0.03988 0.01076 0.05061 0.21009 D4 -2.96850 0.00015 0.03836 0.00833 0.04666 -2.92184 D5 2.28349 0.00026 0.05406 0.00263 0.05672 2.34021 D6 -0.84449 0.00018 0.05254 0.00020 0.05278 -0.79172 D7 -3.09578 0.00018 0.00113 0.00111 0.00225 -3.09354 D8 1.07529 -0.00000 0.00294 -0.00177 0.00117 1.07646 D9 -0.97313 -0.00019 0.00566 -0.00506 0.00059 -0.97254 D10 -3.12779 -0.00011 -0.00199 -0.00261 -0.00459 -3.13238 D11 0.01370 -0.00013 -0.00050 -0.00447 -0.00498 0.00873 D12 0.00040 -0.00003 -0.00048 -0.00023 -0.00071 -0.00031 D13 -3.14129 -0.00005 0.00100 -0.00209 -0.00109 3.14080 D14 3.13486 0.00008 0.00199 0.00165 0.00364 3.13850 D15 -0.00619 0.00011 0.00172 0.00288 0.00460 -0.00159 D16 0.00670 -0.00001 0.00051 -0.00077 -0.00026 0.00644 D17 -3.13435 0.00002 0.00024 0.00045 0.00069 -3.13366 D18 -0.00564 0.00004 0.00073 0.00036 0.00109 -0.00455 D19 3.13925 -0.00002 -0.00003 -0.00068 -0.00070 3.13855 D20 3.13605 0.00006 -0.00076 0.00223 0.00147 3.13752 D21 -0.00224 0.00000 -0.00151 0.00119 -0.00032 -0.00256 D22 0.00380 -0.00001 -0.00099 0.00050 -0.00049 0.00331 D23 -3.13993 -0.00005 -0.00077 -0.00072 -0.00149 -3.14142 D24 -3.14110 0.00005 -0.00023 0.00154 0.00131 -3.13979 D25 -0.00165 0.00001 -0.00001 0.00033 0.00031 -0.00133 D26 0.00326 -0.00003 0.00103 -0.00150 -0.00048 0.00278 D27 3.13757 -0.00002 0.00070 -0.00109 -0.00039 3.13718 D28 -3.13620 0.00001 0.00080 -0.00028 0.00052 -3.13568 D29 -0.00189 0.00002 0.00048 0.00013 0.00061 -0.00128 D30 -0.00856 0.00003 -0.00079 0.00164 0.00085 -0.00771 D31 3.13248 0.00000 -0.00052 0.00041 -0.00010 3.13238 D32 3.14029 0.00003 -0.00047 0.00123 0.00077 3.14106 D33 -0.00185 -0.00000 -0.00020 0.00001 -0.00019 -0.00204 D34 0.00890 -0.00036 0.00912 -0.01534 -0.00624 0.00265 D35 -3.13848 -0.00020 0.00656 -0.01150 -0.00491 3.13979 D36 0.97591 0.00010 -0.00221 0.00401 0.00181 0.97772 D37 3.09440 -0.00005 0.00149 -0.00038 0.00112 3.09551 D38 -1.07917 -0.00027 0.00541 -0.00531 0.00011 -1.07906 D39 -2.17162 0.00027 -0.00476 0.00795 0.00319 -2.16843 D40 -0.05314 0.00012 -0.00106 0.00357 0.00250 -0.05063 D41 2.05649 -0.00010 0.00286 -0.00136 0.00149 2.05798 Item Value Threshold Converged? Maximum Force 0.001799 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.118876 0.001800 NO RMS Displacement 0.033350 0.001200 NO Predicted change in Energy=-4.856145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073701 -0.072249 -0.017123 2 6 0 -0.050058 -0.036127 1.482279 3 6 0 1.157334 0.104993 2.166569 4 6 0 1.184158 0.127950 3.559825 5 6 0 -0.000528 0.015023 4.280173 6 6 0 -1.212169 -0.124951 3.604174 7 6 0 -1.235404 -0.154851 2.214642 8 1 0 -2.178157 -0.272388 1.692756 9 1 0 -2.136625 -0.217318 4.161147 10 1 0 0.017691 0.032759 5.363051 11 1 0 2.128745 0.235239 4.078909 12 1 0 2.081281 0.196949 1.607307 13 8 0 -0.621585 1.194897 -0.496019 14 6 0 -0.770473 1.317000 -1.825860 15 8 0 -0.478305 0.441112 -2.612150 16 6 0 -1.342434 2.657273 -2.195191 17 1 0 -0.715562 3.453617 -1.791061 18 1 0 -1.407414 2.743971 -3.276237 19 1 0 -2.334784 2.768118 -1.753821 20 1 0 0.927157 -0.189742 -0.430536 21 1 0 -0.703711 -0.875885 -0.397915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500023 0.000000 3 C 2.513040 1.394978 0.000000 4 C 3.796951 2.422066 1.393703 0.000000 5 C 4.298805 2.798800 2.411652 1.391091 0.000000 6 C 3.796403 2.420915 2.781030 2.410043 1.394504 7 C 2.517370 1.398390 2.407285 2.782763 2.412508 8 H 2.718911 2.151494 3.390046 3.866700 3.394024 9 H 4.662043 3.400431 3.864246 3.392403 2.151990 10 H 5.381974 3.881975 3.394334 2.149728 1.083176 11 H 4.660771 3.400487 2.148872 1.083146 2.150071 12 H 2.712044 2.147687 1.083931 2.149864 3.392822 13 O 1.461224 2.399109 3.382575 4.566064 4.958813 14 C 2.384751 3.646057 4.596182 5.851498 6.290597 15 O 2.676082 4.144334 5.062059 6.399619 6.921990 16 C 3.715367 4.737976 5.638077 6.775053 7.121274 17 H 3.998822 4.830731 5.512155 6.580348 7.013922 18 H 4.509070 5.675811 6.570104 7.764763 8.156337 19 H 4.024463 4.853463 5.886984 6.898425 7.031172 20 H 1.089234 2.153464 2.623891 4.011229 4.805550 21 H 1.089838 2.160459 3.316954 4.498381 4.813802 6 7 8 9 10 6 C 0.000000 7 C 1.390048 0.000000 8 H 2.146716 1.083957 0.000000 9 H 1.083222 2.145923 2.469354 0.000000 10 H 2.151993 3.393806 4.287881 2.479555 0.000000 11 H 3.393643 3.865897 4.949829 4.290100 2.479227 12 H 3.864959 3.390135 4.286069 4.948176 4.288470 13 O 4.347685 3.089705 3.060487 5.096949 6.007323 14 C 5.635565 4.325294 4.109549 6.329673 7.345129 15 O 6.285036 4.922022 4.683033 7.004364 8.001037 16 C 6.433535 5.231264 4.939380 7.021185 8.115727 17 H 6.493176 5.416358 5.306532 7.136104 7.963746 18 H 7.457137 6.211482 5.863733 8.038387 9.166182 19 H 6.191787 5.049860 4.598707 6.628646 7.979110 20 H 4.567253 3.416848 3.762735 5.520061 5.868755 21 H 4.103553 2.761891 2.628517 4.824106 5.876630 11 12 13 14 15 11 H 0.000000 12 H 2.472355 0.000000 13 O 5.423580 3.567262 0.000000 14 C 6.666481 4.601483 1.343710 0.000000 15 O 7.183966 4.941145 2.250941 1.212762 0.000000 16 C 7.568333 5.677499 2.354857 1.503289 2.414942 17 H 7.273554 5.475136 2.605338 2.137606 3.131400 18 H 8.537935 6.519763 3.278227 2.132026 2.570489 19 H 7.769125 6.116348 2.644266 2.134948 3.098096 20 H 4.686098 2.373676 2.078488 2.664422 2.670719 21 H 5.412888 3.595562 2.074730 2.617676 2.586142 16 17 18 19 20 16 C 0.000000 17 H 1.091079 0.000000 18 H 1.086462 1.785498 0.000000 19 H 1.091720 1.758742 1.782792 0.000000 20 H 4.046052 4.221802 4.706900 4.597855 0.000000 21 H 4.015143 4.548141 4.677958 4.216353 1.769629 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573072 -0.596575 -0.664046 2 6 0 -0.848707 -0.268227 -0.316483 3 6 0 -1.654835 -1.209482 0.323954 4 6 0 -2.979509 -0.911680 0.638533 5 6 0 -3.506870 0.335186 0.318612 6 6 0 -2.707661 1.282613 -0.320362 7 6 0 -1.388918 0.980494 -0.639538 8 1 0 -0.773226 1.716368 -1.143895 9 1 0 -3.115395 2.253323 -0.575010 10 1 0 -4.536055 0.569087 0.562208 11 1 0 -3.595507 -1.652565 1.133348 12 1 0 -1.244948 -2.180341 0.577595 13 8 0 1.447471 0.136568 0.248700 14 6 0 2.769095 0.005312 0.044651 15 8 0 3.242140 -0.674465 -0.841309 16 6 0 3.562137 0.804906 1.040447 17 1 0 3.286280 0.514368 2.055308 18 1 0 4.624323 0.642336 0.880034 19 1 0 3.328403 1.865613 0.930347 20 1 0 0.777102 -1.660626 -0.551806 21 1 0 0.825302 -0.299666 -1.681873 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1296714 0.5027636 0.4808854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.8554822929 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.27D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999892 -0.014610 -0.000512 -0.001338 Ang= -1.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9072363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 1227 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1219 1141. Error on total polarization charges = 0.01565 SCF Done: E(RB3LYP) = -499.603897146 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538049 0.001359563 -0.000884649 2 6 -0.000055117 -0.000451241 0.000790646 3 6 -0.000598343 0.000294227 0.000672376 4 6 -0.000285015 0.000081240 -0.000709466 5 6 -0.000313162 -0.000011084 -0.000553541 6 6 0.000467638 0.000040661 -0.000073780 7 6 0.000886549 0.000002555 -0.000061766 8 1 -0.000245810 -0.000096270 -0.000082617 9 1 -0.000133488 -0.000031142 0.000117058 10 1 0.000004668 -0.000007766 0.000196946 11 1 0.000154781 -0.000006319 0.000114745 12 1 0.000263964 -0.000112145 -0.000029774 13 8 0.000729012 -0.000653990 0.000528125 14 6 -0.000204993 -0.000782753 -0.000895202 15 8 0.000033550 0.000591002 0.000596122 16 6 0.000054589 0.000039286 0.000760420 17 1 0.000116385 0.000125904 -0.000307131 18 1 -0.000054182 0.000184821 -0.000177453 19 1 -0.000115914 -0.000129485 -0.000211240 20 1 0.000107685 -0.000269440 -0.000006080 21 1 -0.000274745 -0.000167625 0.000216259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359563 RMS 0.000425626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843864 RMS 0.000213030 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.01D-05 DEPred=-4.86D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 6.4067D-01 3.8371D-01 Trust test= 1.65D+00 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00119 0.00565 0.01475 0.01893 0.02222 Eigenvalues --- 0.02792 0.02827 0.02833 0.02845 0.02854 Eigenvalues --- 0.02857 0.02860 0.02863 0.04984 0.06513 Eigenvalues --- 0.06938 0.07326 0.07421 0.11478 0.13840 Eigenvalues --- 0.15941 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16017 0.16658 0.21936 0.21994 Eigenvalues --- 0.22027 0.23454 0.24719 0.24940 0.25027 Eigenvalues --- 0.25953 0.29516 0.30984 0.31655 0.31867 Eigenvalues --- 0.32202 0.32248 0.32523 0.33203 0.33267 Eigenvalues --- 0.33312 0.33363 0.33400 0.41732 0.50373 Eigenvalues --- 0.50511 0.51599 0.55747 0.56568 0.56661 Eigenvalues --- 0.64669 1.02353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.22080905D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.86702 -0.06297 -0.07001 Iteration 1 RMS(Cart)= 0.07804947 RMS(Int)= 0.00148005 Iteration 2 RMS(Cart)= 0.00239345 RMS(Int)= 0.00001518 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83463 0.00037 -0.00241 0.00064 -0.00177 2.83286 R2 2.76131 -0.00084 0.01453 -0.00454 0.00999 2.77130 R3 2.05835 0.00013 0.00224 -0.00182 0.00042 2.05878 R4 2.05950 0.00021 0.00173 -0.00181 -0.00008 2.05942 R5 2.63613 -0.00025 -0.00375 0.00217 -0.00158 2.63454 R6 2.64258 -0.00063 -0.00440 0.00172 -0.00268 2.63989 R7 2.63372 -0.00066 -0.00497 0.00183 -0.00314 2.63058 R8 2.04833 0.00023 0.00303 -0.00174 0.00129 2.04962 R9 2.62878 -0.00017 -0.00485 0.00284 -0.00202 2.62677 R10 2.04685 0.00019 0.00306 -0.00186 0.00120 2.04805 R11 2.63523 -0.00055 -0.00468 0.00195 -0.00273 2.63250 R12 2.04691 0.00020 0.00325 -0.00196 0.00129 2.04820 R13 2.62681 -0.00025 -0.00513 0.00279 -0.00234 2.62447 R14 2.04699 0.00018 0.00301 -0.00188 0.00113 2.04812 R15 2.04838 0.00026 0.00327 -0.00172 0.00155 2.04993 R16 2.53924 0.00025 -0.00512 0.00154 -0.00358 2.53566 R17 2.29179 -0.00081 0.00239 -0.00129 0.00110 2.29289 R18 2.84080 0.00018 0.00254 -0.00055 0.00199 2.84279 R19 2.06184 0.00005 0.00326 -0.00224 0.00102 2.06286 R20 2.05312 0.00019 0.00273 -0.00159 0.00114 2.05426 R21 2.06305 0.00001 0.00269 -0.00187 0.00082 2.06387 A1 1.88875 -0.00001 -0.00282 -0.00018 -0.00300 1.88575 A2 1.94712 0.00002 0.00639 -0.00155 0.00482 1.95194 A3 1.95641 -0.00033 0.00142 -0.00143 -0.00004 1.95637 A4 1.88986 0.00008 -0.00688 0.00225 -0.00463 1.88523 A5 1.88409 0.00018 -0.00508 0.00264 -0.00245 1.88164 A6 1.89549 0.00007 0.00624 -0.00144 0.00476 1.90025 A7 2.10182 0.00036 0.00191 0.00037 0.00226 2.10408 A8 2.10377 -0.00032 -0.00108 -0.00079 -0.00188 2.10189 A9 2.07756 -0.00004 -0.00075 0.00042 -0.00034 2.07722 A10 2.10448 0.00002 0.00028 -0.00031 -0.00003 2.10445 A11 2.08663 0.00010 0.00047 0.00012 0.00059 2.08722 A12 2.09207 -0.00011 -0.00075 0.00019 -0.00056 2.09151 A13 2.09432 0.00001 -0.00029 0.00021 -0.00007 2.09425 A14 2.09151 0.00002 0.00048 -0.00018 0.00030 2.09181 A15 2.09735 -0.00003 -0.00019 -0.00004 -0.00023 2.09712 A16 2.09102 -0.00001 0.00060 -0.00010 0.00050 2.09152 A17 2.09674 0.00000 0.00015 -0.00014 0.00000 2.09675 A18 2.09542 0.00000 -0.00075 0.00024 -0.00051 2.09490 A19 2.09585 -0.00008 -0.00053 -0.00015 -0.00068 2.09517 A20 2.09535 0.00001 -0.00057 0.00032 -0.00025 2.09510 A21 2.09196 0.00007 0.00111 -0.00017 0.00094 2.09290 A22 2.10311 0.00009 0.00070 -0.00007 0.00063 2.10375 A23 2.08781 0.00000 -0.00062 0.00006 -0.00057 2.08724 A24 2.09227 -0.00010 -0.00008 0.00001 -0.00007 2.09219 A25 2.03164 0.00011 -0.00213 0.00124 -0.00089 2.03074 A26 2.15236 -0.00011 0.00502 -0.00326 0.00168 2.15404 A27 1.94585 -0.00005 0.00062 0.00065 0.00119 1.94704 A28 2.18497 0.00016 -0.00543 0.00262 -0.00288 2.18209 A29 1.91891 0.00021 0.00156 0.00019 0.00175 1.92066 A30 1.91597 0.00013 -0.00021 0.00019 -0.00002 1.91595 A31 1.91457 -0.00006 0.00129 -0.00058 0.00070 1.91527 A32 1.92268 -0.00027 -0.00155 -0.00052 -0.00207 1.92062 A33 1.87381 0.00015 0.00084 0.00059 0.00142 1.87523 A34 1.91751 -0.00016 -0.00189 0.00013 -0.00176 1.91574 D1 -1.86722 0.00017 0.11216 0.01282 0.12499 -1.74223 D2 1.28404 0.00010 0.10398 0.01151 0.11550 1.39954 D3 0.21009 0.00028 0.10572 0.01455 0.12025 0.33035 D4 -2.92184 0.00021 0.09755 0.01324 0.11077 -2.81107 D5 2.34021 0.00014 0.11941 0.01054 0.12996 2.47017 D6 -0.79172 0.00008 0.11123 0.00923 0.12047 -0.67124 D7 -3.09354 0.00010 0.00463 -0.00302 0.00161 -3.09192 D8 1.07646 0.00003 0.00261 -0.00236 0.00024 1.07671 D9 -0.97254 -0.00019 0.00170 -0.00330 -0.00159 -0.97413 D10 -3.13238 -0.00010 -0.00951 -0.00173 -0.01125 3.13955 D11 0.00873 -0.00012 -0.01013 -0.00257 -0.01271 -0.00398 D12 -0.00031 -0.00003 -0.00147 -0.00044 -0.00191 -0.00222 D13 3.14080 -0.00006 -0.00208 -0.00129 -0.00336 3.13744 D14 3.13850 0.00007 0.00758 0.00167 0.00924 -3.13545 D15 -0.00159 0.00009 0.00948 0.00170 0.01117 0.00958 D16 0.00644 0.00000 -0.00050 0.00038 -0.00012 0.00632 D17 -3.13366 0.00003 0.00140 0.00041 0.00181 -3.13184 D18 -0.00455 0.00003 0.00228 0.00005 0.00233 -0.00223 D19 3.13855 -0.00001 -0.00143 0.00021 -0.00122 3.13732 D20 3.13752 0.00005 0.00290 0.00089 0.00378 3.14131 D21 -0.00256 0.00002 -0.00082 0.00105 0.00023 -0.00233 D22 0.00331 -0.00000 -0.00111 0.00042 -0.00069 0.00262 D23 -3.14142 -0.00003 -0.00310 0.00033 -0.00277 3.13900 D24 -3.13979 0.00004 0.00262 0.00025 0.00287 -3.13692 D25 -0.00133 0.00001 0.00063 0.00016 0.00079 -0.00054 D26 0.00278 -0.00002 -0.00085 -0.00048 -0.00133 0.00145 D27 3.13718 -0.00002 -0.00070 -0.00049 -0.00118 3.13600 D28 -3.13568 0.00000 0.00113 -0.00039 0.00074 -3.13493 D29 -0.00128 0.00000 0.00129 -0.00039 0.00089 -0.00038 D30 -0.00771 0.00002 0.00166 0.00008 0.00174 -0.00597 D31 3.13238 0.00000 -0.00024 0.00005 -0.00020 3.13218 D32 3.14106 0.00002 0.00151 0.00008 0.00160 -3.14053 D33 -0.00204 -0.00000 -0.00039 0.00005 -0.00035 -0.00238 D34 0.00265 -0.00024 -0.01015 -0.00122 -0.01137 -0.00872 D35 3.13979 -0.00016 -0.01156 -0.00078 -0.01234 3.12745 D36 0.97772 0.00010 0.00556 -0.00003 0.00553 0.98325 D37 3.09551 -0.00002 0.00451 -0.00043 0.00408 3.09959 D38 -1.07906 -0.00018 0.00285 -0.00052 0.00232 -1.07673 D39 -2.16843 0.00018 0.00415 0.00040 0.00456 -2.16387 D40 -0.05063 0.00006 0.00310 0.00001 0.00311 -0.04753 D41 2.05798 -0.00009 0.00144 -0.00008 0.00135 2.05933 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.276420 0.001800 NO RMS Displacement 0.078157 0.001200 NO Predicted change in Energy=-6.606516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124279 -0.104868 -0.015606 2 6 0 -0.076883 -0.059438 1.482041 3 6 0 1.128714 0.160792 2.146618 4 6 0 1.172825 0.205479 3.537243 5 6 0 0.007722 0.032370 4.275305 6 6 0 -1.201476 -0.188714 3.619883 7 6 0 -1.241602 -0.237617 2.232512 8 1 0 -2.183221 -0.418663 1.725248 9 1 0 -2.111060 -0.329292 4.192211 10 1 0 0.039789 0.064328 5.358219 11 1 0 2.117110 0.373475 4.041909 12 1 0 2.039321 0.296454 1.573230 13 8 0 -0.601821 1.196319 -0.494686 14 6 0 -0.764583 1.319611 -1.820873 15 8 0 -0.530130 0.427128 -2.608726 16 6 0 -1.274650 2.685714 -2.190522 17 1 0 -0.600575 3.453466 -1.806064 18 1 0 -1.355341 2.768113 -3.271455 19 1 0 -2.252864 2.850265 -1.733553 20 1 0 0.860282 -0.282134 -0.447040 21 1 0 -0.811819 -0.867397 -0.380974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499085 0.000000 3 C 2.513122 1.394141 0.000000 4 C 3.794936 2.419878 1.392042 0.000000 5 C 4.295135 2.796053 2.409237 1.390025 0.000000 6 C 3.792646 2.419047 2.778930 2.408220 1.393060 7 C 2.513975 1.396970 2.405100 2.779949 2.409711 8 H 2.714458 2.150547 3.388545 3.864703 3.392116 9 H 4.658690 3.399371 3.862742 3.390998 2.151033 10 H 5.378991 3.879908 3.392557 2.149337 1.083860 11 H 4.660050 3.399109 2.148089 1.083782 2.149499 12 H 2.714153 2.147858 1.084612 2.148591 3.390921 13 O 1.466510 2.399986 3.323184 4.515262 4.947639 14 C 2.387073 3.644715 4.546254 5.805537 6.278283 15 O 2.678059 4.144460 5.043411 6.381389 6.916285 16 C 3.720344 4.739010 5.564367 6.704402 7.105746 17 H 4.011774 4.840080 5.427323 6.499639 7.004068 18 H 4.513322 5.676726 6.505702 7.701759 8.142224 19 H 4.026788 4.851938 5.807242 6.819937 7.011216 20 H 1.089458 2.156206 2.644863 4.026160 4.808983 21 H 1.089796 2.159572 3.348367 4.521317 4.812708 6 7 8 9 10 6 C 0.000000 7 C 1.388812 0.000000 8 H 2.146238 1.084777 0.000000 9 H 1.083820 2.145876 2.469636 0.000000 10 H 2.150949 3.391633 4.286435 2.478036 0.000000 11 H 3.392223 3.863715 4.948459 4.288810 2.478610 12 H 3.863540 3.388855 4.285366 4.947352 4.286975 13 O 4.382645 3.146919 3.168138 5.154833 5.995795 14 C 5.662839 4.368345 4.196321 6.378798 7.332265 15 O 6.294881 4.938184 4.715019 7.023123 7.995538 16 C 6.482938 5.301904 5.078968 7.108384 8.098327 17 H 6.562580 5.508639 5.474332 7.250526 7.951306 18 H 7.500468 6.272240 5.983976 8.116116 9.150306 19 H 6.245004 5.127118 4.759627 6.726394 7.956817 20 H 4.560639 3.405862 3.741709 5.509424 5.873183 21 H 4.076677 2.722434 2.553091 4.784518 5.876366 11 12 13 14 15 11 H 0.000000 12 H 2.471105 0.000000 13 O 5.352602 3.472990 0.000000 14 C 6.600874 4.519808 1.341814 0.000000 15 O 7.158330 4.909980 2.250769 1.213345 0.000000 16 C 7.462820 5.554889 2.355176 1.504342 2.414625 17 H 7.146393 5.324979 2.610445 2.140200 3.131765 18 H 8.442600 6.411224 3.278532 2.133387 2.569123 19 H 7.654222 5.989959 2.645047 2.136705 3.099248 20 H 4.707451 2.409644 2.079865 2.663305 2.666305 21 H 5.447961 3.647254 2.077487 2.618882 2.591914 16 17 18 19 20 16 C 0.000000 17 H 1.091617 0.000000 18 H 1.087067 1.785147 0.000000 19 H 1.092154 1.760446 1.782537 0.000000 20 H 4.050406 4.235063 4.710659 4.599861 0.000000 21 H 4.014134 4.554707 4.676240 4.210355 1.772800 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572924 -0.475921 -0.764624 2 6 0 -0.849486 -0.218450 -0.367490 3 6 0 -1.609077 -1.219546 0.236214 4 6 0 -2.929201 -0.980183 0.607373 5 6 0 -3.499992 0.266532 0.379187 6 6 0 -2.748799 1.272790 -0.223946 7 6 0 -1.433489 1.029559 -0.597575 8 1 0 -0.853829 1.812382 -1.074987 9 1 0 -3.192147 2.244477 -0.408154 10 1 0 -4.528401 0.454697 0.665055 11 1 0 -3.510212 -1.768130 1.072292 12 1 0 -1.166163 -2.193196 0.415701 13 8 0 1.443403 0.093789 0.268986 14 6 0 2.764270 0.008126 0.048900 15 8 0 3.245270 -0.513408 -0.935401 16 6 0 3.552455 0.641056 1.162995 17 1 0 3.284447 0.184095 2.117451 18 1 0 4.616375 0.518122 0.976774 19 1 0 3.309489 1.703785 1.229147 20 1 0 0.787256 -1.541717 -0.835745 21 1 0 0.826166 -0.001339 -1.712409 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1089957 0.5006110 0.4853266 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9541025905 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998493 -0.054770 -0.001161 -0.003345 Ang= -6.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9292800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 1374 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1482 249. Error on total polarization charges = 0.01566 SCF Done: E(RB3LYP) = -499.603987397 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898312 0.002648980 -0.001660273 2 6 -0.000289473 -0.000297719 -0.000119335 3 6 0.000895796 0.000374472 -0.000194200 4 6 0.001187424 0.000218700 -0.000108595 5 6 -0.000558339 -0.000047013 0.001153407 6 6 -0.000631506 -0.000105844 0.001088349 7 6 -0.000575887 -0.000256381 -0.001125199 8 1 0.000170647 0.000021567 0.000130567 9 1 0.000181325 0.000012417 -0.000146002 10 1 0.000026481 0.000028687 -0.000236812 11 1 -0.000201632 -0.000019528 -0.000100685 12 1 -0.000122055 -0.000126840 0.000115012 13 8 0.000945585 -0.002202600 0.001832666 14 6 -0.000409265 -0.000439221 -0.002311415 15 8 -0.000028235 0.000741335 0.001011170 16 6 0.000097761 0.000227857 0.000527127 17 1 -0.000104437 -0.000204179 -0.000235025 18 1 0.000046579 0.000029221 0.000164352 19 1 0.000221533 -0.000167635 -0.000168270 20 1 -0.000123058 -0.000366856 0.000152856 21 1 0.000169070 -0.000069419 0.000230306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648980 RMS 0.000751674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307085 RMS 0.000380732 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -9.03D-05 DEPred=-6.61D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 6.4533D-01 8.9158D-01 Trust test= 1.37D+00 RLast= 2.97D-01 DXMaxT set to 6.45D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00565 0.01477 0.01889 0.02253 Eigenvalues --- 0.02783 0.02828 0.02832 0.02845 0.02855 Eigenvalues --- 0.02858 0.02861 0.02865 0.04961 0.06534 Eigenvalues --- 0.06958 0.07313 0.07375 0.11398 0.13805 Eigenvalues --- 0.15896 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16042 0.16619 0.21939 0.21993 Eigenvalues --- 0.22031 0.23438 0.24614 0.25007 0.25141 Eigenvalues --- 0.25938 0.29387 0.31055 0.31661 0.31866 Eigenvalues --- 0.32202 0.32247 0.32528 0.33200 0.33265 Eigenvalues --- 0.33286 0.33339 0.33367 0.43017 0.50372 Eigenvalues --- 0.50492 0.51657 0.55806 0.56583 0.56656 Eigenvalues --- 0.81444 1.08186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-4.70576808D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90813 1.34384 -1.18188 -0.03300 -0.03709 Iteration 1 RMS(Cart)= 0.03780351 RMS(Int)= 0.00033903 Iteration 2 RMS(Cart)= 0.00055223 RMS(Int)= 0.00001109 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83286 0.00045 -0.00130 0.00077 -0.00053 2.83234 R2 2.77130 -0.00231 0.00800 -0.00459 0.00341 2.77471 R3 2.05878 -0.00011 0.00136 -0.00106 0.00030 2.05908 R4 2.05942 -0.00014 0.00111 -0.00114 -0.00003 2.05938 R5 2.63454 0.00089 -0.00222 0.00181 -0.00041 2.63414 R6 2.63989 0.00046 -0.00254 0.00151 -0.00103 2.63886 R7 2.63058 0.00046 -0.00284 0.00159 -0.00125 2.62933 R8 2.04962 -0.00018 0.00178 -0.00125 0.00053 2.05015 R9 2.62677 0.00120 -0.00286 0.00236 -0.00050 2.62626 R10 2.04805 -0.00023 0.00180 -0.00132 0.00049 2.04854 R11 2.63250 0.00054 -0.00270 0.00165 -0.00105 2.63145 R12 2.04820 -0.00023 0.00191 -0.00139 0.00052 2.04872 R13 2.62447 0.00119 -0.00300 0.00239 -0.00062 2.62386 R14 2.04812 -0.00023 0.00177 -0.00132 0.00045 2.04858 R15 2.04993 -0.00021 0.00190 -0.00130 0.00060 2.05053 R16 2.53566 0.00104 -0.00282 0.00169 -0.00113 2.53453 R17 2.29289 -0.00121 0.00136 -0.00103 0.00034 2.29323 R18 2.84279 -0.00026 0.00139 -0.00071 0.00067 2.84347 R19 2.06286 -0.00029 0.00194 -0.00151 0.00042 2.06328 R20 2.05426 -0.00016 0.00161 -0.00113 0.00048 2.05474 R21 2.06387 -0.00029 0.00160 -0.00127 0.00033 2.06420 A1 1.88575 -0.00011 -0.00146 0.00015 -0.00131 1.88444 A2 1.95194 -0.00012 0.00351 -0.00163 0.00185 1.95380 A3 1.95637 -0.00017 0.00082 -0.00091 -0.00012 1.95625 A4 1.88523 0.00022 -0.00379 0.00193 -0.00186 1.88337 A5 1.88164 0.00028 -0.00291 0.00239 -0.00052 1.88111 A6 1.90025 -0.00007 0.00342 -0.00162 0.00175 1.90201 A7 2.10408 -0.00002 0.00101 -0.00024 0.00074 2.10482 A8 2.10189 -0.00005 -0.00051 -0.00010 -0.00064 2.10124 A9 2.07722 0.00008 -0.00044 0.00035 -0.00011 2.07711 A10 2.10445 -0.00001 0.00018 -0.00021 -0.00002 2.10443 A11 2.08722 0.00002 0.00025 -0.00001 0.00024 2.08746 A12 2.09151 -0.00002 -0.00043 0.00022 -0.00021 2.09130 A13 2.09425 0.00003 -0.00017 0.00015 -0.00001 2.09423 A14 2.09181 -0.00001 0.00027 -0.00014 0.00013 2.09195 A15 2.09712 -0.00002 -0.00010 -0.00001 -0.00012 2.09700 A16 2.09152 -0.00005 0.00032 -0.00012 0.00020 2.09172 A17 2.09675 -0.00002 0.00009 -0.00014 -0.00005 2.09670 A18 2.09490 0.00006 -0.00042 0.00027 -0.00015 2.09475 A19 2.09517 -0.00005 -0.00027 -0.00002 -0.00029 2.09488 A20 2.09510 0.00006 -0.00033 0.00027 -0.00006 2.09504 A21 2.09290 -0.00000 0.00061 -0.00025 0.00036 2.09325 A22 2.10375 -0.00000 0.00039 -0.00015 0.00024 2.10399 A23 2.08724 0.00004 -0.00033 0.00014 -0.00020 2.08704 A24 2.09219 -0.00003 -0.00006 0.00002 -0.00004 2.09215 A25 2.03074 0.00023 -0.00123 0.00099 -0.00024 2.03050 A26 2.15404 -0.00025 0.00298 -0.00221 0.00074 2.15478 A27 1.94704 -0.00022 0.00023 0.00006 0.00026 1.94729 A28 2.18209 0.00047 -0.00310 0.00214 -0.00100 2.18109 A29 1.92066 0.00004 0.00084 -0.00024 0.00060 1.92126 A30 1.91595 0.00002 -0.00013 0.00005 -0.00007 1.91587 A31 1.91527 -0.00012 0.00073 -0.00045 0.00027 1.91554 A32 1.92062 -0.00008 -0.00082 -0.00004 -0.00086 1.91976 A33 1.87523 0.00013 0.00044 0.00030 0.00074 1.87597 A34 1.91574 0.00001 -0.00104 0.00038 -0.00066 1.91508 D1 -1.74223 0.00014 0.05819 0.00076 0.05895 -1.68328 D2 1.39954 0.00011 0.05397 0.00050 0.05447 1.45400 D3 0.33035 0.00028 0.05469 0.00226 0.05693 0.38728 D4 -2.81107 0.00024 0.05048 0.00199 0.05245 -2.75863 D5 2.47017 -0.00004 0.06223 -0.00174 0.06051 2.53068 D6 -0.67124 -0.00007 0.05801 -0.00200 0.05602 -0.61522 D7 -3.09192 -0.00005 0.00274 -0.00309 -0.00035 -3.09227 D8 1.07671 0.00003 0.00159 -0.00233 -0.00075 1.07596 D9 -0.97413 -0.00015 0.00116 -0.00272 -0.00155 -0.97568 D10 3.13955 -0.00008 -0.00489 -0.00065 -0.00555 3.13400 D11 -0.00398 -0.00008 -0.00515 -0.00091 -0.00607 -0.01005 D12 -0.00222 -0.00004 -0.00074 -0.00039 -0.00113 -0.00334 D13 3.13744 -0.00005 -0.00100 -0.00065 -0.00165 3.13579 D14 -3.13545 0.00005 0.00387 0.00060 0.00446 -3.13099 D15 0.00958 0.00005 0.00488 0.00026 0.00512 0.01470 D16 0.00632 0.00002 -0.00030 0.00034 0.00004 0.00636 D17 -3.13184 0.00001 0.00071 -0.00000 0.00071 -3.13113 D18 -0.00223 0.00002 0.00120 0.00003 0.00123 -0.00099 D19 3.13732 0.00002 -0.00078 0.00052 -0.00027 3.13705 D20 3.14131 0.00003 0.00147 0.00029 0.00176 -3.14012 D21 -0.00233 0.00003 -0.00052 0.00078 0.00026 -0.00207 D22 0.00262 0.00001 -0.00062 0.00037 -0.00024 0.00238 D23 3.13900 0.00001 -0.00167 0.00057 -0.00110 3.13791 D24 -3.13692 0.00001 0.00138 -0.00011 0.00126 -3.13566 D25 -0.00054 0.00001 0.00032 0.00009 0.00041 -0.00013 D26 0.00145 -0.00003 -0.00042 -0.00042 -0.00084 0.00061 D27 3.13600 -0.00001 -0.00033 -0.00018 -0.00051 3.13549 D28 -3.13493 -0.00003 0.00063 -0.00062 0.00001 -3.13492 D29 -0.00038 -0.00001 0.00072 -0.00038 0.00034 -0.00004 D30 -0.00597 0.00002 0.00088 0.00006 0.00094 -0.00503 D31 3.13218 0.00003 -0.00013 0.00041 0.00027 3.13245 D32 -3.14053 -0.00000 0.00080 -0.00018 0.00062 -3.13991 D33 -0.00238 0.00001 -0.00021 0.00016 -0.00005 -0.00243 D34 -0.00872 -0.00001 -0.00554 0.00221 -0.00333 -0.01205 D35 3.12745 0.00014 -0.00592 0.00240 -0.00352 3.12393 D36 0.98325 -0.00001 0.00277 -0.00032 0.00245 0.98570 D37 3.09959 -0.00008 0.00221 -0.00049 0.00172 3.10131 D38 -1.07673 -0.00013 0.00130 -0.00027 0.00103 -1.07570 D39 -2.16387 0.00013 0.00241 -0.00015 0.00227 -2.16160 D40 -0.04753 0.00007 0.00185 -0.00031 0.00154 -0.04599 D41 2.05933 0.00002 0.00094 -0.00010 0.00084 2.06018 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.131362 0.001800 NO RMS Displacement 0.037814 0.001200 NO Predicted change in Energy=-1.380663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149448 -0.119057 -0.014884 2 6 0 -0.090303 -0.069867 1.481948 3 6 0 1.113141 0.187985 2.136367 4 6 0 1.165740 0.242463 3.525686 5 6 0 0.011642 0.040064 4.273030 6 6 0 -1.194889 -0.219805 3.628189 7 6 0 -1.243472 -0.277071 2.241735 8 1 0 -2.183307 -0.488177 1.742161 9 1 0 -2.095882 -0.383772 4.208285 10 1 0 0.050667 0.078611 5.355777 11 1 0 2.108693 0.439653 4.022773 12 1 0 2.015995 0.345038 1.555694 13 8 0 -0.593926 1.195742 -0.494141 14 6 0 -0.762371 1.320477 -1.818879 15 8 0 -0.555775 0.421319 -2.607214 16 6 0 -1.240992 2.698337 -2.188393 17 1 0 -0.544514 3.450467 -1.812444 18 1 0 -1.328424 2.779798 -3.269128 19 1 0 -2.211465 2.888745 -1.724597 20 1 0 0.826363 -0.323595 -0.454454 21 1 0 -0.862017 -0.861962 -0.372589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498807 0.000000 3 C 2.513222 1.393926 0.000000 4 C 3.794213 2.419103 1.391382 0.000000 5 C 4.293888 2.795106 2.408425 1.389759 0.000000 6 C 3.791448 2.418459 2.778278 2.407648 1.392504 7 C 2.512805 1.396427 2.404372 2.778983 2.408743 8 H 2.712939 2.150200 3.388091 3.864054 3.391480 9 H 4.657664 3.399088 3.862329 3.390618 2.150695 10 H 5.378022 3.879236 3.391964 2.149295 1.084136 11 H 4.659832 3.398674 2.147787 1.084038 2.149400 12 H 2.715004 2.148041 1.084893 2.148098 3.390333 13 O 1.468313 2.400068 3.293815 4.490453 4.942491 14 C 2.387955 3.644199 4.521510 5.783088 6.272950 15 O 2.679045 4.144776 5.034012 6.372446 6.914121 16 C 3.722004 4.739033 5.526966 6.668911 7.098273 17 H 4.016067 4.842734 5.383746 6.458474 6.998082 18 H 4.514803 5.676817 6.472875 7.669969 8.135482 19 H 4.027642 4.851252 5.766641 6.780398 7.002051 20 H 1.089617 2.157384 2.656371 4.034490 4.810938 21 H 1.089777 2.159228 3.361324 4.530795 4.812349 6 7 8 9 10 6 C 0.000000 7 C 1.388486 0.000000 8 H 2.146182 1.085095 0.000000 9 H 1.084060 2.145997 2.469881 0.000000 10 H 2.150586 3.390952 4.286036 2.477541 0.000000 11 H 3.391789 3.863003 4.948062 4.288461 2.478452 12 H 3.863167 3.388480 4.285225 4.947215 4.286505 13 O 4.399833 3.174288 3.219124 5.183005 5.990410 14 C 5.677155 4.390012 4.239256 6.403860 7.326592 15 O 6.300774 4.947018 4.732135 7.033571 7.993400 16 C 6.507711 5.336581 5.146949 7.151763 8.089860 17 H 6.595026 5.551527 5.552817 7.304609 7.943994 18 H 7.522528 6.302482 6.043468 8.155297 9.142608 19 H 6.272865 5.166352 4.839712 6.776564 7.946433 20 H 4.556776 3.399385 3.729654 5.503115 5.875564 21 H 4.065636 2.705975 2.521446 4.768175 5.876380 11 12 13 14 15 11 H 0.000000 12 H 2.470632 0.000000 13 O 5.317737 3.425961 0.000000 14 C 6.568391 4.478677 1.341218 0.000000 15 O 7.145379 4.893835 2.250836 1.213523 0.000000 16 C 7.409495 5.492192 2.355202 1.504698 2.414486 17 H 7.081967 5.248262 2.612308 2.141112 3.131696 18 H 8.394157 6.355478 3.278609 2.133836 2.568568 19 H 7.595662 5.924709 2.645131 2.137341 3.099760 20 H 4.719372 2.429607 2.080188 2.662462 2.664503 21 H 5.462465 3.668525 2.078651 2.620062 2.595023 16 17 18 19 20 16 C 0.000000 17 H 1.091842 0.000000 18 H 1.087322 1.785004 0.000000 19 H 1.092327 1.761242 1.782472 0.000000 20 H 4.051244 4.238748 4.711321 4.600086 0.000000 21 H 4.014535 4.557525 4.676525 4.209126 1.774026 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572984 -0.381800 -0.819731 2 6 0 -0.849821 -0.176916 -0.395380 3 6 0 -1.586099 -1.227748 0.149300 4 6 0 -2.904049 -1.034709 0.551404 5 6 0 -3.496839 0.214583 0.412480 6 6 0 -2.769759 1.269967 -0.132117 7 6 0 -1.455874 1.073286 -0.535746 8 1 0 -0.894390 1.895254 -0.967642 9 1 0 -3.230917 2.244282 -0.247135 10 1 0 -4.524697 0.366686 0.721871 11 1 0 -3.467281 -1.861139 0.969639 12 1 0 -1.126485 -2.204472 0.257729 13 8 0 1.441485 0.063204 0.277365 14 6 0 2.762254 0.007637 0.050767 15 8 0 3.246798 -0.394574 -0.986576 16 6 0 3.547805 0.509601 1.231893 17 1 0 3.282605 -0.057099 2.126677 18 1 0 4.612491 0.413749 1.033085 19 1 0 3.300930 1.556655 1.421386 20 1 0 0.792257 -1.430881 -1.016232 21 1 0 0.825623 0.204512 -1.702922 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1002597 0.4997050 0.4872786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9994395243 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.23D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 -0.044865 -0.000470 -0.001722 Ang= -5.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9282243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 1527 3. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1041 844. Error on total polarization charges = 0.01571 SCF Done: E(RB3LYP) = -499.603994997 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000932004 0.003093823 -0.001898351 2 6 -0.000459027 -0.000212183 -0.000433962 3 6 0.001425844 0.000423023 -0.000541357 4 6 0.001681010 0.000303633 0.000107721 5 6 -0.000631925 -0.000074840 0.001758542 6 6 -0.000967736 -0.000193210 0.001525025 7 6 -0.001066208 -0.000407983 -0.001500316 8 1 0.000339178 0.000104829 0.000221451 9 1 0.000296973 0.000037936 -0.000256636 10 1 0.000029154 0.000045283 -0.000410042 11 1 -0.000348750 -0.000039178 -0.000182702 12 1 -0.000253836 -0.000117456 0.000181310 13 8 0.000947699 -0.002773802 0.002225664 14 6 -0.000471457 -0.000270138 -0.002753788 15 8 -0.000019576 0.000750590 0.001175376 16 6 0.000109871 0.000298789 0.000396034 17 1 -0.000233457 -0.000324479 -0.000198880 18 1 0.000078285 -0.000017602 0.000307532 19 1 0.000366518 -0.000182974 -0.000151672 20 1 -0.000232472 -0.000392166 0.000217171 21 1 0.000341917 -0.000051894 0.000211879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093823 RMS 0.000939280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002819099 RMS 0.000496801 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -7.60D-06 DEPred=-1.38D-05 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.0853D+00 4.1833D-01 Trust test= 5.50D-01 RLast= 1.39D-01 DXMaxT set to 6.45D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00079 0.00565 0.01480 0.01901 0.02248 Eigenvalues --- 0.02801 0.02828 0.02831 0.02845 0.02855 Eigenvalues --- 0.02859 0.02861 0.02867 0.04964 0.06537 Eigenvalues --- 0.06922 0.07323 0.07401 0.11349 0.13807 Eigenvalues --- 0.15848 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16045 0.16609 0.21935 0.21994 Eigenvalues --- 0.22032 0.23417 0.24507 0.25014 0.25346 Eigenvalues --- 0.25934 0.29158 0.31064 0.31648 0.31867 Eigenvalues --- 0.32203 0.32247 0.32532 0.33170 0.33226 Eigenvalues --- 0.33268 0.33334 0.33375 0.43197 0.50369 Eigenvalues --- 0.50494 0.51649 0.55723 0.56583 0.56655 Eigenvalues --- 0.85533 1.10688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.62286879D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74077 -1.23894 1.39539 -0.91512 -0.01060 RFO-DIIS coefs: 0.02851 Iteration 1 RMS(Cart)= 0.01875259 RMS(Int)= 0.00007838 Iteration 2 RMS(Cart)= 0.00013372 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83234 0.00047 -0.00014 0.00055 0.00041 2.83274 R2 2.77471 -0.00282 0.00260 -0.00365 -0.00105 2.77366 R3 2.05908 -0.00022 0.00107 -0.00090 0.00017 2.05925 R4 2.05938 -0.00026 0.00099 -0.00099 -0.00000 2.05938 R5 2.63414 0.00129 -0.00135 0.00167 0.00032 2.63446 R6 2.63886 0.00081 -0.00161 0.00131 -0.00030 2.63856 R7 2.62933 0.00085 -0.00177 0.00144 -0.00033 2.62900 R8 2.05015 -0.00033 0.00115 -0.00103 0.00012 2.05027 R9 2.62626 0.00165 -0.00163 0.00206 0.00044 2.62670 R10 2.04854 -0.00039 0.00115 -0.00115 0.00001 2.04854 R11 2.63145 0.00087 -0.00169 0.00141 -0.00028 2.63117 R12 2.04872 -0.00041 0.00122 -0.00120 0.00002 2.04874 R13 2.62386 0.00169 -0.00167 0.00214 0.00047 2.62432 R14 2.04858 -0.00039 0.00114 -0.00113 0.00001 2.04859 R15 2.05053 -0.00042 0.00118 -0.00119 -0.00002 2.05052 R16 2.53453 0.00126 -0.00088 0.00129 0.00041 2.53494 R17 2.29323 -0.00132 0.00050 -0.00079 -0.00029 2.29294 R18 2.84347 -0.00040 0.00053 -0.00051 0.00002 2.84349 R19 2.06328 -0.00044 0.00124 -0.00132 -0.00008 2.06320 R20 2.05474 -0.00031 0.00111 -0.00103 0.00008 2.05482 R21 2.06420 -0.00042 0.00100 -0.00111 -0.00010 2.06409 A1 1.88444 -0.00010 -0.00048 0.00028 -0.00020 1.88424 A2 1.95380 -0.00019 0.00147 -0.00139 0.00007 1.95387 A3 1.95625 -0.00010 -0.00008 -0.00047 -0.00056 1.95569 A4 1.88337 0.00027 -0.00142 0.00146 0.00005 1.88342 A5 1.88111 0.00029 -0.00102 0.00187 0.00085 1.88196 A6 1.90201 -0.00013 0.00137 -0.00150 -0.00014 1.90186 A7 2.10482 -0.00019 0.00044 -0.00048 -0.00004 2.10478 A8 2.10124 0.00008 -0.00015 0.00020 0.00005 2.10129 A9 2.07711 0.00010 -0.00029 0.00028 -0.00001 2.07710 A10 2.10443 -0.00003 0.00014 -0.00021 -0.00007 2.10436 A11 2.08746 0.00002 0.00019 0.00005 0.00024 2.08770 A12 2.09130 0.00001 -0.00033 0.00016 -0.00017 2.09112 A13 2.09423 0.00005 -0.00007 0.00019 0.00012 2.09435 A14 2.09195 -0.00003 0.00017 -0.00015 0.00002 2.09196 A15 2.09700 -0.00003 -0.00010 -0.00004 -0.00014 2.09687 A16 2.09172 -0.00007 0.00011 -0.00015 -0.00004 2.09168 A17 2.09670 -0.00002 0.00003 -0.00013 -0.00010 2.09660 A18 2.09475 0.00009 -0.00015 0.00028 0.00013 2.09489 A19 2.09488 -0.00003 -0.00013 0.00001 -0.00011 2.09476 A20 2.09504 0.00008 -0.00017 0.00028 0.00010 2.09514 A21 2.09325 -0.00004 0.00030 -0.00029 0.00001 2.09327 A22 2.10399 -0.00003 0.00023 -0.00012 0.00011 2.10410 A23 2.08704 0.00005 -0.00007 0.00013 0.00005 2.08710 A24 2.09215 -0.00002 -0.00016 -0.00001 -0.00017 2.09198 A25 2.03050 0.00023 -0.00055 0.00065 0.00011 2.03061 A26 2.15478 -0.00037 0.00194 -0.00214 -0.00021 2.15457 A27 1.94729 -0.00025 -0.00046 0.00020 -0.00027 1.94702 A28 2.18109 0.00062 -0.00144 0.00194 0.00048 2.18158 A29 1.92126 -0.00001 0.00046 -0.00025 0.00020 1.92147 A30 1.91587 0.00000 -0.00012 0.00023 0.00011 1.91598 A31 1.91554 -0.00014 0.00038 -0.00043 -0.00005 1.91548 A32 1.91976 -0.00002 -0.00065 0.00014 -0.00051 1.91925 A33 1.87597 0.00010 0.00065 -0.00015 0.00050 1.87647 A34 1.91508 0.00007 -0.00070 0.00045 -0.00025 1.91483 D1 -1.68328 0.00011 0.02755 0.00023 0.02779 -1.65549 D2 1.45400 0.00010 0.02542 0.00092 0.02634 1.48034 D3 0.38728 0.00026 0.02638 0.00138 0.02776 0.41503 D4 -2.75863 0.00026 0.02425 0.00207 0.02631 -2.73232 D5 2.53068 -0.00013 0.02916 -0.00196 0.02720 2.55789 D6 -0.61522 -0.00013 0.02703 -0.00128 0.02576 -0.58946 D7 -3.09227 -0.00012 0.00092 -0.00377 -0.00285 -3.09512 D8 1.07596 0.00001 0.00025 -0.00310 -0.00284 1.07312 D9 -0.97568 -0.00013 -0.00005 -0.00310 -0.00315 -0.97883 D10 3.13400 -0.00004 -0.00260 0.00045 -0.00215 3.13184 D11 -0.01005 -0.00004 -0.00266 0.00027 -0.00239 -0.01245 D12 -0.00334 -0.00003 -0.00050 -0.00023 -0.00073 -0.00407 D13 3.13579 -0.00004 -0.00056 -0.00040 -0.00096 3.13483 D14 -3.13099 0.00002 0.00193 -0.00048 0.00145 -3.12954 D15 0.01470 0.00000 0.00233 -0.00088 0.00145 0.01615 D16 0.00636 0.00001 -0.00018 0.00020 0.00002 0.00638 D17 -3.13113 -0.00000 0.00023 -0.00021 0.00002 -3.13111 D18 -0.00099 0.00002 0.00072 0.00001 0.00073 -0.00027 D19 3.13705 0.00003 -0.00023 0.00048 0.00025 3.13731 D20 -3.14012 0.00002 0.00078 0.00019 0.00096 -3.13916 D21 -0.00207 0.00003 -0.00017 0.00066 0.00049 -0.00158 D22 0.00238 0.00002 -0.00025 0.00023 -0.00002 0.00236 D23 3.13791 0.00002 -0.00075 0.00064 -0.00011 3.13779 D24 -3.13566 0.00000 0.00070 -0.00024 0.00046 -3.13520 D25 -0.00013 0.00001 0.00019 0.00017 0.00036 0.00023 D26 0.00061 -0.00003 -0.00042 -0.00026 -0.00068 -0.00007 D27 3.13549 -0.00001 -0.00016 0.00002 -0.00015 3.13534 D28 -3.13492 -0.00004 0.00008 -0.00067 -0.00059 -3.13550 D29 -0.00004 -0.00001 0.00034 -0.00039 -0.00005 -0.00009 D30 -0.00503 0.00002 0.00064 0.00004 0.00068 -0.00435 D31 3.13245 0.00004 0.00023 0.00045 0.00068 3.13313 D32 -3.13991 -0.00001 0.00038 -0.00023 0.00015 -3.13977 D33 -0.00243 0.00001 -0.00003 0.00017 0.00015 -0.00229 D34 -0.01205 0.00006 -0.00220 0.00154 -0.00065 -0.01270 D35 3.12393 0.00022 -0.00202 0.00168 -0.00034 3.12359 D36 0.98570 -0.00006 0.00159 -0.00071 0.00088 0.98659 D37 3.10131 -0.00010 0.00100 -0.00055 0.00045 3.10176 D38 -1.07570 -0.00009 0.00030 -0.00012 0.00018 -1.07553 D39 -2.16160 0.00010 0.00178 -0.00058 0.00120 -2.16041 D40 -0.04599 0.00007 0.00119 -0.00042 0.00077 -0.04523 D41 2.06018 0.00007 0.00048 0.00001 0.00049 2.06067 Item Value Threshold Converged? Maximum Force 0.002819 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.062492 0.001800 NO RMS Displacement 0.018751 0.001200 NO Predicted change in Energy=-1.434989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163400 -0.124736 -0.014757 2 6 0 -0.098084 -0.073965 1.481981 3 6 0 1.104598 0.201954 2.130766 4 6 0 1.162207 0.260367 3.519552 5 6 0 0.014190 0.042998 4.272468 6 6 0 -1.191068 -0.235731 3.633468 7 6 0 -1.244754 -0.296054 2.247085 8 1 0 -2.183714 -0.521247 1.752055 9 1 0 -2.087148 -0.411521 4.217708 10 1 0 0.057432 0.084533 5.354955 11 1 0 2.104362 0.471880 4.012250 12 1 0 2.002983 0.369864 1.546098 13 8 0 -0.592374 1.194577 -0.494040 14 6 0 -0.760944 1.320777 -1.818843 15 8 0 -0.565523 0.418991 -2.606791 16 6 0 -1.223781 2.704136 -2.187966 17 1 0 -0.517709 3.448147 -1.813893 18 1 0 -1.312097 2.786446 -3.268605 19 1 0 -2.191222 2.906027 -1.722825 20 1 0 0.808098 -0.342619 -0.457682 21 1 0 -0.886593 -0.859431 -0.368066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499022 0.000000 3 C 2.513526 1.394094 0.000000 4 C 3.794322 2.419051 1.391207 0.000000 5 C 4.294179 2.795194 2.408556 1.389991 0.000000 6 C 3.791829 2.418612 2.778446 2.407695 1.392357 7 C 2.512888 1.396267 2.404370 2.778891 2.408749 8 H 2.713026 2.150082 3.388132 3.863956 3.391407 9 H 4.657983 3.399195 3.862501 3.390746 2.150629 10 H 5.378323 3.879335 3.392011 2.149453 1.084146 11 H 4.659987 3.398674 2.147643 1.084041 2.149528 12 H 2.715532 2.148390 1.084955 2.147887 3.390463 13 O 1.467760 2.399620 3.279424 4.478864 4.941018 14 C 2.387739 3.644191 4.509039 5.772473 6.271972 15 O 2.678802 4.144823 5.028007 6.367283 6.913873 16 C 3.721527 4.738517 5.507605 6.651369 7.095875 17 H 4.015958 4.841915 5.360036 6.436590 6.994408 18 H 4.514645 5.676605 6.455481 7.653910 8.133470 19 H 4.026796 4.851016 5.746704 6.762213 7.000309 20 H 1.089709 2.157692 2.661680 4.038240 4.811789 21 H 1.089776 2.159022 3.366830 4.534877 4.812520 6 7 8 9 10 6 C 0.000000 7 C 1.388733 0.000000 8 H 2.146295 1.085087 0.000000 9 H 1.084065 2.146233 2.469982 0.000000 10 H 2.150544 3.391075 4.286093 2.477624 0.000000 11 H 3.391762 3.862915 4.947968 4.288516 2.478471 12 H 3.863396 3.388603 4.285432 4.947448 4.286488 13 O 4.409142 3.187686 3.243663 5.197544 5.988755 14 C 5.686425 4.402271 4.262469 6.418694 7.325396 15 O 6.305617 4.953055 4.743640 7.041227 7.993080 16 C 6.521732 5.354554 5.181537 7.175331 8.086995 17 H 6.610455 5.571281 5.589959 7.330783 7.939588 18 H 7.535703 6.318954 6.075160 8.177566 9.140117 19 H 6.289740 5.187418 4.880681 6.804917 7.944322 20 H 4.554735 3.395900 3.723679 5.499679 5.876454 21 H 4.061279 2.699017 2.508347 4.761437 5.876668 11 12 13 14 15 11 H 0.000000 12 H 2.470343 0.000000 13 O 5.301069 3.402674 0.000000 14 C 6.552271 4.457169 1.341435 0.000000 15 O 7.137422 4.883248 2.250771 1.213371 0.000000 16 C 7.382560 5.459310 2.355171 1.504710 2.414665 17 H 7.048217 5.207615 2.612693 2.141236 3.131575 18 H 8.369007 6.325424 3.278760 2.133955 2.569089 19 H 7.567576 5.891463 2.644861 2.137272 3.099942 20 H 4.724829 2.439368 2.079811 2.661116 2.661869 21 H 5.468581 3.677613 2.078794 2.621803 2.597948 16 17 18 19 20 16 C 0.000000 17 H 1.091797 0.000000 18 H 1.087362 1.784681 0.000000 19 H 1.092272 1.761486 1.782301 0.000000 20 H 4.050324 4.238747 4.710368 4.598935 0.000000 21 H 4.015562 4.558697 4.678312 4.209050 1.774008 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573703 -0.319775 -0.846431 2 6 0 -0.849697 -0.148588 -0.408604 3 6 0 -1.573787 -1.230642 0.089743 4 6 0 -2.891112 -1.068690 0.506735 5 6 0 -3.496192 0.180253 0.428676 6 6 0 -2.781790 1.266351 -0.070003 7 6 0 -1.467837 1.100876 -0.488006 8 1 0 -0.916050 1.947331 -0.883551 9 1 0 -3.252406 2.240584 -0.137726 10 1 0 -4.523783 0.308073 0.749755 11 1 0 -3.444743 -1.918853 0.888655 12 1 0 -1.105173 -2.207327 0.149878 13 8 0 1.440769 0.046444 0.279800 14 6 0 2.762013 0.006611 0.051382 15 8 0 3.247450 -0.322288 -1.010901 16 6 0 3.545883 0.424434 1.265928 17 1 0 3.280191 -0.204013 2.118268 18 1 0 4.610920 0.343091 1.062367 19 1 0 3.298608 1.455550 1.528059 20 1 0 0.794996 -1.351626 -1.118052 21 1 0 0.824580 0.328964 -1.685365 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0971679 0.4992602 0.4880160 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.0066381818 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.23D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999578 -0.029043 -0.000196 -0.000938 Ang= -3.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9219027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1449 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 5.26D-15 for 1217 1197. Error on total polarization charges = 0.01572 SCF Done: E(RB3LYP) = -499.604013998 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792075 0.002841089 -0.001704575 2 6 -0.000461057 -0.000185113 -0.000524347 3 6 0.001437162 0.000405555 -0.000582021 4 6 0.001631099 0.000299760 0.000162041 5 6 -0.000573387 -0.000075369 0.001723502 6 6 -0.000936667 -0.000187728 0.001473388 7 6 -0.001087803 -0.000395013 -0.001411510 8 1 0.000369491 0.000125879 0.000204371 9 1 0.000297453 0.000038481 -0.000266746 10 1 0.000023234 0.000036396 -0.000417517 11 1 -0.000348126 -0.000043117 -0.000175656 12 1 -0.000288260 -0.000107165 0.000175484 13 8 0.000791872 -0.002608462 0.002071915 14 6 -0.000421007 -0.000152258 -0.002528583 15 8 -0.000027666 0.000651092 0.001048653 16 6 0.000114613 0.000266477 0.000252484 17 1 -0.000231349 -0.000310426 -0.000138882 18 1 0.000080512 -0.000052956 0.000314425 19 1 0.000353294 -0.000156250 -0.000116963 20 1 -0.000253446 -0.000346110 0.000243398 21 1 0.000322114 -0.000044764 0.000197140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841089 RMS 0.000880306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606048 RMS 0.000469680 Search for a local minimum. Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.90D-05 DEPred=-1.43D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 1.0853D+00 1.9869D-01 Trust test= 1.32D+00 RLast= 6.62D-02 DXMaxT set to 6.45D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00055 0.00567 0.01430 0.01931 0.02349 Eigenvalues --- 0.02818 0.02828 0.02841 0.02852 0.02857 Eigenvalues --- 0.02860 0.02863 0.02946 0.04956 0.06201 Eigenvalues --- 0.06586 0.07334 0.07499 0.10938 0.13874 Eigenvalues --- 0.15872 0.15999 0.16000 0.16002 0.16002 Eigenvalues --- 0.16027 0.16123 0.16602 0.21609 0.22000 Eigenvalues --- 0.22057 0.23199 0.23640 0.25029 0.25186 Eigenvalues --- 0.25777 0.28042 0.31069 0.31628 0.31876 Eigenvalues --- 0.32203 0.32261 0.32555 0.32900 0.33210 Eigenvalues --- 0.33269 0.33349 0.33383 0.39691 0.50440 Eigenvalues --- 0.50492 0.51476 0.55637 0.56585 0.56661 Eigenvalues --- 0.65824 0.99159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.13808124D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.82138 -0.46120 0.28258 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08380042 RMS(Int)= 0.00151338 Iteration 2 RMS(Cart)= 0.00264944 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83274 0.00036 0.00122 0.00130 0.00252 2.83526 R2 2.77366 -0.00261 -0.00430 -0.00725 -0.01156 2.76211 R3 2.05925 -0.00025 0.00028 0.00008 0.00036 2.05961 R4 2.05938 -0.00025 0.00001 0.00020 0.00021 2.05959 R5 2.63446 0.00127 0.00101 0.00211 0.00311 2.63757 R6 2.63856 0.00077 -0.00003 -0.00092 -0.00096 2.63760 R7 2.62900 0.00088 0.00000 -0.00024 -0.00024 2.62876 R8 2.05027 -0.00035 -0.00003 -0.00020 -0.00023 2.05003 R9 2.62670 0.00159 0.00136 0.00264 0.00400 2.63070 R10 2.04854 -0.00039 -0.00024 -0.00033 -0.00057 2.04797 R11 2.63117 0.00086 0.00003 -0.00045 -0.00043 2.63075 R12 2.04874 -0.00041 -0.00023 -0.00048 -0.00071 2.04803 R13 2.62432 0.00162 0.00148 0.00262 0.00411 2.62843 R14 2.04859 -0.00040 -0.00022 -0.00045 -0.00067 2.04791 R15 2.05052 -0.00044 -0.00036 -0.00084 -0.00120 2.04932 R16 2.53494 0.00119 0.00163 0.00297 0.00460 2.53954 R17 2.29294 -0.00117 -0.00083 -0.00145 -0.00228 2.29066 R18 2.84349 -0.00040 -0.00040 -0.00066 -0.00106 2.84243 R19 2.06320 -0.00041 -0.00038 -0.00044 -0.00082 2.06237 R20 2.05482 -0.00032 -0.00009 -0.00019 -0.00028 2.05454 R21 2.06409 -0.00039 -0.00038 -0.00049 -0.00088 2.06322 A1 1.88424 -0.00003 0.00021 0.00162 0.00183 1.88607 A2 1.95387 -0.00022 -0.00089 -0.00251 -0.00342 1.95045 A3 1.95569 -0.00009 -0.00113 -0.00320 -0.00434 1.95135 A4 1.88342 0.00024 0.00107 0.00173 0.00280 1.88622 A5 1.88196 0.00024 0.00230 0.00424 0.00654 1.88851 A6 1.90186 -0.00011 -0.00132 -0.00138 -0.00272 1.89914 A7 2.10478 -0.00018 -0.00059 -0.00021 -0.00079 2.10399 A8 2.10129 0.00008 0.00051 0.00007 0.00059 2.10188 A9 2.07710 0.00011 0.00005 0.00014 0.00020 2.07730 A10 2.10436 -0.00004 -0.00013 -0.00043 -0.00056 2.10380 A11 2.08770 0.00000 0.00036 0.00049 0.00085 2.08855 A12 2.09112 0.00003 -0.00023 -0.00007 -0.00029 2.09083 A13 2.09435 0.00004 0.00025 0.00042 0.00068 2.09502 A14 2.09196 -0.00001 -0.00003 0.00033 0.00031 2.09227 A15 2.09687 -0.00003 -0.00023 -0.00076 -0.00099 2.09588 A16 2.09168 -0.00007 -0.00018 -0.00023 -0.00041 2.09127 A17 2.09660 -0.00002 -0.00020 -0.00031 -0.00051 2.09609 A18 2.09489 0.00008 0.00039 0.00053 0.00092 2.09581 A19 2.09476 -0.00002 -0.00009 -0.00034 -0.00043 2.09433 A20 2.09514 0.00008 0.00027 0.00086 0.00113 2.09627 A21 2.09327 -0.00006 -0.00017 -0.00052 -0.00069 2.09258 A22 2.10410 -0.00002 0.00009 0.00044 0.00053 2.10463 A23 2.08710 0.00002 0.00023 -0.00054 -0.00030 2.08679 A24 2.09198 0.00001 -0.00032 0.00009 -0.00023 2.09175 A25 2.03061 0.00019 0.00043 0.00032 0.00075 2.03136 A26 2.15457 -0.00035 -0.00076 -0.00156 -0.00233 2.15224 A27 1.94702 -0.00020 -0.00083 -0.00074 -0.00157 1.94545 A28 2.18158 0.00055 0.00160 0.00231 0.00391 2.18549 A29 1.92147 -0.00004 0.00002 0.00013 0.00015 1.92161 A30 1.91598 -0.00003 0.00021 -0.00007 0.00014 1.91612 A31 1.91548 -0.00012 -0.00025 -0.00021 -0.00046 1.91502 A32 1.91925 0.00002 -0.00059 -0.00070 -0.00129 1.91796 A33 1.87647 0.00007 0.00074 0.00115 0.00189 1.87836 A34 1.91483 0.00009 -0.00013 -0.00028 -0.00040 1.91442 D1 -1.65549 0.00008 0.03078 0.08470 0.11548 -1.54001 D2 1.48034 0.00010 0.02977 0.08449 0.11425 1.59460 D3 0.41503 0.00023 0.03170 0.08637 0.11806 0.53310 D4 -2.73232 0.00025 0.03068 0.08616 0.11684 -2.61548 D5 2.55789 -0.00014 0.02849 0.08033 0.10883 2.66672 D6 -0.58946 -0.00013 0.02747 0.08012 0.10760 -0.48186 D7 -3.09512 -0.00013 -0.00622 -0.01575 -0.02197 -3.11710 D8 1.07312 0.00001 -0.00589 -0.01466 -0.02054 1.05257 D9 -0.97883 -0.00012 -0.00613 -0.01621 -0.02234 -1.00117 D10 3.13184 -0.00001 -0.00212 -0.00142 -0.00353 3.12831 D11 -0.01245 -0.00001 -0.00228 -0.00292 -0.00519 -0.01764 D12 -0.00407 -0.00002 -0.00111 -0.00121 -0.00232 -0.00639 D13 3.13483 -0.00002 -0.00127 -0.00271 -0.00399 3.13084 D14 -3.12954 -0.00001 0.00108 -0.00135 -0.00027 -3.12981 D15 0.01615 -0.00002 0.00065 0.00044 0.00110 0.01725 D16 0.00638 0.00000 0.00009 -0.00156 -0.00148 0.00490 D17 -3.13111 -0.00001 -0.00034 0.00023 -0.00011 -3.13122 D18 -0.00027 0.00001 0.00102 0.00247 0.00349 0.00322 D19 3.13731 0.00003 0.00081 0.00086 0.00167 3.13898 D20 -3.13916 0.00002 0.00117 0.00398 0.00515 -3.13401 D21 -0.00158 0.00003 0.00096 0.00237 0.00333 0.00175 D22 0.00236 0.00001 0.00011 -0.00095 -0.00084 0.00152 D23 3.13779 0.00002 0.00036 -0.00108 -0.00072 3.13707 D24 -3.13520 -0.00001 0.00032 0.00066 0.00098 -3.13422 D25 0.00023 0.00000 0.00057 0.00053 0.00110 0.00133 D26 -0.00007 -0.00002 -0.00114 -0.00180 -0.00294 -0.00301 D27 3.13534 -0.00001 -0.00005 -0.00118 -0.00123 3.13411 D28 -3.13550 -0.00003 -0.00138 -0.00167 -0.00305 -3.13855 D29 -0.00009 -0.00002 -0.00029 -0.00105 -0.00134 -0.00144 D30 -0.00435 0.00002 0.00104 0.00307 0.00411 -0.00024 D31 3.13313 0.00003 0.00147 0.00127 0.00274 3.13587 D32 -3.13977 0.00000 -0.00005 0.00245 0.00240 -3.13736 D33 -0.00229 0.00001 0.00038 0.00065 0.00103 -0.00125 D34 -0.01270 0.00009 0.00131 0.00402 0.00533 -0.00737 D35 3.12359 0.00024 0.00217 0.00605 0.00822 3.13181 D36 0.98659 -0.00008 0.00064 -0.00050 0.00014 0.98672 D37 3.10176 -0.00009 0.00006 -0.00134 -0.00128 3.10049 D38 -1.07553 -0.00007 -0.00012 -0.00186 -0.00198 -1.07751 D39 -2.16041 0.00007 0.00151 0.00156 0.00306 -2.15734 D40 -0.04523 0.00006 0.00093 0.00072 0.00165 -0.04358 D41 2.06067 0.00008 0.00075 0.00020 0.00095 2.06161 Item Value Threshold Converged? Maximum Force 0.002606 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.259961 0.001800 NO RMS Displacement 0.083847 0.001200 NO Predicted change in Energy=-6.034150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231127 -0.140521 -0.012410 2 6 0 -0.136466 -0.083846 1.483883 3 6 0 1.062276 0.268294 2.106066 4 6 0 1.145503 0.336089 3.493000 5 6 0 0.029010 0.047931 4.272979 6 6 0 -1.169271 -0.309685 3.661209 7 6 0 -1.249557 -0.374800 2.274149 8 1 0 -2.182722 -0.658812 1.800255 9 1 0 -2.039384 -0.541711 4.264113 10 1 0 0.093883 0.096357 5.353720 11 1 0 2.082332 0.608280 3.964965 12 1 0 1.936647 0.486766 1.502242 13 8 0 -0.597309 1.190003 -0.494095 14 6 0 -0.757020 1.321482 -1.821946 15 8 0 -0.605358 0.408195 -2.604407 16 6 0 -1.144626 2.726590 -2.193283 17 1 0 -0.400569 3.432113 -1.819537 18 1 0 -1.225813 2.812540 -3.274052 19 1 0 -2.101072 2.979261 -1.731313 20 1 0 0.720631 -0.414669 -0.467250 21 1 0 -0.994530 -0.844464 -0.343370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500356 0.000000 3 C 2.515545 1.395742 0.000000 4 C 3.796073 2.419988 1.391082 0.000000 5 C 4.297412 2.797106 2.410748 1.392105 0.000000 6 C 3.795287 2.420421 2.780706 2.409045 1.392132 7 C 2.514049 1.395760 2.405492 2.779797 2.410137 8 H 2.713504 2.148916 3.388665 3.864232 3.391992 9 H 4.660407 3.400061 3.864397 3.392440 2.150816 10 H 5.381180 3.880873 3.393318 2.150734 1.083769 11 H 4.661793 3.399687 2.147466 1.083738 2.150580 12 H 2.717886 2.150286 1.084831 2.147494 3.392438 13 O 1.461645 2.397388 3.219411 4.434354 4.941822 14 C 2.385044 3.645345 4.455146 5.730554 6.275977 15 O 2.675740 4.144404 4.998913 6.344217 6.915971 16 C 3.716318 4.736718 5.421997 6.579743 7.096844 17 H 4.007260 4.831595 5.249765 6.340249 6.982548 18 H 4.510906 5.675709 6.376065 7.586102 8.134822 19 H 4.022979 4.855903 5.664062 6.694778 7.012951 20 H 1.089899 2.156613 2.684235 4.053114 4.812703 21 H 1.089887 2.157236 3.386505 4.548756 4.811931 6 7 8 9 10 6 C 0.000000 7 C 1.390906 0.000000 8 H 2.147584 1.084451 0.000000 9 H 1.083709 2.147473 2.470800 0.000000 10 H 2.150587 3.392725 4.287228 2.478952 0.000000 11 H 3.392323 3.863521 4.947947 4.289582 2.478838 12 H 3.865514 3.389695 4.286065 4.949193 4.287433 13 O 4.454521 3.246107 3.345997 5.264879 5.989220 14 C 5.735472 4.460713 4.367440 6.492769 7.329062 15 O 6.331768 4.982809 4.798712 7.080630 7.994872 16 C 6.595048 5.439447 5.337316 7.292486 8.087602 17 H 6.680609 5.654347 5.745836 7.449013 7.926372 18 H 7.605874 6.398612 6.222102 8.290767 9.140990 19 H 6.384725 5.293253 5.070919 6.953142 7.957805 20 H 4.541687 3.376166 3.691970 5.479015 5.876874 21 H 4.043905 2.671521 2.457925 4.734160 5.875936 11 12 13 14 15 11 H 0.000000 12 H 2.470019 0.000000 13 O 5.234702 3.301642 0.000000 14 C 6.485285 4.359222 1.343868 0.000000 15 O 7.100730 4.830376 2.250490 1.212163 0.000000 16 C 7.268049 5.307351 2.355397 1.504148 2.415531 17 H 6.899225 5.017157 2.612003 2.140520 3.130820 18 H 8.258690 6.182504 3.279604 2.133455 2.571821 19 H 7.454530 5.742089 2.644514 2.136099 3.099973 20 H 4.748177 2.483984 2.076695 2.651957 2.646279 21 H 5.489927 3.710829 2.078355 2.633234 2.613982 16 17 18 19 20 16 C 0.000000 17 H 1.091362 0.000000 18 H 1.087216 1.783399 0.000000 19 H 1.091809 1.761978 1.781549 0.000000 20 H 4.040531 4.228889 4.699113 4.591146 0.000000 21 H 4.024567 4.563000 4.692128 4.215649 1.772526 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577392 0.070048 -0.897853 2 6 0 -0.848622 0.033065 -0.432897 3 6 0 -1.517692 -1.183784 -0.292466 4 6 0 -2.834814 -1.218845 0.153704 5 6 0 -3.498267 -0.034155 0.460785 6 6 0 -2.840643 1.184561 0.318330 7 6 0 -1.523106 1.215959 -0.126338 8 1 0 -1.014847 2.166978 -0.241529 9 1 0 -3.354933 2.110048 0.549425 10 1 0 -4.525775 -0.060041 0.804460 11 1 0 -3.344873 -2.169509 0.256505 12 1 0 -1.006705 -2.108855 -0.537403 13 8 0 1.440092 -0.046816 0.276241 14 6 0 2.764254 -0.002632 0.051245 15 8 0 3.248158 0.118773 -1.053490 16 6 0 3.544389 -0.118686 1.332018 17 1 0 3.269662 -1.035325 1.856773 18 1 0 4.609729 -0.121781 1.115039 19 1 0 3.304803 0.721498 1.986797 20 1 0 0.805158 -0.758289 -1.568569 21 1 0 0.814431 1.006432 -1.402680 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0953358 0.4981946 0.4887735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9603308641 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983551 -0.180579 -0.000275 -0.004360 Ang= -20.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1468 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-13 for 1517 1459. Error on total polarization charges = 0.01571 SCF Done: E(RB3LYP) = -499.604077179 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075838 0.000499248 -0.000282667 2 6 -0.000251372 0.000070891 -0.000335641 3 6 0.000647257 0.000103996 -0.000142381 4 6 0.000546217 0.000094390 0.000140107 5 6 -0.000118393 -0.000018645 0.000495591 6 6 -0.000305783 -0.000030907 0.000412258 7 6 -0.000401293 -0.000242273 -0.000277965 8 1 -0.000009131 0.000054452 0.000023395 9 1 0.000126094 0.000062158 -0.000104435 10 1 0.000012793 -0.000005873 -0.000185999 11 1 -0.000155033 -0.000029873 -0.000097831 12 1 -0.000271014 -0.000026251 0.000083944 13 8 -0.000096023 -0.000632942 0.000490960 14 6 0.000115333 0.000286657 -0.000378999 15 8 -0.000056638 0.000050500 0.000068351 16 6 -0.000006337 0.000004801 -0.000226022 17 1 -0.000134049 -0.000170236 0.000099108 18 1 0.000011710 -0.000116666 0.000163373 19 1 0.000167085 0.000006673 0.000047472 20 1 -0.000157382 -0.000103859 -0.000067289 21 1 0.000260122 0.000143758 0.000074672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647257 RMS 0.000236100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613896 RMS 0.000143843 Search for a local minimum. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.32D-05 DEPred=-6.03D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 1.0853D+00 8.4553D-01 Trust test= 1.05D+00 RLast= 2.82D-01 DXMaxT set to 8.46D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00093 0.00567 0.01387 0.01928 0.02336 Eigenvalues --- 0.02813 0.02838 0.02842 0.02853 0.02858 Eigenvalues --- 0.02860 0.02862 0.02934 0.04963 0.05959 Eigenvalues --- 0.06594 0.07339 0.07544 0.10866 0.13865 Eigenvalues --- 0.15883 0.15999 0.16001 0.16002 0.16005 Eigenvalues --- 0.16025 0.16147 0.16656 0.21126 0.22005 Eigenvalues --- 0.22043 0.22750 0.23516 0.25024 0.25190 Eigenvalues --- 0.25751 0.27605 0.31091 0.31622 0.31863 Eigenvalues --- 0.32204 0.32258 0.32550 0.32764 0.33209 Eigenvalues --- 0.33269 0.33349 0.33402 0.38023 0.50427 Eigenvalues --- 0.50519 0.51370 0.55556 0.56548 0.56653 Eigenvalues --- 0.60204 0.98818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.04191397D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.71161 1.39264 -2.00000 0.87917 -0.06224 RFO-DIIS coefs: 0.07882 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02834361 RMS(Int)= 0.00019531 Iteration 2 RMS(Cart)= 0.00031285 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83526 0.00000 0.00030 0.00018 0.00048 2.83574 R2 2.76211 -0.00061 -0.00154 -0.00205 -0.00358 2.75852 R3 2.05961 -0.00008 -0.00028 0.00008 -0.00020 2.05941 R4 2.05959 -0.00030 -0.00011 -0.00034 -0.00045 2.05914 R5 2.63757 0.00043 -0.00000 0.00060 0.00060 2.63817 R6 2.63760 0.00038 0.00109 -0.00015 0.00094 2.63854 R7 2.62876 0.00022 0.00108 -0.00024 0.00084 2.62960 R8 2.05003 -0.00027 -0.00042 -0.00039 -0.00081 2.04923 R9 2.63070 0.00041 0.00001 0.00060 0.00061 2.63130 R10 2.04797 -0.00018 -0.00040 -0.00009 -0.00049 2.04748 R11 2.63075 0.00030 0.00099 -0.00014 0.00086 2.63161 R12 2.04803 -0.00018 -0.00039 -0.00015 -0.00053 2.04749 R13 2.62843 0.00045 0.00013 0.00057 0.00070 2.62913 R14 2.04791 -0.00017 -0.00034 -0.00014 -0.00048 2.04744 R15 2.04932 -0.00002 -0.00036 0.00023 -0.00013 2.04919 R16 2.53954 0.00022 0.00037 0.00080 0.00118 2.54072 R17 2.29066 -0.00009 -0.00006 -0.00029 -0.00035 2.29030 R18 2.84243 -0.00029 -0.00040 -0.00069 -0.00109 2.84134 R19 2.06237 -0.00017 -0.00038 -0.00007 -0.00045 2.06193 R20 2.05454 -0.00017 -0.00040 -0.00011 -0.00051 2.05403 R21 2.06322 -0.00012 -0.00027 -0.00004 -0.00031 2.06291 A1 1.88607 -0.00015 0.00057 0.00009 0.00066 1.88673 A2 1.95045 0.00012 -0.00091 0.00056 -0.00036 1.95009 A3 1.95135 0.00002 0.00071 -0.00149 -0.00078 1.95057 A4 1.88622 0.00010 0.00122 0.00110 0.00232 1.88853 A5 1.88851 0.00002 -0.00026 0.00045 0.00020 1.88870 A6 1.89914 -0.00011 -0.00125 -0.00062 -0.00188 1.89726 A7 2.10399 -0.00018 -0.00060 -0.00014 -0.00073 2.10326 A8 2.10188 0.00013 0.00053 0.00000 0.00054 2.10242 A9 2.07730 0.00004 0.00006 0.00014 0.00020 2.07750 A10 2.10380 0.00003 0.00010 0.00007 0.00016 2.10396 A11 2.08855 -0.00010 -0.00022 -0.00040 -0.00062 2.08793 A12 2.09083 0.00006 0.00013 0.00033 0.00046 2.09129 A13 2.09502 -0.00004 -0.00004 -0.00020 -0.00024 2.09478 A14 2.09227 0.00000 -0.00021 0.00020 -0.00001 2.09226 A15 2.09588 0.00004 0.00025 0.00001 0.00026 2.09614 A16 2.09127 0.00004 -0.00013 0.00017 0.00004 2.09132 A17 2.09609 -0.00005 0.00008 -0.00022 -0.00014 2.09595 A18 2.09581 0.00000 0.00005 0.00005 0.00010 2.09591 A19 2.09433 0.00003 0.00029 0.00001 0.00031 2.09464 A20 2.09627 -0.00001 -0.00013 0.00011 -0.00002 2.09625 A21 2.09258 -0.00003 -0.00016 -0.00013 -0.00029 2.09229 A22 2.10463 -0.00011 -0.00028 -0.00018 -0.00046 2.10416 A23 2.08679 0.00008 0.00036 0.00000 0.00036 2.08715 A24 2.09175 0.00003 -0.00007 0.00018 0.00011 2.09186 A25 2.03136 0.00006 0.00021 0.00022 0.00043 2.03180 A26 2.15224 0.00001 -0.00045 0.00014 -0.00031 2.15193 A27 1.94545 -0.00004 -0.00010 -0.00020 -0.00030 1.94515 A28 2.18549 0.00003 0.00055 0.00006 0.00061 2.18610 A29 1.92161 -0.00014 -0.00045 -0.00052 -0.00097 1.92064 A30 1.91612 -0.00008 0.00016 -0.00038 -0.00023 1.91590 A31 1.91502 0.00001 -0.00022 0.00004 -0.00018 1.91484 A32 1.91796 0.00016 0.00069 0.00064 0.00133 1.91929 A33 1.87836 -0.00004 -0.00073 -0.00005 -0.00078 1.87758 A34 1.91442 0.00009 0.00054 0.00028 0.00082 1.91524 D1 -1.54001 -0.00009 -0.06170 0.01729 -0.04441 -1.58443 D2 1.59460 -0.00008 -0.05846 0.01678 -0.04168 1.55292 D3 0.53310 0.00002 -0.06038 0.01902 -0.04136 0.49174 D4 -2.61548 0.00002 -0.05714 0.01852 -0.03862 -2.65410 D5 2.66672 -0.00003 -0.06217 0.01755 -0.04461 2.62210 D6 -0.48186 -0.00002 -0.05893 0.01705 -0.04188 -0.52374 D7 -3.11710 0.00000 0.00330 -0.00485 -0.00155 -3.11865 D8 1.05257 -0.00012 0.00336 -0.00621 -0.00285 1.04972 D9 -1.00117 -0.00005 0.00433 -0.00632 -0.00199 -1.00316 D10 3.12831 0.00001 0.00416 -0.00051 0.00366 3.13197 D11 -0.01764 0.00002 0.00490 -0.00061 0.00430 -0.01334 D12 -0.00639 0.00000 0.00096 -0.00001 0.00095 -0.00544 D13 3.13084 0.00002 0.00170 -0.00011 0.00159 3.13243 D14 -3.12981 0.00002 -0.00276 0.00054 -0.00221 -3.13203 D15 0.01725 -0.00003 -0.00386 0.00001 -0.00385 0.01340 D16 0.00490 0.00002 0.00044 0.00004 0.00048 0.00538 D17 -3.13122 -0.00003 -0.00066 -0.00049 -0.00115 -3.13237 D18 0.00322 -0.00002 -0.00143 0.00009 -0.00134 0.00188 D19 3.13898 0.00001 0.00011 0.00014 0.00025 3.13923 D20 -3.13401 -0.00003 -0.00217 0.00019 -0.00198 -3.13598 D21 0.00175 -0.00001 -0.00063 0.00024 -0.00039 0.00136 D22 0.00152 0.00001 0.00049 -0.00021 0.00028 0.00181 D23 3.13707 0.00002 0.00123 -0.00025 0.00097 3.13804 D24 -3.13422 -0.00002 -0.00106 -0.00025 -0.00131 -3.13553 D25 0.00133 -0.00001 -0.00032 -0.00030 -0.00062 0.00071 D26 -0.00301 0.00002 0.00091 0.00024 0.00114 -0.00186 D27 3.13411 0.00002 0.00070 0.00006 0.00076 3.13487 D28 -3.13855 0.00001 0.00017 0.00029 0.00045 -3.13810 D29 -0.00144 0.00001 -0.00003 0.00011 0.00007 -0.00136 D30 -0.00024 -0.00003 -0.00137 -0.00016 -0.00153 -0.00177 D31 3.13587 0.00002 -0.00027 0.00038 0.00011 3.13598 D32 -3.13736 -0.00004 -0.00117 0.00002 -0.00115 -3.13851 D33 -0.00125 0.00002 -0.00007 0.00056 0.00049 -0.00077 D34 -0.00737 0.00006 0.00140 0.00141 0.00281 -0.00456 D35 3.13181 0.00003 0.00099 0.00154 0.00253 3.13434 D36 0.98672 -0.00004 -0.00149 0.00018 -0.00131 0.98541 D37 3.10049 0.00001 -0.00083 0.00040 -0.00043 3.10006 D38 -1.07751 0.00008 -0.00020 0.00053 0.00033 -1.07718 D39 -2.15734 -0.00007 -0.00192 0.00032 -0.00160 -2.15894 D40 -0.04358 -0.00001 -0.00126 0.00054 -0.00071 -0.04430 D41 2.06161 0.00005 -0.00063 0.00067 0.00004 2.06165 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.094121 0.001800 NO RMS Displacement 0.028351 0.001200 NO Predicted change in Energy=-2.550876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211822 -0.132399 -0.013789 2 6 0 -0.126496 -0.077779 1.483394 3 6 0 1.076117 0.247642 2.113321 4 6 0 1.153317 0.309705 3.501317 5 6 0 0.026075 0.043992 4.274345 6 6 0 -1.176661 -0.285741 3.654668 7 6 0 -1.250570 -0.346883 2.266702 8 1 0 -2.187096 -0.609005 1.787018 9 1 0 -2.055024 -0.499460 4.251897 10 1 0 0.085783 0.088779 5.355257 11 1 0 2.092770 0.561182 3.978926 12 1 0 1.957303 0.450074 1.514603 13 8 0 -0.603945 1.189067 -0.494241 14 6 0 -0.757512 1.320920 -1.823409 15 8 0 -0.582694 0.412755 -2.606712 16 6 0 -1.170430 2.718589 -2.193207 17 1 0 -0.443328 3.436825 -1.811094 18 1 0 -1.245727 2.805947 -3.274017 19 1 0 -2.134425 2.950719 -1.736571 20 1 0 0.747507 -0.387374 -0.463600 21 1 0 -0.957684 -0.852163 -0.349890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500607 0.000000 3 C 2.515515 1.396060 0.000000 4 C 3.796713 2.420759 1.391526 0.000000 5 C 4.298349 2.797769 2.411241 1.392426 0.000000 6 C 3.796315 2.420852 2.781232 2.409744 1.392586 7 C 2.515083 1.396256 2.406337 2.781017 2.411065 8 H 2.715100 2.149526 3.389524 3.865385 3.392834 9 H 4.661352 3.400241 3.864674 3.392870 2.151004 10 H 5.381835 3.881253 3.393545 2.150705 1.083486 11 H 4.661971 3.400161 2.147644 1.083477 2.150810 12 H 2.716682 2.149842 1.084404 2.147820 3.392745 13 O 1.459748 2.396643 3.241645 4.452609 4.944444 14 C 2.384248 3.645475 4.473473 5.746871 6.279105 15 O 2.675441 4.144600 5.005759 6.350777 6.917769 16 C 3.714421 4.735702 5.449655 6.605311 7.100304 17 H 4.002906 4.827678 5.280212 6.367878 6.983138 18 H 4.509093 5.674638 6.399945 7.608665 8.137790 19 H 4.021193 4.855075 5.695250 6.724557 7.017686 20 H 1.089795 2.156505 2.674275 4.046129 4.811929 21 H 1.089648 2.156727 3.378361 4.542912 4.811904 6 7 8 9 10 6 C 0.000000 7 C 1.391277 0.000000 8 H 2.147928 1.084382 0.000000 9 H 1.083457 2.147422 2.470843 0.000000 10 H 2.150821 3.393348 4.287798 2.479210 0.000000 11 H 3.392875 3.864481 4.948843 4.289950 2.479002 12 H 3.865622 3.389874 4.286246 4.949057 4.287627 13 O 4.440327 3.224914 3.308107 5.242382 5.991910 14 C 5.724192 4.444512 4.336301 6.473535 7.332296 15 O 6.328157 4.977276 4.787793 7.073924 7.996547 16 C 6.574472 5.412424 5.286652 7.257941 8.091556 17 H 6.653558 5.621077 5.688223 7.406197 7.927544 18 H 7.587488 6.374945 6.177552 8.259543 9.144413 19 H 6.360617 5.261328 5.009001 6.911713 7.963293 20 H 4.546744 3.383563 3.704902 5.486588 5.875687 21 H 4.050342 2.680978 2.477288 4.743943 5.875619 11 12 13 14 15 11 H 0.000000 12 H 2.470544 0.000000 13 O 5.260773 3.337896 0.000000 14 C 6.509102 4.389865 1.344491 0.000000 15 O 7.109906 4.841302 2.250699 1.211977 0.000000 16 C 7.307401 5.355066 2.355171 1.503572 2.415221 17 H 6.944455 5.073852 2.610042 2.139139 3.130085 18 H 8.293956 6.224180 3.279229 2.132585 2.571435 19 H 7.499731 5.793582 2.643704 2.135339 3.099399 20 H 4.737671 2.465402 2.076662 2.651873 2.646237 21 H 5.481009 3.697202 2.076677 2.633176 2.614169 16 17 18 19 20 16 C 0.000000 17 H 1.091124 0.000000 18 H 1.086945 1.783815 0.000000 19 H 1.091643 1.761153 1.781707 0.000000 20 H 4.039434 4.225911 4.697736 4.590081 0.000000 21 H 4.024096 4.560164 4.692042 4.215390 1.771055 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578053 -0.073673 -0.895091 2 6 0 -0.848046 -0.033668 -0.429836 3 6 0 -1.534690 -1.215837 -0.147033 4 6 0 -2.853502 -1.179211 0.295392 5 6 0 -3.500300 0.043189 0.457382 6 6 0 -2.824554 1.227273 0.173465 7 6 0 -1.505998 1.187253 -0.268642 8 1 0 -0.983941 2.110599 -0.493971 9 1 0 -3.325417 2.180678 0.291932 10 1 0 -4.528210 0.072833 0.798650 11 1 0 -3.376804 -2.103438 0.509592 12 1 0 -1.035784 -2.169840 -0.277049 13 8 0 1.440761 -0.002434 0.280292 14 6 0 2.765471 0.001350 0.050537 15 8 0 3.248365 -0.055172 -1.059646 16 6 0 3.545673 0.087336 1.332965 17 1 0 3.266827 -0.733065 1.996094 18 1 0 4.610551 0.046099 1.118993 19 1 0 3.308705 1.021200 1.846219 20 1 0 0.803150 -0.997743 -1.427144 21 1 0 0.815273 0.769457 -1.543314 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0985042 0.4979263 0.4885024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9283937179 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.23D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997629 0.068806 -0.000007 0.001339 Ang= 7.89 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 749 196. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1271 110. Error on total polarization charges = 0.01571 SCF Done: E(RB3LYP) = -499.604080943 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077631 -0.000072841 0.000076564 2 6 0.000054437 -0.000057323 -0.000057007 3 6 0.000028260 0.000030507 0.000100975 4 6 -0.000008117 0.000044652 0.000008779 5 6 0.000021808 0.000016090 -0.000049661 6 6 -0.000029440 0.000032188 -0.000024890 7 6 0.000012810 -0.000024956 0.000004600 8 1 -0.000031588 -0.000042280 0.000038148 9 1 0.000005454 0.000012936 0.000006145 10 1 0.000004965 -0.000016659 -0.000001633 11 1 -0.000011506 -0.000016853 -0.000007898 12 1 -0.000026140 -0.000022840 -0.000052750 13 8 -0.000114421 0.000047419 -0.000031496 14 6 0.000070766 0.000107227 0.000077793 15 8 0.000011697 -0.000068763 -0.000033567 16 6 0.000012354 -0.000002971 -0.000085536 17 1 -0.000026994 -0.000012030 0.000024129 18 1 -0.000001760 -0.000005650 0.000026778 19 1 0.000011480 0.000021054 0.000031015 20 1 -0.000049953 0.000014818 -0.000016316 21 1 -0.000011741 0.000016274 -0.000034171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114421 RMS 0.000043129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093509 RMS 0.000033427 Search for a local minimum. Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.76D-06 DEPred=-2.55D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.4220D+00 3.1176D-01 Trust test= 1.48D+00 RLast= 1.04D-01 DXMaxT set to 8.46D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00099 0.00566 0.01116 0.01936 0.02202 Eigenvalues --- 0.02820 0.02835 0.02843 0.02854 0.02857 Eigenvalues --- 0.02861 0.02874 0.02898 0.04966 0.06219 Eigenvalues --- 0.06734 0.07236 0.07352 0.10946 0.13901 Eigenvalues --- 0.15661 0.15910 0.16000 0.16002 0.16004 Eigenvalues --- 0.16041 0.16075 0.16592 0.21307 0.21932 Eigenvalues --- 0.22016 0.23032 0.23430 0.24658 0.25040 Eigenvalues --- 0.25729 0.28253 0.30908 0.31593 0.32006 Eigenvalues --- 0.32202 0.32225 0.32497 0.32734 0.33209 Eigenvalues --- 0.33269 0.33346 0.33440 0.35273 0.50453 Eigenvalues --- 0.50485 0.51209 0.55190 0.56227 0.56611 Eigenvalues --- 0.56681 0.99203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.37721399D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.23668 0.52700 1.38937 -2.00000 0.84696 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00415437 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83574 -0.00003 -0.00005 -0.00005 -0.00009 2.83564 R2 2.75852 0.00008 0.00138 -0.00172 -0.00035 2.75818 R3 2.05941 -0.00004 0.00001 -0.00014 -0.00013 2.05928 R4 2.05914 0.00001 0.00032 -0.00043 -0.00010 2.05903 R5 2.63817 0.00001 -0.00048 0.00076 0.00027 2.63844 R6 2.63854 0.00004 0.00003 0.00006 0.00009 2.63864 R7 2.62960 -0.00004 0.00009 -0.00001 0.00008 2.62968 R8 2.04923 0.00000 0.00036 -0.00051 -0.00015 2.04908 R9 2.63130 -0.00004 -0.00048 0.00072 0.00024 2.63154 R10 2.04748 -0.00002 0.00011 -0.00023 -0.00012 2.04736 R11 2.63161 0.00001 0.00001 0.00008 0.00009 2.63170 R12 2.04749 -0.00000 0.00016 -0.00028 -0.00012 2.04737 R13 2.62913 -0.00002 -0.00045 0.00069 0.00025 2.62938 R14 2.04744 -0.00000 0.00015 -0.00027 -0.00012 2.04732 R15 2.04919 0.00002 -0.00014 0.00007 -0.00007 2.04912 R16 2.54072 -0.00004 -0.00056 0.00071 0.00015 2.54087 R17 2.29030 0.00008 0.00019 -0.00021 -0.00002 2.29029 R18 2.84134 -0.00000 0.00054 -0.00071 -0.00017 2.84117 R19 2.06193 -0.00002 0.00008 -0.00018 -0.00010 2.06183 R20 2.05403 -0.00003 0.00014 -0.00028 -0.00014 2.05389 R21 2.06291 0.00001 0.00005 -0.00010 -0.00006 2.06285 A1 1.88673 -0.00009 -0.00006 0.00004 -0.00002 1.88671 A2 1.95009 0.00001 -0.00041 0.00028 -0.00013 1.94996 A3 1.95057 0.00009 0.00108 -0.00094 0.00013 1.95070 A4 1.88853 -0.00001 -0.00080 0.00082 0.00002 1.88855 A5 1.88870 0.00001 -0.00027 0.00044 0.00017 1.88888 A6 1.89726 -0.00002 0.00043 -0.00058 -0.00016 1.89710 A7 2.10326 -0.00009 0.00007 -0.00031 -0.00023 2.10302 A8 2.10242 0.00009 0.00004 0.00013 0.00018 2.10260 A9 2.07750 -0.00000 -0.00012 0.00017 0.00005 2.07755 A10 2.10396 0.00002 -0.00005 0.00007 0.00002 2.10398 A11 2.08793 -0.00007 0.00035 -0.00061 -0.00026 2.08767 A12 2.09129 0.00005 -0.00030 0.00054 0.00024 2.09153 A13 2.09478 -0.00002 0.00017 -0.00025 -0.00007 2.09471 A14 2.09226 0.00001 -0.00015 0.00022 0.00007 2.09233 A15 2.09614 0.00001 -0.00002 0.00003 0.00000 2.09614 A16 2.09132 0.00003 -0.00015 0.00020 0.00006 2.09137 A17 2.09595 -0.00001 0.00016 -0.00021 -0.00006 2.09589 A18 2.09591 -0.00001 -0.00001 0.00001 -0.00000 2.09590 A19 2.09464 0.00001 -0.00002 0.00004 0.00002 2.09466 A20 2.09625 -0.00001 -0.00008 0.00012 0.00004 2.09629 A21 2.09229 0.00001 0.00010 -0.00016 -0.00006 2.09223 A22 2.10416 -0.00003 0.00016 -0.00024 -0.00008 2.10408 A23 2.08715 0.00007 0.00003 0.00006 0.00009 2.08724 A24 2.09186 -0.00004 -0.00019 0.00018 -0.00001 2.09186 A25 2.03180 -0.00000 -0.00018 0.00017 -0.00001 2.03179 A26 2.15193 -0.00003 -0.00008 -0.00005 -0.00014 2.15180 A27 1.94515 0.00001 0.00007 -0.00003 0.00004 1.94520 A28 2.18610 0.00002 0.00001 0.00008 0.00009 2.18619 A29 1.92064 -0.00001 0.00043 -0.00066 -0.00022 1.92042 A30 1.91590 0.00001 0.00033 -0.00036 -0.00003 1.91587 A31 1.91484 0.00001 -0.00004 0.00004 -0.00000 1.91484 A32 1.91929 0.00002 -0.00057 0.00089 0.00032 1.91961 A33 1.87758 -0.00003 0.00010 -0.00039 -0.00029 1.87730 A34 1.91524 0.00001 -0.00026 0.00049 0.00023 1.91547 D1 -1.58443 0.00005 -0.01128 0.01608 0.00480 -1.57962 D2 1.55292 0.00002 -0.01095 0.01544 0.00449 1.55741 D3 0.49174 -0.00000 -0.01255 0.01729 0.00474 0.49648 D4 -2.65410 -0.00004 -0.01222 0.01665 0.00443 -2.64967 D5 2.62210 0.00004 -0.01155 0.01607 0.00453 2.62663 D6 -0.52374 0.00001 -0.01122 0.01543 0.00422 -0.51952 D7 -3.11865 -0.00009 0.00339 -0.00651 -0.00312 -3.12177 D8 1.04972 -0.00005 0.00439 -0.00736 -0.00297 1.04675 D9 -1.00316 -0.00003 0.00448 -0.00736 -0.00288 -1.00604 D10 3.13197 -0.00005 0.00026 -0.00059 -0.00033 3.13164 D11 -0.01334 -0.00004 0.00034 -0.00062 -0.00028 -0.01363 D12 -0.00544 -0.00001 -0.00006 0.00004 -0.00002 -0.00546 D13 3.13243 -0.00001 0.00001 0.00001 0.00002 3.13246 D14 -3.13203 0.00006 -0.00035 0.00075 0.00040 -3.13162 D15 0.01340 0.00004 0.00001 0.00027 0.00028 0.01368 D16 0.00538 0.00002 -0.00003 0.00012 0.00009 0.00548 D17 -3.13237 0.00001 0.00033 -0.00036 -0.00003 -3.13240 D18 0.00188 0.00000 -0.00001 0.00002 0.00001 0.00190 D19 3.13923 -0.00000 -0.00007 0.00004 -0.00002 3.13920 D20 -3.13598 -0.00001 -0.00008 0.00006 -0.00003 -3.13601 D21 0.00136 -0.00001 -0.00014 0.00008 -0.00007 0.00130 D22 0.00181 0.00000 0.00017 -0.00025 -0.00008 0.00172 D23 3.13804 -0.00001 0.00023 -0.00035 -0.00013 3.13792 D24 -3.13553 0.00001 0.00022 -0.00027 -0.00004 -3.13557 D25 0.00071 -0.00000 0.00028 -0.00037 -0.00009 0.00062 D26 -0.00186 0.00001 -0.00025 0.00041 0.00016 -0.00171 D27 3.13487 0.00000 -0.00002 0.00004 0.00001 3.13488 D28 -3.13810 0.00001 -0.00031 0.00051 0.00020 -3.13790 D29 -0.00136 0.00001 -0.00008 0.00014 0.00006 -0.00131 D30 -0.00177 -0.00002 0.00018 -0.00035 -0.00016 -0.00193 D31 3.13598 -0.00001 -0.00017 0.00013 -0.00004 3.13594 D32 -3.13851 -0.00001 -0.00005 0.00003 -0.00002 -3.13853 D33 -0.00077 -0.00000 -0.00040 0.00051 0.00010 -0.00067 D34 -0.00456 0.00002 -0.00134 0.00262 0.00128 -0.00328 D35 3.13434 0.00002 -0.00129 0.00260 0.00131 3.13565 D36 0.98541 -0.00001 -0.00009 -0.00012 -0.00021 0.98520 D37 3.10006 -0.00000 -0.00031 0.00033 0.00002 3.10008 D38 -1.07718 0.00002 -0.00045 0.00073 0.00028 -1.07690 D39 -2.15894 -0.00001 -0.00004 -0.00013 -0.00017 -2.15912 D40 -0.04430 0.00000 -0.00026 0.00032 0.00006 -0.04424 D41 2.06165 0.00002 -0.00040 0.00072 0.00031 2.06197 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.012922 0.001800 NO RMS Displacement 0.004154 0.001200 NO Predicted change in Energy=-8.648248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215611 -0.133480 -0.013621 2 6 0 -0.128746 -0.078619 1.483416 3 6 0 1.073837 0.250594 2.111746 4 6 0 1.152673 0.313345 3.499662 5 6 0 0.027082 0.044503 4.274241 6 6 0 -1.175539 -0.288916 3.656208 7 6 0 -1.251080 -0.350831 2.268232 8 1 0 -2.187436 -0.615843 1.789893 9 1 0 -2.052465 -0.505030 4.254575 10 1 0 0.088083 0.089703 5.354999 11 1 0 2.091923 0.567711 3.975996 12 1 0 1.953425 0.455411 1.511633 13 8 0 -0.605923 1.188363 -0.493948 14 6 0 -0.756942 1.321107 -1.823399 15 8 0 -0.582478 0.412860 -2.606669 16 6 0 -1.166465 2.719641 -2.193335 17 1 0 -0.438642 3.436104 -1.809412 18 1 0 -1.239718 2.807528 -3.274165 19 1 0 -2.130637 2.953561 -1.738061 20 1 0 0.742863 -0.390115 -0.464137 21 1 0 -0.962749 -0.852204 -0.348933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500558 0.000000 3 C 2.515427 1.396203 0.000000 4 C 3.796710 2.420933 1.391568 0.000000 5 C 4.298411 2.797882 2.411339 1.392553 0.000000 6 C 3.796481 2.420956 2.781389 2.409937 1.392634 7 C 2.515212 1.396306 2.406540 2.781290 2.411236 8 H 2.715406 2.149592 3.389721 3.865622 3.392954 9 H 4.661499 3.400271 3.864770 3.393013 2.151020 10 H 5.381832 3.881301 3.393565 2.150731 1.083421 11 H 4.661912 3.400304 2.147671 1.083415 2.150875 12 H 2.716231 2.149749 1.084326 2.147940 3.392882 13 O 1.459564 2.396437 3.238927 4.450532 4.944162 14 C 2.384148 3.645393 4.470248 5.744318 6.278983 15 O 2.675253 4.144421 5.003314 6.348853 6.917672 16 C 3.714239 4.735569 5.445077 6.601429 7.100032 17 H 4.002067 4.826182 5.273571 6.361617 6.980738 18 H 4.508821 5.674388 6.395192 7.604552 8.137415 19 H 4.021299 4.855883 5.691722 6.721950 7.018985 20 H 1.089725 2.156316 2.674926 4.046542 4.811805 21 H 1.089593 2.156733 3.379169 4.543698 4.812233 6 7 8 9 10 6 C 0.000000 7 C 1.391409 0.000000 8 H 2.148011 1.084345 0.000000 9 H 1.083396 2.147453 2.470861 0.000000 10 H 2.150809 3.393458 4.287863 2.479231 0.000000 11 H 3.392990 3.864692 4.949017 4.290027 2.479014 12 H 3.865701 3.389885 4.286228 4.949074 4.287739 13 O 4.441916 3.227226 3.312443 5.244858 5.991567 14 C 5.726561 4.447583 4.342116 6.477262 7.332109 15 O 6.329917 4.979449 4.792064 7.076726 7.996389 16 C 6.577891 5.416690 5.294708 7.263541 8.091217 17 H 6.655209 5.623888 5.694871 7.410054 7.924937 18 H 7.590926 6.379148 6.185654 8.265320 9.143965 19 H 6.365848 5.267164 5.018997 6.919512 7.964666 20 H 4.546181 3.382779 3.703817 5.485737 5.875483 21 H 4.050151 2.680310 2.475944 4.743447 5.875906 11 12 13 14 15 11 H 0.000000 12 H 2.470805 0.000000 13 O 5.257755 3.333142 0.000000 14 C 6.505123 4.383829 1.344570 0.000000 15 O 7.106890 4.836634 2.250676 1.211967 0.000000 16 C 7.301269 5.346703 2.355193 1.503481 2.415186 17 H 6.935589 5.063187 2.609745 2.138860 3.129907 18 H 8.287427 6.215503 3.279176 2.132426 2.571371 19 H 7.494848 5.786262 2.643577 2.135235 3.099426 20 H 4.738373 2.466585 2.076465 2.650527 2.644190 21 H 5.481988 3.698058 2.076600 2.634329 2.615792 16 17 18 19 20 16 C 0.000000 17 H 1.091074 0.000000 18 H 1.086869 1.783909 0.000000 19 H 1.091614 1.760905 1.781762 0.000000 20 H 4.038098 4.224414 4.695935 4.589124 0.000000 21 H 4.025095 4.560403 4.693329 4.216336 1.770851 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578174 -0.054401 -0.896459 2 6 0 -0.847959 -0.024638 -0.430695 3 6 0 -1.531517 -1.212757 -0.165166 4 6 0 -2.850319 -1.186115 0.278134 5 6 0 -3.500233 0.032223 0.458322 6 6 0 -2.827603 1.222168 0.191809 7 6 0 -1.508991 1.192135 -0.251337 8 1 0 -0.989438 2.120048 -0.463106 9 1 0 -3.330837 2.172381 0.324466 10 1 0 -4.528084 0.054147 0.800146 11 1 0 -3.371178 -2.114680 0.478786 12 1 0 -1.029975 -2.163232 -0.309433 13 8 0 1.440575 -0.004818 0.280033 14 6 0 2.765424 0.000846 0.050665 15 8 0 3.248340 -0.035978 -1.060325 16 6 0 3.545464 0.061624 1.334527 17 1 0 3.264711 -0.770354 1.982164 18 1 0 4.610230 0.022472 1.119993 19 1 0 3.309856 0.986075 1.865092 20 1 0 0.804062 -0.967941 -1.445932 21 1 0 0.814699 0.800946 -1.528638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0981363 0.4979370 0.4885492 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9302977996 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999964 -0.008503 -0.000001 -0.000238 Ang= -0.97 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1323 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1284 123. Error on total polarization charges = 0.01571 SCF Done: E(RB3LYP) = -499.604081389 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081308 -0.000122184 0.000107451 2 6 0.000061505 -0.000042919 0.000051343 3 6 -0.000105661 -0.000006601 0.000146159 4 6 -0.000122495 0.000008911 -0.000050244 5 6 0.000023882 0.000017117 -0.000156410 6 6 0.000062098 0.000028122 -0.000105721 7 6 0.000108880 0.000022264 0.000066375 8 1 -0.000047149 -0.000048494 0.000019284 9 1 -0.000023975 0.000007307 0.000032915 10 1 0.000003789 -0.000009543 0.000041584 11 1 0.000024255 -0.000008778 0.000009268 12 1 0.000031739 -0.000014292 -0.000056736 13 8 -0.000112985 0.000138160 -0.000098516 14 6 0.000063376 0.000037962 0.000135408 15 8 0.000021236 -0.000062693 -0.000054141 16 6 0.000008054 -0.000015336 -0.000022665 17 1 0.000008416 0.000023480 0.000005382 18 1 -0.000008371 0.000017787 -0.000011494 19 1 -0.000022993 0.000017558 0.000021405 20 1 -0.000002506 0.000016493 -0.000049869 21 1 -0.000052404 -0.000004319 -0.000030780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156410 RMS 0.000062428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152966 RMS 0.000039882 Search for a local minimum. Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.46D-07 DEPred=-8.65D-07 R= 5.15D-01 Trust test= 5.15D-01 RLast= 1.25D-02 DXMaxT set to 8.46D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00097 0.00566 0.00795 0.01930 0.02272 Eigenvalues --- 0.02805 0.02840 0.02849 0.02852 0.02858 Eigenvalues --- 0.02861 0.02866 0.02906 0.04970 0.06145 Eigenvalues --- 0.06756 0.07302 0.07399 0.10859 0.13969 Eigenvalues --- 0.15765 0.15954 0.16001 0.16002 0.16015 Eigenvalues --- 0.16054 0.16082 0.16615 0.21172 0.21985 Eigenvalues --- 0.22032 0.23079 0.23604 0.25035 0.25054 Eigenvalues --- 0.25754 0.27952 0.31073 0.31595 0.31945 Eigenvalues --- 0.32205 0.32215 0.32507 0.32875 0.33212 Eigenvalues --- 0.33269 0.33346 0.33514 0.38649 0.50462 Eigenvalues --- 0.50511 0.51294 0.55465 0.56573 0.56646 Eigenvalues --- 0.62818 0.99179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.62744179D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.70319 -2.00000 0.12565 1.53867 -1.78983 RFO-DIIS coefs: 0.42232 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01202985 RMS(Int)= 0.00002964 Iteration 2 RMS(Cart)= 0.00005403 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83564 0.00000 0.00005 -0.00018 -0.00013 2.83551 R2 2.75818 0.00015 -0.00042 0.00076 0.00034 2.75852 R3 2.05928 0.00001 -0.00012 0.00010 -0.00002 2.05926 R4 2.05903 0.00005 -0.00007 0.00014 0.00007 2.05911 R5 2.63844 -0.00008 0.00036 -0.00020 0.00015 2.63859 R6 2.63864 -0.00004 0.00006 -0.00026 -0.00020 2.63844 R7 2.62968 -0.00012 0.00000 -0.00023 -0.00022 2.62946 R8 2.04908 0.00005 -0.00003 0.00011 0.00008 2.04916 R9 2.63154 -0.00012 0.00036 -0.00025 0.00010 2.63165 R10 2.04736 0.00002 -0.00015 0.00016 0.00001 2.04736 R11 2.63170 -0.00007 0.00004 -0.00023 -0.00019 2.63151 R12 2.04737 0.00004 -0.00012 0.00016 0.00003 2.04740 R13 2.62938 -0.00011 0.00041 -0.00031 0.00010 2.62948 R14 2.04732 0.00004 -0.00012 0.00013 0.00001 2.04734 R15 2.04912 0.00004 -0.00015 0.00012 -0.00003 2.04908 R16 2.54087 -0.00007 0.00015 -0.00021 -0.00005 2.54081 R17 2.29029 0.00009 -0.00007 0.00014 0.00007 2.29036 R18 2.84117 0.00004 -0.00004 0.00012 0.00007 2.84124 R19 2.06183 0.00002 -0.00018 0.00024 0.00006 2.06189 R20 2.05389 0.00001 -0.00015 0.00011 -0.00003 2.05385 R21 2.06285 0.00003 -0.00013 0.00019 0.00006 2.06292 A1 1.88671 -0.00007 -0.00027 0.00003 -0.00024 1.88648 A2 1.94996 0.00003 -0.00022 0.00042 0.00019 1.95016 A3 1.95070 0.00006 0.00048 -0.00024 0.00024 1.95093 A4 1.88855 -0.00002 -0.00028 -0.00024 -0.00052 1.88803 A5 1.88888 0.00000 0.00050 -0.00045 0.00004 1.88892 A6 1.89710 -0.00001 -0.00019 0.00045 0.00025 1.89735 A7 2.10302 -0.00005 -0.00041 0.00029 -0.00012 2.10290 A8 2.10260 0.00006 0.00038 -0.00025 0.00013 2.10273 A9 2.07755 -0.00001 0.00003 -0.00004 -0.00001 2.07754 A10 2.10398 0.00002 -0.00001 0.00001 0.00000 2.10398 A11 2.08767 -0.00004 -0.00017 -0.00005 -0.00022 2.08746 A12 2.09153 0.00002 0.00018 0.00004 0.00021 2.09174 A13 2.09471 -0.00001 0.00000 -0.00002 -0.00002 2.09469 A14 2.09233 0.00000 0.00003 0.00005 0.00008 2.09241 A15 2.09614 0.00001 -0.00004 -0.00003 -0.00007 2.09608 A16 2.09137 0.00002 0.00002 0.00002 0.00004 2.09142 A17 2.09589 -0.00001 -0.00008 0.00005 -0.00003 2.09587 A18 2.09590 -0.00001 0.00006 -0.00007 -0.00002 2.09589 A19 2.09466 0.00000 -0.00001 -0.00002 -0.00004 2.09462 A20 2.09629 -0.00002 0.00005 -0.00005 0.00000 2.09629 A21 2.09223 0.00002 -0.00003 0.00007 0.00004 2.09227 A22 2.10408 -0.00002 -0.00003 0.00005 0.00002 2.10410 A23 2.08724 0.00005 0.00025 -0.00022 0.00003 2.08727 A24 2.09186 -0.00004 -0.00022 0.00016 -0.00006 2.09180 A25 2.03179 0.00000 -0.00002 -0.00004 -0.00006 2.03172 A26 2.15180 -0.00000 -0.00034 0.00028 -0.00006 2.15173 A27 1.94520 -0.00001 -0.00004 0.00009 0.00004 1.94524 A28 2.18619 0.00001 0.00039 -0.00037 0.00002 2.18621 A29 1.92042 0.00001 -0.00009 0.00009 -0.00000 1.92042 A30 1.91587 0.00002 0.00017 -0.00010 0.00007 1.91594 A31 1.91484 0.00000 -0.00006 0.00007 0.00001 1.91485 A32 1.91961 -0.00001 0.00003 0.00002 0.00005 1.91966 A33 1.87730 -0.00001 -0.00020 0.00002 -0.00018 1.87712 A34 1.91547 -0.00001 0.00014 -0.00010 0.00005 1.91551 D1 -1.57962 0.00004 0.01470 0.00185 0.01655 -1.56308 D2 1.55741 0.00001 0.01348 0.00179 0.01527 1.57268 D3 0.49648 -0.00001 0.01405 0.00182 0.01587 0.51234 D4 -2.64967 -0.00004 0.01283 0.00176 0.01459 -2.63509 D5 2.62663 0.00004 0.01398 0.00253 0.01651 2.64314 D6 -0.51952 0.00001 0.01275 0.00247 0.01522 -0.50430 D7 -3.12177 -0.00007 -0.00485 -0.00126 -0.00610 -3.12788 D8 1.04675 -0.00005 -0.00426 -0.00164 -0.00590 1.04086 D9 -1.00604 -0.00003 -0.00414 -0.00179 -0.00593 -1.01198 D10 3.13164 -0.00005 -0.00164 -0.00013 -0.00177 3.12987 D11 -0.01363 -0.00004 -0.00158 -0.00024 -0.00181 -0.01544 D12 -0.00546 -0.00002 -0.00043 -0.00007 -0.00051 -0.00597 D13 3.13246 -0.00001 -0.00037 -0.00018 -0.00055 3.13191 D14 -3.13162 0.00005 0.00149 0.00003 0.00151 -3.13011 D15 0.01368 0.00004 0.00125 0.00051 0.00176 0.01544 D16 0.00548 0.00002 0.00028 -0.00003 0.00025 0.00573 D17 -3.13240 0.00001 0.00004 0.00045 0.00050 -3.13191 D18 0.00190 0.00000 0.00030 0.00007 0.00036 0.00226 D19 3.13920 -0.00000 0.00006 -0.00009 -0.00003 3.13917 D20 -3.13601 -0.00000 0.00024 0.00017 0.00041 -3.13561 D21 0.00130 -0.00001 -0.00000 0.00001 0.00001 0.00130 D22 0.00172 0.00001 -0.00000 0.00005 0.00005 0.00177 D23 3.13792 -0.00000 -0.00007 -0.00025 -0.00032 3.13759 D24 -3.13557 0.00001 0.00024 0.00021 0.00044 -3.13513 D25 0.00062 0.00000 0.00017 -0.00009 0.00007 0.00069 D26 -0.00171 -0.00000 -0.00015 -0.00015 -0.00030 -0.00201 D27 3.13488 -0.00000 0.00002 -0.00022 -0.00020 3.13469 D28 -3.13790 0.00001 -0.00008 0.00015 0.00007 -3.13783 D29 -0.00131 0.00001 0.00009 0.00008 0.00017 -0.00114 D30 -0.00193 -0.00001 0.00001 0.00015 0.00015 -0.00178 D31 3.13594 -0.00000 0.00025 -0.00034 -0.00009 3.13584 D32 -3.13853 -0.00001 -0.00016 0.00021 0.00005 -3.13848 D33 -0.00067 -0.00000 0.00007 -0.00027 -0.00020 -0.00086 D34 -0.00328 -0.00000 0.00094 -0.00017 0.00077 -0.00251 D35 3.13565 -0.00001 0.00109 -0.00019 0.00090 3.13655 D36 0.98520 0.00000 0.00019 0.00049 0.00068 0.98588 D37 3.10008 0.00000 0.00028 0.00051 0.00079 3.10087 D38 -1.07690 0.00001 0.00052 0.00037 0.00089 -1.07600 D39 -2.15912 -0.00000 0.00033 0.00048 0.00081 -2.15831 D40 -0.04424 0.00000 0.00042 0.00050 0.00092 -0.04332 D41 2.06197 0.00001 0.00067 0.00035 0.00103 2.06299 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.040079 0.001800 NO RMS Displacement 0.012028 0.001200 NO Predicted change in Energy=-1.194772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225895 -0.137295 -0.013137 2 6 0 -0.134381 -0.081637 1.483524 3 6 0 1.067368 0.258867 2.107595 4 6 0 1.150017 0.324431 3.495041 5 6 0 0.029270 0.046705 4.273598 6 6 0 -1.172181 -0.298422 3.659958 7 6 0 -1.251615 -0.362826 2.272258 8 1 0 -2.187040 -0.637052 1.797340 9 1 0 -2.045190 -0.521629 4.261455 10 1 0 0.093366 0.093806 5.354112 11 1 0 2.088514 0.587540 3.968105 12 1 0 1.943198 0.470223 1.504184 13 8 0 -0.608192 1.187121 -0.493369 14 6 0 -0.755008 1.321722 -1.823075 15 8 0 -0.583868 0.412958 -2.606537 16 6 0 -1.155161 2.722982 -2.193105 17 1 0 -0.423641 3.434755 -1.807405 18 1 0 -1.225903 2.811900 -3.274000 19 1 0 -2.118673 2.962735 -1.739388 20 1 0 0.729507 -0.400507 -0.466349 21 1 0 -0.979035 -0.850987 -0.345885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500488 0.000000 3 C 2.515348 1.396283 0.000000 4 C 3.796529 2.420902 1.391451 0.000000 5 C 4.298262 2.797815 2.411272 1.392608 0.000000 6 C 3.796451 2.420927 2.781364 2.409927 1.392534 7 C 2.515153 1.396202 2.406512 2.781250 2.411170 8 H 2.715451 2.149506 3.389705 3.865564 3.392847 9 H 4.661510 3.400247 3.864751 3.393015 2.150938 10 H 5.381700 3.881250 3.393494 2.150778 1.083438 11 H 4.661776 3.400324 2.147618 1.083417 2.150886 12 H 2.715936 2.149724 1.084368 2.148000 3.392955 13 O 1.459744 2.396320 3.230197 4.443303 4.942761 14 C 2.384233 3.645297 4.461040 5.736380 6.277753 15 O 2.675191 4.144304 4.997335 6.343772 6.917104 16 C 3.714429 4.735555 5.432082 6.589529 7.098139 17 H 4.002255 4.824821 5.257052 6.345584 6.975859 18 H 4.508991 5.674329 6.382682 7.592918 8.135601 19 H 4.021534 4.857239 5.679880 6.711499 7.019465 20 H 1.089714 2.156382 2.678452 4.049070 4.812216 21 H 1.089632 2.156868 3.382174 4.546117 4.812708 6 7 8 9 10 6 C 0.000000 7 C 1.391462 0.000000 8 H 2.148012 1.084328 0.000000 9 H 1.083404 2.147529 2.470892 0.000000 10 H 2.150724 3.393422 4.287778 2.479130 0.000000 11 H 3.392936 3.864654 4.948960 4.289966 2.478992 12 H 3.865717 3.389799 4.286125 4.949096 4.287834 13 O 4.446914 3.234969 3.326818 5.252917 5.990039 14 C 5.732586 4.456015 4.358316 6.487219 7.330725 15 O 6.334124 4.985014 4.802792 7.083659 7.995776 16 C 6.586920 5.428718 5.317730 7.278804 8.088997 17 H 6.662506 5.634786 5.716938 7.423843 7.919379 18 H 7.599787 6.390660 6.207862 8.280503 9.141818 19 H 6.378396 5.282466 5.046939 6.939474 7.965025 20 H 4.544584 3.380271 3.699526 5.483223 5.875950 21 H 4.048384 2.677177 2.469506 4.740542 5.876449 11 12 13 14 15 11 H 0.000000 12 H 2.470989 0.000000 13 O 5.247521 3.318698 0.000000 14 C 6.493258 4.367610 1.344540 0.000000 15 O 7.099156 4.825698 2.250644 1.212004 0.000000 16 C 7.282997 5.323974 2.355238 1.503521 2.415266 17 H 6.911879 5.035573 2.610098 2.138916 3.129783 18 H 8.269294 6.193359 3.279235 2.132500 2.571505 19 H 7.477797 5.764735 2.643278 2.135301 3.099828 20 H 4.742100 2.472694 2.076230 2.647747 2.639523 21 H 5.485410 3.702405 2.076815 2.636843 2.619973 16 17 18 19 20 16 C 0.000000 17 H 1.091104 0.000000 18 H 1.086851 1.783950 0.000000 19 H 1.091648 1.760841 1.781804 0.000000 20 H 4.036068 4.223437 4.693196 4.587391 0.000000 21 H 4.026971 4.562027 4.695907 4.217239 1.771034 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578215 0.003964 -0.898925 2 6 0 -0.848037 0.002459 -0.432803 3 6 0 -1.522838 -1.201456 -0.221048 4 6 0 -2.841016 -1.204490 0.224522 5 6 0 -3.499384 -0.000253 0.460572 6 6 0 -2.835799 1.205321 0.247502 7 6 0 -1.517525 1.204938 -0.197830 8 1 0 -1.005046 2.145244 -0.368003 9 1 0 -3.345716 2.144870 0.423561 10 1 0 -4.526962 -0.001297 0.803968 11 1 0 -3.355094 -2.144896 0.383122 12 1 0 -1.014621 -2.140672 -0.409315 13 8 0 1.440019 -0.015919 0.279103 14 6 0 2.764999 -0.000925 0.051083 15 8 0 3.248468 0.024974 -1.060015 16 6 0 3.544460 -0.016768 1.336682 17 1 0 3.261372 -0.884356 1.934729 18 1 0 4.609256 -0.045799 1.120784 19 1 0 3.310551 0.875738 1.920133 20 1 0 0.806589 -0.874431 -1.502036 21 1 0 0.813316 0.896430 -1.478174 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0965201 0.4980381 0.4887194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9458653242 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999658 -0.026159 0.000015 -0.000670 Ang= -3.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9198003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 749 198. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1061 975. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604082734 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074650 -0.000090908 0.000051610 2 6 0.000018473 0.000008463 0.000066365 3 6 -0.000084779 -0.000021562 0.000085142 4 6 -0.000085192 -0.000012229 -0.000053569 5 6 0.000002777 -0.000000166 -0.000108096 6 6 0.000067107 0.000008807 -0.000076484 7 6 0.000082148 0.000015749 0.000060909 8 1 -0.000051496 -0.000021186 -0.000011154 9 1 -0.000021726 0.000006718 0.000026369 10 1 0.000003350 0.000002505 0.000030446 11 1 0.000023693 -0.000002461 0.000003381 12 1 0.000030539 -0.000005048 -0.000011501 13 8 -0.000104573 0.000105948 -0.000071986 14 6 0.000077260 -0.000002296 0.000107637 15 8 0.000014819 -0.000016177 -0.000037218 16 6 -0.000033808 -0.000018831 0.000024707 17 1 0.000015778 0.000012018 -0.000004957 18 1 -0.000008622 0.000014762 -0.000021414 19 1 -0.000006392 0.000012131 0.000000898 20 1 0.000006179 -0.000010215 -0.000065360 21 1 -0.000020183 0.000013979 0.000004276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108096 RMS 0.000047417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100600 RMS 0.000028537 Search for a local minimum. Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.35D-06 DEPred=-1.19D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 1.4220D+00 1.2012D-01 Trust test= 1.13D+00 RLast= 4.00D-02 DXMaxT set to 8.46D-01 ITU= 1 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00109 0.00509 0.00606 0.01939 0.02415 Eigenvalues --- 0.02790 0.02833 0.02844 0.02856 0.02856 Eigenvalues --- 0.02861 0.02867 0.02889 0.04982 0.05993 Eigenvalues --- 0.06886 0.07338 0.07509 0.10829 0.14025 Eigenvalues --- 0.15822 0.15990 0.16000 0.16001 0.16023 Eigenvalues --- 0.16038 0.16251 0.16613 0.21278 0.21994 Eigenvalues --- 0.22047 0.23166 0.23554 0.25027 0.25466 Eigenvalues --- 0.25736 0.28001 0.31061 0.31597 0.31925 Eigenvalues --- 0.32208 0.32239 0.32524 0.32798 0.33210 Eigenvalues --- 0.33269 0.33344 0.33468 0.37522 0.50459 Eigenvalues --- 0.50535 0.51325 0.55411 0.56531 0.56642 Eigenvalues --- 0.59379 0.98634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.06257714D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46082 2.53918 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00210872 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83551 0.00002 -0.00011 0.00005 -0.00006 2.83545 R2 2.75852 0.00010 -0.00088 0.00114 0.00026 2.75877 R3 2.05926 0.00004 -0.00025 0.00024 -0.00001 2.05925 R4 2.05911 0.00000 -0.00025 0.00021 -0.00004 2.05907 R5 2.63859 -0.00007 0.00046 -0.00045 0.00001 2.63861 R6 2.63844 -0.00003 0.00029 -0.00025 0.00004 2.63848 R7 2.62946 -0.00010 0.00028 -0.00039 -0.00011 2.62935 R8 2.04916 0.00003 -0.00034 0.00033 -0.00001 2.04915 R9 2.63165 -0.00008 0.00043 -0.00049 -0.00007 2.63158 R10 2.04736 0.00002 -0.00024 0.00021 -0.00003 2.04733 R11 2.63151 -0.00006 0.00028 -0.00031 -0.00003 2.63148 R12 2.04740 0.00003 -0.00026 0.00028 0.00001 2.04741 R13 2.62948 -0.00007 0.00044 -0.00048 -0.00004 2.62945 R14 2.04734 0.00003 -0.00024 0.00024 0.00000 2.04734 R15 2.04908 0.00005 -0.00012 0.00021 0.00009 2.04917 R16 2.54081 -0.00007 0.00032 -0.00044 -0.00011 2.54070 R17 2.29036 0.00004 -0.00008 0.00017 0.00009 2.29045 R18 2.84124 0.00002 -0.00038 0.00035 -0.00004 2.84121 R19 2.06189 0.00001 -0.00022 0.00022 -0.00000 2.06189 R20 2.05385 0.00002 -0.00027 0.00021 -0.00006 2.05379 R21 2.06292 0.00001 -0.00014 0.00017 0.00003 2.06294 A1 1.88648 -0.00005 0.00009 -0.00043 -0.00034 1.88613 A2 1.95016 0.00006 -0.00037 0.00079 0.00042 1.95058 A3 1.95093 0.00001 0.00013 0.00019 0.00032 1.95125 A4 1.88803 0.00001 0.00032 -0.00050 -0.00018 1.88785 A5 1.88892 -0.00001 0.00032 -0.00056 -0.00024 1.88868 A6 1.89735 -0.00001 -0.00046 0.00044 -0.00002 1.89734 A7 2.10290 -0.00001 -0.00040 0.00019 -0.00021 2.10269 A8 2.10273 0.00001 0.00029 -0.00008 0.00021 2.10294 A9 2.07754 -0.00000 0.00011 -0.00011 0.00000 2.07754 A10 2.10398 0.00001 0.00003 0.00004 0.00007 2.10405 A11 2.08746 0.00000 -0.00040 0.00012 -0.00027 2.08718 A12 2.09174 -0.00001 0.00037 -0.00017 0.00020 2.09194 A13 2.09469 -0.00000 -0.00013 0.00005 -0.00009 2.09460 A14 2.09241 -0.00001 0.00009 -0.00007 0.00002 2.09243 A15 2.09608 0.00001 0.00004 0.00002 0.00006 2.09614 A16 2.09142 0.00001 0.00009 -0.00003 0.00006 2.09148 A17 2.09587 -0.00001 -0.00010 0.00006 -0.00004 2.09583 A18 2.09589 -0.00000 0.00001 -0.00003 -0.00003 2.09586 A19 2.09462 0.00000 0.00006 -0.00002 0.00004 2.09466 A20 2.09629 -0.00001 0.00008 -0.00017 -0.00009 2.09620 A21 2.09227 0.00001 -0.00014 0.00019 0.00005 2.09232 A22 2.10410 -0.00001 -0.00017 0.00007 -0.00010 2.10401 A23 2.08727 0.00002 0.00015 0.00005 0.00021 2.08748 A24 2.09180 -0.00001 0.00002 -0.00013 -0.00011 2.09169 A25 2.03172 -0.00002 0.00002 -0.00001 0.00000 2.03173 A26 2.15173 0.00002 -0.00024 0.00028 0.00004 2.15177 A27 1.94524 -0.00000 0.00006 -0.00007 -0.00000 1.94524 A28 2.18621 -0.00001 0.00018 -0.00021 -0.00004 2.18617 A29 1.92042 -0.00000 -0.00045 0.00032 -0.00012 1.92029 A30 1.91594 0.00001 -0.00010 0.00017 0.00007 1.91601 A31 1.91485 0.00001 -0.00001 0.00001 -0.00000 1.91484 A32 1.91966 -0.00001 0.00061 -0.00041 0.00020 1.91986 A33 1.87712 -0.00000 -0.00048 0.00020 -0.00028 1.87684 A34 1.91551 -0.00001 0.00043 -0.00030 0.00013 1.91565 D1 -1.56308 -0.00002 0.00069 0.00016 0.00084 -1.56223 D2 1.57268 -0.00003 0.00075 -0.00084 -0.00009 1.57258 D3 0.51234 -0.00001 0.00092 -0.00027 0.00065 0.51300 D4 -2.63509 -0.00002 0.00099 -0.00127 -0.00028 -2.63537 D5 2.64314 0.00002 0.00016 0.00101 0.00117 2.64430 D6 -0.50430 0.00001 0.00022 0.00001 0.00023 -0.50407 D7 -3.12788 -0.00002 -0.00296 -0.00069 -0.00364 -3.13152 D8 1.04086 -0.00006 -0.00275 -0.00109 -0.00385 1.03701 D9 -1.01198 -0.00004 -0.00256 -0.00104 -0.00360 -1.01558 D10 3.12987 -0.00002 0.00030 -0.00147 -0.00117 3.12870 D11 -0.01544 -0.00002 0.00041 -0.00136 -0.00095 -0.01639 D12 -0.00597 -0.00001 0.00024 -0.00048 -0.00024 -0.00621 D13 3.13191 -0.00001 0.00034 -0.00037 -0.00003 3.13188 D14 -3.13011 0.00002 -0.00001 0.00143 0.00142 -3.12869 D15 0.01544 0.00001 -0.00039 0.00141 0.00103 0.01647 D16 0.00573 0.00001 0.00005 0.00044 0.00049 0.00622 D17 -3.13191 0.00000 -0.00032 0.00043 0.00010 -3.13180 D18 0.00226 -0.00000 -0.00017 0.00007 -0.00010 0.00217 D19 3.13917 0.00000 -0.00003 -0.00002 -0.00005 3.13912 D20 -3.13561 -0.00000 -0.00027 -0.00004 -0.00031 -3.13592 D21 0.00130 -0.00000 -0.00014 -0.00013 -0.00026 0.00104 D22 0.00177 0.00001 -0.00019 0.00038 0.00019 0.00196 D23 3.13759 0.00001 -0.00008 0.00011 0.00004 3.13763 D24 -3.13513 0.00001 -0.00033 0.00047 0.00014 -3.13499 D25 0.00069 0.00000 -0.00021 0.00020 -0.00001 0.00068 D26 -0.00201 -0.00000 0.00048 -0.00042 0.00006 -0.00195 D27 3.13469 0.00000 0.00013 -0.00001 0.00013 3.13481 D28 -3.13783 -0.00000 0.00036 -0.00015 0.00021 -3.13762 D29 -0.00114 0.00000 0.00002 0.00026 0.00028 -0.00086 D30 -0.00178 -0.00001 -0.00041 0.00000 -0.00040 -0.00218 D31 3.13584 0.00000 -0.00003 0.00002 -0.00001 3.13583 D32 -3.13848 -0.00001 -0.00006 -0.00041 -0.00047 -3.13895 D33 -0.00086 -0.00000 0.00031 -0.00039 -0.00008 -0.00094 D34 -0.00251 -0.00003 0.00214 -0.00198 0.00016 -0.00235 D35 3.13655 -0.00004 0.00214 -0.00208 0.00005 3.13660 D36 0.98588 0.00002 -0.00078 0.00138 0.00060 0.98648 D37 3.10087 0.00001 -0.00038 0.00119 0.00081 3.10168 D38 -1.07600 0.00001 0.00008 0.00094 0.00101 -1.07499 D39 -2.15831 0.00000 -0.00079 0.00128 0.00049 -2.15782 D40 -0.04332 -0.00000 -0.00038 0.00109 0.00070 -0.04262 D41 2.06299 -0.00000 0.00007 0.00083 0.00090 2.06390 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008972 0.001800 NO RMS Displacement 0.002109 0.001200 NO Predicted change in Energy=-4.057496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227411 -0.138731 -0.013312 2 6 0 -0.135229 -0.083125 1.483277 3 6 0 1.066625 0.258523 2.106533 4 6 0 1.149904 0.325489 3.493818 5 6 0 0.029587 0.048127 4.273062 6 6 0 -1.171945 -0.298246 3.660319 7 6 0 -1.251956 -0.364347 2.272753 8 1 0 -2.187558 -0.639581 1.798661 9 1 0 -2.044583 -0.521039 4.262510 10 1 0 0.094118 0.096341 5.353507 11 1 0 2.088496 0.589435 3.966194 12 1 0 1.941903 0.469834 1.502313 13 8 0 -0.610150 1.185945 -0.492889 14 6 0 -0.753456 1.322119 -1.822757 15 8 0 -0.579120 0.414574 -2.607004 16 6 0 -1.154342 2.723348 -2.192031 17 1 0 -0.424392 3.435377 -1.803840 18 1 0 -1.223030 2.813460 -3.272930 19 1 0 -2.118930 2.961653 -1.739804 20 1 0 0.727672 -0.401582 -0.467392 21 1 0 -0.980746 -0.852182 -0.346068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500456 0.000000 3 C 2.515171 1.396290 0.000000 4 C 3.796374 2.420910 1.391395 0.000000 5 C 4.298135 2.797730 2.411132 1.392573 0.000000 6 C 3.796466 2.420862 2.781266 2.409927 1.392518 7 C 2.515291 1.396223 2.406536 2.781331 2.411167 8 H 2.715929 2.149689 3.389850 3.865690 3.392835 9 H 4.661644 3.400226 3.864656 3.392969 2.150870 10 H 5.381579 3.881172 3.393363 2.150729 1.083444 11 H 4.661557 3.400318 2.147571 1.083403 2.150880 12 H 2.715400 2.149559 1.084364 2.148066 3.392909 13 O 1.459880 2.396105 3.229347 4.442072 4.941476 14 C 2.384302 3.645103 4.459064 5.734285 6.276561 15 O 2.675273 4.144290 4.995024 6.341726 6.916655 16 C 3.714501 4.735269 5.430075 6.586969 7.096191 17 H 4.002379 4.823755 5.254193 6.341529 6.971965 18 H 4.509079 5.674066 6.380348 7.590105 8.133763 19 H 4.021318 4.857365 5.678819 6.710100 7.018498 20 H 1.089708 2.156646 2.678753 4.049456 4.812636 21 H 1.089611 2.157046 3.382402 4.546570 4.813282 6 7 8 9 10 6 C 0.000000 7 C 1.391442 0.000000 8 H 2.147964 1.084374 0.000000 9 H 1.083405 2.147544 2.470839 0.000000 10 H 2.150698 3.393405 4.287721 2.479007 0.000000 11 H 3.392935 3.864720 4.949071 4.289906 2.478976 12 H 3.865616 3.389715 4.286148 4.948998 4.287832 13 O 4.446075 3.234825 3.327456 5.252163 5.988621 14 C 5.732787 4.457114 4.361145 6.488044 7.329371 15 O 6.335527 4.987129 4.807099 7.086126 7.995265 16 C 6.586376 5.429336 5.320005 7.278714 8.086716 17 H 6.660016 5.633948 5.717696 7.421512 7.914899 18 H 7.599689 6.391705 6.210865 8.281104 9.139641 19 H 6.378484 5.283420 5.049191 6.939917 7.963835 20 H 4.545022 3.380637 3.700028 5.483762 5.876409 21 H 4.049017 2.677641 2.470112 4.741349 5.877090 11 12 13 14 15 11 H 0.000000 12 H 2.471133 0.000000 13 O 5.246135 3.317622 0.000000 14 C 6.490413 4.364338 1.344481 0.000000 15 O 7.096032 4.821317 2.250657 1.212054 0.000000 16 C 7.279651 5.321019 2.355173 1.503501 2.415268 17 H 6.907045 5.032339 2.610180 2.138808 3.129579 18 H 8.265434 6.189695 3.279185 2.132510 2.571523 19 H 7.475845 5.762885 2.642793 2.135291 3.100106 20 H 4.742429 2.472542 2.076213 2.646111 2.636618 21 H 5.485809 3.702177 2.076743 2.638155 2.622558 16 17 18 19 20 16 C 0.000000 17 H 1.091103 0.000000 18 H 1.086821 1.784049 0.000000 19 H 1.091663 1.760675 1.781873 0.000000 20 H 4.035040 4.223221 4.691778 4.586232 0.000000 21 H 4.027671 4.562652 4.697037 4.217025 1.771003 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578254 0.006283 -0.899798 2 6 0 -0.848066 0.003559 -0.433996 3 6 0 -1.521355 -1.201096 -0.221594 4 6 0 -2.839125 -1.205665 0.224993 5 6 0 -3.498587 -0.002166 0.461544 6 6 0 -2.836624 1.204153 0.247752 7 6 0 -1.518815 1.205332 -0.198892 8 1 0 -1.007716 2.146343 -0.369599 9 1 0 -3.347516 2.143070 0.424361 10 1 0 -4.525888 -0.004354 0.805783 11 1 0 -3.351988 -2.146643 0.384030 12 1 0 -1.011930 -2.139612 -0.410059 13 8 0 1.439497 -0.012978 0.278819 14 6 0 2.764563 -0.001261 0.051461 15 8 0 3.248715 0.021471 -1.059464 16 6 0 3.543321 -0.016158 1.337474 17 1 0 3.258438 -0.882300 1.936761 18 1 0 4.608172 -0.047057 1.122257 19 1 0 3.310224 0.877528 1.919469 20 1 0 0.807971 -0.871818 -1.502818 21 1 0 0.813149 0.899013 -1.478686 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0951059 0.4981564 0.4888713 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9639068608 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000097 0.000032 -0.000106 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1130 295. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1061 975. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604083218 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058633 -0.000038999 0.000004503 2 6 0.000009669 0.000009304 0.000076627 3 6 -0.000092459 -0.000018515 0.000023157 4 6 -0.000070897 -0.000019844 -0.000051991 5 6 -0.000001158 -0.000011409 -0.000065486 6 6 0.000065777 -0.000011185 -0.000052937 7 6 0.000060547 0.000037608 0.000028046 8 1 -0.000017755 -0.000005980 -0.000016686 9 1 -0.000022267 -0.000004003 0.000019963 10 1 -0.000001300 0.000010206 0.000027869 11 1 0.000029818 0.000002010 0.000010144 12 1 0.000046931 0.000000661 0.000007357 13 8 -0.000081930 0.000076514 -0.000052076 14 6 0.000050477 -0.000053406 0.000050882 15 8 0.000012598 0.000023030 0.000001591 16 6 -0.000042700 -0.000008396 0.000076500 17 1 0.000029631 0.000019528 -0.000026510 18 1 -0.000004496 0.000024185 -0.000035304 19 1 -0.000007460 0.000000672 -0.000016734 20 1 0.000010123 -0.000021398 -0.000028316 21 1 -0.000031782 -0.000010582 0.000019399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092459 RMS 0.000037904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076243 RMS 0.000022697 Search for a local minimum. Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.84D-07 DEPred=-4.06D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.40D-03 DXMaxT set to 8.46D-01 ITU= 0 1 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00105 0.00364 0.00605 0.01899 0.02421 Eigenvalues --- 0.02763 0.02835 0.02838 0.02851 0.02856 Eigenvalues --- 0.02859 0.02866 0.02943 0.04979 0.06060 Eigenvalues --- 0.06877 0.07350 0.07758 0.10980 0.14028 Eigenvalues --- 0.15798 0.15932 0.15997 0.16001 0.16006 Eigenvalues --- 0.16029 0.16480 0.16797 0.20863 0.21990 Eigenvalues --- 0.22124 0.22829 0.23529 0.24995 0.25629 Eigenvalues --- 0.25702 0.28048 0.31130 0.31575 0.31953 Eigenvalues --- 0.32201 0.32308 0.32500 0.32799 0.33210 Eigenvalues --- 0.33272 0.33345 0.33563 0.37722 0.50379 Eigenvalues --- 0.50649 0.51256 0.55334 0.56452 0.56641 Eigenvalues --- 0.58780 0.98986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.39975030D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.36901 -1.78834 1.12440 -0.70507 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00274239 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83545 0.00001 -0.00009 0.00004 -0.00006 2.83539 R2 2.75877 0.00008 -0.00004 0.00023 0.00019 2.75896 R3 2.05925 0.00003 -0.00010 0.00007 -0.00003 2.05922 R4 2.05907 0.00002 -0.00016 0.00022 0.00007 2.05913 R5 2.63861 -0.00006 0.00014 -0.00020 -0.00005 2.63855 R6 2.63848 -0.00006 0.00020 -0.00022 -0.00002 2.63846 R7 2.62935 -0.00006 0.00000 -0.00009 -0.00009 2.62927 R8 2.04915 0.00003 -0.00015 0.00018 0.00003 2.04918 R9 2.63158 -0.00005 0.00004 -0.00013 -0.00009 2.63149 R10 2.04733 0.00003 -0.00012 0.00015 0.00002 2.04736 R11 2.63148 -0.00005 0.00010 -0.00013 -0.00003 2.63145 R12 2.04741 0.00003 -0.00009 0.00012 0.00003 2.04745 R13 2.62945 -0.00005 0.00008 -0.00016 -0.00007 2.62937 R14 2.04734 0.00003 -0.00008 0.00012 0.00003 2.04737 R15 2.04917 0.00002 0.00008 -0.00003 0.00005 2.04921 R16 2.54070 -0.00005 -0.00003 -0.00007 -0.00009 2.54061 R17 2.29045 -0.00001 0.00009 -0.00005 0.00004 2.29049 R18 2.84121 0.00003 -0.00020 0.00023 0.00002 2.84123 R19 2.06189 0.00002 -0.00009 0.00012 0.00003 2.06191 R20 2.05379 0.00004 -0.00017 0.00019 0.00002 2.05381 R21 2.06294 -0.00000 -0.00003 0.00003 0.00000 2.06295 A1 1.88613 -0.00001 -0.00038 0.00015 -0.00023 1.88590 A2 1.95058 0.00002 0.00040 -0.00018 0.00022 1.95080 A3 1.95125 -0.00002 0.00043 -0.00035 0.00008 1.95133 A4 1.88785 0.00002 -0.00001 0.00020 0.00019 1.88804 A5 1.88868 -0.00001 -0.00022 0.00003 -0.00019 1.88848 A6 1.89734 0.00000 -0.00024 0.00016 -0.00008 1.89726 A7 2.10269 0.00003 -0.00041 0.00029 -0.00012 2.10257 A8 2.10294 -0.00003 0.00036 -0.00026 0.00010 2.10303 A9 2.07754 0.00000 0.00005 -0.00003 0.00002 2.07756 A10 2.10405 -0.00000 0.00011 -0.00007 0.00004 2.10409 A11 2.08718 0.00003 -0.00046 0.00036 -0.00011 2.08708 A12 2.09194 -0.00003 0.00035 -0.00028 0.00007 2.09201 A13 2.09460 0.00001 -0.00016 0.00012 -0.00004 2.09456 A14 2.09243 -0.00001 0.00005 -0.00004 0.00000 2.09244 A15 2.09614 -0.00000 0.00011 -0.00007 0.00004 2.09618 A16 2.09148 -0.00001 0.00011 -0.00009 0.00002 2.09150 A17 2.09583 0.00000 -0.00008 0.00008 0.00000 2.09583 A18 2.09586 0.00000 -0.00003 0.00001 -0.00002 2.09584 A19 2.09466 -0.00000 0.00008 -0.00004 0.00004 2.09470 A20 2.09620 -0.00000 -0.00010 0.00002 -0.00008 2.09612 A21 2.09232 0.00001 0.00001 0.00003 0.00004 2.09235 A22 2.10401 0.00000 -0.00019 0.00012 -0.00007 2.10394 A23 2.08748 -0.00001 0.00033 -0.00019 0.00014 2.08762 A24 2.09169 0.00000 -0.00013 0.00007 -0.00007 2.09162 A25 2.03173 -0.00002 0.00002 -0.00005 -0.00003 2.03170 A26 2.15177 0.00001 -0.00002 0.00000 -0.00001 2.15176 A27 1.94524 0.00000 0.00001 0.00002 0.00004 1.94528 A28 2.18617 -0.00001 0.00000 -0.00003 -0.00002 2.18615 A29 1.92029 0.00001 -0.00033 0.00025 -0.00007 1.92022 A30 1.91601 0.00001 0.00004 0.00003 0.00007 1.91607 A31 1.91484 0.00001 -0.00001 0.00008 0.00007 1.91491 A32 1.91986 -0.00003 0.00048 -0.00050 -0.00002 1.91983 A33 1.87684 0.00001 -0.00050 0.00041 -0.00009 1.87675 A34 1.91565 -0.00002 0.00032 -0.00027 0.00005 1.91570 D1 -1.56223 -0.00003 -0.00240 -0.00037 -0.00277 -1.56500 D2 1.57258 -0.00002 -0.00336 0.00008 -0.00328 1.56930 D3 0.51300 0.00000 -0.00242 -0.00013 -0.00255 0.51045 D4 -2.63537 0.00000 -0.00338 0.00032 -0.00306 -2.63843 D5 2.64430 -0.00000 -0.00213 -0.00030 -0.00243 2.64187 D6 -0.50407 0.00000 -0.00310 0.00015 -0.00294 -0.50701 D7 -3.13152 -0.00001 -0.00463 -0.00013 -0.00476 -3.13628 D8 1.03701 -0.00003 -0.00489 -0.00012 -0.00500 1.03200 D9 -1.01558 -0.00004 -0.00447 -0.00044 -0.00491 -1.02049 D10 3.12870 -0.00000 -0.00108 0.00047 -0.00061 3.12809 D11 -0.01639 -0.00000 -0.00074 0.00017 -0.00058 -0.01697 D12 -0.00621 -0.00000 -0.00013 0.00003 -0.00011 -0.00632 D13 3.13188 -0.00001 0.00021 -0.00028 -0.00007 3.13181 D14 -3.12869 -0.00000 0.00159 -0.00085 0.00074 -3.12796 D15 0.01647 -0.00000 0.00087 -0.00020 0.00067 0.01714 D16 0.00622 -0.00000 0.00064 -0.00040 0.00023 0.00645 D17 -3.13180 0.00000 -0.00008 0.00024 0.00016 -3.13164 D18 0.00217 0.00000 -0.00027 0.00018 -0.00010 0.00207 D19 3.13912 -0.00000 -0.00007 -0.00002 -0.00009 3.13903 D20 -3.13592 0.00001 -0.00061 0.00048 -0.00014 -3.13605 D21 0.00104 0.00000 -0.00041 0.00028 -0.00013 0.00091 D22 0.00196 0.00000 0.00018 0.00000 0.00018 0.00214 D23 3.13763 0.00001 0.00010 0.00007 0.00016 3.13779 D24 -3.13499 0.00000 -0.00002 0.00020 0.00018 -3.13481 D25 0.00068 0.00001 -0.00011 0.00027 0.00016 0.00084 D26 -0.00195 -0.00001 0.00032 -0.00038 -0.00006 -0.00201 D27 3.13481 0.00000 0.00026 -0.00016 0.00010 3.13491 D28 -3.13762 -0.00001 0.00040 -0.00044 -0.00004 -3.13766 D29 -0.00086 -0.00000 0.00035 -0.00023 0.00012 -0.00073 D30 -0.00218 0.00001 -0.00073 0.00058 -0.00015 -0.00233 D31 3.13583 0.00000 -0.00001 -0.00007 -0.00007 3.13576 D32 -3.13895 -0.00000 -0.00068 0.00037 -0.00031 -3.13927 D33 -0.00094 -0.00000 0.00004 -0.00028 -0.00024 -0.00118 D34 -0.00235 -0.00003 0.00080 -0.00070 0.00010 -0.00224 D35 3.13660 -0.00003 0.00062 -0.00053 0.00009 3.13669 D36 0.98648 0.00002 0.00039 0.00091 0.00130 0.98778 D37 3.10168 0.00000 0.00080 0.00047 0.00127 3.10295 D38 -1.07499 -0.00000 0.00121 0.00020 0.00141 -1.07358 D39 -2.15782 0.00002 0.00021 0.00107 0.00128 -2.15654 D40 -0.04262 -0.00000 0.00062 0.00063 0.00125 -0.04137 D41 2.06390 -0.00001 0.00103 0.00037 0.00140 2.06529 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015099 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-3.522576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227872 -0.139420 -0.013415 2 6 0 -0.135431 -0.083867 1.483130 3 6 0 1.066878 0.256684 2.106049 4 6 0 1.150431 0.324371 3.493235 5 6 0 0.029865 0.048943 4.272719 6 6 0 -1.172116 -0.296432 3.660333 7 6 0 -1.252385 -0.363405 2.272863 8 1 0 -2.188405 -0.637947 1.799143 9 1 0 -2.044972 -0.517623 4.262830 10 1 0 0.094519 0.097856 5.353144 11 1 0 2.089439 0.587381 3.965332 12 1 0 1.942290 0.466601 1.501510 13 8 0 -0.613181 1.184828 -0.492422 14 6 0 -0.751592 1.322644 -1.822589 15 8 0 -0.571130 0.416898 -2.607564 16 6 0 -1.155611 2.723132 -2.191311 17 1 0 -0.428827 3.436810 -1.800175 18 1 0 -1.221514 2.814425 -3.272295 19 1 0 -2.122117 2.958125 -1.741450 20 1 0 0.727412 -0.400656 -0.467966 21 1 0 -0.980225 -0.853957 -0.346179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500426 0.000000 3 C 2.515035 1.396263 0.000000 4 C 3.796237 2.420872 1.391347 0.000000 5 C 4.298006 2.797636 2.411019 1.392524 0.000000 6 C 3.796403 2.420767 2.781156 2.409884 1.392501 7 C 2.515325 1.396211 2.406515 2.781343 2.411145 8 H 2.716171 2.149784 3.389900 3.865725 3.392804 9 H 4.661669 3.400180 3.864565 3.392908 2.150823 10 H 5.381467 3.881097 3.393278 2.150702 1.083462 11 H 4.661395 3.400287 2.147540 1.083415 2.150872 12 H 2.715117 2.149483 1.084380 2.148078 3.392847 13 O 1.459981 2.395962 3.230495 4.442542 4.940680 14 C 2.384329 3.644956 4.458396 5.733431 6.275809 15 O 2.675243 4.144198 4.992683 6.339722 6.916276 16 C 3.714585 4.735138 5.430481 6.586802 7.095092 17 H 4.002788 4.823000 5.254419 6.340467 6.969081 18 H 4.509193 5.673952 6.380075 7.589393 8.132717 19 H 4.021077 4.857834 5.680732 6.711793 7.018875 20 H 1.089691 2.156763 2.678225 4.049163 4.812775 21 H 1.089646 2.157101 3.381948 4.546345 4.813494 6 7 8 9 10 6 C 0.000000 7 C 1.391403 0.000000 8 H 2.147907 1.084398 0.000000 9 H 1.083423 2.147544 2.470790 0.000000 10 H 2.150683 3.393383 4.287666 2.478915 0.000000 11 H 3.392918 3.864743 4.949117 4.289859 2.478984 12 H 3.865522 3.389667 4.286170 4.948923 4.287810 13 O 4.444312 3.233018 3.324923 5.249837 5.987737 14 C 5.732424 4.457161 4.361799 6.487815 7.328517 15 O 6.336920 4.989143 4.811168 7.088572 7.994857 16 C 6.584814 5.428161 5.318575 7.276634 8.085401 17 H 6.656329 5.631120 5.714442 7.416838 7.911541 18 H 7.598763 6.391270 6.210735 8.280020 9.138374 19 H 6.377610 5.282396 5.046972 6.938167 7.964162 20 H 4.545538 3.381290 3.701092 5.484544 5.876597 21 H 4.049666 2.678449 2.471592 4.742338 5.877355 11 12 13 14 15 11 H 0.000000 12 H 2.471166 0.000000 13 O 5.247159 3.319947 0.000000 14 C 6.489384 4.363421 1.344431 0.000000 15 O 7.093000 4.817078 2.250624 1.212076 0.000000 16 C 7.279838 5.322204 2.355172 1.503514 2.415284 17 H 6.906662 5.034427 2.610675 2.138779 3.129216 18 H 8.264707 6.189600 3.279230 2.132577 2.571576 19 H 7.478302 5.765751 2.642261 2.135350 3.100572 20 H 4.741885 2.471214 2.076426 2.644280 2.632961 21 H 5.485383 3.701205 2.076717 2.640010 2.626079 16 17 18 19 20 16 C 0.000000 17 H 1.091118 0.000000 18 H 1.086832 1.784055 0.000000 19 H 1.091664 1.760630 1.781915 0.000000 20 H 4.034073 4.223483 4.690343 4.585083 0.000000 21 H 4.028752 4.563860 4.698660 4.216951 1.770970 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578251 -0.002944 -0.900317 2 6 0 -0.848086 -0.000901 -0.434661 3 6 0 -1.521061 -1.203378 -0.209485 4 6 0 -2.838594 -1.203590 0.237679 5 6 0 -3.498095 0.002150 0.462117 6 6 0 -2.836491 1.206292 0.235444 7 6 0 -1.518960 1.203135 -0.211884 8 1 0 -1.008244 2.142497 -0.392677 9 1 0 -3.347499 2.146872 0.402728 10 1 0 -4.525216 0.003369 0.806955 11 1 0 -3.351226 -2.142984 0.406603 12 1 0 -1.011441 -2.143670 -0.388423 13 8 0 1.439177 -0.005606 0.278812 14 6 0 2.764277 -0.001312 0.051688 15 8 0 3.248758 0.002210 -1.059344 16 6 0 3.542728 0.002238 1.337984 17 1 0 3.256153 -0.854117 1.950413 18 1 0 4.607595 -0.033847 1.123604 19 1 0 3.311009 0.905103 1.906201 20 1 0 0.809086 -0.888580 -1.491750 21 1 0 0.812483 0.882387 -1.490786 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0943557 0.4982296 0.4889685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9777407503 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005995 0.000013 -0.000015 Ang= 0.69 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 751 197. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1038 788. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604083641 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025656 -0.000027434 -0.000016787 2 6 0.000012758 0.000014985 0.000059083 3 6 -0.000070044 -0.000012745 -0.000027565 4 6 -0.000037220 -0.000019255 -0.000024613 5 6 0.000002776 -0.000012962 -0.000018907 6 6 0.000031413 -0.000013045 -0.000023677 7 6 0.000035495 0.000026939 0.000018341 8 1 -0.000001504 0.000003752 -0.000018417 9 1 -0.000014178 -0.000011039 0.000009428 10 1 -0.000001964 0.000008812 0.000016715 11 1 0.000020996 0.000004317 0.000008852 12 1 0.000039197 0.000004000 0.000016554 13 8 -0.000044534 0.000045453 -0.000034088 14 6 0.000022910 -0.000073005 0.000010467 15 8 0.000006386 0.000038299 0.000009108 16 6 -0.000032610 0.000002269 0.000084126 17 1 0.000028881 0.000015743 -0.000033348 18 1 0.000000149 0.000020731 -0.000025781 19 1 -0.000006659 -0.000004962 -0.000019231 20 1 0.000011999 -0.000004784 -0.000010739 21 1 -0.000029904 -0.000006068 0.000020477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084126 RMS 0.000027631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041256 RMS 0.000016825 Search for a local minimum. Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -4.23D-07 DEPred=-3.52D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.16D-02 DXMaxT set to 8.46D-01 ITU= 0 0 1 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00103 0.00248 0.00627 0.01948 0.02472 Eigenvalues --- 0.02806 0.02837 0.02842 0.02852 0.02858 Eigenvalues --- 0.02859 0.02879 0.03061 0.04995 0.06091 Eigenvalues --- 0.06902 0.07353 0.07809 0.11156 0.14014 Eigenvalues --- 0.15745 0.15933 0.16000 0.16001 0.16011 Eigenvalues --- 0.16031 0.16519 0.17013 0.20890 0.22005 Eigenvalues --- 0.22186 0.23043 0.23621 0.24999 0.25639 Eigenvalues --- 0.26316 0.28337 0.31149 0.31549 0.31954 Eigenvalues --- 0.32195 0.32341 0.32433 0.32768 0.33211 Eigenvalues --- 0.33274 0.33350 0.33656 0.36783 0.50395 Eigenvalues --- 0.50889 0.51126 0.55253 0.56429 0.56719 Eigenvalues --- 0.57564 0.99453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.87510763D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54714 -0.30778 -0.23936 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00155995 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83539 0.00002 -0.00005 0.00006 0.00002 2.83541 R2 2.75896 0.00004 0.00017 -0.00003 0.00014 2.75910 R3 2.05922 0.00002 -0.00002 0.00001 -0.00001 2.05921 R4 2.05913 0.00002 0.00003 0.00003 0.00006 2.05919 R5 2.63855 -0.00004 -0.00003 -0.00003 -0.00005 2.63850 R6 2.63846 -0.00004 -0.00000 -0.00003 -0.00004 2.63842 R7 2.62927 -0.00001 -0.00007 0.00004 -0.00003 2.62923 R8 2.04918 0.00002 0.00001 0.00002 0.00004 2.04922 R9 2.63149 -0.00001 -0.00007 0.00002 -0.00004 2.63145 R10 2.04736 0.00002 0.00001 0.00003 0.00004 2.04739 R11 2.63145 -0.00002 -0.00002 0.00000 -0.00002 2.63142 R12 2.04745 0.00002 0.00002 0.00001 0.00003 2.04748 R13 2.62937 -0.00002 -0.00005 0.00000 -0.00005 2.62932 R14 2.04737 0.00002 0.00002 0.00002 0.00003 2.04741 R15 2.04921 0.00001 0.00005 -0.00002 0.00003 2.04924 R16 2.54061 -0.00002 -0.00008 0.00001 -0.00006 2.54054 R17 2.29049 -0.00003 0.00005 -0.00004 0.00000 2.29049 R18 2.84123 0.00003 0.00000 0.00004 0.00005 2.84128 R19 2.06191 0.00002 0.00002 0.00002 0.00003 2.06195 R20 2.05381 0.00003 -0.00000 0.00005 0.00004 2.05386 R21 2.06295 -0.00000 0.00001 -0.00002 -0.00002 2.06293 A1 1.88590 0.00003 -0.00021 0.00019 -0.00002 1.88589 A2 1.95080 0.00000 0.00022 -0.00008 0.00014 1.95094 A3 1.95133 -0.00003 0.00012 -0.00021 -0.00009 1.95124 A4 1.88804 -0.00000 0.00006 0.00002 0.00008 1.88812 A5 1.88848 -0.00001 -0.00016 -0.00002 -0.00018 1.88830 A6 1.89726 0.00001 -0.00004 0.00010 0.00006 1.89732 A7 2.10257 0.00004 -0.00012 0.00016 0.00004 2.10261 A8 2.10303 -0.00004 0.00010 -0.00014 -0.00003 2.10300 A9 2.07756 -0.00000 0.00001 -0.00001 -0.00000 2.07756 A10 2.10409 -0.00001 0.00004 -0.00005 -0.00001 2.10408 A11 2.08708 0.00004 -0.00012 0.00021 0.00009 2.08717 A12 2.09201 -0.00003 0.00008 -0.00016 -0.00008 2.09193 A13 2.09456 0.00001 -0.00004 0.00007 0.00002 2.09458 A14 2.09244 -0.00001 0.00001 -0.00003 -0.00002 2.09242 A15 2.09618 -0.00001 0.00004 -0.00004 -0.00000 2.09618 A16 2.09150 -0.00001 0.00003 -0.00005 -0.00002 2.09148 A17 2.09583 0.00001 -0.00001 0.00003 0.00002 2.09585 A18 2.09584 0.00001 -0.00002 0.00002 0.00000 2.09584 A19 2.09470 -0.00001 0.00003 -0.00004 -0.00001 2.09470 A20 2.09612 0.00000 -0.00006 0.00005 -0.00001 2.09611 A21 2.09235 0.00000 0.00003 -0.00002 0.00002 2.09237 A22 2.10394 0.00002 -0.00006 0.00008 0.00002 2.10395 A23 2.08762 -0.00003 0.00013 -0.00015 -0.00003 2.08759 A24 2.09162 0.00001 -0.00006 0.00007 0.00001 2.09163 A25 2.03170 -0.00002 -0.00001 -0.00005 -0.00006 2.03164 A26 2.15176 0.00002 0.00000 0.00005 0.00005 2.15181 A27 1.94528 -0.00001 0.00002 -0.00003 -0.00001 1.94527 A28 2.18615 -0.00001 -0.00002 -0.00003 -0.00005 2.18610 A29 1.92022 0.00001 -0.00007 0.00006 -0.00001 1.92022 A30 1.91607 0.00001 0.00005 -0.00006 -0.00001 1.91607 A31 1.91491 0.00001 0.00003 0.00008 0.00011 1.91502 A32 1.91983 -0.00003 0.00003 -0.00022 -0.00019 1.91964 A33 1.87675 0.00002 -0.00011 0.00023 0.00011 1.87686 A34 1.91570 -0.00001 0.00006 -0.00008 -0.00002 1.91567 D1 -1.56500 -0.00002 -0.00131 -0.00026 -0.00158 -1.56658 D2 1.56930 -0.00001 -0.00182 0.00028 -0.00154 1.56776 D3 0.51045 0.00000 -0.00124 -0.00016 -0.00140 0.50905 D4 -2.63843 0.00001 -0.00174 0.00038 -0.00136 -2.63980 D5 2.64187 -0.00000 -0.00105 -0.00024 -0.00129 2.64059 D6 -0.50701 0.00000 -0.00156 0.00031 -0.00125 -0.50826 D7 -3.13628 0.00000 -0.00348 0.00010 -0.00338 -3.13966 D8 1.03200 -0.00001 -0.00366 0.00007 -0.00359 1.02842 D9 -1.02049 -0.00003 -0.00355 -0.00005 -0.00360 -1.02409 D10 3.12809 0.00001 -0.00062 0.00061 -0.00000 3.12809 D11 -0.01697 0.00000 -0.00054 0.00044 -0.00010 -0.01707 D12 -0.00632 0.00000 -0.00012 0.00008 -0.00004 -0.00636 D13 3.13181 -0.00000 -0.00005 -0.00009 -0.00014 3.13167 D14 -3.12796 -0.00001 0.00074 -0.00076 -0.00002 -3.12798 D15 0.01714 -0.00001 0.00061 -0.00053 0.00008 0.01722 D16 0.00645 -0.00001 0.00024 -0.00023 0.00002 0.00647 D17 -3.13164 -0.00000 0.00011 0.00001 0.00012 -3.13152 D18 0.00207 0.00000 -0.00008 0.00007 -0.00001 0.00206 D19 3.13903 0.00000 -0.00006 0.00004 -0.00003 3.13901 D20 -3.13605 0.00001 -0.00015 0.00024 0.00009 -3.13596 D21 0.00091 0.00001 -0.00013 0.00021 0.00008 0.00099 D22 0.00214 -0.00000 0.00015 -0.00007 0.00008 0.00222 D23 3.13779 0.00000 0.00010 0.00004 0.00013 3.13793 D24 -3.13481 0.00000 0.00013 -0.00004 0.00009 -3.13472 D25 0.00084 0.00000 0.00008 0.00007 0.00015 0.00099 D26 -0.00201 -0.00000 -0.00002 -0.00008 -0.00010 -0.00211 D27 3.13491 -0.00000 0.00009 -0.00010 -0.00002 3.13490 D28 -3.13766 -0.00001 0.00003 -0.00019 -0.00016 -3.13782 D29 -0.00073 -0.00000 0.00013 -0.00021 -0.00007 -0.00081 D30 -0.00233 0.00001 -0.00018 0.00023 0.00005 -0.00228 D31 3.13576 0.00000 -0.00004 -0.00001 -0.00005 3.13570 D32 -3.13927 0.00000 -0.00028 0.00025 -0.00003 -3.13930 D33 -0.00118 -0.00000 -0.00015 0.00001 -0.00013 -0.00132 D34 -0.00224 -0.00001 0.00010 -0.00005 0.00004 -0.00220 D35 3.13669 -0.00001 0.00006 0.00005 0.00011 3.13680 D36 0.98778 0.00002 0.00085 0.00066 0.00152 0.98930 D37 3.10295 -0.00000 0.00089 0.00039 0.00128 3.10422 D38 -1.07358 -0.00001 0.00102 0.00030 0.00132 -1.07226 D39 -2.15654 0.00002 0.00082 0.00076 0.00158 -2.15495 D40 -0.04137 0.00000 0.00085 0.00049 0.00134 -0.04003 D41 2.06529 -0.00001 0.00098 0.00040 0.00138 2.06667 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009923 0.001800 NO RMS Displacement 0.001560 0.001200 NO Predicted change in Energy=-1.419550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228559 -0.139594 -0.013338 2 6 0 -0.135725 -0.083944 1.483187 3 6 0 1.066880 0.255971 2.105818 4 6 0 1.150740 0.323731 3.492965 5 6 0 0.030200 0.049030 4.272704 6 6 0 -1.172067 -0.295792 3.660592 7 6 0 -1.252646 -0.362813 2.273167 8 1 0 -2.188892 -0.636975 1.799638 9 1 0 -2.044936 -0.516440 4.263302 10 1 0 0.095063 0.098125 5.353124 11 1 0 2.090022 0.586231 3.964846 12 1 0 1.942379 0.465262 1.501153 13 8 0 -0.615359 1.184341 -0.492234 14 6 0 -0.750371 1.322993 -1.822629 15 8 0 -0.565878 0.418326 -2.607913 16 6 0 -1.156189 2.723004 -2.191295 17 1 0 -0.431085 3.437704 -1.798863 18 1 0 -1.220549 2.814722 -3.272359 19 1 0 -2.123766 2.956261 -1.742856 20 1 0 0.726736 -0.400037 -0.468305 21 1 0 -0.980540 -0.854714 -0.345787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500435 0.000000 3 C 2.515046 1.396234 0.000000 4 C 3.796222 2.420826 1.391331 0.000000 5 C 4.297987 2.797609 2.411001 1.392503 0.000000 6 C 3.796363 2.420739 2.781124 2.409843 1.392490 7 C 2.515291 1.396191 2.406471 2.781279 2.411111 8 H 2.716095 2.149762 3.389860 3.865676 3.392790 9 H 4.661640 3.400173 3.864552 3.392883 2.150822 10 H 5.381464 3.881085 3.393279 2.150708 1.083478 11 H 4.661394 3.400253 2.147529 1.083434 2.150868 12 H 2.715237 2.149527 1.084399 2.148031 3.392812 13 O 1.460055 2.396014 3.231357 4.443148 4.940679 14 C 2.384320 3.644953 4.457985 5.733087 6.275775 15 O 2.675235 4.144202 4.991144 6.338489 6.916255 16 C 3.714628 4.735200 5.430788 6.587051 7.095135 17 H 4.003271 4.822976 5.254889 6.340540 6.968488 18 H 4.509240 5.674004 6.379994 7.589312 8.132736 19 H 4.020866 4.858241 5.681908 6.713154 7.019867 20 H 1.089685 2.156867 2.678087 4.049109 4.812898 21 H 1.089676 2.157069 3.381703 4.546109 4.813399 6 7 8 9 10 6 C 0.000000 7 C 1.391378 0.000000 8 H 2.147903 1.084413 0.000000 9 H 1.083441 2.147548 2.470808 0.000000 10 H 2.150687 3.393364 4.287667 2.478911 0.000000 11 H 3.392899 3.864699 4.949087 4.289854 2.478997 12 H 3.865509 3.389676 4.286190 4.948928 4.287779 13 O 4.443724 3.232223 3.323533 5.248949 5.987719 14 C 5.732714 4.457552 4.362526 6.488295 7.328471 15 O 6.338106 4.990669 4.813973 7.090487 7.994841 16 C 6.584676 5.427982 5.318221 7.276379 8.085411 17 H 6.655352 5.630304 5.713327 7.415499 7.910787 18 H 7.598912 6.391449 6.211042 8.280244 9.138364 19 H 6.377996 5.282381 5.046271 6.938286 7.965242 20 H 4.545780 3.381569 3.701430 5.484872 5.876752 21 H 4.049710 2.678606 2.471917 4.742475 5.877279 11 12 13 14 15 11 H 0.000000 12 H 2.471076 0.000000 13 O 5.248084 3.321549 0.000000 14 C 6.488877 4.362813 1.344397 0.000000 15 O 7.091063 4.814352 2.250628 1.212077 0.000000 16 C 7.280231 5.322846 2.355162 1.503540 2.415280 17 H 6.907042 5.035757 2.611299 2.138810 3.128797 18 H 8.264575 6.189547 3.279252 2.132613 2.571536 19 H 7.480035 5.767340 2.641789 2.135449 3.101040 20 H 4.741741 2.470890 2.076546 2.642891 2.630303 21 H 5.485092 3.700944 2.076668 2.641297 2.628648 16 17 18 19 20 16 C 0.000000 17 H 1.091135 0.000000 18 H 1.086855 1.783970 0.000000 19 H 1.091655 1.760709 1.781912 0.000000 20 H 4.033297 4.223647 4.689277 4.584166 0.000000 21 H 4.029494 4.564886 4.699701 4.216907 1.771026 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578231 -0.007386 -0.900289 2 6 0 -0.848112 -0.003184 -0.434637 3 6 0 -1.520752 -1.204541 -0.202761 4 6 0 -2.838265 -1.202597 0.244405 5 6 0 -3.498085 0.004174 0.462137 6 6 0 -2.836826 1.207194 0.228670 7 6 0 -1.519312 1.201877 -0.218612 8 1 0 -1.008856 2.140352 -0.404758 9 1 0 -3.348098 2.148570 0.390712 10 1 0 -4.525178 0.007050 0.807097 11 1 0 -3.350655 -2.141192 0.418544 12 1 0 -1.010984 -2.145744 -0.376526 13 8 0 1.439192 -0.001040 0.278891 14 6 0 2.764251 -0.001365 0.051689 15 8 0 3.248734 -0.008790 -1.059325 16 6 0 3.542789 0.012171 1.337895 17 1 0 3.255681 -0.838986 1.957311 18 1 0 4.607635 -0.026605 1.123761 19 1 0 3.311927 0.919849 1.898729 20 1 0 0.809858 -0.896851 -1.485622 21 1 0 0.811752 0.874139 -1.496758 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0944074 0.4982268 0.4889661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9778486391 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.003222 -0.000003 -0.000025 Ang= 0.37 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1556 1321. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1521 48. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604083806 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005123 -0.000009989 -0.000020445 2 6 0.000015438 0.000013363 0.000027570 3 6 -0.000037633 -0.000008733 -0.000038788 4 6 -0.000011903 -0.000013023 -0.000001906 5 6 0.000004935 -0.000008669 0.000002357 6 6 0.000005738 -0.000007944 -0.000006193 7 6 0.000010537 0.000007950 0.000009630 8 1 0.000003561 0.000008256 -0.000010630 9 1 -0.000004806 -0.000010108 0.000001236 10 1 -0.000000283 0.000003286 0.000005975 11 1 0.000009480 0.000003150 0.000003978 12 1 0.000020842 0.000005546 0.000014240 13 8 -0.000016727 0.000014007 -0.000014551 14 6 0.000004338 -0.000046464 -0.000011615 15 8 0.000003627 0.000031168 0.000013779 16 6 -0.000022661 0.000006763 0.000054568 17 1 0.000020055 0.000007739 -0.000023191 18 1 0.000001384 0.000013188 -0.000013449 19 1 -0.000001845 -0.000003956 -0.000009867 20 1 0.000005903 -0.000000144 0.000002122 21 1 -0.000015103 -0.000005387 0.000015181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054568 RMS 0.000016135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029864 RMS 0.000010428 Search for a local minimum. Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -1.65D-07 DEPred=-1.42D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.83D-03 DXMaxT set to 8.46D-01 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00101 0.00199 0.00658 0.01939 0.02487 Eigenvalues --- 0.02815 0.02837 0.02849 0.02853 0.02857 Eigenvalues --- 0.02863 0.02900 0.03169 0.05008 0.06086 Eigenvalues --- 0.06880 0.07264 0.07472 0.11224 0.13975 Eigenvalues --- 0.15656 0.15900 0.15997 0.16001 0.16014 Eigenvalues --- 0.16056 0.16179 0.16697 0.21131 0.22004 Eigenvalues --- 0.22189 0.22544 0.23528 0.25039 0.25486 Eigenvalues --- 0.25705 0.28460 0.30980 0.31500 0.31966 Eigenvalues --- 0.32151 0.32216 0.32412 0.32702 0.33211 Eigenvalues --- 0.33273 0.33354 0.33603 0.35923 0.50413 Eigenvalues --- 0.50648 0.51187 0.55279 0.56552 0.56785 Eigenvalues --- 0.57936 0.99209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.26653584D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60238 -0.60238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074616 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83541 0.00001 0.00001 0.00003 0.00004 2.83545 R2 2.75910 0.00001 0.00008 -0.00000 0.00008 2.75919 R3 2.05921 0.00000 -0.00001 0.00000 -0.00000 2.05920 R4 2.05919 0.00001 0.00003 0.00000 0.00004 2.05923 R5 2.63850 -0.00002 -0.00003 -0.00002 -0.00005 2.63845 R6 2.63842 -0.00001 -0.00002 -0.00001 -0.00003 2.63839 R7 2.62923 0.00001 -0.00002 0.00002 -0.00000 2.62923 R8 2.04922 0.00001 0.00002 0.00001 0.00003 2.04925 R9 2.63145 0.00000 -0.00002 0.00001 -0.00001 2.63143 R10 2.04739 0.00001 0.00002 0.00001 0.00003 2.04743 R11 2.63142 -0.00000 -0.00001 -0.00000 -0.00002 2.63141 R12 2.04748 0.00001 0.00002 0.00001 0.00002 2.04750 R13 2.62932 -0.00001 -0.00003 0.00000 -0.00003 2.62930 R14 2.04741 0.00001 0.00002 0.00000 0.00003 2.04743 R15 2.04924 -0.00000 0.00002 -0.00000 0.00002 2.04926 R16 2.54054 -0.00000 -0.00004 0.00001 -0.00003 2.54051 R17 2.29049 -0.00003 0.00000 -0.00003 -0.00002 2.29047 R18 2.84128 0.00001 0.00003 0.00002 0.00005 2.84133 R19 2.06195 0.00001 0.00002 0.00001 0.00003 2.06197 R20 2.05386 0.00002 0.00003 0.00003 0.00005 2.05391 R21 2.06293 -0.00000 -0.00001 -0.00001 -0.00002 2.06291 A1 1.88589 0.00002 -0.00001 0.00006 0.00005 1.88593 A2 1.95094 -0.00001 0.00009 -0.00003 0.00006 1.95100 A3 1.95124 -0.00002 -0.00005 -0.00012 -0.00018 1.95106 A4 1.88812 -0.00000 0.00005 0.00001 0.00006 1.88818 A5 1.88830 -0.00000 -0.00011 0.00005 -0.00006 1.88824 A6 1.89732 0.00001 0.00003 0.00004 0.00008 1.89740 A7 2.10261 0.00003 0.00002 0.00007 0.00010 2.10270 A8 2.10300 -0.00003 -0.00002 -0.00006 -0.00008 2.10291 A9 2.07756 -0.00000 -0.00000 -0.00001 -0.00001 2.07755 A10 2.10408 -0.00001 -0.00001 -0.00002 -0.00003 2.10405 A11 2.08717 0.00003 0.00005 0.00011 0.00017 2.08733 A12 2.09193 -0.00002 -0.00005 -0.00009 -0.00014 2.09179 A13 2.09458 0.00001 0.00001 0.00003 0.00005 2.09463 A14 2.09242 -0.00000 -0.00001 -0.00002 -0.00003 2.09239 A15 2.09618 -0.00000 -0.00000 -0.00002 -0.00002 2.09616 A16 2.09148 -0.00001 -0.00001 -0.00002 -0.00003 2.09145 A17 2.09585 0.00000 0.00001 0.00000 0.00001 2.09587 A18 2.09584 0.00000 0.00000 0.00002 0.00002 2.09585 A19 2.09470 -0.00001 -0.00000 -0.00002 -0.00002 2.09467 A20 2.09611 0.00001 -0.00001 0.00003 0.00002 2.09613 A21 2.09237 -0.00000 0.00001 -0.00001 0.00000 2.09237 A22 2.10395 0.00001 0.00001 0.00004 0.00005 2.10400 A23 2.08759 -0.00002 -0.00002 -0.00006 -0.00007 2.08752 A24 2.09163 0.00000 0.00001 0.00002 0.00003 2.09166 A25 2.03164 0.00000 -0.00004 0.00003 -0.00001 2.03164 A26 2.15181 0.00001 0.00003 0.00002 0.00005 2.15186 A27 1.94527 -0.00001 -0.00000 -0.00002 -0.00002 1.94525 A28 2.18610 -0.00000 -0.00003 0.00000 -0.00003 2.18608 A29 1.92022 0.00000 -0.00000 -0.00001 -0.00001 1.92020 A30 1.91607 0.00000 -0.00000 -0.00002 -0.00002 1.91605 A31 1.91502 0.00000 0.00007 0.00005 0.00011 1.91513 A32 1.91964 -0.00002 -0.00011 -0.00013 -0.00024 1.91940 A33 1.87686 0.00001 0.00007 0.00012 0.00019 1.87706 A34 1.91567 -0.00001 -0.00001 -0.00001 -0.00003 1.91564 D1 -1.56658 -0.00001 -0.00095 0.00064 -0.00031 -1.56689 D2 1.56776 0.00000 -0.00093 0.00085 -0.00008 1.56768 D3 0.50905 0.00000 -0.00084 0.00067 -0.00017 0.50887 D4 -2.63980 0.00001 -0.00082 0.00088 0.00006 -2.63974 D5 2.64059 -0.00001 -0.00077 0.00061 -0.00016 2.64042 D6 -0.50826 0.00000 -0.00075 0.00082 0.00007 -0.50819 D7 -3.13966 0.00000 -0.00203 0.00002 -0.00201 3.14152 D8 1.02842 -0.00000 -0.00216 0.00002 -0.00214 1.02628 D9 -1.02409 -0.00001 -0.00217 -0.00006 -0.00223 -1.02632 D10 3.12809 0.00001 -0.00000 0.00025 0.00025 3.12834 D11 -0.01707 0.00001 -0.00006 0.00022 0.00016 -0.01691 D12 -0.00636 0.00000 -0.00002 0.00004 0.00002 -0.00634 D13 3.13167 0.00000 -0.00008 0.00001 -0.00007 3.13160 D14 -3.12798 -0.00001 -0.00001 -0.00032 -0.00033 -3.12831 D15 0.01722 -0.00001 0.00005 -0.00029 -0.00024 0.01698 D16 0.00647 -0.00001 0.00001 -0.00011 -0.00010 0.00637 D17 -3.13152 -0.00000 0.00007 -0.00008 -0.00001 -3.13153 D18 0.00206 0.00000 -0.00001 0.00004 0.00003 0.00209 D19 3.13901 0.00000 -0.00002 0.00004 0.00003 3.13904 D20 -3.13596 0.00000 0.00006 0.00007 0.00013 -3.13583 D21 0.00099 0.00000 0.00005 0.00008 0.00012 0.00111 D22 0.00222 -0.00000 0.00005 -0.00006 -0.00001 0.00221 D23 3.13793 0.00000 0.00008 0.00001 0.00009 3.13801 D24 -3.13472 -0.00000 0.00006 -0.00006 -0.00001 -3.13473 D25 0.00099 0.00000 0.00009 -0.00000 0.00009 0.00108 D26 -0.00211 -0.00000 -0.00006 -0.00001 -0.00007 -0.00218 D27 3.13490 -0.00000 -0.00001 -0.00003 -0.00004 3.13486 D28 -3.13782 -0.00000 -0.00009 -0.00007 -0.00016 -3.13798 D29 -0.00081 -0.00000 -0.00004 -0.00010 -0.00014 -0.00095 D30 -0.00228 0.00001 0.00003 0.00009 0.00012 -0.00215 D31 3.13570 0.00000 -0.00003 0.00006 0.00003 3.13574 D32 -3.13930 0.00001 -0.00002 0.00012 0.00010 -3.13920 D33 -0.00132 0.00000 -0.00008 0.00009 0.00001 -0.00131 D34 -0.00220 -0.00000 0.00003 0.00008 0.00011 -0.00209 D35 3.13680 0.00000 0.00006 0.00016 0.00022 3.13702 D36 0.98930 0.00002 0.00091 0.00080 0.00172 0.99102 D37 3.10422 -0.00000 0.00077 0.00063 0.00140 3.10562 D38 -1.07226 -0.00001 0.00079 0.00063 0.00142 -1.07084 D39 -2.15495 0.00002 0.00095 0.00088 0.00183 -2.15312 D40 -0.04003 0.00000 0.00081 0.00070 0.00151 -0.03852 D41 2.06667 -0.00000 0.00083 0.00070 0.00153 2.06821 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004846 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-6.332749D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229339 -0.139638 -0.013215 2 6 0 -0.136087 -0.083796 1.483299 3 6 0 1.066615 0.256156 2.105660 4 6 0 1.150770 0.323757 3.492796 5 6 0 0.030476 0.048830 4.272796 6 6 0 -1.171887 -0.296059 3.660930 7 6 0 -1.252773 -0.362828 2.273524 8 1 0 -2.189090 -0.637010 1.800129 9 1 0 -2.044599 -0.516935 4.263808 10 1 0 0.095585 0.097889 5.353216 11 1 0 2.090152 0.586324 3.964483 12 1 0 1.942079 0.465547 1.500948 13 8 0 -0.616674 1.184149 -0.492222 14 6 0 -0.749760 1.323166 -1.822756 15 8 0 -0.563314 0.418984 -2.608118 16 6 0 -1.156052 2.723042 -2.191524 17 1 0 -0.431120 3.438003 -1.799207 18 1 0 -1.220209 2.814712 -3.272633 19 1 0 -2.123791 2.956043 -1.743332 20 1 0 0.725840 -0.399983 -0.468475 21 1 0 -0.981366 -0.854961 -0.345187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500455 0.000000 3 C 2.515110 1.396207 0.000000 4 C 3.796254 2.420781 1.391330 0.000000 5 C 4.298013 2.797612 2.411027 1.392495 0.000000 6 C 3.796341 2.420747 2.781133 2.409808 1.392482 7 C 2.515235 1.396175 2.406426 2.781195 2.411075 8 H 2.715919 2.149709 3.389795 3.865600 3.392777 9 H 4.661592 3.400185 3.864573 3.392875 2.150839 10 H 5.381503 3.881101 3.393313 2.150719 1.083491 11 H 4.661452 3.400217 2.147525 1.083452 2.150865 12 H 2.715510 2.149619 1.084415 2.147960 3.392789 13 O 1.460099 2.396107 3.231660 4.443479 4.940967 14 C 2.384339 3.645014 4.457598 5.732881 6.276022 15 O 2.675280 4.144274 4.990279 6.337848 6.916400 16 C 3.714669 4.735291 5.430613 6.587070 7.095541 17 H 4.003749 4.823376 5.255031 6.340836 6.969132 18 H 4.509303 5.674113 6.379797 7.589297 8.133131 19 H 4.020634 4.858265 5.681797 6.713324 7.020439 20 H 1.089683 2.156922 2.678212 4.049202 4.812964 21 H 1.089696 2.156978 3.381636 4.545932 4.813152 6 7 8 9 10 6 C 0.000000 7 C 1.391365 0.000000 8 H 2.147913 1.084421 0.000000 9 H 1.083455 2.147549 2.470832 0.000000 10 H 2.150700 3.393351 4.287685 2.478952 0.000000 11 H 3.392881 3.864632 4.949029 4.289865 2.479001 12 H 3.865533 3.389714 4.286222 4.948966 4.287736 13 O 4.443866 3.232199 3.323248 5.249045 5.988023 14 C 5.733314 4.458150 4.363399 6.489132 7.328743 15 O 6.338976 4.991695 4.815694 7.091792 7.995004 16 C 6.585320 5.428499 5.318872 7.277243 8.085859 17 H 6.656204 5.631036 5.714141 7.416535 7.911443 18 H 7.599574 6.392001 6.211765 8.281149 9.138802 19 H 6.378742 5.282870 5.046822 6.939278 7.965907 20 H 4.545784 3.381546 3.701292 5.484844 5.876835 21 H 4.049400 2.678340 2.471533 4.742105 5.877035 11 12 13 14 15 11 H 0.000000 12 H 2.470935 0.000000 13 O 5.248478 3.322098 0.000000 14 C 6.488464 4.362168 1.344380 0.000000 15 O 7.089991 4.812857 2.250631 1.212065 0.000000 16 C 7.280098 5.322504 2.355153 1.503568 2.415279 17 H 6.907171 5.035732 2.611992 2.138837 3.128305 18 H 8.264385 6.189161 3.279280 2.132646 2.571498 19 H 7.480110 5.767081 2.641266 2.135546 3.101550 20 H 4.741863 2.471236 2.076627 2.642104 2.628821 21 H 5.484960 3.701147 2.076677 2.642174 2.630316 16 17 18 19 20 16 C 0.000000 17 H 1.091150 0.000000 18 H 1.086884 1.783854 0.000000 19 H 1.091643 1.760835 1.781908 0.000000 20 H 4.032827 4.223688 4.688781 4.583510 0.000000 21 H 4.030084 4.565795 4.700371 4.217072 1.771090 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578200 -0.007174 -0.900149 2 6 0 -0.848131 -0.003265 -0.434389 3 6 0 -1.520321 -1.204658 -0.201562 4 6 0 -2.837898 -1.202797 0.245412 5 6 0 -3.498251 0.003886 0.461959 6 6 0 -2.837429 1.206944 0.227504 7 6 0 -1.519831 1.201700 -0.219491 8 1 0 -1.009652 2.140184 -0.406395 9 1 0 -3.349090 2.148291 0.388573 10 1 0 -4.525381 0.006658 0.806849 11 1 0 -3.349945 -2.141456 0.420328 12 1 0 -1.010329 -2.145918 -0.374464 13 8 0 1.439324 0.000841 0.278956 14 6 0 2.764339 -0.001422 0.051604 15 8 0 3.248731 -0.011710 -1.059414 16 6 0 3.543028 0.013797 1.337733 17 1 0 3.256271 -0.836795 1.958114 18 1 0 4.607878 -0.025175 1.123507 19 1 0 3.312222 0.922108 1.897538 20 1 0 0.810281 -0.897025 -1.484712 21 1 0 0.811066 0.874020 -1.497399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0947076 0.4981963 0.4889304 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9727530295 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000504 -0.000007 -0.000038 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9166512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1500 55. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1476 219. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604083888 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007359 0.000003266 -0.000011986 2 6 0.000011958 0.000008241 -0.000000906 3 6 -0.000005231 -0.000004595 -0.000027361 4 6 0.000006183 -0.000004410 0.000012025 5 6 0.000005049 -0.000002512 0.000011948 6 6 -0.000008994 -0.000003211 0.000003251 7 6 -0.000008791 -0.000006096 0.000001985 8 1 0.000005438 0.000007065 -0.000003039 9 1 0.000002281 -0.000005678 -0.000003376 10 1 0.000001138 -0.000002835 -0.000002542 11 1 -0.000000367 -0.000000045 -0.000000888 12 1 0.000001963 0.000003344 0.000006356 13 8 0.000000348 -0.000008674 0.000002701 14 6 -0.000003465 -0.000011685 -0.000014062 15 8 0.000004074 0.000012890 0.000008019 16 6 -0.000016898 0.000004661 0.000013221 17 1 0.000008834 0.000000985 -0.000007164 18 1 0.000000829 0.000003748 0.000000936 19 1 0.000004785 0.000002333 0.000001709 20 1 0.000000461 0.000003207 0.000005016 21 1 -0.000002233 0.000000000 0.000004157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027361 RMS 0.000007365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018703 RMS 0.000004915 Search for a local minimum. Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -8.16D-08 DEPred=-6.33D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.42D-03 DXMaxT set to 8.46D-01 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00099 0.00157 0.00648 0.01849 0.02510 Eigenvalues --- 0.02753 0.02836 0.02850 0.02854 0.02858 Eigenvalues --- 0.02864 0.02901 0.03044 0.04995 0.06100 Eigenvalues --- 0.06898 0.06986 0.07675 0.11008 0.13987 Eigenvalues --- 0.15592 0.15726 0.15961 0.16002 0.16009 Eigenvalues --- 0.16015 0.16119 0.16798 0.21282 0.21771 Eigenvalues --- 0.22038 0.22229 0.23479 0.24950 0.25060 Eigenvalues --- 0.25722 0.28303 0.30995 0.31551 0.31968 Eigenvalues --- 0.32161 0.32238 0.32457 0.32713 0.33211 Eigenvalues --- 0.33271 0.33352 0.33538 0.36838 0.50371 Eigenvalues --- 0.50543 0.51175 0.55237 0.56523 0.56685 Eigenvalues --- 0.59211 0.98663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.14367975D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25663 -1.62774 0.37111 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070125 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83545 0.00000 0.00004 -0.00001 0.00004 2.83548 R2 2.75919 -0.00001 0.00005 -0.00006 -0.00001 2.75918 R3 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R4 2.05923 0.00000 0.00003 -0.00001 0.00001 2.05924 R5 2.63845 -0.00000 -0.00005 0.00001 -0.00003 2.63842 R6 2.63839 0.00001 -0.00002 0.00002 -0.00000 2.63839 R7 2.62923 0.00002 0.00001 0.00002 0.00003 2.62927 R8 2.04925 -0.00000 0.00003 -0.00002 0.00001 2.04926 R9 2.63143 0.00001 -0.00000 0.00001 0.00001 2.63144 R10 2.04743 -0.00000 0.00003 -0.00002 0.00001 2.04744 R11 2.63141 0.00001 -0.00001 0.00002 0.00001 2.63142 R12 2.04750 -0.00000 0.00002 -0.00001 0.00000 2.04750 R13 2.62930 0.00000 -0.00002 0.00001 -0.00000 2.62929 R14 2.04743 -0.00000 0.00002 -0.00001 0.00000 2.04744 R15 2.04926 -0.00001 0.00001 -0.00002 -0.00001 2.04925 R16 2.54051 0.00000 -0.00002 0.00002 -0.00000 2.54051 R17 2.29047 -0.00001 -0.00003 0.00000 -0.00003 2.29044 R18 2.84133 0.00000 0.00005 -0.00001 0.00004 2.84137 R19 2.06197 0.00000 0.00002 -0.00000 0.00002 2.06200 R20 2.05391 0.00000 0.00005 -0.00003 0.00003 2.05394 R21 2.06291 -0.00000 -0.00002 -0.00001 -0.00003 2.06287 A1 1.88593 0.00001 0.00007 0.00003 0.00009 1.88603 A2 1.95100 -0.00001 0.00002 -0.00003 -0.00001 1.95099 A3 1.95106 -0.00001 -0.00019 0.00005 -0.00015 1.95092 A4 1.88818 -0.00000 0.00005 -0.00003 0.00002 1.88820 A5 1.88824 -0.00000 -0.00001 -0.00000 -0.00001 1.88823 A6 1.89740 0.00001 0.00008 -0.00002 0.00006 1.89746 A7 2.10270 0.00001 0.00011 -0.00000 0.00010 2.10281 A8 2.10291 -0.00001 -0.00009 0.00000 -0.00009 2.10282 A9 2.07755 -0.00000 -0.00001 0.00000 -0.00001 2.07754 A10 2.10405 -0.00000 -0.00003 0.00001 -0.00003 2.10403 A11 2.08733 0.00001 0.00018 -0.00004 0.00014 2.08747 A12 2.09179 -0.00001 -0.00014 0.00003 -0.00011 2.09168 A13 2.09463 0.00000 0.00005 -0.00001 0.00004 2.09467 A14 2.09239 -0.00000 -0.00003 0.00001 -0.00002 2.09236 A15 2.09616 -0.00000 -0.00002 0.00001 -0.00001 2.09615 A16 2.09145 -0.00000 -0.00003 0.00001 -0.00002 2.09143 A17 2.09587 0.00000 0.00001 -0.00000 0.00001 2.09587 A18 2.09585 0.00000 0.00002 -0.00000 0.00002 2.09587 A19 2.09467 -0.00000 -0.00003 0.00001 -0.00002 2.09465 A20 2.09613 0.00000 0.00003 -0.00000 0.00003 2.09616 A21 2.09237 -0.00000 -0.00000 -0.00001 -0.00001 2.09236 A22 2.10400 0.00001 0.00006 -0.00001 0.00004 2.10404 A23 2.08752 -0.00001 -0.00008 0.00000 -0.00008 2.08744 A24 2.09166 0.00000 0.00003 0.00001 0.00004 2.09169 A25 2.03164 0.00000 0.00001 -0.00003 -0.00002 2.03162 A26 2.15186 0.00000 0.00004 -0.00003 0.00001 2.15187 A27 1.94525 -0.00000 -0.00003 0.00001 -0.00002 1.94523 A28 2.18608 0.00000 -0.00001 0.00002 0.00001 2.18608 A29 1.92020 -0.00000 -0.00001 -0.00006 -0.00007 1.92013 A30 1.91605 -0.00000 -0.00002 -0.00000 -0.00003 1.91602 A31 1.91513 0.00000 0.00010 0.00003 0.00013 1.91526 A32 1.91940 -0.00000 -0.00023 0.00004 -0.00019 1.91921 A33 1.87706 0.00000 0.00020 -0.00006 0.00014 1.87719 A34 1.91564 0.00000 -0.00003 0.00005 0.00003 1.91567 D1 -1.56689 -0.00000 0.00019 -0.00009 0.00010 -1.56679 D2 1.56768 0.00000 0.00047 -0.00007 0.00040 1.56808 D3 0.50887 0.00000 0.00030 -0.00012 0.00017 0.50905 D4 -2.63974 0.00000 0.00058 -0.00010 0.00048 -2.63926 D5 2.64042 -0.00000 0.00027 -0.00013 0.00014 2.64057 D6 -0.50819 0.00000 0.00055 -0.00011 0.00044 -0.50774 D7 3.14152 0.00000 -0.00127 0.00062 -0.00065 3.14087 D8 1.02628 0.00000 -0.00136 0.00066 -0.00070 1.02558 D9 -1.02632 0.00000 -0.00147 0.00069 -0.00078 -1.02710 D10 3.12834 0.00001 0.00032 0.00003 0.00035 3.12869 D11 -0.01691 0.00001 0.00024 0.00007 0.00031 -0.01661 D12 -0.00634 0.00000 0.00004 0.00001 0.00005 -0.00628 D13 3.13160 0.00000 -0.00004 0.00005 0.00001 3.13161 D14 -3.12831 -0.00001 -0.00041 -0.00001 -0.00042 -3.12873 D15 0.01698 -0.00001 -0.00033 -0.00006 -0.00039 0.01658 D16 0.00637 -0.00000 -0.00013 0.00001 -0.00012 0.00624 D17 -3.13153 -0.00000 -0.00006 -0.00004 -0.00010 -3.13163 D18 0.00209 0.00000 0.00004 -0.00000 0.00004 0.00213 D19 3.13904 0.00000 0.00005 -0.00000 0.00005 3.13908 D20 -3.13583 0.00000 0.00012 -0.00004 0.00008 -3.13575 D21 0.00111 0.00000 0.00013 -0.00004 0.00009 0.00120 D22 0.00221 -0.00000 -0.00004 -0.00003 -0.00007 0.00214 D23 3.13801 -0.00000 0.00006 -0.00006 -0.00000 3.13801 D24 -3.13473 -0.00000 -0.00004 -0.00003 -0.00007 -3.13480 D25 0.00108 -0.00000 0.00006 -0.00006 -0.00000 0.00107 D26 -0.00218 0.00000 -0.00005 0.00004 -0.00000 -0.00218 D27 3.13486 -0.00000 -0.00005 0.00001 -0.00004 3.13482 D28 -3.13798 -0.00000 -0.00015 0.00008 -0.00007 -3.13805 D29 -0.00095 -0.00000 -0.00015 0.00004 -0.00011 -0.00105 D30 -0.00215 0.00000 0.00013 -0.00004 0.00010 -0.00205 D31 3.13574 0.00000 0.00006 0.00001 0.00007 3.13581 D32 -3.13920 0.00000 0.00013 0.00000 0.00014 -3.13906 D33 -0.00131 0.00000 0.00006 0.00005 0.00011 -0.00120 D34 -0.00209 0.00000 0.00012 -0.00002 0.00011 -0.00198 D35 3.13702 0.00001 0.00024 0.00000 0.00024 3.13726 D36 0.99102 0.00001 0.00159 0.00040 0.00200 0.99301 D37 3.10562 -0.00000 0.00128 0.00042 0.00170 3.10731 D38 -1.07084 0.00000 0.00130 0.00050 0.00180 -1.06904 D39 -2.15312 0.00001 0.00171 0.00042 0.00214 -2.15098 D40 -0.03852 0.00000 0.00140 0.00043 0.00183 -0.03668 D41 2.06821 0.00000 0.00142 0.00052 0.00193 2.07014 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003311 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-2.876248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229749 -0.139460 -0.013100 2 6 0 -0.136286 -0.083484 1.483414 3 6 0 1.066388 0.256647 2.105694 4 6 0 1.150673 0.323922 3.492856 5 6 0 0.030579 0.048443 4.272953 6 6 0 -1.171773 -0.296602 3.661143 7 6 0 -1.252799 -0.362959 2.273727 8 1 0 -2.189090 -0.637189 1.800317 9 1 0 -2.044350 -0.517953 4.264045 10 1 0 0.095824 0.097256 5.353378 11 1 0 2.090038 0.586678 3.964486 12 1 0 1.941806 0.466419 1.501041 13 8 0 -0.617177 1.184228 -0.492292 14 6 0 -0.749665 1.323184 -1.822890 15 8 0 -0.562737 0.419022 -2.608139 16 6 0 -1.155798 2.723067 -2.191880 17 1 0 -0.429910 3.437842 -1.800959 18 1 0 -1.221135 2.814215 -3.272977 19 1 0 -2.122863 2.956850 -1.742686 20 1 0 0.725356 -0.399897 -0.468457 21 1 0 -0.981876 -0.854837 -0.344754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500474 0.000000 3 C 2.515186 1.396190 0.000000 4 C 3.796315 2.420764 1.391348 0.000000 5 C 4.298061 2.797638 2.411071 1.392498 0.000000 6 C 3.796335 2.420776 2.781163 2.409797 1.392486 7 C 2.515186 1.396174 2.406403 2.781143 2.411061 8 H 2.715738 2.149657 3.389740 3.865545 3.392779 9 H 4.661545 3.400203 3.864606 3.392883 2.150864 10 H 5.381553 3.881129 3.393354 2.150727 1.083493 11 H 4.661531 3.400198 2.147530 1.083458 2.150865 12 H 2.715762 2.149691 1.084420 2.147912 3.392785 13 O 1.460094 2.396197 3.231768 4.443739 4.941372 14 C 2.384320 3.645078 4.457502 5.732971 6.276389 15 O 2.675260 4.144295 4.990054 6.337741 6.916559 16 C 3.714662 4.735391 5.430514 6.587255 7.096138 17 H 4.004197 4.824216 5.255554 6.341862 6.970831 18 H 4.509306 5.674223 6.379970 7.589698 8.133716 19 H 4.020260 4.857761 5.680885 6.712619 7.020261 20 H 1.089681 2.156929 2.678358 4.049297 4.812971 21 H 1.089703 2.156897 3.381638 4.545820 4.812920 6 7 8 9 10 6 C 0.000000 7 C 1.391363 0.000000 8 H 2.147930 1.084417 0.000000 9 H 1.083457 2.147543 2.470854 0.000000 10 H 2.150717 3.393351 4.287713 2.479006 0.000000 11 H 3.392876 3.864587 4.948981 4.289884 2.479000 12 H 3.865568 3.389751 4.286237 4.949002 4.287707 13 O 4.444260 3.232439 3.323331 5.249474 5.988466 14 C 5.733803 4.458531 4.363788 6.489744 7.329159 15 O 6.339317 4.992024 4.816129 7.092251 7.995186 16 C 6.586087 5.429053 5.319461 7.278235 8.086555 17 H 6.658152 5.632610 5.715749 7.418827 7.913308 18 H 7.600107 6.392289 6.211879 8.281770 9.139488 19 H 6.378941 5.282965 5.047215 6.939830 7.965801 20 H 4.545697 3.381425 3.701033 5.484686 5.876838 21 H 4.049061 2.678019 2.471046 4.741663 5.876787 11 12 13 14 15 11 H 0.000000 12 H 2.470829 0.000000 13 O 5.248709 3.322201 0.000000 14 C 6.488457 4.361947 1.344379 0.000000 15 O 7.089762 4.812520 2.250626 1.212051 0.000000 16 C 7.280141 5.322150 2.355152 1.503586 2.415289 17 H 6.907940 5.035633 2.612749 2.138809 3.127693 18 H 8.264784 6.189313 3.279304 2.132653 2.571468 19 H 7.479176 5.765896 2.640600 2.135644 3.102189 20 H 4.742011 2.471675 2.076635 2.641814 2.628317 21 H 5.484903 3.701431 2.076670 2.642458 2.630838 16 17 18 19 20 16 C 0.000000 17 H 1.091162 0.000000 18 H 1.086898 1.783756 0.000000 19 H 1.091625 1.760920 1.781923 0.000000 20 H 4.032596 4.223558 4.688782 4.582986 0.000000 21 H 4.030326 4.566431 4.700391 4.217230 1.771133 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578187 -0.005697 -0.899904 2 6 0 -0.848130 -0.002689 -0.434035 3 6 0 -1.520103 -1.204434 -0.202503 4 6 0 -2.837801 -1.203247 0.244173 5 6 0 -3.498500 0.003080 0.461666 6 6 0 -2.837860 1.206500 0.228526 7 6 0 -1.520133 1.201919 -0.218088 8 1 0 -1.010026 2.140651 -0.403918 9 1 0 -3.349752 2.147606 0.390281 10 1 0 -4.525712 0.005294 0.806320 11 1 0 -3.349673 -2.142188 0.418123 12 1 0 -1.009999 -2.145496 -0.376174 13 8 0 1.439496 0.001048 0.279068 14 6 0 2.764469 -0.001414 0.051481 15 8 0 3.248670 -0.010784 -1.059613 16 6 0 3.543373 0.012127 1.337520 17 1 0 3.257835 -0.840212 1.956084 18 1 0 4.608236 -0.025239 1.123004 19 1 0 3.311670 0.918969 1.899301 20 1 0 0.810397 -0.894734 -1.485648 21 1 0 0.810677 0.876369 -1.496026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0951394 0.4981572 0.4888829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9666496954 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000562 -0.000009 -0.000023 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1672 1088. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 424. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1057 860. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604083942 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007867 0.000007641 0.000001043 2 6 0.000003566 -0.000000267 -0.000013046 3 6 0.000011000 -0.000000529 -0.000003570 4 6 0.000007624 0.000000319 0.000009795 5 6 0.000003411 0.000001044 0.000005227 6 6 -0.000008288 -0.000000439 0.000002437 7 6 -0.000010372 -0.000007751 0.000000082 8 1 0.000001757 0.000000928 0.000001740 9 1 0.000003737 -0.000001162 -0.000002707 10 1 0.000001465 -0.000005826 -0.000004161 11 1 -0.000003300 -0.000002639 -0.000002587 12 1 -0.000007088 -0.000000125 -0.000002617 13 8 0.000004218 -0.000011456 0.000009608 14 6 -0.000006026 0.000014414 -0.000004904 15 8 0.000004914 -0.000001260 -0.000002626 16 6 -0.000012452 -0.000002468 -0.000013982 17 1 0.000002075 -0.000001255 0.000004052 18 1 -0.000000084 -0.000000807 0.000007110 19 1 0.000007683 0.000007605 0.000010054 20 1 -0.000001457 0.000002096 0.000002931 21 1 0.000005482 0.000001937 -0.000003877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014414 RMS 0.000006034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010267 RMS 0.000003597 Search for a local minimum. Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.45D-08 DEPred=-2.88D-08 R= 1.89D+00 Trust test= 1.89D+00 RLast= 4.98D-03 DXMaxT set to 8.46D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00105 0.00418 0.01938 0.02580 Eigenvalues --- 0.02774 0.02835 0.02849 0.02851 0.02858 Eigenvalues --- 0.02862 0.02916 0.03058 0.04974 0.06079 Eigenvalues --- 0.06942 0.07044 0.08223 0.11129 0.14043 Eigenvalues --- 0.15660 0.15941 0.15995 0.16006 0.16013 Eigenvalues --- 0.16026 0.16283 0.17666 0.21015 0.21986 Eigenvalues --- 0.22156 0.22993 0.23627 0.25077 0.25739 Eigenvalues --- 0.26435 0.28618 0.31255 0.31597 0.31977 Eigenvalues --- 0.32158 0.32344 0.32524 0.32842 0.33212 Eigenvalues --- 0.33276 0.33355 0.33655 0.38103 0.50367 Eigenvalues --- 0.50908 0.51285 0.55227 0.56458 0.56686 Eigenvalues --- 0.58687 0.99841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.93530586D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.73305 -1.86175 0.12870 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112568 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83548 -0.00000 0.00006 -0.00003 0.00003 2.83551 R2 2.75918 -0.00001 -0.00003 0.00002 -0.00001 2.75917 R3 2.05920 -0.00000 -0.00001 0.00001 0.00000 2.05920 R4 2.05924 -0.00000 0.00002 -0.00001 0.00001 2.05925 R5 2.63842 0.00000 -0.00005 0.00001 -0.00004 2.63838 R6 2.63839 0.00001 0.00000 0.00001 0.00001 2.63840 R7 2.62927 0.00001 0.00006 -0.00002 0.00003 2.62930 R8 2.04926 -0.00000 0.00001 -0.00000 0.00001 2.04926 R9 2.63144 0.00000 0.00001 -0.00001 -0.00000 2.63144 R10 2.04744 -0.00000 0.00002 -0.00001 0.00001 2.04745 R11 2.63142 0.00001 0.00002 -0.00000 0.00001 2.63143 R12 2.04750 -0.00000 0.00000 0.00000 0.00000 2.04751 R13 2.62929 0.00000 -0.00000 -0.00001 -0.00001 2.62929 R14 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R15 2.04925 -0.00000 -0.00001 0.00001 -0.00000 2.04925 R16 2.54051 0.00001 0.00000 0.00000 0.00001 2.54051 R17 2.29044 0.00001 -0.00004 0.00002 -0.00002 2.29042 R18 2.84137 -0.00000 0.00005 -0.00003 0.00003 2.84140 R19 2.06200 0.00000 0.00004 0.00000 0.00004 2.06204 R20 2.05394 -0.00001 0.00004 -0.00002 0.00002 2.05396 R21 2.06287 -0.00000 -0.00005 0.00001 -0.00005 2.06283 A1 1.88603 -0.00000 0.00015 -0.00007 0.00008 1.88611 A2 1.95099 -0.00000 -0.00003 0.00002 -0.00001 1.95098 A3 1.95092 0.00000 -0.00023 0.00009 -0.00014 1.95078 A4 1.88820 -0.00000 0.00002 0.00001 0.00003 1.88823 A5 1.88823 0.00000 -0.00001 0.00001 -0.00000 1.88823 A6 1.89746 -0.00000 0.00010 -0.00005 0.00005 1.89751 A7 2.10281 -0.00000 0.00017 -0.00007 0.00009 2.10290 A8 2.10282 0.00000 -0.00015 0.00006 -0.00008 2.10274 A9 2.07754 0.00000 -0.00002 0.00001 -0.00001 2.07753 A10 2.10403 0.00000 -0.00004 0.00002 -0.00002 2.10401 A11 2.08747 -0.00001 0.00022 -0.00010 0.00012 2.08759 A12 2.09168 0.00001 -0.00018 0.00008 -0.00010 2.09159 A13 2.09467 -0.00000 0.00006 -0.00003 0.00003 2.09470 A14 2.09236 0.00000 -0.00004 0.00001 -0.00003 2.09234 A15 2.09615 0.00000 -0.00002 0.00001 -0.00001 2.09614 A16 2.09143 0.00000 -0.00004 0.00002 -0.00002 2.09141 A17 2.09587 -0.00000 0.00001 -0.00000 0.00000 2.09588 A18 2.09587 -0.00000 0.00003 -0.00002 0.00002 2.09589 A19 2.09465 0.00000 -0.00004 0.00001 -0.00002 2.09463 A20 2.09616 -0.00000 0.00005 -0.00003 0.00003 2.09619 A21 2.09236 -0.00000 -0.00002 0.00001 -0.00000 2.09236 A22 2.10404 -0.00000 0.00007 -0.00003 0.00004 2.10408 A23 2.08744 0.00000 -0.00013 0.00006 -0.00007 2.08737 A24 2.09169 -0.00000 0.00006 -0.00003 0.00003 2.09173 A25 2.03162 0.00000 -0.00003 0.00003 0.00000 2.03162 A26 2.15187 -0.00000 0.00002 0.00000 0.00002 2.15189 A27 1.94523 0.00000 -0.00003 0.00001 -0.00002 1.94520 A28 2.18608 0.00000 0.00002 -0.00001 0.00001 2.18609 A29 1.92013 -0.00001 -0.00013 -0.00004 -0.00017 1.91996 A30 1.91602 -0.00000 -0.00004 0.00003 -0.00002 1.91601 A31 1.91526 0.00001 0.00021 -0.00000 0.00021 1.91547 A32 1.91921 0.00000 -0.00030 0.00007 -0.00023 1.91898 A33 1.87719 -0.00000 0.00021 -0.00011 0.00010 1.87730 A34 1.91567 0.00000 0.00005 0.00005 0.00011 1.91578 D1 -1.56679 0.00000 0.00021 -0.00004 0.00018 -1.56661 D2 1.56808 0.00000 0.00071 -0.00026 0.00044 1.56853 D3 0.50905 0.00000 0.00033 -0.00006 0.00026 0.50931 D4 -2.63926 0.00000 0.00082 -0.00029 0.00053 -2.63874 D5 2.64057 -0.00000 0.00027 -0.00005 0.00021 2.64078 D6 -0.50774 -0.00000 0.00076 -0.00028 0.00048 -0.50727 D7 3.14087 0.00000 -0.00087 0.00032 -0.00055 3.14032 D8 1.02558 0.00001 -0.00094 0.00034 -0.00060 1.02498 D9 -1.02710 0.00001 -0.00106 0.00039 -0.00067 -1.02777 D10 3.12869 -0.00000 0.00057 -0.00026 0.00031 3.12900 D11 -0.01661 0.00000 0.00051 -0.00022 0.00029 -0.01632 D12 -0.00628 0.00000 0.00009 -0.00004 0.00005 -0.00623 D13 3.13161 0.00000 0.00003 0.00000 0.00003 3.13164 D14 -3.12873 0.00000 -0.00068 0.00031 -0.00037 -3.12910 D15 0.01658 -0.00000 -0.00065 0.00028 -0.00037 0.01621 D16 0.00624 0.00000 -0.00020 0.00009 -0.00011 0.00613 D17 -3.13163 -0.00000 -0.00017 0.00005 -0.00011 -3.13174 D18 0.00213 -0.00000 0.00007 -0.00003 0.00004 0.00217 D19 3.13908 0.00000 0.00007 -0.00003 0.00004 3.13913 D20 -3.13575 -0.00000 0.00013 -0.00007 0.00006 -3.13569 D21 0.00120 -0.00000 0.00013 -0.00007 0.00007 0.00126 D22 0.00214 -0.00000 -0.00012 0.00005 -0.00007 0.00207 D23 3.13801 -0.00000 -0.00001 -0.00001 -0.00002 3.13799 D24 -3.13480 -0.00000 -0.00012 0.00005 -0.00007 -3.13487 D25 0.00107 -0.00000 -0.00002 -0.00001 -0.00003 0.00105 D26 -0.00218 0.00000 0.00000 0.00000 0.00001 -0.00217 D27 3.13482 0.00000 -0.00006 0.00004 -0.00003 3.13479 D28 -3.13805 0.00000 -0.00010 0.00006 -0.00004 -3.13809 D29 -0.00105 0.00000 -0.00016 0.00009 -0.00007 -0.00112 D30 -0.00205 -0.00000 0.00015 -0.00007 0.00008 -0.00197 D31 3.13581 -0.00000 0.00012 -0.00004 0.00008 3.13590 D32 -3.13906 -0.00000 0.00022 -0.00010 0.00012 -3.13894 D33 -0.00120 0.00000 0.00019 -0.00007 0.00012 -0.00108 D34 -0.00198 0.00000 0.00017 0.00003 0.00020 -0.00178 D35 3.13726 0.00000 0.00039 0.00002 0.00042 3.13768 D36 0.99301 0.00000 0.00324 0.00008 0.00332 0.99633 D37 3.10731 0.00000 0.00276 0.00015 0.00291 3.11023 D38 -1.06904 0.00001 0.00293 0.00024 0.00317 -1.06588 D39 -2.15098 0.00000 0.00347 0.00007 0.00354 -2.14745 D40 -0.03668 0.00000 0.00298 0.00015 0.00313 -0.03355 D41 2.07014 0.00001 0.00316 0.00023 0.00339 2.07353 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005424 0.001800 NO RMS Displacement 0.001126 0.001200 YES Predicted change in Energy=-3.432322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230088 -0.139314 -0.013001 2 6 0 -0.136477 -0.083217 1.483514 3 6 0 1.066101 0.257259 2.105749 4 6 0 1.150460 0.324245 3.492938 5 6 0 0.030574 0.048084 4.273093 6 6 0 -1.171703 -0.297280 3.661303 7 6 0 -1.252814 -0.363271 2.273880 8 1 0 -2.189036 -0.637668 1.800433 9 1 0 -2.044137 -0.519194 4.264210 10 1 0 0.095915 0.096656 5.353524 11 1 0 2.089758 0.587319 3.964537 12 1 0 1.941452 0.467532 1.501166 13 8 0 -0.617682 1.184260 -0.492362 14 6 0 -0.749658 1.323172 -1.823020 15 8 0 -0.562357 0.419028 -2.608182 16 6 0 -1.155469 2.723117 -2.192195 17 1 0 -0.427728 3.437432 -1.803829 18 1 0 -1.223262 2.813428 -3.273221 19 1 0 -2.121128 2.958382 -1.740814 20 1 0 0.724978 -0.399781 -0.468424 21 1 0 -0.982243 -0.854797 -0.344379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500489 0.000000 3 C 2.515249 1.396171 0.000000 4 C 3.796369 2.420747 1.391366 0.000000 5 C 4.298100 2.797659 2.411109 1.392498 0.000000 6 C 3.796327 2.420802 2.781191 2.409789 1.392492 7 C 2.515144 1.396180 2.406385 2.781099 2.411048 8 H 2.715581 2.149618 3.389695 3.865500 3.392782 9 H 4.661504 3.400223 3.864636 3.392890 2.150886 10 H 5.381594 3.881152 3.393390 2.150730 1.083495 11 H 4.661598 3.400179 2.147535 1.083464 2.150865 12 H 2.715981 2.149750 1.084424 2.147872 3.392782 13 O 1.460091 2.396277 3.231816 4.443937 4.941730 14 C 2.384321 3.645146 4.457395 5.733037 6.276719 15 O 2.675278 4.144346 4.989909 6.337697 6.916727 16 C 3.714664 4.735472 5.430299 6.587309 7.096650 17 H 4.004901 4.825600 5.256407 6.343371 6.973284 18 H 4.509336 5.674344 6.380321 7.590224 8.134254 19 H 4.019588 4.856589 5.678956 6.710747 7.019026 20 H 1.089681 2.156937 2.678513 4.049400 4.812978 21 H 1.089708 2.156815 3.381643 4.545720 4.812696 6 7 8 9 10 6 C 0.000000 7 C 1.391358 0.000000 8 H 2.147945 1.084416 0.000000 9 H 1.083459 2.147538 2.470876 0.000000 10 H 2.150734 3.393349 4.287737 2.479053 0.000000 11 H 3.392874 3.864548 4.948942 4.289903 2.479001 12 H 3.865600 3.389787 4.286253 4.949037 4.287682 13 O 4.444641 3.232698 3.323476 5.249906 5.988864 14 C 5.734264 4.458906 4.364186 6.490328 7.329537 15 O 6.339625 4.992319 4.816491 7.092652 7.995375 16 C 6.586843 5.429649 5.320171 7.279250 8.087158 17 H 6.661024 5.635052 5.718335 7.422180 7.915976 18 H 7.600446 6.392387 6.211663 8.282093 9.140121 19 H 6.378370 5.282529 5.047437 6.939724 7.964571 20 H 4.545607 3.381305 3.700781 5.484531 5.876840 21 H 4.048729 2.677702 2.470570 4.741239 5.876546 11 12 13 14 15 11 H 0.000000 12 H 2.470736 0.000000 13 O 5.248859 3.322201 0.000000 14 C 6.488418 4.361698 1.344382 0.000000 15 O 7.089617 4.812293 2.250630 1.212039 0.000000 16 C 7.280005 5.321607 2.355149 1.503602 2.415296 17 H 6.909046 5.035505 2.613964 2.138714 3.126639 18 H 8.265398 6.189784 3.279343 2.132662 2.571424 19 H 7.476933 5.763621 2.639411 2.135790 3.103291 20 H 4.742165 2.472110 2.076655 2.641600 2.627974 21 H 5.484856 3.701700 2.076670 2.642730 2.631300 16 17 18 19 20 16 C 0.000000 17 H 1.091183 0.000000 18 H 1.086909 1.783640 0.000000 19 H 1.091601 1.760984 1.781978 0.000000 20 H 4.032364 4.223297 4.689055 4.582200 0.000000 21 H 4.030620 4.567352 4.700221 4.217514 1.771166 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578169 -0.003714 -0.899702 2 6 0 -0.848131 -0.001865 -0.433728 3 6 0 -1.519861 -1.204091 -0.204113 4 6 0 -2.837666 -1.203843 0.242304 5 6 0 -3.498718 0.001998 0.461407 6 6 0 -2.838290 1.205915 0.230211 7 6 0 -1.520453 1.202264 -0.216072 8 1 0 -1.010439 2.141356 -0.400328 9 1 0 -3.350426 2.146681 0.393185 10 1 0 -4.526010 0.003454 0.805836 11 1 0 -3.349339 -2.143167 0.414800 12 1 0 -1.009611 -2.144844 -0.379057 13 8 0 1.439649 0.001061 0.279152 14 6 0 2.764592 -0.001359 0.051370 15 8 0 3.248648 -0.008962 -1.059787 16 6 0 3.543661 0.009489 1.337353 17 1 0 3.260255 -0.845885 1.952735 18 1 0 4.608579 -0.024805 1.122542 19 1 0 3.310004 0.913680 1.902540 20 1 0 0.810500 -0.891591 -1.487155 21 1 0 0.810295 0.879561 -1.494181 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0955070 0.4981216 0.4888403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9607456904 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000882 -0.000007 -0.000028 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1580 1322. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1061 974. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604084003 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009124 0.000010642 0.000011071 2 6 -0.000008232 -0.000008763 -0.000022273 3 6 0.000026895 0.000004415 0.000018984 4 6 0.000010380 0.000004795 0.000005012 5 6 0.000000370 0.000002812 0.000000874 6 6 -0.000006529 0.000001779 0.000003803 7 6 -0.000010603 -0.000007161 -0.000005368 8 1 0.000000097 -0.000004988 0.000006133 9 1 0.000005233 0.000002786 -0.000002472 10 1 0.000001451 -0.000007608 -0.000005829 11 1 -0.000006073 -0.000005240 -0.000003661 12 1 -0.000014855 -0.000003924 -0.000009841 13 8 0.000008694 -0.000014256 0.000013554 14 6 -0.000007537 0.000034566 0.000003142 15 8 0.000005897 -0.000013141 -0.000008613 16 6 -0.000009120 -0.000008531 -0.000035251 17 1 -0.000003408 -0.000002587 0.000013109 18 1 -0.000000696 -0.000004611 0.000012536 19 1 0.000009631 0.000012107 0.000016397 20 1 -0.000003472 0.000003044 0.000000793 21 1 0.000011000 0.000003864 -0.000012101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035251 RMS 0.000011037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018763 RMS 0.000006993 Search for a local minimum. Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.09D-08 DEPred=-3.43D-08 R= 1.77D+00 Trust test= 1.77D+00 RLast= 8.14D-03 DXMaxT set to 8.46D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00041 0.00100 0.00324 0.02003 0.02558 Eigenvalues --- 0.02832 0.02844 0.02848 0.02851 0.02857 Eigenvalues --- 0.02863 0.02921 0.03331 0.04968 0.06113 Eigenvalues --- 0.06950 0.07061 0.08253 0.11357 0.14048 Eigenvalues --- 0.15609 0.15932 0.16001 0.16007 0.16015 Eigenvalues --- 0.16058 0.16363 0.17901 0.21115 0.21998 Eigenvalues --- 0.22191 0.23279 0.23854 0.25120 0.25776 Eigenvalues --- 0.27914 0.29825 0.31471 0.31760 0.31989 Eigenvalues --- 0.32151 0.32412 0.32616 0.33101 0.33216 Eigenvalues --- 0.33289 0.33371 0.34352 0.39381 0.50382 Eigenvalues --- 0.51135 0.51971 0.55351 0.56580 0.57328 Eigenvalues --- 0.57690 1.01521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.00315994D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.63851 -1.63851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00194707 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83551 -0.00001 0.00005 -0.00002 0.00003 2.83554 R2 2.75917 -0.00001 -0.00001 -0.00003 -0.00004 2.75914 R3 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R4 2.05925 -0.00001 0.00001 -0.00001 0.00000 2.05925 R5 2.63838 0.00001 -0.00006 0.00002 -0.00003 2.63835 R6 2.63840 0.00001 0.00002 0.00001 0.00002 2.63842 R7 2.62930 -0.00000 0.00006 -0.00001 0.00005 2.62935 R8 2.04926 -0.00001 0.00001 -0.00001 0.00000 2.04927 R9 2.63144 0.00000 -0.00000 0.00000 0.00000 2.63144 R10 2.04745 -0.00001 0.00002 -0.00001 0.00000 2.04745 R11 2.63143 0.00000 0.00002 0.00000 0.00002 2.63145 R12 2.04751 -0.00001 0.00001 -0.00001 -0.00000 2.04751 R13 2.62929 0.00000 -0.00001 0.00001 -0.00001 2.62928 R14 2.04744 -0.00001 0.00001 -0.00001 -0.00000 2.04744 R15 2.04925 -0.00000 -0.00000 -0.00001 -0.00001 2.04924 R16 2.54051 0.00001 0.00001 0.00000 0.00001 2.54053 R17 2.29042 0.00002 -0.00004 0.00001 -0.00002 2.29040 R18 2.84140 -0.00001 0.00005 -0.00002 0.00002 2.84142 R19 2.06204 -0.00000 0.00006 0.00000 0.00006 2.06210 R20 2.05396 -0.00001 0.00003 -0.00002 0.00001 2.05397 R21 2.06283 -0.00000 -0.00008 0.00000 -0.00007 2.06276 A1 1.88611 -0.00001 0.00013 -0.00003 0.00010 1.88620 A2 1.95098 0.00000 -0.00001 -0.00002 -0.00003 1.95095 A3 1.95078 0.00001 -0.00023 0.00010 -0.00013 1.95064 A4 1.88823 0.00000 0.00005 -0.00003 0.00002 1.88825 A5 1.88823 0.00000 -0.00000 0.00001 0.00001 1.88824 A6 1.89751 -0.00001 0.00008 -0.00003 0.00004 1.89755 A7 2.10290 -0.00002 0.00015 -0.00005 0.00010 2.10300 A8 2.10274 0.00002 -0.00014 0.00005 -0.00009 2.10265 A9 2.07753 0.00000 -0.00001 0.00000 -0.00001 2.07752 A10 2.10401 0.00000 -0.00004 0.00001 -0.00002 2.10398 A11 2.08759 -0.00002 0.00019 -0.00008 0.00012 2.08770 A12 2.09159 0.00001 -0.00016 0.00006 -0.00009 2.09149 A13 2.09470 -0.00001 0.00005 -0.00002 0.00003 2.09473 A14 2.09234 0.00000 -0.00004 0.00002 -0.00003 2.09231 A15 2.09614 0.00000 -0.00001 0.00001 -0.00000 2.09613 A16 2.09141 0.00001 -0.00003 0.00001 -0.00002 2.09139 A17 2.09588 -0.00000 0.00001 -0.00000 0.00000 2.09588 A18 2.09589 -0.00000 0.00003 -0.00001 0.00001 2.09590 A19 2.09463 0.00000 -0.00003 0.00001 -0.00002 2.09461 A20 2.09619 -0.00000 0.00004 -0.00002 0.00003 2.09621 A21 2.09236 -0.00000 -0.00001 0.00000 -0.00001 2.09235 A22 2.10408 -0.00001 0.00006 -0.00002 0.00004 2.10412 A23 2.08737 0.00001 -0.00011 0.00004 -0.00008 2.08729 A24 2.09173 -0.00000 0.00005 -0.00001 0.00004 2.09177 A25 2.03162 0.00000 0.00000 -0.00001 -0.00001 2.03161 A26 2.15189 -0.00001 0.00003 -0.00003 0.00001 2.15190 A27 1.94520 0.00000 -0.00004 0.00001 -0.00003 1.94518 A28 2.18609 0.00000 0.00001 0.00001 0.00002 2.18611 A29 1.91996 -0.00001 -0.00028 -0.00004 -0.00032 1.91964 A30 1.91601 -0.00000 -0.00003 0.00001 -0.00002 1.91598 A31 1.91547 0.00001 0.00034 0.00001 0.00035 1.91582 A32 1.91898 0.00001 -0.00037 0.00006 -0.00031 1.91867 A33 1.87730 -0.00001 0.00017 -0.00009 0.00008 1.87738 A34 1.91578 0.00001 0.00017 0.00005 0.00022 1.91600 D1 -1.56661 0.00001 0.00029 -0.00016 0.00013 -1.56648 D2 1.56853 0.00000 0.00073 -0.00029 0.00044 1.56897 D3 0.50931 -0.00000 0.00043 -0.00023 0.00020 0.50951 D4 -2.63874 -0.00000 0.00086 -0.00036 0.00051 -2.63823 D5 2.64078 0.00000 0.00035 -0.00022 0.00013 2.64091 D6 -0.50727 -0.00000 0.00078 -0.00034 0.00044 -0.50682 D7 3.14032 -0.00000 -0.00089 0.00071 -0.00018 3.14014 D8 1.02498 0.00001 -0.00098 0.00077 -0.00021 1.02477 D9 -1.02777 0.00001 -0.00110 0.00082 -0.00028 -1.02804 D10 3.12900 -0.00001 0.00051 -0.00014 0.00037 3.12937 D11 -0.01632 -0.00000 0.00047 -0.00011 0.00036 -0.01596 D12 -0.00623 -0.00000 0.00008 -0.00001 0.00007 -0.00616 D13 3.13164 0.00000 0.00005 0.00001 0.00006 3.13169 D14 -3.12910 0.00001 -0.00061 0.00018 -0.00043 -3.12953 D15 0.01621 0.00001 -0.00061 0.00017 -0.00044 0.01577 D16 0.00613 0.00000 -0.00018 0.00005 -0.00013 0.00600 D17 -3.13174 0.00000 -0.00018 0.00005 -0.00014 -3.13188 D18 0.00217 -0.00000 0.00007 -0.00003 0.00004 0.00221 D19 3.13913 -0.00000 0.00007 -0.00002 0.00005 3.13917 D20 -3.13569 -0.00000 0.00010 -0.00005 0.00005 -3.13564 D21 0.00126 -0.00000 0.00011 -0.00005 0.00006 0.00133 D22 0.00207 0.00000 -0.00011 0.00003 -0.00009 0.00199 D23 3.13799 -0.00000 -0.00004 -0.00001 -0.00005 3.13794 D24 -3.13487 0.00000 -0.00012 0.00002 -0.00010 -3.13497 D25 0.00105 -0.00000 -0.00005 -0.00001 -0.00006 0.00099 D26 -0.00217 0.00000 0.00001 0.00002 0.00003 -0.00214 D27 3.13479 0.00000 -0.00004 0.00002 -0.00002 3.13476 D28 -3.13809 0.00000 -0.00006 0.00005 -0.00001 -3.13810 D29 -0.00112 0.00000 -0.00012 0.00005 -0.00006 -0.00119 D30 -0.00197 -0.00000 0.00014 -0.00006 0.00008 -0.00189 D31 3.13590 -0.00000 0.00014 -0.00005 0.00009 3.13599 D32 -3.13894 -0.00000 0.00019 -0.00006 0.00013 -3.13881 D33 -0.00108 -0.00000 0.00019 -0.00005 0.00014 -0.00093 D34 -0.00178 0.00000 0.00033 -0.00001 0.00032 -0.00146 D35 3.13768 0.00000 0.00068 -0.00001 0.00067 3.13835 D36 0.99633 -0.00000 0.00543 0.00006 0.00549 1.00183 D37 3.11023 0.00000 0.00477 0.00012 0.00489 3.11512 D38 -1.06588 0.00001 0.00519 0.00019 0.00537 -1.06050 D39 -2.14745 -0.00000 0.00580 0.00006 0.00586 -2.14159 D40 -0.03355 0.00000 0.00514 0.00012 0.00525 -0.02830 D41 2.07353 0.00001 0.00555 0.00019 0.00574 2.07927 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009521 0.001800 NO RMS Displacement 0.001947 0.001200 NO Predicted change in Energy=-5.015934D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230201 -0.139047 -0.012908 2 6 0 -0.136590 -0.082862 1.483619 3 6 0 1.065793 0.258060 2.105944 4 6 0 1.150101 0.324649 3.493182 5 6 0 0.030388 0.047601 4.273271 6 6 0 -1.171729 -0.298160 3.661364 7 6 0 -1.252796 -0.363680 2.273920 8 1 0 -2.188873 -0.638296 1.800325 9 1 0 -2.044044 -0.520792 4.264177 10 1 0 0.095728 0.095828 5.353717 11 1 0 2.089254 0.588124 3.964851 12 1 0 1.941098 0.469000 1.501525 13 8 0 -0.618102 1.184350 -0.492453 14 6 0 -0.749877 1.323092 -1.823156 15 8 0 -0.562469 0.418859 -2.608170 16 6 0 -1.155144 2.723144 -2.192572 17 1 0 -0.424041 3.436593 -1.808867 18 1 0 -1.227597 2.811966 -3.273426 19 1 0 -2.118141 2.961090 -1.737017 20 1 0 0.724921 -0.399373 -0.468293 21 1 0 -0.982221 -0.854754 -0.344111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500505 0.000000 3 C 2.515319 1.396152 0.000000 4 C 3.796435 2.420739 1.391392 0.000000 5 C 4.298148 2.797688 2.411154 1.392498 0.000000 6 C 3.796323 2.420834 2.781226 2.409786 1.392503 7 C 2.515103 1.396191 2.406374 2.781063 2.411041 8 H 2.715412 2.149576 3.389648 3.865459 3.392792 9 H 4.661461 3.400246 3.864670 3.392899 2.150912 10 H 5.381641 3.881180 3.393431 2.150733 1.083494 11 H 4.661675 3.400163 2.147545 1.083466 2.150865 12 H 2.716205 2.149804 1.084424 2.147839 3.392782 13 O 1.460072 2.396360 3.231901 4.444200 4.942152 14 C 2.384305 3.645215 4.457441 5.733258 6.277110 15 O 2.675266 4.144375 4.989987 6.337844 6.916903 16 C 3.714645 4.735558 5.430142 6.587468 7.097263 17 H 4.006026 4.828008 5.258177 6.346168 6.977405 18 H 4.509351 5.674487 6.381199 7.591256 8.134917 19 H 4.018422 4.854348 5.675576 6.707250 7.016278 20 H 1.089681 2.156929 2.678639 4.049478 4.812961 21 H 1.089709 2.156735 3.381640 4.545614 4.812467 6 7 8 9 10 6 C 0.000000 7 C 1.391354 0.000000 8 H 2.147962 1.084411 0.000000 9 H 1.083459 2.147530 2.470901 0.000000 10 H 2.150752 3.393349 4.287766 2.479101 0.000000 11 H 3.392877 3.864515 4.948904 4.289924 2.479002 12 H 3.865635 3.389824 4.286263 4.949070 4.287660 13 O 4.445057 3.232963 3.323581 5.250367 5.989335 14 C 5.734664 4.459165 4.364329 6.490794 7.329988 15 O 6.339746 4.992366 4.816388 7.092755 7.995575 16 C 6.587649 5.430246 5.320818 7.280308 8.087889 17 H 6.665647 5.638977 5.722379 7.427461 7.920447 18 H 7.600481 6.392058 6.210580 8.281867 9.140907 19 H 6.376592 5.281149 5.047115 6.938540 7.961750 20 H 4.545503 3.381179 3.700528 5.484359 5.876811 21 H 4.048400 2.677396 2.470115 4.740815 5.876293 11 12 13 14 15 11 H 0.000000 12 H 2.470651 0.000000 13 O 5.249078 3.322225 0.000000 14 C 6.488595 4.361688 1.344390 0.000000 15 O 7.089774 4.812479 2.250629 1.212026 0.000000 16 C 7.279992 5.321112 2.355145 1.503614 2.415309 17 H 6.911313 5.035790 2.615953 2.138518 3.124863 18 H 8.266778 6.191145 3.279394 2.132661 2.571366 19 H 7.472914 5.759869 2.637397 2.136025 3.105151 20 H 4.742290 2.472517 2.076650 2.641509 2.627918 21 H 5.484798 3.701958 2.076663 2.642834 2.631396 16 17 18 19 20 16 C 0.000000 17 H 1.091216 0.000000 18 H 1.086915 1.783478 0.000000 19 H 1.091564 1.761034 1.782093 0.000000 20 H 4.032108 4.222782 4.689754 4.580980 0.000000 21 H 4.030888 4.568669 4.699566 4.217957 1.771194 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578158 -0.001438 -0.899439 2 6 0 -0.848124 -0.000892 -0.433356 3 6 0 -1.519714 -1.203665 -0.206322 4 6 0 -2.837656 -1.204488 0.239771 5 6 0 -3.498979 0.000802 0.461083 6 6 0 -2.838647 1.205288 0.232516 7 6 0 -1.520678 1.202698 -0.213372 8 1 0 -1.010664 2.142196 -0.395514 9 1 0 -3.350959 2.145663 0.397179 10 1 0 -4.526371 0.001402 0.805212 11 1 0 -3.349207 -2.144240 0.410299 12 1 0 -1.009379 -2.144049 -0.382997 13 8 0 1.439826 0.000709 0.279261 14 6 0 2.764736 -0.001197 0.051238 15 8 0 3.248597 -0.005999 -1.060006 16 6 0 3.544006 0.005846 1.337140 17 1 0 3.264414 -0.854466 1.947423 18 1 0 4.609015 -0.022946 1.121943 19 1 0 3.306653 0.905614 1.907746 20 1 0 0.810530 -0.887883 -1.489034 21 1 0 0.809973 0.883309 -1.491850 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0959504 0.4980814 0.4887912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9543881034 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001209 -0.000009 -0.000026 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1672 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1504 438. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604084084 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006512 0.000011362 0.000023099 2 6 -0.000022641 -0.000019319 -0.000026841 3 6 0.000038912 0.000009322 0.000046948 4 6 0.000008896 0.000008921 -0.000005647 5 6 -0.000004625 0.000003570 -0.000008544 6 6 0.000000067 0.000004300 0.000003365 7 6 -0.000004505 -0.000003603 -0.000010730 8 1 -0.000003809 -0.000012595 0.000010214 9 1 0.000004996 0.000006758 -0.000000726 10 1 0.000001347 -0.000008553 -0.000005457 11 1 -0.000007023 -0.000007855 -0.000003912 12 1 -0.000019866 -0.000008136 -0.000017914 13 8 0.000009305 -0.000010931 0.000015362 14 6 -0.000007504 0.000053306 0.000015030 15 8 0.000006615 -0.000024457 -0.000017415 16 6 -0.000005614 -0.000015283 -0.000052726 17 1 -0.000008121 -0.000003121 0.000020941 18 1 -0.000001572 -0.000006724 0.000015598 19 1 0.000010534 0.000015786 0.000021403 20 1 -0.000004373 0.000001948 -0.000002688 21 1 0.000015492 0.000005305 -0.000019359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053306 RMS 0.000016812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032795 RMS 0.000011105 Search for a local minimum. Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.06D-08 DEPred=-5.02D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.34D-02 DXMaxT set to 8.46D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00023 0.00099 0.00289 0.02026 0.02544 Eigenvalues --- 0.02830 0.02839 0.02850 0.02857 0.02858 Eigenvalues --- 0.02868 0.02913 0.03688 0.04966 0.06108 Eigenvalues --- 0.06931 0.07071 0.07958 0.11388 0.14024 Eigenvalues --- 0.15538 0.15929 0.16001 0.16007 0.16016 Eigenvalues --- 0.16068 0.16396 0.17544 0.21245 0.21998 Eigenvalues --- 0.22181 0.23310 0.23912 0.25150 0.25804 Eigenvalues --- 0.28074 0.30344 0.31529 0.31910 0.31987 Eigenvalues --- 0.32145 0.32430 0.32613 0.33034 0.33214 Eigenvalues --- 0.33287 0.33383 0.35183 0.36921 0.50394 Eigenvalues --- 0.51103 0.51573 0.55466 0.56603 0.57113 Eigenvalues --- 0.60083 1.01539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.26784294D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.37798 -1.37798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00277245 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83554 -0.00002 0.00004 -0.00003 0.00001 2.83555 R2 2.75914 -0.00001 -0.00005 0.00001 -0.00004 2.75910 R3 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R4 2.05925 -0.00001 0.00000 -0.00002 -0.00001 2.05924 R5 2.63835 0.00002 -0.00005 0.00003 -0.00002 2.63833 R6 2.63842 0.00001 0.00003 0.00001 0.00004 2.63846 R7 2.62935 -0.00002 0.00007 -0.00002 0.00005 2.62940 R8 2.04927 -0.00001 0.00000 -0.00001 -0.00001 2.04925 R9 2.63144 -0.00000 0.00000 0.00000 0.00000 2.63144 R10 2.04745 -0.00001 0.00001 -0.00001 -0.00001 2.04745 R11 2.63145 -0.00000 0.00003 0.00000 0.00003 2.63148 R12 2.04751 -0.00001 -0.00000 -0.00001 -0.00001 2.04750 R13 2.62928 0.00000 -0.00001 0.00001 -0.00000 2.62927 R14 2.04744 -0.00001 -0.00000 -0.00001 -0.00001 2.04743 R15 2.04924 0.00000 -0.00001 0.00000 -0.00001 2.04923 R16 2.54053 0.00001 0.00002 0.00000 0.00002 2.54055 R17 2.29040 0.00003 -0.00003 0.00002 -0.00001 2.29039 R18 2.84142 -0.00002 0.00003 -0.00003 0.00000 2.84142 R19 2.06210 -0.00000 0.00009 -0.00000 0.00008 2.06218 R20 2.05397 -0.00001 0.00002 -0.00003 -0.00001 2.05396 R21 2.06276 0.00000 -0.00010 0.00001 -0.00009 2.06267 A1 1.88620 -0.00003 0.00014 -0.00006 0.00007 1.88628 A2 1.95095 0.00001 -0.00004 0.00000 -0.00004 1.95091 A3 1.95064 0.00003 -0.00018 0.00012 -0.00007 1.95058 A4 1.88825 0.00000 0.00002 -0.00003 -0.00000 1.88825 A5 1.88824 0.00000 0.00002 0.00000 0.00002 1.88826 A6 1.89755 -0.00001 0.00006 -0.00004 0.00002 1.89757 A7 2.10300 -0.00003 0.00014 -0.00008 0.00006 2.10306 A8 2.10265 0.00003 -0.00012 0.00007 -0.00005 2.10260 A9 2.07752 0.00000 -0.00001 0.00001 -0.00000 2.07751 A10 2.10398 0.00001 -0.00003 0.00002 -0.00001 2.10397 A11 2.08770 -0.00003 0.00016 -0.00011 0.00005 2.08776 A12 2.09149 0.00002 -0.00013 0.00009 -0.00004 2.09145 A13 2.09473 -0.00001 0.00004 -0.00003 0.00001 2.09475 A14 2.09231 0.00001 -0.00004 0.00002 -0.00002 2.09229 A15 2.09613 0.00000 -0.00001 0.00001 0.00000 2.09614 A16 2.09139 0.00001 -0.00003 0.00002 -0.00001 2.09138 A17 2.09588 -0.00000 0.00001 -0.00001 0.00000 2.09588 A18 2.09590 -0.00001 0.00002 -0.00001 0.00001 2.09591 A19 2.09461 0.00001 -0.00003 0.00002 -0.00001 2.09460 A20 2.09621 -0.00001 0.00004 -0.00002 0.00002 2.09623 A21 2.09235 0.00000 -0.00001 0.00000 -0.00001 2.09235 A22 2.10412 -0.00002 0.00005 -0.00003 0.00002 2.10414 A23 2.08729 0.00002 -0.00011 0.00006 -0.00005 2.08724 A24 2.09177 -0.00001 0.00006 -0.00002 0.00003 2.09180 A25 2.03161 0.00000 -0.00001 0.00002 0.00001 2.03162 A26 2.15190 -0.00001 0.00001 -0.00001 -0.00000 2.15190 A27 1.94518 0.00001 -0.00004 0.00002 -0.00002 1.94516 A28 2.18611 0.00000 0.00003 -0.00001 0.00002 2.18613 A29 1.91964 -0.00001 -0.00044 -0.00005 -0.00049 1.91915 A30 1.91598 -0.00000 -0.00003 0.00002 -0.00001 1.91597 A31 1.91582 0.00001 0.00048 -0.00001 0.00047 1.91630 A32 1.91867 0.00002 -0.00043 0.00009 -0.00034 1.91833 A33 1.87738 -0.00002 0.00011 -0.00011 0.00000 1.87738 A34 1.91600 0.00001 0.00031 0.00006 0.00037 1.91637 D1 -1.56648 0.00001 0.00018 -0.00004 0.00014 -1.56634 D2 1.56897 -0.00000 0.00061 -0.00025 0.00036 1.56933 D3 0.50951 -0.00000 0.00027 -0.00011 0.00016 0.50967 D4 -2.63823 -0.00001 0.00070 -0.00032 0.00038 -2.63785 D5 2.64091 0.00001 0.00018 -0.00007 0.00011 2.64102 D6 -0.50682 -0.00000 0.00061 -0.00028 0.00032 -0.50650 D7 3.14014 -0.00000 -0.00025 0.00050 0.00025 3.14039 D8 1.02477 0.00000 -0.00029 0.00055 0.00025 1.02502 D9 -1.02804 0.00002 -0.00038 0.00060 0.00022 -1.02782 D10 3.12937 -0.00001 0.00052 -0.00024 0.00028 3.12965 D11 -0.01596 -0.00001 0.00050 -0.00020 0.00030 -0.01566 D12 -0.00616 -0.00000 0.00010 -0.00003 0.00006 -0.00610 D13 3.13169 -0.00000 0.00008 0.00001 0.00008 3.13178 D14 -3.12953 0.00001 -0.00060 0.00030 -0.00030 -3.12983 D15 0.01577 0.00001 -0.00061 0.00027 -0.00034 0.01543 D16 0.00600 0.00001 -0.00018 0.00009 -0.00009 0.00592 D17 -3.13188 0.00000 -0.00019 0.00006 -0.00013 -3.13201 D18 0.00221 -0.00000 0.00005 -0.00003 0.00002 0.00223 D19 3.13917 -0.00000 0.00007 -0.00003 0.00004 3.13921 D20 -3.13564 -0.00000 0.00007 -0.00007 -0.00000 -3.13564 D21 0.00133 -0.00000 0.00008 -0.00007 0.00001 0.00134 D22 0.00199 0.00000 -0.00012 0.00004 -0.00008 0.00191 D23 3.13794 -0.00000 -0.00007 -0.00001 -0.00007 3.13786 D24 -3.13497 0.00000 -0.00013 0.00004 -0.00010 -3.13506 D25 0.00099 -0.00000 -0.00008 -0.00001 -0.00009 0.00090 D26 -0.00214 0.00000 0.00004 0.00002 0.00006 -0.00209 D27 3.13476 0.00000 -0.00003 0.00003 -0.00001 3.13476 D28 -3.13810 0.00000 -0.00001 0.00007 0.00005 -3.13805 D29 -0.00119 0.00000 -0.00009 0.00007 -0.00001 -0.00120 D30 -0.00189 -0.00001 0.00011 -0.00009 0.00003 -0.00187 D31 3.13599 -0.00000 0.00012 -0.00006 0.00007 3.13605 D32 -3.13881 -0.00001 0.00018 -0.00009 0.00009 -3.13872 D33 -0.00093 -0.00000 0.00020 -0.00007 0.00013 -0.00080 D34 -0.00146 0.00000 0.00043 0.00005 0.00048 -0.00098 D35 3.13835 0.00000 0.00092 0.00003 0.00096 3.13930 D36 1.00183 -0.00001 0.00757 -0.00004 0.00753 1.00936 D37 3.11512 0.00000 0.00674 0.00005 0.00679 3.12191 D38 -1.06050 0.00002 0.00741 0.00013 0.00754 -1.05297 D39 -2.14159 -0.00001 0.00807 -0.00005 0.00802 -2.13357 D40 -0.02830 -0.00000 0.00724 0.00004 0.00728 -0.02102 D41 2.07927 0.00001 0.00791 0.00012 0.00802 2.08729 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013082 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-6.339775D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230028 -0.138795 -0.012861 2 6 0 -0.136616 -0.082594 1.483682 3 6 0 1.065466 0.258958 2.106221 4 6 0 1.149573 0.325216 3.493515 5 6 0 0.029972 0.047181 4.273415 6 6 0 -1.171881 -0.299146 3.661275 7 6 0 -1.252749 -0.364305 2.273804 8 1 0 -2.188598 -0.639295 1.799989 9 1 0 -2.044110 -0.522555 4.263917 10 1 0 0.095189 0.095086 5.353878 11 1 0 2.088492 0.589220 3.965345 12 1 0 1.940712 0.470679 1.502001 13 8 0 -0.618397 1.184397 -0.492529 14 6 0 -0.750334 1.322945 -1.823247 15 8 0 -0.563170 0.418560 -2.608136 16 6 0 -1.154803 2.723179 -2.192852 17 1 0 -0.418884 3.435285 -1.815790 18 1 0 -1.234093 2.809980 -3.273385 19 1 0 -2.113842 2.964980 -1.731134 20 1 0 0.725266 -0.398751 -0.468094 21 1 0 -0.981707 -0.854835 -0.344093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500509 0.000000 3 C 2.515357 1.396142 0.000000 4 C 3.796483 2.420748 1.391419 0.000000 5 C 4.298181 2.797714 2.411188 1.392499 0.000000 6 C 3.796324 2.420863 2.781258 2.409797 1.392520 7 C 2.515085 1.396212 2.406380 2.781059 2.411046 8 H 2.715314 2.149558 3.389627 3.865450 3.392807 9 H 4.661437 3.400265 3.864696 3.392911 2.150931 10 H 5.381669 3.881201 3.393459 2.150729 1.083488 11 H 4.661724 3.400160 2.147556 1.083462 2.150864 12 H 2.716317 2.149822 1.084419 2.147833 3.392789 13 O 1.460051 2.396412 3.231925 4.444374 4.942456 14 C 2.384302 3.645267 4.457569 5.733504 6.277400 15 O 2.675271 4.144403 4.990300 6.338166 6.917043 16 C 3.714628 4.735606 5.429918 6.587499 7.097694 17 H 4.007526 4.831321 5.260658 6.349906 6.982774 18 H 4.509371 5.674603 6.382464 7.592552 8.135423 19 H 4.016794 4.850997 5.670613 6.701880 7.011712 20 H 1.089679 2.156902 2.678697 4.049508 4.812921 21 H 1.089702 2.156687 3.381641 4.545560 4.812330 6 7 8 9 10 6 C 0.000000 7 C 1.391352 0.000000 8 H 2.147975 1.084404 0.000000 9 H 1.083453 2.147520 2.470919 0.000000 10 H 2.150765 3.393351 4.287787 2.479132 0.000000 11 H 3.392888 3.864507 4.948891 4.289940 2.479002 12 H 3.865661 3.389848 4.286262 4.949090 4.287655 13 O 4.445372 3.233184 3.323707 5.250726 5.989681 14 C 5.734881 4.459267 4.364268 6.491016 7.330326 15 O 6.339649 4.992167 4.815874 7.092530 7.995732 16 C 6.588288 5.430761 5.321442 7.281175 8.088417 17 H 6.671673 5.644200 5.727823 7.434291 7.926244 18 H 7.600002 6.391223 6.208680 8.280871 9.141515 19 H 6.373373 5.278745 5.046308 6.936022 7.956979 20 H 4.545413 3.381085 3.700361 5.484222 5.876754 21 H 4.048201 2.677213 2.469845 4.740555 5.876132 11 12 13 14 15 11 H 0.000000 12 H 2.470618 0.000000 13 O 5.249203 3.322135 0.000000 14 C 6.488843 4.361807 1.344401 0.000000 15 O 7.090211 4.813041 2.250633 1.212021 0.000000 16 C 7.279844 5.320517 2.355138 1.503615 2.415318 17 H 6.914372 5.036299 2.618648 2.138199 3.122381 18 H 8.268649 6.193224 3.279445 2.132650 2.571301 19 H 7.466841 5.754486 2.634572 2.136333 3.107728 20 H 4.742347 2.472750 2.076629 2.641604 2.628277 21 H 5.484768 3.702105 2.076655 2.642755 2.631083 16 17 18 19 20 16 C 0.000000 17 H 1.091260 0.000000 18 H 1.086910 1.783299 0.000000 19 H 1.091515 1.761033 1.782279 0.000000 20 H 4.031860 4.221989 4.690916 4.579355 0.000000 21 H 4.031135 4.570316 4.698438 4.218602 1.771199 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578149 0.001153 -0.899247 2 6 0 -0.848114 0.000279 -0.433092 3 6 0 -1.519638 -1.203127 -0.209302 4 6 0 -2.837690 -1.205203 0.236547 5 6 0 -3.499169 -0.000548 0.460836 6 6 0 -2.838863 1.204594 0.235582 7 6 0 -1.520803 1.203252 -0.210038 8 1 0 -1.010758 2.143233 -0.389549 9 1 0 -3.351274 2.144501 0.402554 10 1 0 -4.526643 -0.000930 0.804704 11 1 0 -3.349175 -2.145438 0.404572 12 1 0 -1.009232 -2.143029 -0.388283 13 8 0 1.439953 -0.000047 0.279329 14 6 0 2.764847 -0.000929 0.051146 15 8 0 3.248575 -0.001763 -1.060160 16 6 0 3.544240 0.001085 1.336991 17 1 0 3.270006 -0.866000 1.940156 18 1 0 4.609363 -0.019812 1.121472 19 1 0 3.301432 0.894573 1.915031 20 1 0 0.810491 -0.883583 -1.491413 21 1 0 0.809808 0.887614 -1.489137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0962547 0.4980528 0.4887559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9495278331 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001571 -0.000005 -0.000024 Ang= -0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1373 603. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1036 784. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604084188 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002780 0.000012520 0.000028137 2 6 -0.000036566 -0.000028092 -0.000019415 3 6 0.000039038 0.000012684 0.000071374 4 6 0.000001815 0.000010323 -0.000022398 5 6 -0.000011248 0.000001946 -0.000020674 6 6 0.000012859 0.000004869 0.000001008 7 6 0.000008427 0.000004856 -0.000015973 8 1 -0.000007561 -0.000019156 0.000011859 9 1 0.000002270 0.000009011 0.000002500 10 1 0.000000901 -0.000007257 -0.000002023 11 1 -0.000004471 -0.000009356 -0.000002331 12 1 -0.000017624 -0.000011402 -0.000022868 13 8 0.000007992 -0.000003572 0.000013162 14 6 -0.000005883 0.000056820 0.000024300 15 8 0.000007370 -0.000028290 -0.000020297 16 6 -0.000003940 -0.000019907 -0.000053213 17 1 -0.000008917 -0.000001061 0.000022659 18 1 -0.000002381 -0.000005285 0.000013434 19 1 0.000008639 0.000016639 0.000021224 20 1 -0.000002771 -0.000000351 -0.000007297 21 1 0.000014829 0.000004060 -0.000023168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071374 RMS 0.000019839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040373 RMS 0.000013385 Search for a local minimum. Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.04D-07 DEPred=-6.34D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.86D-02 DXMaxT set to 8.46D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00015 0.00100 0.00276 0.02018 0.02527 Eigenvalues --- 0.02820 0.02835 0.02850 0.02857 0.02859 Eigenvalues --- 0.02870 0.02909 0.04009 0.04968 0.06091 Eigenvalues --- 0.06884 0.07082 0.07457 0.11274 0.13973 Eigenvalues --- 0.15444 0.15919 0.16001 0.16007 0.16016 Eigenvalues --- 0.16072 0.16416 0.16927 0.21275 0.21997 Eigenvalues --- 0.22132 0.23303 0.23881 0.25161 0.25827 Eigenvalues --- 0.27889 0.29577 0.31141 0.31541 0.31989 Eigenvalues --- 0.32135 0.32180 0.32431 0.32725 0.33212 Eigenvalues --- 0.33278 0.33378 0.33786 0.36095 0.50404 Eigenvalues --- 0.50833 0.51221 0.55420 0.56596 0.56905 Eigenvalues --- 0.62637 0.99963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.74724200D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40146 -1.40146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00378136 RMS(Int)= 0.00001909 Iteration 2 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83555 -0.00002 0.00001 -0.00004 -0.00003 2.83552 R2 2.75910 -0.00000 -0.00005 0.00005 -0.00001 2.75909 R3 2.05920 0.00000 -0.00000 -0.00000 -0.00001 2.05919 R4 2.05924 -0.00001 -0.00002 -0.00001 -0.00002 2.05921 R5 2.63833 0.00002 -0.00003 0.00003 -0.00000 2.63833 R6 2.63846 -0.00001 0.00005 -0.00000 0.00005 2.63851 R7 2.62940 -0.00004 0.00007 -0.00004 0.00004 2.62944 R8 2.04925 -0.00000 -0.00002 -0.00001 -0.00002 2.04923 R9 2.63144 -0.00001 0.00000 -0.00001 -0.00001 2.63143 R10 2.04745 -0.00001 -0.00001 -0.00001 -0.00002 2.04743 R11 2.63148 -0.00001 0.00004 -0.00001 0.00003 2.63151 R12 2.04750 -0.00000 -0.00001 -0.00000 -0.00002 2.04748 R13 2.62927 -0.00000 -0.00000 -0.00000 -0.00001 2.62927 R14 2.04743 -0.00000 -0.00001 -0.00000 -0.00002 2.04741 R15 2.04923 0.00001 -0.00002 0.00001 -0.00001 2.04922 R16 2.54055 -0.00000 0.00003 -0.00002 0.00001 2.54056 R17 2.29039 0.00004 -0.00001 0.00003 0.00001 2.29040 R18 2.84142 -0.00001 0.00000 -0.00002 -0.00002 2.84140 R19 2.06218 -0.00000 0.00012 0.00000 0.00012 2.06230 R20 2.05396 -0.00001 -0.00001 -0.00002 -0.00004 2.05393 R21 2.06267 0.00000 -0.00013 0.00001 -0.00012 2.06255 A1 1.88628 -0.00004 0.00010 -0.00010 0.00000 1.88628 A2 1.95091 0.00001 -0.00006 0.00003 -0.00002 1.95088 A3 1.95058 0.00003 -0.00009 0.00015 0.00006 1.95064 A4 1.88825 0.00001 -0.00000 -0.00003 -0.00004 1.88821 A5 1.88826 0.00000 0.00003 -0.00002 0.00001 1.88826 A6 1.89757 -0.00002 0.00003 -0.00004 -0.00001 1.89755 A7 2.10306 -0.00004 0.00008 -0.00010 -0.00001 2.10305 A8 2.10260 0.00004 -0.00008 0.00009 0.00001 2.10261 A9 2.07751 0.00000 -0.00001 0.00001 0.00000 2.07752 A10 2.10397 0.00001 -0.00001 0.00002 0.00001 2.10398 A11 2.08776 -0.00004 0.00007 -0.00012 -0.00005 2.08770 A12 2.09145 0.00003 -0.00006 0.00010 0.00004 2.09149 A13 2.09475 -0.00001 0.00002 -0.00004 -0.00002 2.09473 A14 2.09229 0.00001 -0.00002 0.00002 0.00000 2.09229 A15 2.09614 0.00000 0.00000 0.00001 0.00002 2.09615 A16 2.09138 0.00001 -0.00001 0.00002 0.00001 2.09140 A17 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09588 A18 2.09591 -0.00001 0.00001 -0.00002 -0.00001 2.09590 A19 2.09460 0.00001 -0.00001 0.00002 0.00001 2.09461 A20 2.09623 -0.00001 0.00002 -0.00003 -0.00001 2.09622 A21 2.09235 0.00000 -0.00001 0.00001 0.00000 2.09235 A22 2.10414 -0.00002 0.00003 -0.00004 -0.00001 2.10412 A23 2.08724 0.00003 -0.00007 0.00008 0.00000 2.08725 A24 2.09180 -0.00001 0.00005 -0.00004 0.00001 2.09181 A25 2.03162 0.00000 0.00001 -0.00000 0.00001 2.03163 A26 2.15190 -0.00001 -0.00000 -0.00001 -0.00002 2.15188 A27 1.94516 0.00001 -0.00003 0.00002 -0.00000 1.94515 A28 2.18613 0.00000 0.00003 -0.00001 0.00002 2.18615 A29 1.91915 -0.00001 -0.00069 -0.00004 -0.00073 1.91842 A30 1.91597 -0.00000 -0.00002 0.00002 0.00001 1.91598 A31 1.91630 0.00001 0.00067 -0.00000 0.00066 1.91696 A32 1.91833 0.00001 -0.00047 0.00009 -0.00039 1.91795 A33 1.87738 -0.00002 0.00000 -0.00012 -0.00012 1.87727 A34 1.91637 0.00001 0.00051 0.00005 0.00056 1.91694 D1 -1.56634 0.00001 0.00020 -0.00026 -0.00006 -1.56639 D2 1.56933 -0.00000 0.00050 -0.00056 -0.00005 1.56927 D3 0.50967 -0.00000 0.00023 -0.00034 -0.00011 0.50956 D4 -2.63785 -0.00001 0.00053 -0.00064 -0.00011 -2.63796 D5 2.64102 0.00001 0.00015 -0.00025 -0.00010 2.64092 D6 -0.50650 -0.00000 0.00046 -0.00056 -0.00010 -0.50660 D7 3.14039 -0.00000 0.00034 -0.00000 0.00034 3.14073 D8 1.02502 0.00000 0.00036 0.00003 0.00039 1.02541 D9 -1.02782 0.00001 0.00031 0.00011 0.00042 -1.02740 D10 3.12965 -0.00002 0.00039 -0.00035 0.00004 3.12969 D11 -0.01566 -0.00001 0.00042 -0.00031 0.00010 -0.01556 D12 -0.00610 -0.00001 0.00009 -0.00005 0.00004 -0.00606 D13 3.13178 -0.00000 0.00012 -0.00002 0.00010 3.13188 D14 -3.12983 0.00002 -0.00042 0.00042 0.00000 -3.12983 D15 0.01543 0.00002 -0.00048 0.00040 -0.00007 0.01535 D16 0.00592 0.00001 -0.00012 0.00013 0.00000 0.00592 D17 -3.13201 0.00001 -0.00018 0.00011 -0.00007 -3.13208 D18 0.00223 -0.00000 0.00003 -0.00005 -0.00002 0.00221 D19 3.13921 -0.00000 0.00005 -0.00005 0.00000 3.13921 D20 -3.13564 -0.00000 -0.00000 -0.00008 -0.00009 -3.13573 D21 0.00134 -0.00000 0.00002 -0.00008 -0.00006 0.00128 D22 0.00191 0.00000 -0.00011 0.00007 -0.00004 0.00187 D23 3.13786 0.00000 -0.00010 0.00002 -0.00008 3.13778 D24 -3.13506 0.00000 -0.00014 0.00007 -0.00006 -3.13512 D25 0.00090 0.00000 -0.00013 0.00002 -0.00011 0.00079 D26 -0.00209 0.00000 0.00008 0.00000 0.00008 -0.00200 D27 3.13476 0.00000 -0.00001 0.00003 0.00002 3.13478 D28 -3.13805 0.00000 0.00007 0.00005 0.00013 -3.13792 D29 -0.00120 0.00000 -0.00002 0.00009 0.00007 -0.00113 D30 -0.00187 -0.00001 0.00004 -0.00010 -0.00007 -0.00193 D31 3.13605 -0.00000 0.00009 -0.00008 0.00001 3.13606 D32 -3.13872 -0.00001 0.00013 -0.00013 -0.00001 -3.13872 D33 -0.00080 -0.00000 0.00018 -0.00011 0.00007 -0.00073 D34 -0.00098 -0.00000 0.00067 0.00002 0.00069 -0.00029 D35 3.13930 -0.00000 0.00134 -0.00000 0.00133 3.14064 D36 1.00936 -0.00001 0.01056 -0.00005 0.01051 1.01986 D37 3.12191 0.00000 0.00952 0.00005 0.00957 3.13148 D38 -1.05297 0.00002 0.01056 0.00012 0.01069 -1.04228 D39 -2.13357 -0.00001 0.01124 -0.00007 0.01117 -2.12241 D40 -0.02102 -0.00000 0.01020 0.00002 0.01022 -0.01079 D41 2.08729 0.00001 0.01125 0.00010 0.01135 2.09864 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.017594 0.001800 NO RMS Displacement 0.003781 0.001200 NO Predicted change in Energy=-8.738007D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229532 -0.138664 -0.012895 2 6 0 -0.136558 -0.082563 1.483665 3 6 0 1.065117 0.259802 2.106543 4 6 0 1.148854 0.325932 3.493885 5 6 0 0.029266 0.046970 4.273463 6 6 0 -1.172218 -0.300106 3.660982 7 6 0 -1.252705 -0.365184 2.273489 8 1 0 -2.188249 -0.640742 1.799413 9 1 0 -2.044419 -0.524211 4.263388 10 1 0 0.094201 0.094692 5.353942 11 1 0 2.087456 0.590572 3.965965 12 1 0 1.940295 0.472313 1.502521 13 8 0 -0.618817 1.184270 -0.492518 14 6 0 -0.750913 1.322767 -1.823230 15 8 0 -0.563844 0.418332 -2.608096 16 6 0 -1.154544 2.723214 -2.192893 17 1 0 -0.412149 3.433465 -1.824953 18 1 0 -1.243404 2.807391 -3.272870 19 1 0 -2.107980 2.970172 -1.722530 20 1 0 0.726106 -0.397761 -0.467884 21 1 0 -0.980505 -0.855269 -0.344466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500494 0.000000 3 C 2.515335 1.396142 0.000000 4 C 3.796486 2.420772 1.391439 0.000000 5 C 4.298174 2.797722 2.411188 1.392494 0.000000 6 C 3.796326 2.420872 2.781266 2.409817 1.392537 7 C 2.515103 1.396238 2.406403 2.781095 2.411061 8 H 2.715347 2.149580 3.389645 3.865481 3.392822 9 H 4.661443 3.400271 3.864696 3.392915 2.150935 10 H 5.381654 3.881200 3.393456 2.150716 1.083480 11 H 4.661711 3.400171 2.147566 1.083452 2.150861 12 H 2.716234 2.149781 1.084407 2.147867 3.392796 13 O 1.460047 2.396401 3.231933 4.444414 4.942473 14 C 2.384309 3.645262 4.457686 5.733629 6.277420 15 O 2.675272 4.144391 4.990638 6.338458 6.917048 16 C 3.714618 4.735584 5.429589 6.587264 7.097708 17 H 4.009615 4.835841 5.264134 6.354804 6.989555 18 H 4.509392 5.674642 6.384165 7.594044 8.135524 19 H 4.014509 4.846172 5.663607 6.694024 7.004631 20 H 1.089675 2.156869 2.678618 4.049452 4.812873 21 H 1.089688 2.156707 3.381626 4.545585 4.812374 6 7 8 9 10 6 C 0.000000 7 C 1.391348 0.000000 8 H 2.147973 1.084400 0.000000 9 H 1.083445 2.147510 2.470918 0.000000 10 H 2.150767 3.393351 4.287787 2.479122 0.000000 11 H 3.392903 3.864533 4.948912 4.289941 2.479000 12 H 3.865658 3.389843 4.286246 4.949080 4.287669 13 O 4.445355 3.233174 3.323662 5.250704 5.989714 14 C 5.734788 4.459156 4.364040 6.490870 7.330360 15 O 6.339370 4.991823 4.815232 7.092093 7.995738 16 C 6.588523 5.431060 5.321960 7.281567 8.088462 17 H 6.679277 5.650973 5.734956 7.442809 7.933495 18 H 7.598678 6.389633 6.205676 8.278670 9.141653 19 H 6.368090 5.274870 5.044722 6.931519 7.949493 20 H 4.545405 3.381107 3.700425 5.484226 5.876690 21 H 4.048280 2.677305 2.469996 4.740657 5.876162 11 12 13 14 15 11 H 0.000000 12 H 2.470668 0.000000 13 O 5.249235 3.322066 0.000000 14 C 6.489008 4.361936 1.344405 0.000000 15 O 7.090652 4.813606 2.250635 1.212029 0.000000 16 C 7.279441 5.319837 2.355128 1.503603 2.415327 17 H 6.918440 5.037311 2.622398 2.137712 3.118871 18 H 8.271013 6.196199 3.279480 2.132631 2.571251 19 H 7.458093 5.747067 2.630586 2.136754 3.111346 20 H 4.742267 2.472606 2.076596 2.641735 2.628781 21 H 5.484766 3.702014 2.076646 2.642592 2.630530 16 17 18 19 20 16 C 0.000000 17 H 1.091323 0.000000 18 H 1.086891 1.783092 0.000000 19 H 1.091454 1.760958 1.782567 0.000000 20 H 4.031499 4.220848 4.692538 4.577025 0.000000 21 H 4.031441 4.572539 4.696780 4.219509 1.771177 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578147 0.003384 -0.899233 2 6 0 -0.848100 0.001349 -0.433080 3 6 0 -1.519597 -1.202621 -0.212264 4 6 0 -2.837681 -1.205842 0.233546 5 6 0 -3.499181 -0.001758 0.460791 6 6 0 -2.838877 1.203970 0.238585 7 6 0 -1.520824 1.203776 -0.207046 8 1 0 -1.010784 2.144206 -0.384167 9 1 0 -3.351314 2.143435 0.407891 10 1 0 -4.526682 -0.003007 0.804550 11 1 0 -3.349132 -2.146496 0.399244 12 1 0 -1.009100 -2.142030 -0.393492 13 8 0 1.439959 -0.000641 0.279326 14 6 0 2.764858 -0.000527 0.051142 15 8 0 3.248574 0.002395 -1.060174 16 6 0 3.544237 -0.003512 1.336981 17 1 0 3.277367 -0.878945 1.931442 18 1 0 4.609473 -0.013699 1.121345 19 1 0 3.293697 0.881922 1.923929 20 1 0 0.810499 -0.879945 -1.493484 21 1 0 0.809828 0.891220 -1.487019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0962521 0.4980537 0.4887557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9493955634 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001519 0.000001 -0.000025 Ang= -0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1182 512. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1033 782. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604084320 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000141 0.000018626 0.000020335 2 6 -0.000048044 -0.000032875 0.000000247 3 6 0.000026867 0.000014065 0.000081097 4 6 -0.000006628 0.000008283 -0.000042052 5 6 -0.000019525 -0.000003050 -0.000028095 6 6 0.000027918 0.000002312 0.000000829 7 6 0.000024724 0.000016583 -0.000022642 8 1 -0.000009026 -0.000022037 0.000009621 9 1 -0.000002392 0.000008056 0.000005959 10 1 0.000000034 -0.000003194 0.000003459 11 1 0.000001298 -0.000008856 0.000000991 12 1 -0.000006965 -0.000012611 -0.000021443 13 8 0.000006840 0.000002966 0.000010796 14 6 -0.000005156 0.000038956 0.000022758 15 8 0.000006657 -0.000018725 -0.000015363 16 6 -0.000003492 -0.000019745 -0.000030042 17 1 -0.000004974 0.000002812 0.000014947 18 1 -0.000002751 0.000000636 0.000005161 19 1 0.000003961 0.000012441 0.000013482 20 1 0.000001552 -0.000004834 -0.000010175 21 1 0.000008962 0.000000191 -0.000019870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081097 RMS 0.000019455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052609 RMS 0.000012630 Search for a local minimum. Step number 22 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.32D-07 DEPred=-8.74D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.60D-02 DXMaxT set to 8.46D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00012 0.00101 0.00275 0.01957 0.02492 Eigenvalues --- 0.02790 0.02834 0.02850 0.02856 0.02859 Eigenvalues --- 0.02867 0.02917 0.03913 0.04967 0.06094 Eigenvalues --- 0.06841 0.07103 0.07117 0.11058 0.13894 Eigenvalues --- 0.15298 0.15877 0.15999 0.16005 0.16017 Eigenvalues --- 0.16028 0.16329 0.16456 0.21321 0.22005 Eigenvalues --- 0.22069 0.23056 0.23603 0.25167 0.25422 Eigenvalues --- 0.25873 0.28534 0.30914 0.31550 0.32011 Eigenvalues --- 0.32149 0.32182 0.32432 0.32712 0.33211 Eigenvalues --- 0.33274 0.33370 0.33568 0.36517 0.50408 Eigenvalues --- 0.50566 0.51150 0.55424 0.56569 0.56801 Eigenvalues --- 0.63185 0.98636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.50787580D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86336 -0.86336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00322559 RMS(Int)= 0.00001389 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83552 -0.00001 -0.00002 -0.00003 -0.00005 2.83547 R2 2.75909 -0.00000 -0.00001 0.00005 0.00005 2.75914 R3 2.05919 0.00001 -0.00001 0.00001 0.00000 2.05919 R4 2.05921 -0.00000 -0.00002 0.00000 -0.00002 2.05919 R5 2.63833 0.00002 -0.00000 0.00002 0.00002 2.63835 R6 2.63851 -0.00002 0.00004 -0.00003 0.00002 2.63852 R7 2.62944 -0.00005 0.00003 -0.00006 -0.00002 2.62942 R8 2.04923 0.00000 -0.00002 0.00001 -0.00001 2.04922 R9 2.63143 -0.00001 -0.00001 -0.00002 -0.00003 2.63141 R10 2.04743 -0.00000 -0.00002 0.00000 -0.00001 2.04741 R11 2.63151 -0.00003 0.00003 -0.00003 0.00000 2.63151 R12 2.04748 0.00000 -0.00001 0.00001 -0.00000 2.04748 R13 2.62927 -0.00000 -0.00001 -0.00001 -0.00001 2.62925 R14 2.04741 0.00000 -0.00001 0.00001 -0.00001 2.04741 R15 2.04922 0.00001 -0.00001 0.00001 0.00001 2.04922 R16 2.54056 -0.00000 0.00001 -0.00002 -0.00002 2.54054 R17 2.29040 0.00003 0.00001 0.00002 0.00004 2.29044 R18 2.84140 -0.00001 -0.00002 -0.00002 -0.00004 2.84136 R19 2.06230 0.00000 0.00010 0.00000 0.00011 2.06241 R20 2.05393 -0.00000 -0.00003 -0.00000 -0.00003 2.05389 R21 2.06255 0.00000 -0.00010 0.00001 -0.00009 2.06246 A1 1.88628 -0.00004 0.00000 -0.00011 -0.00011 1.88618 A2 1.95088 0.00001 -0.00002 0.00004 0.00002 1.95090 A3 1.95064 0.00003 0.00005 0.00013 0.00018 1.95082 A4 1.88821 0.00001 -0.00003 -0.00000 -0.00004 1.88817 A5 1.88826 0.00000 0.00000 -0.00002 -0.00002 1.88825 A6 1.89755 -0.00001 -0.00001 -0.00004 -0.00005 1.89750 A7 2.10305 -0.00004 -0.00001 -0.00010 -0.00011 2.10294 A8 2.10261 0.00003 0.00001 0.00009 0.00010 2.10271 A9 2.07752 0.00000 0.00000 0.00001 0.00001 2.07752 A10 2.10398 0.00001 0.00001 0.00002 0.00003 2.10401 A11 2.08770 -0.00003 -0.00004 -0.00011 -0.00015 2.08755 A12 2.09149 0.00002 0.00004 0.00008 0.00012 2.09161 A13 2.09473 -0.00001 -0.00002 -0.00003 -0.00005 2.09468 A14 2.09229 0.00001 0.00000 0.00002 0.00002 2.09232 A15 2.09615 0.00000 0.00001 0.00001 0.00002 2.09618 A16 2.09140 0.00001 0.00001 0.00002 0.00003 2.09143 A17 2.09588 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A18 2.09590 -0.00001 -0.00001 -0.00002 -0.00003 2.09587 A19 2.09461 0.00001 0.00001 0.00002 0.00003 2.09463 A20 2.09622 -0.00001 -0.00001 -0.00003 -0.00004 2.09618 A21 2.09235 0.00000 0.00000 0.00001 0.00001 2.09236 A22 2.10412 -0.00002 -0.00001 -0.00004 -0.00005 2.10407 A23 2.08725 0.00002 0.00000 0.00008 0.00008 2.08733 A24 2.09181 -0.00001 0.00001 -0.00004 -0.00003 2.09178 A25 2.03163 -0.00000 0.00001 0.00001 0.00002 2.03165 A26 2.15188 -0.00001 -0.00001 0.00000 -0.00001 2.15187 A27 1.94515 0.00001 -0.00000 0.00002 0.00002 1.94517 A28 2.18615 0.00000 0.00002 -0.00002 -0.00000 2.18615 A29 1.91842 -0.00001 -0.00063 -0.00002 -0.00064 1.91777 A30 1.91598 0.00000 0.00001 0.00003 0.00004 1.91601 A31 1.91696 0.00001 0.00057 -0.00000 0.00057 1.91753 A32 1.91795 0.00001 -0.00034 0.00004 -0.00029 1.91765 A33 1.87727 -0.00001 -0.00010 -0.00008 -0.00018 1.87709 A34 1.91694 0.00000 0.00049 0.00002 0.00051 1.91745 D1 -1.56639 0.00000 -0.00005 -0.00032 -0.00037 -1.56676 D2 1.56927 -0.00001 -0.00005 -0.00065 -0.00069 1.56858 D3 0.50956 -0.00000 -0.00010 -0.00037 -0.00047 0.50909 D4 -2.63796 -0.00001 -0.00010 -0.00070 -0.00079 -2.63876 D5 2.64092 0.00001 -0.00009 -0.00030 -0.00039 2.64053 D6 -0.50660 -0.00000 -0.00009 -0.00063 -0.00071 -0.50731 D7 3.14073 -0.00000 0.00029 0.00014 0.00043 3.14116 D8 1.02541 -0.00000 0.00034 0.00016 0.00049 1.02590 D9 -1.02740 0.00001 0.00036 0.00022 0.00058 -1.02682 D10 3.12969 -0.00002 0.00003 -0.00039 -0.00036 3.12933 D11 -0.01556 -0.00001 0.00009 -0.00038 -0.00029 -0.01584 D12 -0.00606 -0.00001 0.00003 -0.00007 -0.00003 -0.00609 D13 3.13188 -0.00000 0.00009 -0.00006 0.00003 3.13191 D14 -3.12983 0.00002 0.00000 0.00045 0.00045 -3.12938 D15 0.01535 0.00002 -0.00006 0.00046 0.00040 0.01575 D16 0.00592 0.00001 0.00000 0.00012 0.00013 0.00605 D17 -3.13208 0.00001 -0.00006 0.00014 0.00008 -3.13200 D18 0.00221 -0.00000 -0.00002 -0.00004 -0.00006 0.00215 D19 3.13921 -0.00000 0.00000 -0.00005 -0.00005 3.13916 D20 -3.13573 -0.00000 -0.00007 -0.00005 -0.00013 -3.13585 D21 0.00128 -0.00000 -0.00006 -0.00006 -0.00012 0.00116 D22 0.00187 0.00000 -0.00003 0.00009 0.00006 0.00192 D23 3.13778 0.00000 -0.00007 0.00006 -0.00002 3.13776 D24 -3.13512 0.00001 -0.00005 0.00010 0.00005 -3.13507 D25 0.00079 0.00000 -0.00009 0.00007 -0.00002 0.00077 D26 -0.00200 -0.00000 0.00007 -0.00004 0.00003 -0.00197 D27 3.13478 0.00000 0.00002 0.00003 0.00005 3.13483 D28 -3.13792 0.00000 0.00011 -0.00000 0.00011 -3.13781 D29 -0.00113 0.00000 0.00006 0.00007 0.00013 -0.00101 D30 -0.00193 -0.00000 -0.00006 -0.00007 -0.00013 -0.00206 D31 3.13606 -0.00000 0.00001 -0.00009 -0.00008 3.13599 D32 -3.13872 -0.00001 -0.00001 -0.00014 -0.00015 -3.13887 D33 -0.00073 -0.00001 0.00006 -0.00016 -0.00010 -0.00083 D34 -0.00029 -0.00001 0.00060 -0.00006 0.00054 0.00024 D35 3.14064 -0.00001 0.00115 -0.00008 0.00107 -3.14147 D36 1.01986 -0.00000 0.00907 -0.00005 0.00902 1.02889 D37 3.13148 0.00000 0.00826 0.00001 0.00827 3.13975 D38 -1.04228 0.00001 0.00923 0.00006 0.00929 -1.03299 D39 -2.12241 -0.00001 0.00964 -0.00007 0.00957 -2.11284 D40 -0.01079 -0.00000 0.00883 -0.00001 0.00882 -0.00198 D41 2.09864 0.00001 0.00980 0.00004 0.00983 2.10847 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.015910 0.001800 NO RMS Displacement 0.003226 0.001200 NO Predicted change in Energy=-7.540797D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228736 -0.138782 -0.013042 2 6 0 -0.136343 -0.082902 1.483536 3 6 0 1.064991 0.260024 2.106788 4 6 0 1.148256 0.326408 3.494134 5 6 0 0.028484 0.047201 4.273335 6 6 0 -1.172660 -0.300434 3.660504 7 6 0 -1.252659 -0.365876 2.273008 8 1 0 -2.187949 -0.641945 1.798719 9 1 0 -2.044982 -0.524672 4.262681 10 1 0 0.093013 0.095095 5.353829 11 1 0 2.086599 0.591434 3.966495 12 1 0 1.940191 0.472811 1.502907 13 8 0 -0.619069 1.183969 -0.492395 14 6 0 -0.751365 1.322641 -1.823060 15 8 0 -0.564181 0.418346 -2.608092 16 6 0 -1.154639 2.723223 -2.192525 17 1 0 -0.406923 3.431954 -1.832348 18 1 0 -1.251823 2.805350 -3.271925 19 1 0 -2.103188 2.974327 -1.714645 20 1 0 0.727315 -0.396815 -0.467772 21 1 0 -0.978874 -0.855966 -0.345212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500468 0.000000 3 C 2.515244 1.396153 0.000000 4 C 3.796418 2.420791 1.391427 0.000000 5 C 4.298114 2.797691 2.411135 1.392480 0.000000 6 C 3.796322 2.420839 2.781228 2.409826 1.392537 7 C 2.515157 1.396246 2.406425 2.781151 2.411072 8 H 2.715542 2.149641 3.389700 3.865540 3.392819 9 H 4.661488 3.400252 3.864654 3.392900 2.150909 10 H 5.381591 3.881166 3.393408 2.150700 1.083478 11 H 4.661620 3.400188 2.147563 1.083444 2.150855 12 H 2.715951 2.149694 1.084402 2.147925 3.392793 13 O 1.460072 2.396308 3.231947 4.444238 4.942039 14 C 2.384337 3.645186 4.457803 5.733549 6.277017 15 O 2.675295 4.144360 4.990928 6.338616 6.916867 16 C 3.714636 4.735472 5.429383 6.586815 7.097058 17 H 4.011457 4.839681 5.267301 6.358805 6.994676 18 H 4.509428 5.674566 6.385676 7.595069 8.134956 19 H 4.012539 4.841848 5.657574 6.686908 6.997714 20 H 1.089676 2.156861 2.678399 4.049313 4.812859 21 H 1.089678 2.156805 3.381586 4.545687 4.812636 6 7 8 9 10 6 C 0.000000 7 C 1.391340 0.000000 8 H 2.147948 1.084403 0.000000 9 H 1.083441 2.147508 2.470890 0.000000 10 H 2.150749 3.393345 4.287752 2.479059 0.000000 11 H 3.392908 3.864581 4.948962 4.289915 2.478998 12 H 3.865615 3.389801 4.286225 4.949034 4.287696 13 O 4.444826 3.232786 3.323334 5.250088 5.989244 14 C 5.734225 4.458717 4.363560 6.490166 7.329910 15 O 6.338942 4.991407 4.814647 7.091515 7.995535 16 C 6.587926 5.430757 5.321853 7.280881 8.087716 17 H 6.684945 5.656211 5.740501 7.448993 7.938873 18 H 7.596757 6.387718 6.202548 8.275774 9.140990 19 H 6.362559 5.270837 5.042651 6.926385 7.942078 20 H 4.545531 3.381291 3.700788 5.484447 5.876679 21 H 4.048695 2.677727 2.470649 4.741205 5.876439 11 12 13 14 15 11 H 0.000000 12 H 2.470784 0.000000 13 O 5.249137 3.322166 0.000000 14 C 6.489041 4.362195 1.344397 0.000000 15 O 7.090965 4.814059 2.250637 1.212048 0.000000 16 C 7.278989 5.319638 2.355118 1.503584 2.415325 17 H 6.921906 5.038789 2.625627 2.137272 3.115821 18 H 8.272920 6.199089 3.279488 2.132626 2.571247 19 H 7.450359 5.741005 2.627144 2.137112 3.114455 20 H 4.742047 2.472022 2.076592 2.641936 2.629338 21 H 5.484789 3.701640 2.076646 2.642371 2.629918 16 17 18 19 20 16 C 0.000000 17 H 1.091379 0.000000 18 H 1.086873 1.782939 0.000000 19 H 1.091406 1.760850 1.782834 0.000000 20 H 4.031273 4.219957 4.694051 4.575045 0.000000 21 H 4.031632 4.574381 4.695251 4.220258 1.771136 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578154 0.003475 -0.899521 2 6 0 -0.848098 0.001500 -0.433468 3 6 0 -1.519713 -1.202527 -0.213253 4 6 0 -2.837678 -1.205891 0.232872 5 6 0 -3.498911 -0.001863 0.461102 6 6 0 -2.838510 1.203926 0.239506 7 6 0 -1.520609 1.203889 -0.206548 8 1 0 -1.010570 2.144404 -0.383242 9 1 0 -3.350789 2.143323 0.409647 10 1 0 -4.526331 -0.003176 0.805093 11 1 0 -3.349224 -2.146576 0.398047 12 1 0 -1.009238 -2.141804 -0.395185 13 8 0 1.439779 -0.000707 0.279204 14 6 0 2.764713 -0.000145 0.051273 15 8 0 3.248633 0.003831 -1.059972 16 6 0 3.543860 -0.004845 1.337225 17 1 0 3.283276 -0.886177 1.925832 18 1 0 4.609170 -0.006168 1.121804 19 1 0 3.286513 0.874665 1.930017 20 1 0 0.810531 -0.879864 -1.493748 21 1 0 0.810115 0.891260 -1.487255 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0957817 0.4980969 0.4888086 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9563066626 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000447 0.000010 -0.000007 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1211 1095. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1361. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 961 381. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604084425 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001189 0.000024653 0.000001013 2 6 -0.000044485 -0.000026224 0.000015809 3 6 0.000011767 0.000011948 0.000058534 4 6 -0.000004942 0.000003921 -0.000045939 5 6 -0.000023156 -0.000008486 -0.000017720 6 6 0.000029478 -0.000001874 0.000006769 7 6 0.000027633 0.000020107 -0.000026976 8 1 -0.000004983 -0.000016410 0.000003786 9 1 -0.000004545 0.000003220 0.000005494 10 1 -0.000000477 0.000000969 0.000005465 11 1 0.000005050 -0.000006133 0.000003160 12 1 0.000004198 -0.000010102 -0.000011414 13 8 0.000007069 0.000000944 0.000009690 14 6 -0.000005188 0.000006991 0.000006081 15 8 0.000004349 -0.000000195 -0.000001633 16 6 -0.000003472 -0.000010930 0.000003746 17 1 0.000000754 0.000005689 0.000001976 18 1 -0.000002072 0.000006298 -0.000002473 19 1 -0.000000801 0.000004937 0.000002017 20 1 0.000004498 -0.000006267 -0.000007959 21 1 0.000000515 -0.000003057 -0.000009426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058534 RMS 0.000015226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043236 RMS 0.000008397 Search for a local minimum. Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.05D-07 DEPred=-7.54D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.25D-02 DXMaxT set to 8.46D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00011 0.00100 0.00273 0.01809 0.02433 Eigenvalues --- 0.02737 0.02832 0.02849 0.02855 0.02859 Eigenvalues --- 0.02864 0.02937 0.03366 0.04961 0.06113 Eigenvalues --- 0.07030 0.07075 0.07396 0.11029 0.13852 Eigenvalues --- 0.15168 0.15726 0.15961 0.16002 0.16010 Eigenvalues --- 0.16017 0.16216 0.16498 0.21202 0.21692 Eigenvalues --- 0.22025 0.22365 0.23471 0.24686 0.25207 Eigenvalues --- 0.25930 0.28886 0.30943 0.31557 0.32031 Eigenvalues --- 0.32151 0.32231 0.32464 0.32719 0.33212 Eigenvalues --- 0.33273 0.33366 0.33560 0.36684 0.50382 Eigenvalues --- 0.50517 0.51150 0.55687 0.56523 0.56742 Eigenvalues --- 0.61561 0.98681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.42733110D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27806 -0.27806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100802 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83547 0.00000 -0.00001 -0.00001 -0.00002 2.83545 R2 2.75914 -0.00000 0.00001 0.00001 0.00002 2.75916 R3 2.05919 0.00001 0.00000 0.00001 0.00001 2.05920 R4 2.05919 0.00000 -0.00001 0.00001 0.00000 2.05920 R5 2.63835 0.00001 0.00001 0.00002 0.00003 2.63837 R6 2.63852 -0.00003 0.00000 -0.00004 -0.00003 2.63849 R7 2.62942 -0.00004 -0.00001 -0.00005 -0.00006 2.62936 R8 2.04922 0.00001 -0.00000 0.00001 0.00001 2.04923 R9 2.63141 0.00000 -0.00001 -0.00000 -0.00001 2.63140 R10 2.04741 0.00000 -0.00000 0.00001 0.00000 2.04741 R11 2.63151 -0.00002 0.00000 -0.00003 -0.00003 2.63149 R12 2.04748 0.00001 -0.00000 0.00001 0.00001 2.04748 R13 2.62925 0.00000 -0.00000 0.00000 0.00000 2.62925 R14 2.04741 0.00001 -0.00000 0.00001 0.00001 2.04741 R15 2.04922 0.00001 0.00000 0.00001 0.00001 2.04924 R16 2.54054 -0.00000 -0.00000 -0.00001 -0.00001 2.54053 R17 2.29044 0.00000 0.00001 0.00001 0.00002 2.29046 R18 2.84136 -0.00000 -0.00001 -0.00001 -0.00002 2.84134 R19 2.06241 0.00000 0.00003 0.00000 0.00003 2.06244 R20 2.05389 0.00000 -0.00001 0.00000 -0.00000 2.05389 R21 2.06246 0.00000 -0.00002 0.00001 -0.00002 2.06244 A1 1.88618 -0.00002 -0.00003 -0.00008 -0.00011 1.88607 A2 1.95090 0.00001 0.00001 0.00002 0.00003 1.95093 A3 1.95082 0.00001 0.00005 0.00008 0.00013 1.95095 A4 1.88817 0.00001 -0.00001 0.00001 0.00000 1.88818 A5 1.88825 0.00000 -0.00001 -0.00001 -0.00001 1.88823 A6 1.89750 -0.00001 -0.00001 -0.00003 -0.00005 1.89745 A7 2.10294 -0.00002 -0.00003 -0.00007 -0.00010 2.10284 A8 2.10271 0.00002 0.00003 0.00006 0.00009 2.10279 A9 2.07752 0.00000 0.00000 0.00001 0.00001 2.07753 A10 2.10401 0.00000 0.00001 0.00001 0.00002 2.10404 A11 2.08755 -0.00001 -0.00004 -0.00007 -0.00011 2.08745 A12 2.09161 0.00001 0.00003 0.00005 0.00009 2.09170 A13 2.09468 -0.00000 -0.00001 -0.00002 -0.00003 2.09465 A14 2.09232 0.00000 0.00001 0.00002 0.00003 2.09234 A15 2.09618 -0.00000 0.00001 -0.00000 0.00000 2.09618 A16 2.09143 0.00000 0.00001 0.00001 0.00002 2.09144 A17 2.09587 -0.00000 -0.00000 0.00000 0.00000 2.09587 A18 2.09587 -0.00000 -0.00001 -0.00001 -0.00002 2.09586 A19 2.09463 0.00000 0.00001 0.00001 0.00002 2.09465 A20 2.09618 -0.00000 -0.00001 -0.00002 -0.00003 2.09615 A21 2.09236 0.00000 0.00000 0.00001 0.00001 2.09237 A22 2.10407 -0.00001 -0.00001 -0.00002 -0.00004 2.10404 A23 2.08733 0.00001 0.00002 0.00006 0.00008 2.08741 A24 2.09178 -0.00000 -0.00001 -0.00003 -0.00004 2.09173 A25 2.03165 -0.00000 0.00000 -0.00000 0.00000 2.03165 A26 2.15187 -0.00000 -0.00000 -0.00000 -0.00001 2.15186 A27 1.94517 0.00000 0.00000 0.00001 0.00002 1.94519 A28 2.18615 -0.00000 -0.00000 -0.00001 -0.00001 2.18614 A29 1.91777 0.00000 -0.00018 0.00001 -0.00017 1.91760 A30 1.91601 0.00000 0.00001 0.00002 0.00003 1.91604 A31 1.91753 0.00000 0.00016 0.00000 0.00016 1.91769 A32 1.91765 -0.00000 -0.00008 0.00000 -0.00008 1.91757 A33 1.87709 -0.00000 -0.00005 -0.00003 -0.00008 1.87701 A34 1.91745 -0.00000 0.00014 -0.00000 0.00014 1.91759 D1 -1.56676 -0.00000 -0.00010 -0.00030 -0.00041 -1.56717 D2 1.56858 -0.00001 -0.00019 -0.00054 -0.00074 1.56784 D3 0.50909 0.00000 -0.00013 -0.00032 -0.00045 0.50864 D4 -2.63876 -0.00000 -0.00022 -0.00056 -0.00078 -2.63954 D5 2.64053 0.00000 -0.00011 -0.00029 -0.00040 2.64013 D6 -0.50731 -0.00000 -0.00020 -0.00053 -0.00073 -0.50804 D7 3.14116 0.00000 0.00012 0.00024 0.00036 3.14152 D8 1.02590 -0.00000 0.00014 0.00025 0.00039 1.02629 D9 -1.02682 0.00000 0.00016 0.00029 0.00045 -1.02637 D10 3.12933 -0.00001 -0.00010 -0.00030 -0.00040 3.12893 D11 -0.01584 -0.00001 -0.00008 -0.00032 -0.00040 -0.01625 D12 -0.00609 -0.00000 -0.00001 -0.00007 -0.00008 -0.00617 D13 3.13191 -0.00001 0.00001 -0.00009 -0.00008 3.13184 D14 -3.12938 0.00001 0.00012 0.00033 0.00046 -3.12892 D15 0.01575 0.00001 0.00011 0.00038 0.00049 0.01624 D16 0.00605 0.00000 0.00004 0.00010 0.00013 0.00618 D17 -3.13200 0.00001 0.00002 0.00014 0.00016 -3.13184 D18 0.00215 0.00000 -0.00002 -0.00002 -0.00004 0.00211 D19 3.13916 -0.00000 -0.00001 -0.00004 -0.00006 3.13910 D20 -3.13585 0.00000 -0.00003 -0.00000 -0.00004 -3.13589 D21 0.00116 0.00000 -0.00003 -0.00002 -0.00005 0.00110 D22 0.00192 0.00000 0.00002 0.00009 0.00010 0.00203 D23 3.13776 0.00000 -0.00000 0.00007 0.00007 3.13783 D24 -3.13507 0.00000 0.00001 0.00010 0.00012 -3.13495 D25 0.00077 0.00000 -0.00001 0.00009 0.00008 0.00085 D26 -0.00197 -0.00000 0.00001 -0.00006 -0.00005 -0.00202 D27 3.13483 0.00000 0.00001 0.00001 0.00003 3.13486 D28 -3.13781 -0.00000 0.00003 -0.00005 -0.00002 -3.13783 D29 -0.00101 0.00000 0.00004 0.00003 0.00006 -0.00095 D30 -0.00206 -0.00000 -0.00004 -0.00003 -0.00007 -0.00212 D31 3.13599 -0.00000 -0.00002 -0.00008 -0.00010 3.13589 D32 -3.13887 -0.00000 -0.00004 -0.00010 -0.00014 -3.13901 D33 -0.00083 -0.00001 -0.00003 -0.00015 -0.00018 -0.00100 D34 0.00024 -0.00001 0.00015 -0.00013 0.00002 0.00027 D35 -3.14147 -0.00001 0.00030 -0.00013 0.00017 -3.14131 D36 1.02889 0.00000 0.00251 -0.00006 0.00245 1.03134 D37 3.13975 0.00000 0.00230 -0.00004 0.00226 -3.14118 D38 -1.03299 0.00000 0.00258 -0.00003 0.00255 -1.03044 D39 -2.11284 -0.00000 0.00266 -0.00006 0.00260 -2.11024 D40 -0.00198 -0.00000 0.00245 -0.00004 0.00241 0.00043 D41 2.10847 0.00000 0.00273 -0.00003 0.00270 2.11117 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005221 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-2.713718D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228154 -0.138939 -0.013180 2 6 0 -0.136108 -0.083247 1.483415 3 6 0 1.065146 0.259642 2.106872 4 6 0 1.148122 0.326359 3.494188 5 6 0 0.028107 0.047568 4.273181 6 6 0 -1.172919 -0.300097 3.660170 7 6 0 -1.252623 -0.365938 2.272675 8 1 0 -2.187842 -0.642132 1.798306 9 1 0 -2.045416 -0.523983 4.262232 10 1 0 0.092364 0.095776 5.353681 11 1 0 2.086408 0.591299 3.966713 12 1 0 1.940464 0.472121 1.503047 13 8 0 -0.618954 1.183782 -0.492275 14 6 0 -0.751474 1.322625 -1.822893 15 8 0 -0.564143 0.418492 -2.608092 16 6 0 -1.154995 2.723188 -2.192121 17 1 0 -0.405963 3.431634 -1.834066 18 1 0 -1.254585 2.804864 -3.271333 19 1 0 -2.102196 2.975181 -1.712064 20 1 0 0.728109 -0.396448 -0.467776 21 1 0 -0.977890 -0.856357 -0.345759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500458 0.000000 3 C 2.515177 1.396167 0.000000 4 C 3.796349 2.420791 1.391395 0.000000 5 C 4.298063 2.797654 2.411082 1.392476 0.000000 6 C 3.796321 2.420797 2.781183 2.409820 1.392522 7 C 2.515195 1.396227 2.406428 2.781177 2.411074 8 H 2.715707 2.149679 3.389740 3.865572 3.392804 9 H 4.661529 3.400224 3.864613 3.392883 2.150880 10 H 5.381544 3.881134 3.393364 2.150699 1.083482 11 H 4.661544 3.400199 2.147552 1.083445 2.150853 12 H 2.715740 2.149645 1.084405 2.147951 3.392786 13 O 1.460085 2.396218 3.231996 4.444055 4.941583 14 C 2.384343 3.645110 4.457925 5.733442 6.276594 15 O 2.675291 4.144320 4.991062 6.338624 6.916665 16 C 3.714645 4.735376 5.429496 6.586597 7.096394 17 H 4.012011 4.840754 5.268462 6.359890 6.995626 18 H 4.509445 5.674488 6.386266 7.595279 8.134351 19 H 4.011980 4.840514 5.656013 6.684750 6.995160 20 H 1.089682 2.156876 2.678220 4.049200 4.812881 21 H 1.089680 2.156890 3.381545 4.545760 4.812869 6 7 8 9 10 6 C 0.000000 7 C 1.391340 0.000000 8 H 2.147927 1.084409 0.000000 9 H 1.083445 2.147518 2.470865 0.000000 10 H 2.150729 3.393341 4.287719 2.479004 0.000000 11 H 3.392900 3.864608 4.948995 4.289890 2.478999 12 H 3.865573 3.389761 4.286216 4.948996 4.287714 13 O 4.444274 3.232356 3.322970 5.249437 5.988734 14 C 5.733656 4.458259 4.363084 6.489452 7.329422 15 O 6.338618 4.991114 4.814318 7.091105 7.995309 16 C 6.587100 5.430161 5.321246 7.279811 8.086923 17 H 6.685856 5.657183 5.741497 7.449803 7.939772 18 H 7.595603 6.386706 6.201128 8.274130 9.140257 19 H 6.360181 5.269061 5.041328 6.923842 7.939258 20 H 4.545671 3.381465 3.701115 5.484677 5.876718 21 H 4.049064 2.678094 2.471212 4.741694 5.876701 11 12 13 14 15 11 H 0.000000 12 H 2.470860 0.000000 13 O 5.249056 3.322408 0.000000 14 C 6.489063 4.362541 1.344389 0.000000 15 O 7.091074 4.814291 2.250634 1.212059 0.000000 16 C 7.278934 5.320098 2.355119 1.503575 2.415318 17 H 6.923038 5.039917 2.626520 2.137153 3.114990 18 H 8.273537 6.200382 3.279496 2.132635 2.571259 19 H 7.448208 5.739805 2.626214 2.137212 3.115306 20 H 4.741868 2.471510 2.076609 2.642105 2.629638 21 H 5.484801 3.701314 2.076649 2.642187 2.629558 16 17 18 19 20 16 C 0.000000 17 H 1.091397 0.000000 18 H 1.086870 1.782901 0.000000 19 H 1.091396 1.760807 1.782911 0.000000 20 H 4.031324 4.219844 4.694615 4.574578 0.000000 21 H 4.031571 4.574825 4.694687 4.220372 1.771111 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578172 0.001736 -0.899810 2 6 0 -0.848106 0.000786 -0.433866 3 6 0 -1.519935 -1.202838 -0.212017 4 6 0 -2.837750 -1.205403 0.234457 5 6 0 -3.498626 -0.000952 0.461457 6 6 0 -2.838059 1.204414 0.238162 7 6 0 -1.520299 1.203587 -0.208308 8 1 0 -1.010210 2.143818 -0.386400 9 1 0 -3.350100 2.144112 0.407381 10 1 0 -4.525937 -0.001614 0.805791 11 1 0 -3.349482 -2.145772 0.400856 12 1 0 -1.009621 -2.142393 -0.392991 13 8 0 1.439590 -0.000415 0.279090 14 6 0 2.764558 -0.000000 0.051403 15 8 0 3.248677 0.002297 -1.059772 16 6 0 3.543489 -0.002744 1.337481 17 1 0 3.284649 -0.884626 1.926067 18 1 0 4.608839 -0.001920 1.122272 19 1 0 3.284114 0.876176 1.930247 20 1 0 0.810527 -0.882727 -1.492382 21 1 0 0.810426 0.888382 -1.489148 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0953146 0.4981408 0.4888630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9637989959 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000684 0.000009 0.000014 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1526 395. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1458 373. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604084464 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002363 0.000019046 -0.000008317 2 6 -0.000026938 -0.000013777 0.000013340 3 6 0.000004735 0.000007144 0.000025801 4 6 0.000002081 0.000000781 -0.000030037 5 6 -0.000017868 -0.000009022 -0.000003064 6 6 0.000017280 -0.000003133 0.000010269 7 6 0.000016262 0.000012194 -0.000021331 8 1 -0.000000607 -0.000007620 -0.000000322 9 1 -0.000002751 -0.000000997 0.000002174 10 1 -0.000000006 0.000001185 0.000003001 11 1 0.000003978 -0.000003571 0.000002346 12 1 0.000006294 -0.000005669 -0.000002681 13 8 0.000004848 -0.000002053 0.000007482 14 6 -0.000003750 -0.000007761 -0.000006130 15 8 0.000001777 0.000008544 0.000005077 16 6 -0.000002820 -0.000001802 0.000015438 17 1 0.000002361 0.000005016 -0.000003106 18 1 -0.000001107 0.000006562 -0.000002835 19 1 -0.000001848 0.000000961 -0.000002194 20 1 0.000003201 -0.000003841 -0.000003626 21 1 -0.000002757 -0.000002188 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030037 RMS 0.000009566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020796 RMS 0.000004549 Search for a local minimum. Step number 24 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.95D-08 DEPred=-2.71D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.43D-03 DXMaxT set to 8.46D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00011 0.00098 0.00274 0.01654 0.02335 Eigenvalues --- 0.02656 0.02831 0.02847 0.02853 0.02858 Eigenvalues --- 0.02863 0.02962 0.03034 0.04961 0.06111 Eigenvalues --- 0.07025 0.07084 0.07762 0.11270 0.13908 Eigenvalues --- 0.15317 0.15619 0.15974 0.16005 0.16010 Eigenvalues --- 0.16019 0.16221 0.16567 0.21168 0.21443 Eigenvalues --- 0.22046 0.22269 0.23468 0.24720 0.25239 Eigenvalues --- 0.25999 0.29314 0.30977 0.31577 0.32033 Eigenvalues --- 0.32160 0.32260 0.32530 0.32724 0.33212 Eigenvalues --- 0.33273 0.33361 0.33601 0.36610 0.50371 Eigenvalues --- 0.50550 0.51206 0.55543 0.56631 0.56692 Eigenvalues --- 0.58407 0.99416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.37858938D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67230 -0.88578 0.21348 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033768 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83545 0.00000 -0.00000 0.00001 0.00001 2.83546 R2 2.75916 -0.00001 0.00001 -0.00003 -0.00002 2.75914 R3 2.05920 0.00001 0.00001 0.00000 0.00001 2.05921 R4 2.05920 0.00000 0.00001 0.00000 0.00001 2.05921 R5 2.63837 0.00001 0.00001 0.00001 0.00003 2.63840 R6 2.63849 -0.00002 -0.00003 -0.00002 -0.00005 2.63844 R7 2.62936 -0.00002 -0.00004 -0.00001 -0.00005 2.62931 R8 2.04923 0.00001 0.00001 0.00000 0.00001 2.04924 R9 2.63140 0.00001 -0.00000 0.00002 0.00002 2.63141 R10 2.04741 0.00000 0.00000 0.00000 0.00001 2.04742 R11 2.63149 -0.00001 -0.00002 -0.00001 -0.00003 2.63146 R12 2.04748 0.00000 0.00001 0.00000 0.00001 2.04749 R13 2.62925 0.00001 0.00000 0.00002 0.00002 2.62927 R14 2.04741 0.00000 0.00001 0.00000 0.00001 2.04742 R15 2.04924 0.00000 0.00001 -0.00000 0.00001 2.04924 R16 2.54053 0.00000 -0.00001 0.00001 0.00000 2.54053 R17 2.29046 -0.00001 0.00001 -0.00001 -0.00000 2.29046 R18 2.84134 0.00000 -0.00000 0.00000 -0.00000 2.84134 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.05389 0.00000 0.00000 0.00001 0.00001 2.05390 R21 2.06244 -0.00000 0.00001 -0.00000 0.00000 2.06244 A1 1.88607 -0.00001 -0.00005 0.00001 -0.00004 1.88603 A2 1.95093 0.00000 0.00001 -0.00000 0.00001 1.95094 A3 1.95095 -0.00000 0.00005 -0.00003 0.00002 1.95097 A4 1.88818 0.00000 0.00001 0.00002 0.00003 1.88821 A5 1.88823 0.00000 -0.00001 0.00000 -0.00000 1.88823 A6 1.89745 -0.00000 -0.00002 -0.00000 -0.00002 1.89743 A7 2.10284 -0.00000 -0.00004 0.00001 -0.00004 2.10280 A8 2.10279 0.00000 0.00004 -0.00001 0.00003 2.10282 A9 2.07753 0.00000 0.00000 0.00000 0.00000 2.07754 A10 2.10404 -0.00000 0.00001 -0.00000 0.00000 2.10404 A11 2.08745 0.00000 -0.00004 0.00002 -0.00003 2.08742 A12 2.09170 -0.00000 0.00003 -0.00001 0.00002 2.09172 A13 2.09465 0.00000 -0.00001 0.00001 -0.00000 2.09465 A14 2.09234 0.00000 0.00001 0.00000 0.00001 2.09236 A15 2.09618 -0.00000 -0.00000 -0.00001 -0.00001 2.09617 A16 2.09144 -0.00000 0.00000 -0.00001 -0.00000 2.09144 A17 2.09587 0.00000 0.00000 -0.00000 -0.00000 2.09587 A18 2.09586 0.00000 -0.00000 0.00001 0.00000 2.09586 A19 2.09465 0.00000 0.00001 -0.00000 0.00001 2.09466 A20 2.09615 -0.00000 -0.00001 0.00001 -0.00001 2.09615 A21 2.09237 0.00000 0.00000 -0.00000 0.00000 2.09237 A22 2.10404 -0.00000 -0.00001 0.00000 -0.00001 2.10403 A23 2.08741 0.00000 0.00004 -0.00001 0.00003 2.08744 A24 2.09173 -0.00000 -0.00002 0.00000 -0.00002 2.09171 A25 2.03165 -0.00000 -0.00000 -0.00000 -0.00001 2.03164 A26 2.15186 -0.00000 -0.00000 0.00000 -0.00000 2.15186 A27 1.94519 0.00000 0.00001 -0.00001 0.00000 1.94519 A28 2.18614 0.00000 -0.00001 0.00001 0.00000 2.18614 A29 1.91760 0.00000 0.00002 0.00002 0.00004 1.91764 A30 1.91604 0.00000 0.00001 -0.00001 0.00000 1.91605 A31 1.91769 0.00000 -0.00001 0.00001 -0.00001 1.91768 A32 1.91757 -0.00001 0.00001 -0.00003 -0.00002 1.91755 A33 1.87701 0.00000 -0.00001 0.00003 0.00002 1.87703 A34 1.91759 -0.00000 -0.00002 -0.00002 -0.00003 1.91755 D1 -1.56717 -0.00000 -0.00019 -0.00002 -0.00022 -1.56738 D2 1.56784 -0.00000 -0.00035 -0.00001 -0.00036 1.56748 D3 0.50864 0.00000 -0.00021 0.00001 -0.00019 0.50844 D4 -2.63954 0.00000 -0.00036 0.00002 -0.00034 -2.63988 D5 2.64013 0.00000 -0.00019 -0.00001 -0.00020 2.63993 D6 -0.50804 -0.00000 -0.00034 -0.00000 -0.00034 -0.50839 D7 3.14152 0.00000 0.00015 -0.00005 0.00009 -3.14157 D8 1.02629 -0.00000 0.00015 -0.00007 0.00008 1.02637 D9 -1.02637 -0.00000 0.00018 -0.00008 0.00009 -1.02628 D10 3.12893 -0.00000 -0.00019 -0.00001 -0.00021 3.12872 D11 -0.01625 -0.00001 -0.00021 -0.00005 -0.00026 -0.01651 D12 -0.00617 -0.00000 -0.00004 -0.00002 -0.00007 -0.00624 D13 3.13184 -0.00000 -0.00006 -0.00006 -0.00012 3.13172 D14 -3.12892 0.00000 0.00021 -0.00000 0.00021 -3.12871 D15 0.01624 0.00000 0.00024 0.00003 0.00028 0.01652 D16 0.00618 0.00000 0.00006 0.00001 0.00007 0.00625 D17 -3.13184 0.00000 0.00009 0.00004 0.00014 -3.13170 D18 0.00211 0.00000 -0.00001 0.00001 -0.00001 0.00210 D19 3.13910 -0.00000 -0.00003 -0.00000 -0.00003 3.13908 D20 -3.13589 0.00000 0.00000 0.00004 0.00004 -3.13584 D21 0.00110 0.00000 -0.00001 0.00003 0.00003 0.00113 D22 0.00203 0.00000 0.00006 0.00002 0.00008 0.00211 D23 3.13783 0.00000 0.00005 0.00004 0.00009 3.13792 D24 -3.13495 0.00000 0.00007 0.00003 0.00010 -3.13486 D25 0.00085 0.00000 0.00006 0.00004 0.00010 0.00096 D26 -0.00202 -0.00000 -0.00004 -0.00003 -0.00007 -0.00210 D27 3.13486 -0.00000 0.00001 -0.00002 -0.00001 3.13485 D28 -3.13783 -0.00000 -0.00003 -0.00005 -0.00008 -3.13791 D29 -0.00095 -0.00000 0.00001 -0.00003 -0.00002 -0.00097 D30 -0.00212 0.00000 -0.00002 0.00002 0.00000 -0.00212 D31 3.13589 -0.00000 -0.00005 -0.00002 -0.00007 3.13582 D32 -3.13901 -0.00000 -0.00007 0.00000 -0.00006 -3.13908 D33 -0.00100 -0.00000 -0.00010 -0.00003 -0.00013 -0.00113 D34 0.00027 -0.00001 -0.00010 -0.00007 -0.00017 0.00010 D35 -3.14131 -0.00001 -0.00012 -0.00006 -0.00018 -3.14149 D36 1.03134 0.00000 -0.00028 0.00003 -0.00025 1.03109 D37 -3.14118 -0.00000 -0.00025 -0.00000 -0.00025 -3.14143 D38 -1.03044 -0.00000 -0.00027 -0.00002 -0.00029 -1.03073 D39 -2.11024 0.00000 -0.00030 0.00003 -0.00026 -2.11050 D40 0.00043 0.00000 -0.00026 0.00000 -0.00026 0.00017 D41 2.11117 -0.00000 -0.00028 -0.00002 -0.00030 2.11087 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-6.425555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4601 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3962 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3962 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3925 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0834 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3913 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3444 -DE/DX = 0.0 ! ! R17 R(14,15) 1.2121 -DE/DX = 0.0 ! ! R18 R(14,16) 1.5036 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0914 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0869 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,13) 108.064 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.7801 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.7814 -DE/DX = 0.0 ! ! A4 A(13,1,20) 108.1846 -DE/DX = 0.0 ! ! A5 A(13,1,21) 108.1878 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.7161 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4839 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4812 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0339 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5523 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.6019 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8454 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0148 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8825 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1022 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8308 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0847 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0837 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0147 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1008 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.884 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5525 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5997 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8475 -DE/DX = 0.0 ! ! A25 A(1,13,14) 116.4048 -DE/DX = 0.0 ! ! A26 A(13,14,15) 123.2925 -DE/DX = 0.0 ! ! A27 A(13,14,16) 111.451 -DE/DX = 0.0 ! ! A28 A(15,14,16) 125.2565 -DE/DX = 0.0 ! ! A29 A(14,16,17) 109.8705 -DE/DX = 0.0 ! ! A30 A(14,16,18) 109.7811 -DE/DX = 0.0 ! ! A31 A(14,16,19) 109.8753 -DE/DX = 0.0 ! ! A32 A(17,16,18) 109.8687 -DE/DX = 0.0 ! ! A33 A(17,16,19) 107.5448 -DE/DX = 0.0 ! ! A34 A(18,16,19) 109.8697 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -89.792 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 89.8307 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 29.1428 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) -151.2345 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 151.2685 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -29.1087 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -180.004 -DE/DX = 0.0 ! ! D8 D(20,1,13,14) 58.802 -DE/DX = 0.0 ! ! D9 D(21,1,13,14) -58.8068 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.2745 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) -0.9309 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -0.3536 -DE/DX = 0.0 ! ! D13 D(7,2,3,12) 179.4409 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) -179.2741 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) 0.9306 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) 0.354 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) -179.4412 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.1209 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 179.8573 -DE/DX = 0.0 ! ! D20 D(12,3,4,5) -179.6731 -DE/DX = 0.0 ! ! D21 D(12,3,4,11) 0.0632 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 0.1162 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) 179.7846 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -179.6196 -DE/DX = 0.0 ! ! D25 D(11,4,5,10) 0.0488 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -0.1158 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) 179.6142 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -179.7842 -DE/DX = 0.0 ! ! D29 D(10,5,6,9) -0.0542 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) -0.1217 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 179.673 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) -179.8523 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) -0.0576 -DE/DX = 0.0 ! ! D34 D(1,13,14,15) 0.0153 -DE/DX = 0.0 ! ! D35 D(1,13,14,16) -179.9838 -DE/DX = 0.0 ! ! D36 D(13,14,16,17) 59.0914 -DE/DX = 0.0 ! ! D37 D(13,14,16,18) -179.9763 -DE/DX = 0.0 ! ! D38 D(13,14,16,19) -59.0398 -DE/DX = 0.0 ! ! D39 D(15,14,16,17) -120.9077 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) 0.0246 -DE/DX = 0.0 ! ! D41 D(15,14,16,19) 120.9612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228154 -0.138939 -0.013180 2 6 0 -0.136108 -0.083247 1.483415 3 6 0 1.065146 0.259642 2.106872 4 6 0 1.148122 0.326359 3.494188 5 6 0 0.028107 0.047568 4.273181 6 6 0 -1.172919 -0.300097 3.660170 7 6 0 -1.252623 -0.365938 2.272675 8 1 0 -2.187842 -0.642132 1.798306 9 1 0 -2.045416 -0.523983 4.262232 10 1 0 0.092364 0.095776 5.353681 11 1 0 2.086408 0.591299 3.966713 12 1 0 1.940464 0.472121 1.503047 13 8 0 -0.618954 1.183782 -0.492275 14 6 0 -0.751474 1.322625 -1.822893 15 8 0 -0.564143 0.418492 -2.608092 16 6 0 -1.154995 2.723188 -2.192121 17 1 0 -0.405963 3.431634 -1.834066 18 1 0 -1.254585 2.804864 -3.271333 19 1 0 -2.102196 2.975181 -1.712064 20 1 0 0.728109 -0.396448 -0.467776 21 1 0 -0.977890 -0.856357 -0.345759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500458 0.000000 3 C 2.515177 1.396167 0.000000 4 C 3.796349 2.420791 1.391395 0.000000 5 C 4.298063 2.797654 2.411082 1.392476 0.000000 6 C 3.796321 2.420797 2.781183 2.409820 1.392522 7 C 2.515195 1.396227 2.406428 2.781177 2.411074 8 H 2.715707 2.149679 3.389740 3.865572 3.392804 9 H 4.661529 3.400224 3.864613 3.392883 2.150880 10 H 5.381544 3.881134 3.393364 2.150699 1.083482 11 H 4.661544 3.400199 2.147552 1.083445 2.150853 12 H 2.715740 2.149645 1.084405 2.147951 3.392786 13 O 1.460085 2.396218 3.231996 4.444055 4.941583 14 C 2.384343 3.645110 4.457925 5.733442 6.276594 15 O 2.675291 4.144320 4.991062 6.338624 6.916665 16 C 3.714645 4.735376 5.429496 6.586597 7.096394 17 H 4.012011 4.840754 5.268462 6.359890 6.995626 18 H 4.509445 5.674488 6.386266 7.595279 8.134351 19 H 4.011980 4.840514 5.656013 6.684750 6.995160 20 H 1.089682 2.156876 2.678220 4.049200 4.812881 21 H 1.089680 2.156890 3.381545 4.545760 4.812869 6 7 8 9 10 6 C 0.000000 7 C 1.391340 0.000000 8 H 2.147927 1.084409 0.000000 9 H 1.083445 2.147518 2.470865 0.000000 10 H 2.150729 3.393341 4.287719 2.479004 0.000000 11 H 3.392900 3.864608 4.948995 4.289890 2.478999 12 H 3.865573 3.389761 4.286216 4.948996 4.287714 13 O 4.444274 3.232356 3.322970 5.249437 5.988734 14 C 5.733656 4.458259 4.363084 6.489452 7.329422 15 O 6.338618 4.991114 4.814318 7.091105 7.995309 16 C 6.587100 5.430161 5.321246 7.279811 8.086923 17 H 6.685856 5.657183 5.741497 7.449803 7.939772 18 H 7.595603 6.386706 6.201128 8.274130 9.140257 19 H 6.360181 5.269061 5.041328 6.923842 7.939258 20 H 4.545671 3.381465 3.701115 5.484677 5.876718 21 H 4.049064 2.678094 2.471212 4.741694 5.876701 11 12 13 14 15 11 H 0.000000 12 H 2.470860 0.000000 13 O 5.249056 3.322408 0.000000 14 C 6.489063 4.362541 1.344389 0.000000 15 O 7.091074 4.814291 2.250634 1.212059 0.000000 16 C 7.278934 5.320098 2.355119 1.503575 2.415318 17 H 6.923038 5.039917 2.626520 2.137153 3.114990 18 H 8.273537 6.200382 3.279496 2.132635 2.571259 19 H 7.448208 5.739805 2.626214 2.137212 3.115306 20 H 4.741868 2.471510 2.076609 2.642105 2.629638 21 H 5.484801 3.701314 2.076649 2.642187 2.629558 16 17 18 19 20 16 C 0.000000 17 H 1.091397 0.000000 18 H 1.086870 1.782901 0.000000 19 H 1.091396 1.760807 1.782911 0.000000 20 H 4.031324 4.219844 4.694615 4.574578 0.000000 21 H 4.031571 4.574825 4.694687 4.220372 1.771111 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578172 0.001736 -0.899810 2 6 0 -0.848106 0.000786 -0.433866 3 6 0 -1.519935 -1.202838 -0.212017 4 6 0 -2.837750 -1.205403 0.234457 5 6 0 -3.498626 -0.000952 0.461457 6 6 0 -2.838059 1.204414 0.238162 7 6 0 -1.520299 1.203587 -0.208308 8 1 0 -1.010210 2.143818 -0.386400 9 1 0 -3.350100 2.144112 0.407381 10 1 0 -4.525937 -0.001614 0.805791 11 1 0 -3.349482 -2.145772 0.400856 12 1 0 -1.009621 -2.142393 -0.392991 13 8 0 1.439590 -0.000415 0.279090 14 6 0 2.764558 -0.000000 0.051403 15 8 0 3.248677 0.002297 -1.059772 16 6 0 3.543489 -0.002744 1.337481 17 1 0 3.284649 -0.884626 1.926067 18 1 0 4.608839 -0.001920 1.122272 19 1 0 3.284114 0.876176 1.930247 20 1 0 0.810527 -0.882727 -1.492382 21 1 0 0.810426 0.888382 -1.489148 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0953146 0.4981408 0.4888630 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17720 -19.12260 -10.31241 -10.23667 -10.19157 Alpha occ. eigenvalues -- -10.18295 -10.18292 -10.18225 -10.18158 -10.18135 Alpha occ. eigenvalues -- -10.18024 -1.11661 -1.03019 -0.87226 -0.79721 Alpha occ. eigenvalues -- -0.75830 -0.75678 -0.69821 -0.61897 -0.60432 Alpha occ. eigenvalues -- -0.57853 -0.52958 -0.50416 -0.50400 -0.48689 Alpha occ. eigenvalues -- -0.46724 -0.46057 -0.43312 -0.42746 -0.42440 Alpha occ. eigenvalues -- -0.41226 -0.38580 -0.37975 -0.37466 -0.35334 Alpha occ. eigenvalues -- -0.35313 -0.32003 -0.29580 -0.26717 -0.26457 Alpha virt. eigenvalues -- -0.03108 -0.02541 -0.00519 0.00097 0.01319 Alpha virt. eigenvalues -- 0.02414 0.02430 0.03991 0.04577 0.04610 Alpha virt. eigenvalues -- 0.04946 0.06280 0.06605 0.06812 0.07521 Alpha virt. eigenvalues -- 0.08029 0.09032 0.09407 0.09883 0.10968 Alpha virt. eigenvalues -- 0.11500 0.11970 0.12557 0.12763 0.13886 Alpha virt. eigenvalues -- 0.13945 0.14237 0.14952 0.15633 0.16049 Alpha virt. eigenvalues -- 0.16974 0.17452 0.17746 0.18670 0.19259 Alpha virt. eigenvalues -- 0.19868 0.20105 0.20225 0.20691 0.20875 Alpha virt. eigenvalues -- 0.21343 0.21639 0.22895 0.23111 0.23669 Alpha virt. eigenvalues -- 0.23724 0.24429 0.24884 0.25317 0.26622 Alpha virt. eigenvalues -- 0.26633 0.28040 0.28604 0.29664 0.29957 Alpha virt. eigenvalues -- 0.31073 0.31449 0.31505 0.32134 0.32390 Alpha virt. eigenvalues -- 0.33765 0.34572 0.34820 0.36447 0.38905 Alpha virt. eigenvalues -- 0.39270 0.41200 0.43517 0.45180 0.46512 Alpha virt. eigenvalues -- 0.47440 0.49599 0.50043 0.51131 0.51464 Alpha virt. eigenvalues -- 0.51705 0.51998 0.52658 0.53884 0.54161 Alpha virt. eigenvalues -- 0.55154 0.55400 0.56774 0.57913 0.59083 Alpha virt. eigenvalues -- 0.59780 0.60471 0.61632 0.61956 0.63704 Alpha virt. eigenvalues -- 0.64040 0.64252 0.64858 0.65876 0.66204 Alpha virt. eigenvalues -- 0.67750 0.68728 0.69065 0.71037 0.71394 Alpha virt. eigenvalues -- 0.72011 0.73414 0.74618 0.75463 0.76048 Alpha virt. eigenvalues -- 0.77471 0.78650 0.78850 0.80632 0.80751 Alpha virt. eigenvalues -- 0.80892 0.81804 0.82238 0.83153 0.84156 Alpha virt. eigenvalues -- 0.85506 0.89001 0.89627 0.89667 0.91821 Alpha virt. eigenvalues -- 0.95389 0.96155 0.99204 1.00115 1.02503 Alpha virt. eigenvalues -- 1.03160 1.03361 1.08138 1.09257 1.09409 Alpha virt. eigenvalues -- 1.10089 1.11994 1.14733 1.16306 1.17711 Alpha virt. eigenvalues -- 1.19724 1.20243 1.21022 1.22393 1.22876 Alpha virt. eigenvalues -- 1.24759 1.27242 1.29251 1.30433 1.31025 Alpha virt. eigenvalues -- 1.32657 1.32763 1.34241 1.35104 1.35446 Alpha virt. eigenvalues -- 1.36847 1.37150 1.39073 1.44324 1.48110 Alpha virt. eigenvalues -- 1.48999 1.49531 1.50303 1.53517 1.53877 Alpha virt. eigenvalues -- 1.54870 1.55940 1.57223 1.60184 1.60265 Alpha virt. eigenvalues -- 1.63023 1.66656 1.68444 1.69102 1.69657 Alpha virt. eigenvalues -- 1.72552 1.75705 1.77748 1.81434 1.85034 Alpha virt. eigenvalues -- 1.86626 1.91578 1.92348 1.95386 1.96384 Alpha virt. eigenvalues -- 1.99317 2.00730 2.05460 2.08130 2.09928 Alpha virt. eigenvalues -- 2.16575 2.20936 2.21971 2.23496 2.23563 Alpha virt. eigenvalues -- 2.26951 2.29938 2.33053 2.33431 2.34374 Alpha virt. eigenvalues -- 2.36791 2.39216 2.39683 2.45688 2.49974 Alpha virt. eigenvalues -- 2.55014 2.55639 2.59409 2.62409 2.64854 Alpha virt. eigenvalues -- 2.66330 2.66499 2.66837 2.72148 2.73639 Alpha virt. eigenvalues -- 2.74034 2.75318 2.77120 2.79537 2.82636 Alpha virt. eigenvalues -- 2.83453 2.83534 2.85952 2.86671 2.89220 Alpha virt. eigenvalues -- 2.89367 2.96001 2.98100 3.03471 3.08698 Alpha virt. eigenvalues -- 3.09093 3.10269 3.14249 3.15270 3.15596 Alpha virt. eigenvalues -- 3.16767 3.20761 3.23755 3.24977 3.28007 Alpha virt. eigenvalues -- 3.29268 3.29418 3.29732 3.31795 3.32717 Alpha virt. eigenvalues -- 3.32844 3.33534 3.40932 3.41124 3.41581 Alpha virt. eigenvalues -- 3.43319 3.44915 3.45009 3.46949 3.48592 Alpha virt. eigenvalues -- 3.50132 3.54141 3.54284 3.55297 3.56518 Alpha virt. eigenvalues -- 3.59257 3.59579 3.61202 3.63637 3.64117 Alpha virt. eigenvalues -- 3.66458 3.69406 3.69579 3.71487 3.74393 Alpha virt. eigenvalues -- 3.74636 3.75676 3.77185 3.84641 3.86661 Alpha virt. eigenvalues -- 3.87127 3.92088 3.93201 3.93317 3.95028 Alpha virt. eigenvalues -- 3.96803 4.06523 4.08457 4.12242 4.20174 Alpha virt. eigenvalues -- 4.21923 4.27195 4.28503 4.39498 4.53031 Alpha virt. eigenvalues -- 4.58186 4.66961 4.81961 4.90385 5.03703 Alpha virt. eigenvalues -- 5.06478 5.29049 5.29104 5.38092 5.77288 Alpha virt. eigenvalues -- 6.06807 6.77092 6.87647 6.94689 7.01434 Alpha virt. eigenvalues -- 7.02004 7.11735 7.20838 7.24588 7.42963 Alpha virt. eigenvalues -- 7.49127 23.64463 23.93048 23.98291 23.99441 Alpha virt. eigenvalues -- 24.04584 24.08211 24.08485 24.12605 24.19854 Alpha virt. eigenvalues -- 49.99092 49.99473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.697837 -2.136509 0.504868 -0.372187 0.089346 -0.372436 2 C -2.136509 7.737093 -0.497611 0.507909 -0.451045 0.507898 3 C 0.504868 -0.497611 6.527911 -0.382579 0.260288 -0.465050 4 C -0.372187 0.507909 -0.382579 5.820519 0.173316 0.495646 5 C 0.089346 -0.451045 0.260288 0.173316 5.215794 0.173329 6 C -0.372436 0.507898 -0.465050 0.495646 0.173329 5.820609 7 C 0.504877 -0.498152 0.006225 -0.465090 0.260348 -0.382496 8 H -0.014833 -0.067304 0.024734 -0.007139 0.026697 -0.053295 9 H 0.001867 0.021963 -0.009512 0.025716 -0.077677 0.453661 10 H 0.000024 -0.005958 0.031620 -0.085058 0.455357 -0.085057 11 H 0.001866 0.021969 -0.073553 0.453676 -0.077679 0.025720 12 H -0.014828 -0.067300 0.429730 -0.053342 0.026698 -0.007144 13 O 0.069267 0.171420 -0.056334 -0.003056 -0.000069 -0.003039 14 C -0.149193 -0.022535 0.009429 0.007307 -0.000620 0.007328 15 O -0.058768 0.069224 -0.008529 -0.002112 -0.000182 -0.002113 16 C 0.025294 -0.074965 0.004215 -0.003200 0.001037 -0.003211 17 H -0.002719 -0.000403 0.001156 0.000628 -0.000023 0.000175 18 H -0.000648 0.002355 -0.000143 -0.000023 -0.000000 -0.000023 19 H -0.002705 -0.000417 -0.000272 0.000176 -0.000023 0.000627 20 H 0.426702 -0.048207 -0.040203 -0.003335 0.000232 0.002789 21 H 0.426661 -0.048265 0.039241 0.002801 0.000230 -0.003290 7 8 9 10 11 12 1 C 0.504877 -0.014833 0.001867 0.000024 0.001866 -0.014828 2 C -0.498152 -0.067304 0.021963 -0.005958 0.021969 -0.067300 3 C 0.006225 0.024734 -0.009512 0.031620 -0.073553 0.429730 4 C -0.465090 -0.007139 0.025716 -0.085058 0.453676 -0.053342 5 C 0.260348 0.026697 -0.077677 0.455357 -0.077679 0.026698 6 C -0.382496 -0.053295 0.453661 -0.085057 0.025720 -0.007144 7 C 6.528249 0.429709 -0.073534 0.031622 -0.009514 0.024754 8 H 0.429709 0.554363 -0.005580 -0.000362 0.000088 -0.000353 9 H -0.073534 -0.005580 0.560305 -0.005105 -0.000353 0.000088 10 H 0.031622 -0.000362 -0.005105 0.561080 -0.005106 -0.000362 11 H -0.009514 0.000088 -0.000353 -0.005106 0.560303 -0.005578 12 H 0.024754 -0.000353 0.000088 -0.000362 -0.005578 0.554359 13 O -0.056087 0.000872 0.000051 -0.000008 0.000051 0.000874 14 C 0.009475 -0.000226 0.000009 -0.000020 0.000009 -0.000225 15 O -0.008542 0.000034 0.000000 0.000000 0.000000 0.000034 16 C 0.004217 -0.000254 0.000007 -0.000003 0.000007 -0.000255 17 H -0.000273 0.000001 -0.000000 0.000000 -0.000000 0.000002 18 H -0.000143 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.001155 0.000002 -0.000000 0.000000 -0.000000 0.000001 20 H 0.039251 0.000101 0.000017 -0.000003 -0.000043 0.003882 21 H -0.040186 0.003886 -0.000043 -0.000003 0.000017 0.000101 13 14 15 16 17 18 1 C 0.069267 -0.149193 -0.058768 0.025294 -0.002719 -0.000648 2 C 0.171420 -0.022535 0.069224 -0.074965 -0.000403 0.002355 3 C -0.056334 0.009429 -0.008529 0.004215 0.001156 -0.000143 4 C -0.003056 0.007307 -0.002112 -0.003200 0.000628 -0.000023 5 C -0.000069 -0.000620 -0.000182 0.001037 -0.000023 -0.000000 6 C -0.003039 0.007328 -0.002113 -0.003211 0.000175 -0.000023 7 C -0.056087 0.009475 -0.008542 0.004217 -0.000273 -0.000143 8 H 0.000872 -0.000226 0.000034 -0.000254 0.000001 -0.000000 9 H 0.000051 0.000009 0.000000 0.000007 -0.000000 -0.000000 10 H -0.000008 -0.000020 0.000000 -0.000003 0.000000 0.000000 11 H 0.000051 0.000009 0.000000 0.000007 -0.000000 -0.000000 12 H 0.000874 -0.000225 0.000034 -0.000255 0.000002 -0.000000 13 O 8.202165 0.246542 -0.068202 -0.106349 0.001210 0.006490 14 C 0.246542 4.775915 0.376708 0.114087 -0.018369 -0.078392 15 O -0.068202 0.376708 8.218795 0.006127 0.000412 0.000706 16 C -0.106349 0.114087 0.006127 5.366097 0.388354 0.452612 17 H 0.001210 -0.018369 0.000412 0.388354 0.520999 -0.023676 18 H 0.006490 -0.078392 0.000706 0.452612 -0.023676 0.514188 19 H 0.001210 -0.018397 0.000417 0.388392 -0.024262 -0.023681 20 H -0.041813 0.000903 0.000540 -0.002106 0.000095 0.000033 21 H -0.041785 0.000922 0.000531 -0.002116 -0.000008 0.000033 19 20 21 1 C -0.002705 0.426702 0.426661 2 C -0.000417 -0.048207 -0.048265 3 C -0.000272 -0.040203 0.039241 4 C 0.000176 -0.003335 0.002801 5 C -0.000023 0.000232 0.000230 6 C 0.000627 0.002789 -0.003290 7 C 0.001155 0.039251 -0.040186 8 H 0.000002 0.000101 0.003886 9 H -0.000000 0.000017 -0.000043 10 H 0.000000 -0.000003 -0.000003 11 H -0.000000 -0.000043 0.000017 12 H 0.000001 0.003882 0.000101 13 O 0.001210 -0.041813 -0.041785 14 C -0.018397 0.000903 0.000922 15 O 0.000417 0.000540 0.000531 16 C 0.388392 -0.002106 -0.002116 17 H -0.024262 0.000095 -0.000008 18 H -0.023681 0.000033 0.000033 19 H 0.521004 -0.000008 0.000095 20 H -0.000008 0.534193 -0.030595 21 H 0.000095 -0.030595 0.534212 Mulliken charges: 1 1 C -0.623783 2 C 0.878838 3 C -0.305629 4 C -0.110574 5 C -0.075356 6 C -0.110628 7 C -0.305865 8 H 0.108859 9 H 0.108119 10 H 0.107342 11 H 0.108120 12 H 0.108862 13 O -0.323411 14 C 0.739343 15 O -0.525082 16 C -0.557989 17 H 0.156702 18 H 0.150312 19 H 0.156686 20 H 0.157574 21 H 0.157561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.308648 2 C 0.878838 3 C -0.196767 4 C -0.002454 5 C 0.031986 6 C -0.002509 7 C -0.197006 13 O -0.323411 14 C 0.739343 15 O -0.525082 16 C -0.094290 Electronic spatial extent (au): = 2339.0510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1002 Y= -0.0047 Z= 1.9703 Tot= 2.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2808 YY= -58.4799 ZZ= -68.4670 XY= -0.0193 XZ= 8.1426 YZ= 0.0160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2049 YY= 5.5960 ZZ= -4.3911 XY= -0.0193 XZ= 8.1426 YZ= 0.0160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.1482 YYY= 0.0003 ZZZ= 2.5711 XYY= -0.4525 XXY= -0.1022 XXZ= 52.4605 XZZ= 10.3617 YZZ= -0.0067 YYZ= -0.3988 XYZ= -0.0112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2482.5635 YYYY= -305.9703 ZZZZ= -281.3403 XXXY= -0.2046 XXXZ= 84.1479 YYYX= 0.0163 YYYZ= 0.0419 ZZZX= 17.0571 ZZZY= 0.0129 XXYY= -447.6582 XXZZ= -507.2336 YYZZ= -103.1271 XXYZ= 0.1155 YYXZ= -4.3785 ZZXY= -0.0457 N-N= 5.639637989959D+02 E-N=-2.293138821003D+03 KE= 4.975626328666D+02 B after Tr= 0.083385 0.033677 -0.005851 Rot= 0.999988 -0.001530 0.004057 0.002084 Ang= -0.55 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 O,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 O,14,B14,13,A13,1,D12,0 C,14,B15,13,A14,1,D13,0 H,16,B16,14,A15,13,D14,0 H,16,B17,14,A16,13,D15,0 H,16,B18,14,A17,13,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.50045751 B2=1.39616729 B3=1.39139541 B4=1.39247552 B5=1.39252194 B6=1.39622748 B7=1.08440913 B8=1.08344533 B9=1.08348203 B10=1.08344508 B11=1.08440518 B12=1.46008506 B13=1.34438881 B14=1.21205876 B15=1.50357475 B16=1.09139712 B17=1.08687005 B18=1.09139607 B19=1.08968153 B20=1.0896797 A1=120.4838678 A2=120.55234559 A3=120.0147544 A4=119.83077879 A5=119.03389684 A6=119.59971428 A7=119.88399266 A8=120.08473134 A9=120.10218937 A10=119.84541266 A11=108.06396444 A12=116.4047797 A13=123.29248648 A14=111.4510483 A15=109.87053931 A16=109.78109361 A17=109.87533609 A18=111.7801219 A19=111.78136163 D1=179.27451478 D2=0.12091398 D3=0.1162221 D4=-0.35360859 D5=-179.44122345 D6=-179.85230555 D7=179.78457854 D8=-179.61956471 D9=-179.67312523 D10=-89.79197298 D11=179.99595152 D12=0.01530934 D13=-179.98376789 D14=59.09139707 D15=-179.97631218 D16=-59.03977959 D17=29.14282301 D18=151.26854558 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H10O2\ESSELMAN\15-Feb -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitril e)\\C9H10O2 benzyl acetate (acetonitrile)\\0,1\C,-0.2281535991,-0.1389 386624,-0.0131802921\C,-0.1361082863,-0.0832472341,1.4834154643\C,1.06 51458494,0.2596422761,2.1068722645\C,1.148121969,0.3263591084,3.494188 0259\C,0.0281067788,0.0475677546,4.2731805916\C,-1.172919394,-0.300097 1807,3.6601695174\C,-1.2526232526,-0.3659381206,2.2726754699\H,-2.1878 417023,-0.6421319074,1.7983057779\H,-2.0454157975,-0.5239827642,4.2622 318522\H,0.0923638852,0.0957759766,5.3536806193\H,2.0864078632,0.59129 94703,3.9667125431\H,1.9404643945,0.4721206388,1.5030469705\O,-0.61895 43518,1.183782445,-0.4922753135\C,-0.7514735332,1.322625083,-1.8228927 11\O,-0.5641434584,0.4184919467,-2.6080915122\C,-1.1549949018,2.723188 4118,-2.1921214859\H,-0.4059629815,3.4316341155,-1.834066277\H,-1.2545 854561,2.8048641302,-3.2713329134\H,-2.1021960084,2.9751814041,-1.7120 642107\H,0.7281087786,-0.3964477837,-0.4677758927\H,-0.9778897915,-0.8 56356994,-0.3457587482\\Version=ES64L-G16RevC.01\State=1-A\HF=-499.604 0845\RMSD=4.414e-09\RMSF=9.566e-06\Dipole=-0.062311,0.5016384,1.013977 5\Quadrupole=4.0568915,0.3760722,-4.4329637,0.620183,0.9011343,-5.6313 516\PG=C01 [X(C9H10O2)]\\@ The archive entry for this job was punched. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 2 hours 50 minutes 27.0 seconds. Elapsed time: 0 days 2 hours 50 minutes 58.1 seconds. File lengths (MBytes): RWF= 174 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 20:09:59 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" ------------------------------------- C9H10O2 benzyl acetate (acetonitrile) ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2281535991,-0.1389386624,-0.0131802921 C,0,-0.1361082863,-0.0832472341,1.4834154643 C,0,1.0651458494,0.2596422761,2.1068722645 C,0,1.148121969,0.3263591084,3.4941880259 C,0,0.0281067788,0.0475677546,4.2731805916 C,0,-1.172919394,-0.3000971807,3.6601695174 C,0,-1.2526232526,-0.3659381206,2.2726754699 H,0,-2.1878417023,-0.6421319074,1.7983057779 H,0,-2.0454157975,-0.5239827642,4.2622318522 H,0,0.0923638852,0.0957759766,5.3536806193 H,0,2.0864078632,0.5912994703,3.9667125431 H,0,1.9404643945,0.4721206388,1.5030469705 O,0,-0.6189543518,1.183782445,-0.4922753135 C,0,-0.7514735332,1.322625083,-1.822892711 O,0,-0.5641434584,0.4184919467,-2.6080915122 C,0,-1.1549949018,2.7231884118,-2.1921214859 H,0,-0.4059629815,3.4316341155,-1.834066277 H,0,-1.2545854561,2.8048641302,-3.2713329134 H,0,-2.1021960084,2.9751814041,-1.7120642107 H,0,0.7281087786,-0.3964477837,-0.4677758927 H,0,-0.9778897915,-0.856356994,-0.3457587482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4601 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3962 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3962 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3925 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0834 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3925 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3913 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3444 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.2121 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.5036 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0914 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0869 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 108.064 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 111.7801 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.7814 calculate D2E/DX2 analytically ! ! A4 A(13,1,20) 108.1846 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 108.1878 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.7161 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4839 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4812 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.0339 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5523 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.6019 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.8454 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0148 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8825 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1022 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8308 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0847 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0837 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0147 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1008 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.884 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5525 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5997 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8475 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 116.4048 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 123.2925 calculate D2E/DX2 analytically ! ! A27 A(13,14,16) 111.451 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 125.2565 calculate D2E/DX2 analytically ! ! A29 A(14,16,17) 109.8705 calculate D2E/DX2 analytically ! ! A30 A(14,16,18) 109.7811 calculate D2E/DX2 analytically ! ! A31 A(14,16,19) 109.8753 calculate D2E/DX2 analytically ! ! A32 A(17,16,18) 109.8687 calculate D2E/DX2 analytically ! ! A33 A(17,16,19) 107.5448 calculate D2E/DX2 analytically ! ! A34 A(18,16,19) 109.8697 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -89.792 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 89.8307 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 29.1428 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) -151.2345 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 151.2685 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) -29.1087 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 179.996 calculate D2E/DX2 analytically ! ! D8 D(20,1,13,14) 58.802 calculate D2E/DX2 analytically ! ! D9 D(21,1,13,14) -58.8068 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.2745 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) -0.9309 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -0.3536 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,12) 179.4409 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,6) -179.2741 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,8) 0.9306 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,6) 0.354 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,8) -179.4412 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,5) 0.1209 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 179.8573 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,5) -179.6731 calculate D2E/DX2 analytically ! ! D21 D(12,3,4,11) 0.0632 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 0.1162 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,10) 179.7846 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -179.6196 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,10) 0.0488 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -0.1158 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,9) 179.6142 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) -179.7842 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,9) -0.0542 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,2) -0.1217 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 179.673 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,2) -179.8523 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,8) -0.0576 calculate D2E/DX2 analytically ! ! D34 D(1,13,14,15) 0.0153 calculate D2E/DX2 analytically ! ! D35 D(1,13,14,16) -179.9838 calculate D2E/DX2 analytically ! ! D36 D(13,14,16,17) 59.0914 calculate D2E/DX2 analytically ! ! D37 D(13,14,16,18) -179.9763 calculate D2E/DX2 analytically ! ! D38 D(13,14,16,19) -59.0398 calculate D2E/DX2 analytically ! ! D39 D(15,14,16,17) -120.9077 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,18) 0.0246 calculate D2E/DX2 analytically ! ! D41 D(15,14,16,19) 120.9612 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228154 -0.138939 -0.013180 2 6 0 -0.136108 -0.083247 1.483415 3 6 0 1.065146 0.259642 2.106872 4 6 0 1.148122 0.326359 3.494188 5 6 0 0.028107 0.047568 4.273181 6 6 0 -1.172919 -0.300097 3.660170 7 6 0 -1.252623 -0.365938 2.272675 8 1 0 -2.187842 -0.642132 1.798306 9 1 0 -2.045416 -0.523983 4.262232 10 1 0 0.092364 0.095776 5.353681 11 1 0 2.086408 0.591299 3.966713 12 1 0 1.940464 0.472121 1.503047 13 8 0 -0.618954 1.183782 -0.492275 14 6 0 -0.751474 1.322625 -1.822893 15 8 0 -0.564143 0.418492 -2.608092 16 6 0 -1.154995 2.723188 -2.192121 17 1 0 -0.405963 3.431634 -1.834066 18 1 0 -1.254585 2.804864 -3.271333 19 1 0 -2.102196 2.975181 -1.712064 20 1 0 0.728109 -0.396448 -0.467776 21 1 0 -0.977890 -0.856357 -0.345759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500458 0.000000 3 C 2.515177 1.396167 0.000000 4 C 3.796349 2.420791 1.391395 0.000000 5 C 4.298063 2.797654 2.411082 1.392476 0.000000 6 C 3.796321 2.420797 2.781183 2.409820 1.392522 7 C 2.515195 1.396227 2.406428 2.781177 2.411074 8 H 2.715707 2.149679 3.389740 3.865572 3.392804 9 H 4.661529 3.400224 3.864613 3.392883 2.150880 10 H 5.381544 3.881134 3.393364 2.150699 1.083482 11 H 4.661544 3.400199 2.147552 1.083445 2.150853 12 H 2.715740 2.149645 1.084405 2.147951 3.392786 13 O 1.460085 2.396218 3.231996 4.444055 4.941583 14 C 2.384343 3.645110 4.457925 5.733442 6.276594 15 O 2.675291 4.144320 4.991062 6.338624 6.916665 16 C 3.714645 4.735376 5.429496 6.586597 7.096394 17 H 4.012011 4.840754 5.268462 6.359890 6.995626 18 H 4.509445 5.674488 6.386266 7.595279 8.134351 19 H 4.011980 4.840514 5.656013 6.684750 6.995160 20 H 1.089682 2.156876 2.678220 4.049200 4.812881 21 H 1.089680 2.156890 3.381545 4.545760 4.812869 6 7 8 9 10 6 C 0.000000 7 C 1.391340 0.000000 8 H 2.147927 1.084409 0.000000 9 H 1.083445 2.147518 2.470865 0.000000 10 H 2.150729 3.393341 4.287719 2.479004 0.000000 11 H 3.392900 3.864608 4.948995 4.289890 2.478999 12 H 3.865573 3.389761 4.286216 4.948996 4.287714 13 O 4.444274 3.232356 3.322970 5.249437 5.988734 14 C 5.733656 4.458259 4.363084 6.489452 7.329422 15 O 6.338618 4.991114 4.814318 7.091105 7.995309 16 C 6.587100 5.430161 5.321246 7.279811 8.086923 17 H 6.685856 5.657183 5.741497 7.449803 7.939772 18 H 7.595603 6.386706 6.201128 8.274130 9.140257 19 H 6.360181 5.269061 5.041328 6.923842 7.939258 20 H 4.545671 3.381465 3.701115 5.484677 5.876718 21 H 4.049064 2.678094 2.471212 4.741694 5.876701 11 12 13 14 15 11 H 0.000000 12 H 2.470860 0.000000 13 O 5.249056 3.322408 0.000000 14 C 6.489063 4.362541 1.344389 0.000000 15 O 7.091074 4.814291 2.250634 1.212059 0.000000 16 C 7.278934 5.320098 2.355119 1.503575 2.415318 17 H 6.923038 5.039917 2.626520 2.137153 3.114990 18 H 8.273537 6.200382 3.279496 2.132635 2.571259 19 H 7.448208 5.739805 2.626214 2.137212 3.115306 20 H 4.741868 2.471510 2.076609 2.642105 2.629638 21 H 5.484801 3.701314 2.076649 2.642187 2.629558 16 17 18 19 20 16 C 0.000000 17 H 1.091397 0.000000 18 H 1.086870 1.782901 0.000000 19 H 1.091396 1.760807 1.782911 0.000000 20 H 4.031324 4.219844 4.694615 4.574578 0.000000 21 H 4.031571 4.574825 4.694687 4.220372 1.771111 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578172 0.001736 -0.899810 2 6 0 -0.848106 0.000786 -0.433866 3 6 0 -1.519935 -1.202838 -0.212017 4 6 0 -2.837750 -1.205403 0.234457 5 6 0 -3.498626 -0.000952 0.461457 6 6 0 -2.838059 1.204414 0.238162 7 6 0 -1.520299 1.203587 -0.208308 8 1 0 -1.010210 2.143818 -0.386400 9 1 0 -3.350100 2.144112 0.407381 10 1 0 -4.525937 -0.001614 0.805791 11 1 0 -3.349482 -2.145772 0.400856 12 1 0 -1.009621 -2.142393 -0.392991 13 8 0 1.439590 -0.000415 0.279090 14 6 0 2.764558 -0.000000 0.051403 15 8 0 3.248677 0.002297 -1.059772 16 6 0 3.543489 -0.002744 1.337481 17 1 0 3.284649 -0.884626 1.926067 18 1 0 4.608839 -0.001920 1.122272 19 1 0 3.284114 0.876176 1.930247 20 1 0 0.810527 -0.882727 -1.492382 21 1 0 0.810426 0.888382 -1.489148 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0953146 0.4981408 0.4888630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 379 symmetry adapted cartesian basis functions of A symmetry. There are 357 symmetry adapted basis functions of A symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.9637989959 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 2.24D-06 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225152/Gau-2191251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1526 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1063 955. Error on total polarization charges = 0.01570 SCF Done: E(RB3LYP) = -499.604084464 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 357 NBasis= 357 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 357 NOA= 40 NOB= 40 NVA= 317 NVB= 317 **** Warning!!: The largest alpha MO coefficient is 0.17666368D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.92D-14 1.52D-09 XBig12= 1.34D+02 6.74D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.92D-14 1.52D-09 XBig12= 2.25D+01 1.30D+00. 63 vectors produced by pass 2 Test12= 1.92D-14 1.52D-09 XBig12= 2.11D-01 8.05D-02. 63 vectors produced by pass 3 Test12= 1.92D-14 1.52D-09 XBig12= 1.09D-03 3.51D-03. 63 vectors produced by pass 4 Test12= 1.92D-14 1.52D-09 XBig12= 2.84D-06 1.56D-04. 55 vectors produced by pass 5 Test12= 1.92D-14 1.52D-09 XBig12= 4.20D-09 7.76D-06. 19 vectors produced by pass 6 Test12= 1.92D-14 1.52D-09 XBig12= 5.57D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 1.92D-14 1.52D-09 XBig12= 6.02D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 392 with 66 vectors. Isotropic polarizability for W= 0.000000 148.38 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. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17720 -19.12260 -10.31241 -10.23667 -10.19157 Alpha occ. eigenvalues -- -10.18295 -10.18292 -10.18225 -10.18158 -10.18135 Alpha occ. eigenvalues -- -10.18024 -1.11661 -1.03019 -0.87226 -0.79721 Alpha occ. eigenvalues -- -0.75830 -0.75678 -0.69821 -0.61897 -0.60432 Alpha occ. eigenvalues -- -0.57853 -0.52958 -0.50416 -0.50400 -0.48689 Alpha occ. eigenvalues -- -0.46724 -0.46057 -0.43312 -0.42746 -0.42440 Alpha occ. eigenvalues -- -0.41226 -0.38580 -0.37975 -0.37466 -0.35334 Alpha occ. eigenvalues -- -0.35313 -0.32003 -0.29580 -0.26717 -0.26457 Alpha virt. eigenvalues -- -0.03108 -0.02541 -0.00519 0.00097 0.01319 Alpha virt. eigenvalues -- 0.02414 0.02430 0.03991 0.04577 0.04610 Alpha virt. eigenvalues -- 0.04946 0.06280 0.06605 0.06812 0.07521 Alpha virt. eigenvalues -- 0.08029 0.09032 0.09407 0.09883 0.10968 Alpha virt. eigenvalues -- 0.11500 0.11970 0.12557 0.12763 0.13886 Alpha virt. eigenvalues -- 0.13945 0.14237 0.14952 0.15633 0.16049 Alpha virt. eigenvalues -- 0.16974 0.17452 0.17746 0.18670 0.19259 Alpha virt. eigenvalues -- 0.19868 0.20105 0.20225 0.20691 0.20875 Alpha virt. eigenvalues -- 0.21343 0.21639 0.22895 0.23111 0.23669 Alpha virt. eigenvalues -- 0.23724 0.24429 0.24884 0.25317 0.26622 Alpha virt. eigenvalues -- 0.26633 0.28040 0.28604 0.29664 0.29957 Alpha virt. eigenvalues -- 0.31073 0.31449 0.31505 0.32134 0.32390 Alpha virt. eigenvalues -- 0.33765 0.34572 0.34820 0.36447 0.38905 Alpha virt. eigenvalues -- 0.39270 0.41200 0.43517 0.45180 0.46512 Alpha virt. eigenvalues -- 0.47440 0.49599 0.50043 0.51131 0.51464 Alpha virt. eigenvalues -- 0.51705 0.51998 0.52658 0.53883 0.54161 Alpha virt. eigenvalues -- 0.55154 0.55400 0.56774 0.57913 0.59083 Alpha virt. eigenvalues -- 0.59780 0.60471 0.61632 0.61956 0.63704 Alpha virt. eigenvalues -- 0.64040 0.64252 0.64858 0.65876 0.66204 Alpha virt. eigenvalues -- 0.67750 0.68728 0.69065 0.71037 0.71394 Alpha virt. eigenvalues -- 0.72011 0.73414 0.74618 0.75463 0.76048 Alpha virt. eigenvalues -- 0.77471 0.78650 0.78850 0.80632 0.80751 Alpha virt. eigenvalues -- 0.80892 0.81804 0.82238 0.83153 0.84156 Alpha virt. eigenvalues -- 0.85506 0.89001 0.89627 0.89667 0.91821 Alpha virt. eigenvalues -- 0.95389 0.96155 0.99204 1.00115 1.02503 Alpha virt. eigenvalues -- 1.03160 1.03361 1.08138 1.09257 1.09409 Alpha virt. eigenvalues -- 1.10089 1.11994 1.14733 1.16306 1.17711 Alpha virt. eigenvalues -- 1.19724 1.20243 1.21022 1.22393 1.22876 Alpha virt. eigenvalues -- 1.24759 1.27242 1.29251 1.30433 1.31025 Alpha virt. eigenvalues -- 1.32657 1.32763 1.34241 1.35104 1.35446 Alpha virt. eigenvalues -- 1.36847 1.37150 1.39073 1.44324 1.48110 Alpha virt. eigenvalues -- 1.48999 1.49531 1.50303 1.53517 1.53877 Alpha virt. eigenvalues -- 1.54870 1.55940 1.57223 1.60184 1.60265 Alpha virt. eigenvalues -- 1.63023 1.66656 1.68444 1.69102 1.69657 Alpha virt. eigenvalues -- 1.72552 1.75705 1.77748 1.81434 1.85034 Alpha virt. eigenvalues -- 1.86626 1.91578 1.92348 1.95386 1.96384 Alpha virt. eigenvalues -- 1.99317 2.00730 2.05460 2.08130 2.09928 Alpha virt. eigenvalues -- 2.16575 2.20936 2.21971 2.23496 2.23563 Alpha virt. eigenvalues -- 2.26951 2.29938 2.33053 2.33431 2.34374 Alpha virt. eigenvalues -- 2.36791 2.39216 2.39683 2.45688 2.49974 Alpha virt. eigenvalues -- 2.55014 2.55639 2.59409 2.62409 2.64854 Alpha virt. eigenvalues -- 2.66330 2.66499 2.66837 2.72148 2.73639 Alpha virt. eigenvalues -- 2.74034 2.75318 2.77120 2.79537 2.82636 Alpha virt. eigenvalues -- 2.83453 2.83534 2.85952 2.86671 2.89220 Alpha virt. eigenvalues -- 2.89367 2.96001 2.98100 3.03471 3.08698 Alpha virt. eigenvalues -- 3.09093 3.10269 3.14249 3.15270 3.15596 Alpha virt. eigenvalues -- 3.16767 3.20761 3.23755 3.24977 3.28007 Alpha virt. eigenvalues -- 3.29268 3.29418 3.29732 3.31795 3.32717 Alpha virt. eigenvalues -- 3.32844 3.33534 3.40932 3.41124 3.41581 Alpha virt. eigenvalues -- 3.43319 3.44915 3.45009 3.46949 3.48592 Alpha virt. eigenvalues -- 3.50132 3.54141 3.54284 3.55297 3.56518 Alpha virt. eigenvalues -- 3.59257 3.59579 3.61202 3.63637 3.64117 Alpha virt. eigenvalues -- 3.66458 3.69406 3.69579 3.71487 3.74393 Alpha virt. eigenvalues -- 3.74636 3.75676 3.77185 3.84641 3.86661 Alpha virt. eigenvalues -- 3.87127 3.92088 3.93201 3.93317 3.95028 Alpha virt. eigenvalues -- 3.96803 4.06523 4.08457 4.12242 4.20174 Alpha virt. eigenvalues -- 4.21923 4.27195 4.28503 4.39498 4.53031 Alpha virt. eigenvalues -- 4.58186 4.66961 4.81961 4.90385 5.03703 Alpha virt. eigenvalues -- 5.06478 5.29049 5.29104 5.38092 5.77288 Alpha virt. eigenvalues -- 6.06807 6.77092 6.87647 6.94689 7.01434 Alpha virt. eigenvalues -- 7.02004 7.11735 7.20838 7.24588 7.42963 Alpha virt. eigenvalues -- 7.49127 23.64463 23.93048 23.98291 23.99441 Alpha virt. eigenvalues -- 24.04584 24.08211 24.08485 24.12605 24.19854 Alpha virt. eigenvalues -- 49.99092 49.99473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.697836 -2.136509 0.504868 -0.372187 0.089346 -0.372436 2 C -2.136509 7.737093 -0.497611 0.507909 -0.451045 0.507898 3 C 0.504868 -0.497611 6.527911 -0.382579 0.260288 -0.465050 4 C -0.372187 0.507909 -0.382579 5.820519 0.173316 0.495646 5 C 0.089346 -0.451045 0.260288 0.173316 5.215794 0.173329 6 C -0.372436 0.507898 -0.465050 0.495646 0.173329 5.820610 7 C 0.504877 -0.498152 0.006225 -0.465090 0.260349 -0.382496 8 H -0.014833 -0.067304 0.024734 -0.007139 0.026697 -0.053296 9 H 0.001867 0.021963 -0.009512 0.025716 -0.077677 0.453661 10 H 0.000024 -0.005958 0.031620 -0.085058 0.455357 -0.085057 11 H 0.001866 0.021969 -0.073553 0.453676 -0.077679 0.025720 12 H -0.014828 -0.067300 0.429730 -0.053342 0.026698 -0.007144 13 O 0.069267 0.171420 -0.056334 -0.003056 -0.000069 -0.003039 14 C -0.149193 -0.022535 0.009429 0.007307 -0.000620 0.007328 15 O -0.058768 0.069224 -0.008529 -0.002112 -0.000182 -0.002113 16 C 0.025294 -0.074965 0.004215 -0.003200 0.001037 -0.003211 17 H -0.002719 -0.000403 0.001156 0.000628 -0.000023 0.000175 18 H -0.000648 0.002355 -0.000143 -0.000023 -0.000000 -0.000023 19 H -0.002705 -0.000417 -0.000272 0.000176 -0.000023 0.000627 20 H 0.426702 -0.048207 -0.040203 -0.003335 0.000232 0.002789 21 H 0.426661 -0.048265 0.039241 0.002801 0.000230 -0.003290 7 8 9 10 11 12 1 C 0.504877 -0.014833 0.001867 0.000024 0.001866 -0.014828 2 C -0.498152 -0.067304 0.021963 -0.005958 0.021969 -0.067300 3 C 0.006225 0.024734 -0.009512 0.031620 -0.073553 0.429730 4 C -0.465090 -0.007139 0.025716 -0.085058 0.453676 -0.053342 5 C 0.260349 0.026697 -0.077677 0.455357 -0.077679 0.026698 6 C -0.382496 -0.053296 0.453661 -0.085057 0.025720 -0.007144 7 C 6.528249 0.429709 -0.073534 0.031622 -0.009514 0.024754 8 H 0.429709 0.554363 -0.005580 -0.000362 0.000088 -0.000353 9 H -0.073534 -0.005580 0.560305 -0.005105 -0.000353 0.000088 10 H 0.031622 -0.000362 -0.005105 0.561080 -0.005106 -0.000362 11 H -0.009514 0.000088 -0.000353 -0.005106 0.560303 -0.005578 12 H 0.024754 -0.000353 0.000088 -0.000362 -0.005578 0.554359 13 O -0.056087 0.000872 0.000051 -0.000008 0.000051 0.000874 14 C 0.009475 -0.000226 0.000009 -0.000020 0.000009 -0.000225 15 O -0.008542 0.000034 0.000000 0.000000 0.000000 0.000034 16 C 0.004217 -0.000254 0.000007 -0.000003 0.000007 -0.000255 17 H -0.000273 0.000001 -0.000000 0.000000 -0.000000 0.000002 18 H -0.000143 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.001155 0.000002 -0.000000 0.000000 -0.000000 0.000001 20 H 0.039251 0.000101 0.000017 -0.000003 -0.000043 0.003882 21 H -0.040186 0.003886 -0.000043 -0.000003 0.000017 0.000101 13 14 15 16 17 18 1 C 0.069267 -0.149193 -0.058768 0.025294 -0.002719 -0.000648 2 C 0.171420 -0.022535 0.069224 -0.074965 -0.000403 0.002355 3 C -0.056334 0.009429 -0.008529 0.004215 0.001156 -0.000143 4 C -0.003056 0.007307 -0.002112 -0.003200 0.000628 -0.000023 5 C -0.000069 -0.000620 -0.000182 0.001037 -0.000023 -0.000000 6 C -0.003039 0.007328 -0.002113 -0.003211 0.000175 -0.000023 7 C -0.056087 0.009475 -0.008542 0.004217 -0.000273 -0.000143 8 H 0.000872 -0.000226 0.000034 -0.000254 0.000001 -0.000000 9 H 0.000051 0.000009 0.000000 0.000007 -0.000000 -0.000000 10 H -0.000008 -0.000020 0.000000 -0.000003 0.000000 0.000000 11 H 0.000051 0.000009 0.000000 0.000007 -0.000000 -0.000000 12 H 0.000874 -0.000225 0.000034 -0.000255 0.000002 -0.000000 13 O 8.202165 0.246542 -0.068202 -0.106349 0.001210 0.006490 14 C 0.246542 4.775915 0.376708 0.114087 -0.018369 -0.078392 15 O -0.068202 0.376708 8.218795 0.006127 0.000412 0.000706 16 C -0.106349 0.114087 0.006127 5.366097 0.388354 0.452612 17 H 0.001210 -0.018369 0.000412 0.388354 0.520999 -0.023676 18 H 0.006490 -0.078392 0.000706 0.452612 -0.023676 0.514188 19 H 0.001210 -0.018397 0.000417 0.388392 -0.024263 -0.023681 20 H -0.041813 0.000903 0.000540 -0.002106 0.000095 0.000033 21 H -0.041785 0.000922 0.000531 -0.002116 -0.000008 0.000033 19 20 21 1 C -0.002705 0.426702 0.426661 2 C -0.000417 -0.048207 -0.048265 3 C -0.000272 -0.040203 0.039241 4 C 0.000176 -0.003335 0.002801 5 C -0.000023 0.000232 0.000230 6 C 0.000627 0.002789 -0.003290 7 C 0.001155 0.039251 -0.040186 8 H 0.000002 0.000101 0.003886 9 H -0.000000 0.000017 -0.000043 10 H 0.000000 -0.000003 -0.000003 11 H -0.000000 -0.000043 0.000017 12 H 0.000001 0.003882 0.000101 13 O 0.001210 -0.041813 -0.041785 14 C -0.018397 0.000903 0.000922 15 O 0.000417 0.000540 0.000531 16 C 0.388392 -0.002106 -0.002116 17 H -0.024263 0.000095 -0.000008 18 H -0.023681 0.000033 0.000033 19 H 0.521004 -0.000008 0.000095 20 H -0.000008 0.534193 -0.030595 21 H 0.000095 -0.030595 0.534212 Mulliken charges: 1 1 C -0.623783 2 C 0.878839 3 C -0.305630 4 C -0.110574 5 C -0.075356 6 C -0.110629 7 C -0.305865 8 H 0.108859 9 H 0.108119 10 H 0.107342 11 H 0.108120 12 H 0.108862 13 O -0.323411 14 C 0.739343 15 O -0.525082 16 C -0.557989 17 H 0.156702 18 H 0.150312 19 H 0.156686 20 H 0.157574 21 H 0.157561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.308648 2 C 0.878839 3 C -0.196767 4 C -0.002454 5 C 0.031986 6 C -0.002509 7 C -0.197006 13 O -0.323411 14 C 0.739343 15 O -0.525082 16 C -0.094290 APT charges: 1 1 C 0.777874 2 C -0.043171 3 C -0.046656 4 C -0.054122 5 C -0.031861 6 C -0.054103 7 C -0.046677 8 H 0.046912 9 H 0.042219 10 H 0.044909 11 H 0.042210 12 H 0.046914 13 O -1.212071 14 C 1.599856 15 O -1.003705 16 C -0.122578 17 H 0.036886 18 H 0.017889 19 H 0.036860 20 H -0.038792 21 H -0.038793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.700289 2 C -0.043171 3 C 0.000257 4 C -0.011912 5 C 0.013048 6 C -0.011884 7 C 0.000235 13 O -1.212071 14 C 1.599856 15 O -1.003705 16 C -0.030943 Electronic spatial extent (au): = 2339.0510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1002 Y= -0.0047 Z= 1.9703 Tot= 2.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2808 YY= -58.4798 ZZ= -68.4670 XY= -0.0193 XZ= 8.1426 YZ= 0.0160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2049 YY= 5.5960 ZZ= -4.3911 XY= -0.0193 XZ= 8.1426 YZ= 0.0160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.1482 YYY= 0.0003 ZZZ= 2.5711 XYY= -0.4525 XXY= -0.1022 XXZ= 52.4605 XZZ= 10.3617 YZZ= -0.0067 YYZ= -0.3988 XYZ= -0.0112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2482.5635 YYYY= -305.9703 ZZZZ= -281.3403 XXXY= -0.2046 XXXZ= 84.1479 YYYX= 0.0163 YYYZ= 0.0419 ZZZX= 17.0571 ZZZY= 0.0129 XXYY= -447.6581 XXZZ= -507.2336 YYZZ= -103.1271 XXYZ= 0.1155 YYXZ= -4.3785 ZZXY= -0.0457 N-N= 5.639637989959D+02 E-N=-2.293138821910D+03 KE= 4.975626333700D+02 Exact polarizability: 182.408 0.025 146.060 -16.581 0.034 116.660 Approx polarizability: 194.584 0.040 175.659 -24.996 0.051 134.757 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7049 -5.0873 -0.0005 0.0008 0.0011 4.4405 Low frequencies --- 26.0604 34.5740 46.0867 Diagonal vibrational polarizability: 37.1212408 123.8701272 14.3522559 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 -- 25.9028 34.5654 46.0860 Red. masses -- 2.9244 1.9309 1.9827 Frc consts -- 0.0012 0.0014 0.0025 IR Inten -- 1.0208 2.9370 0.5685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.00 -0.00 -0.12 -0.00 0.00 -0.04 0.00 2 6 0.00 -0.07 -0.00 -0.00 -0.06 -0.00 0.00 -0.02 0.00 3 6 -0.09 -0.04 -0.13 -0.05 -0.03 0.01 -0.01 -0.01 0.04 4 6 -0.09 0.02 -0.13 -0.05 0.03 0.01 -0.01 0.02 0.04 5 6 -0.00 0.04 0.00 0.00 0.06 0.00 -0.00 0.03 -0.00 6 6 0.09 0.02 0.13 0.05 0.03 -0.01 0.01 0.02 -0.04 7 6 0.09 -0.04 0.13 0.05 -0.03 -0.02 0.01 -0.01 -0.04 8 1 0.16 -0.06 0.22 0.09 -0.05 -0.03 0.02 -0.02 -0.06 9 1 0.16 0.04 0.23 0.09 0.06 -0.03 0.02 0.03 -0.07 10 1 -0.00 0.08 0.00 0.00 0.11 0.00 -0.00 0.05 -0.00 11 1 -0.16 0.04 -0.23 -0.09 0.06 0.03 -0.02 0.03 0.07 12 1 -0.16 -0.06 -0.22 -0.09 -0.05 0.03 -0.02 -0.02 0.06 13 8 0.00 -0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.15 -0.00 14 6 -0.00 0.03 0.00 -0.00 0.04 0.00 0.00 -0.00 -0.00 15 8 -0.00 -0.06 -0.00 0.00 0.16 0.00 -0.00 0.19 0.00 16 6 0.00 0.21 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 17 1 -0.11 0.39 0.21 0.36 -0.29 -0.28 -0.40 0.27 0.27 18 1 0.00 0.03 -0.00 -0.00 0.48 0.00 0.00 -0.54 -0.00 19 1 0.11 0.39 -0.21 -0.36 -0.29 0.28 0.40 0.27 -0.27 20 1 -0.01 -0.18 0.09 -0.02 -0.16 0.04 -0.03 -0.01 -0.06 21 1 0.01 -0.18 -0.09 0.02 -0.16 -0.04 0.03 -0.01 0.06 4 5 6 A A A Frequencies -- 80.0281 161.2710 209.5245 Red. masses -- 4.3749 3.5141 5.9057 Frc consts -- 0.0165 0.0538 0.1528 IR Inten -- 0.7366 7.1136 11.6848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.18 0.00 -0.10 -0.00 -0.06 0.00 -0.09 2 6 0.00 -0.00 0.18 0.00 -0.09 -0.00 -0.02 -0.00 0.14 3 6 -0.03 0.00 0.10 -0.04 -0.06 0.01 -0.04 0.01 0.16 4 6 -0.09 0.00 -0.10 -0.05 -0.00 0.01 -0.09 0.01 0.03 5 6 -0.13 0.00 -0.21 -0.00 0.02 -0.00 -0.14 0.00 -0.10 6 6 -0.09 -0.00 -0.10 0.05 -0.00 -0.01 -0.09 -0.01 0.03 7 6 -0.03 -0.00 0.10 0.04 -0.06 -0.01 -0.04 -0.01 0.16 8 1 -0.01 -0.00 0.16 0.08 -0.09 -0.03 -0.04 0.00 0.21 9 1 -0.12 0.00 -0.18 0.09 0.02 -0.01 -0.10 -0.00 -0.02 10 1 -0.19 0.00 -0.39 -0.00 0.07 -0.00 -0.20 0.00 -0.27 11 1 -0.12 0.00 -0.18 -0.09 0.02 0.01 -0.10 0.00 -0.02 12 1 -0.01 -0.00 0.16 -0.08 -0.09 0.03 -0.04 -0.00 0.21 13 8 0.09 -0.00 0.12 0.00 0.32 0.00 0.11 0.00 -0.23 14 6 0.07 0.00 -0.02 0.00 0.10 0.00 0.13 0.00 -0.10 15 8 -0.06 0.00 -0.08 0.00 0.07 0.00 0.35 0.00 -0.01 16 6 0.23 0.00 -0.12 -0.00 -0.19 -0.00 -0.15 -0.00 0.07 17 1 0.31 -0.00 -0.09 -0.28 -0.15 -0.06 -0.30 0.00 0.01 18 1 0.20 0.00 -0.27 0.00 -0.51 -0.00 -0.09 -0.00 0.34 19 1 0.31 -0.00 -0.09 0.27 -0.15 0.06 -0.30 -0.00 0.01 20 1 -0.02 0.00 0.17 0.08 -0.26 0.27 -0.17 -0.00 -0.13 21 1 -0.02 -0.00 0.17 -0.08 -0.26 -0.27 -0.17 0.00 -0.13 7 8 9 A A A Frequencies -- 264.7948 339.8338 415.7106 Red. masses -- 4.8860 2.1923 2.8330 Frc consts -- 0.2018 0.1492 0.2885 IR Inten -- 2.6642 2.0848 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.20 0.00 -0.00 0.00 -0.00 2 6 -0.09 0.00 -0.09 0.00 -0.14 -0.00 -0.00 -0.00 -0.00 3 6 -0.17 0.01 -0.17 -0.05 -0.12 0.02 -0.07 -0.00 -0.19 4 6 -0.12 0.01 0.00 -0.07 0.01 0.02 0.06 -0.00 0.19 5 6 -0.07 -0.00 0.21 0.00 0.06 0.00 -0.00 0.00 -0.00 6 6 -0.12 -0.01 0.00 0.07 0.01 -0.02 -0.06 0.00 -0.19 7 6 -0.17 -0.01 -0.17 0.05 -0.12 -0.02 0.07 -0.00 0.19 8 1 -0.23 0.00 -0.25 0.13 -0.17 -0.05 0.15 -0.00 0.44 9 1 -0.10 -0.00 0.02 0.15 0.06 -0.05 -0.14 0.00 -0.43 10 1 0.01 -0.00 0.46 -0.00 0.13 0.00 -0.00 0.00 -0.00 11 1 -0.10 0.00 0.02 -0.15 0.06 0.05 0.14 -0.00 0.43 12 1 -0.23 -0.00 -0.25 -0.13 -0.17 0.05 -0.15 -0.00 -0.44 13 8 0.10 0.00 0.03 0.00 0.02 0.00 -0.00 0.01 -0.00 14 6 0.13 -0.00 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 8 0.20 -0.00 0.07 -0.00 -0.01 -0.00 0.00 -0.00 0.00 16 6 0.21 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 17 1 0.27 -0.00 0.04 0.02 0.01 0.00 -0.00 -0.00 -0.00 18 1 0.19 0.00 -0.09 -0.00 0.03 0.00 0.00 -0.01 -0.00 19 1 0.27 0.00 0.04 -0.02 0.01 -0.00 0.01 -0.00 0.01 20 1 0.02 0.00 0.04 0.21 0.47 -0.32 -0.01 -0.00 -0.00 21 1 0.02 -0.00 0.04 -0.20 0.47 0.32 0.01 -0.00 0.00 10 11 12 A A A Frequencies -- 416.3584 518.1041 584.5174 Red. masses -- 3.2263 3.5802 4.7206 Frc consts -- 0.3295 0.5662 0.9503 IR Inten -- 0.8297 26.3912 16.2905 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.19 -0.17 0.00 0.01 -0.17 -0.00 0.21 2 6 0.04 -0.00 0.13 -0.02 -0.00 0.26 -0.21 0.00 -0.12 3 6 -0.01 -0.00 -0.07 0.03 -0.06 0.00 -0.02 -0.10 -0.06 4 6 -0.01 -0.00 -0.07 0.02 -0.05 -0.11 0.07 -0.10 0.08 5 6 0.06 -0.00 0.12 0.18 -0.00 0.10 0.13 0.00 -0.19 6 6 -0.01 0.00 -0.07 0.02 0.05 -0.11 0.07 0.10 0.08 7 6 -0.01 0.00 -0.07 0.03 0.06 0.00 -0.02 0.10 -0.06 8 1 -0.05 -0.00 -0.18 0.04 0.00 -0.25 0.18 0.03 0.11 9 1 -0.05 0.00 -0.17 -0.13 0.01 -0.34 0.05 0.03 0.41 10 1 0.11 -0.00 0.26 0.20 -0.00 0.16 0.13 0.00 -0.18 11 1 -0.05 0.00 -0.17 -0.13 -0.01 -0.34 0.05 -0.03 0.41 12 1 -0.05 0.00 -0.19 0.04 -0.00 -0.25 0.18 -0.03 0.11 13 8 0.11 -0.00 0.07 -0.09 0.00 -0.08 -0.02 -0.00 0.13 14 6 0.07 0.00 -0.10 -0.09 -0.00 0.02 0.00 0.00 -0.07 15 8 -0.04 0.00 -0.16 0.08 -0.00 0.10 0.17 -0.00 -0.01 16 6 -0.18 -0.00 0.03 0.03 0.00 -0.07 -0.06 0.00 -0.11 17 1 -0.42 0.01 -0.06 0.18 -0.01 -0.01 -0.11 0.00 -0.12 18 1 -0.10 -0.00 0.43 -0.03 0.00 -0.32 -0.05 0.00 -0.05 19 1 -0.42 -0.01 -0.06 0.18 0.01 -0.01 -0.11 -0.00 -0.12 20 1 0.02 0.01 0.16 -0.27 -0.01 -0.02 -0.12 0.01 0.22 21 1 0.02 -0.01 0.16 -0.27 0.01 -0.02 -0.12 -0.01 0.22 13 14 15 A A A Frequencies -- 614.1440 636.3905 642.8141 Red. masses -- 2.6290 6.3483 4.8029 Frc consts -- 0.5842 1.5148 1.1693 IR Inten -- 8.1882 0.1454 1.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.00 0.05 0.00 -0.16 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.14 0.00 -0.13 -0.00 0.03 3 6 0.00 0.01 0.00 -0.23 0.20 0.08 -0.02 -0.09 -0.02 4 6 0.00 0.00 -0.00 -0.25 -0.24 0.08 0.01 -0.09 0.02 5 6 -0.00 -0.00 0.00 -0.00 -0.14 -0.00 0.13 0.00 -0.07 6 6 -0.00 0.00 0.00 0.25 -0.24 -0.08 0.01 0.09 0.02 7 6 -0.00 0.01 -0.00 0.23 0.20 -0.08 -0.02 0.09 -0.02 8 1 -0.00 0.01 -0.00 0.10 0.28 -0.03 0.07 0.03 -0.07 9 1 -0.00 -0.00 0.00 0.11 -0.32 -0.04 -0.09 0.03 0.08 10 1 -0.00 -0.00 0.00 -0.00 0.29 0.00 0.11 0.00 -0.11 11 1 0.00 -0.00 -0.00 -0.11 -0.32 0.04 -0.09 -0.03 0.08 12 1 0.00 0.01 0.00 -0.10 0.28 0.03 0.07 -0.03 -0.07 13 8 -0.00 -0.11 -0.00 -0.00 0.01 0.00 0.10 0.00 -0.10 14 6 -0.00 0.33 0.00 -0.00 -0.00 -0.00 0.14 0.00 0.03 15 8 0.00 -0.12 -0.00 0.00 0.00 0.00 -0.18 0.00 -0.11 16 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.17 -0.00 0.31 17 1 -0.33 -0.20 -0.47 0.00 0.00 0.00 0.08 -0.00 0.27 18 1 0.00 -0.33 -0.00 -0.00 0.00 -0.00 0.22 -0.00 0.51 19 1 0.33 -0.20 0.47 -0.00 0.00 -0.00 0.08 -0.00 0.27 20 1 -0.02 0.04 -0.09 -0.00 0.09 -0.06 -0.23 -0.00 -0.11 21 1 0.02 0.04 0.09 0.00 0.09 0.06 -0.23 0.00 -0.11 16 17 18 A A A Frequencies -- 710.2214 766.8148 828.4955 Red. masses -- 1.7029 1.9861 4.5278 Frc consts -- 0.5061 0.6881 1.8311 IR Inten -- 74.8562 70.1728 6.7073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 -0.00 0.03 0.29 0.00 -0.08 2 6 -0.04 0.00 -0.09 0.08 -0.00 0.17 0.03 -0.00 0.08 3 6 0.02 -0.01 0.07 -0.02 0.03 -0.10 -0.07 -0.15 0.01 4 6 -0.05 -0.01 -0.13 0.02 0.04 0.01 -0.11 -0.19 0.04 5 6 0.03 -0.00 0.06 -0.07 0.00 -0.11 0.11 0.00 -0.07 6 6 -0.05 0.01 -0.13 0.02 -0.04 0.01 -0.11 0.19 0.04 7 6 0.02 0.01 0.07 -0.02 -0.03 -0.10 -0.07 0.15 0.01 8 1 0.17 0.01 0.48 0.02 -0.02 0.07 -0.03 0.13 -0.05 9 1 0.04 0.00 0.18 0.24 -0.01 0.52 -0.29 0.07 0.22 10 1 0.20 -0.00 0.56 0.12 -0.00 0.45 0.16 -0.00 0.09 11 1 0.04 -0.01 0.18 0.24 0.01 0.52 -0.29 -0.07 0.22 12 1 0.17 -0.01 0.48 0.02 0.02 0.07 -0.03 -0.13 -0.05 13 8 -0.00 -0.00 0.00 0.00 0.00 -0.07 0.08 0.00 -0.06 14 6 0.01 0.00 -0.00 -0.02 -0.00 0.02 -0.03 -0.00 0.07 15 8 0.00 0.00 -0.01 -0.02 -0.00 0.02 -0.05 -0.00 0.08 16 6 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.08 0.00 -0.10 17 1 -0.00 0.00 0.01 0.05 -0.00 0.03 -0.03 -0.00 -0.09 18 1 0.01 -0.00 0.03 -0.02 0.00 -0.08 -0.11 0.00 -0.23 19 1 -0.00 -0.00 0.01 0.05 0.00 0.03 -0.03 0.01 -0.09 20 1 0.01 0.00 -0.00 -0.10 -0.00 -0.01 0.35 0.01 -0.08 21 1 0.01 -0.00 -0.00 -0.10 0.00 -0.01 0.35 -0.01 -0.08 19 20 21 A A A Frequencies -- 858.1985 912.3358 956.1513 Red. masses -- 1.2474 2.1184 2.1874 Frc consts -- 0.5413 1.0389 1.1783 IR Inten -- 0.0322 24.9126 6.9256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.05 0.00 -0.17 0.07 -0.00 0.18 2 6 -0.00 0.00 0.00 0.02 -0.00 0.02 -0.04 0.00 -0.11 3 6 0.02 -0.00 0.07 0.02 -0.01 0.07 0.03 0.00 0.09 4 6 0.02 -0.00 0.07 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.09 -0.02 0.00 -0.07 6 6 -0.02 -0.00 -0.07 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 7 6 -0.02 -0.00 -0.07 0.02 0.01 0.07 0.03 -0.00 0.09 8 1 0.16 0.00 0.48 -0.16 0.01 -0.44 -0.15 -0.00 -0.45 9 1 0.16 0.00 0.46 0.03 0.01 0.14 -0.00 -0.00 -0.01 10 1 -0.00 0.00 -0.00 0.17 -0.00 0.50 0.14 -0.00 0.42 11 1 -0.16 0.00 -0.46 0.03 -0.01 0.14 -0.00 0.00 -0.01 12 1 -0.16 0.00 -0.48 -0.16 -0.01 -0.44 -0.15 0.01 -0.45 13 8 -0.00 -0.00 0.00 -0.05 -0.00 0.17 -0.03 0.00 -0.12 14 6 0.00 -0.00 -0.00 0.03 0.00 -0.02 -0.05 0.00 -0.04 15 8 0.00 0.00 -0.00 0.04 0.00 -0.03 0.01 0.00 -0.03 16 6 0.00 -0.00 0.00 0.04 0.00 -0.03 -0.02 -0.00 0.09 17 1 0.00 -0.00 0.00 -0.15 0.02 -0.07 0.23 -0.03 0.15 18 1 0.00 0.00 0.00 0.09 -0.00 0.25 -0.08 0.00 -0.23 19 1 -0.00 -0.00 -0.00 -0.15 -0.02 -0.07 0.23 0.03 0.15 20 1 -0.01 -0.00 0.01 0.05 -0.02 -0.09 0.05 0.02 0.12 21 1 0.01 -0.00 -0.01 0.05 0.02 -0.09 0.05 -0.02 0.12 22 23 24 A A A Frequencies -- 968.4912 979.1461 988.2610 Red. masses -- 5.5838 1.6217 1.3837 Frc consts -- 3.0858 0.9160 0.7962 IR Inten -- 100.1159 3.7708 0.0355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.00 -0.01 0.00 0.19 0.00 0.00 0.01 0.00 2 6 -0.11 0.00 -0.10 -0.00 0.05 -0.00 -0.00 0.00 -0.00 3 6 0.02 0.04 0.07 0.01 -0.07 -0.00 -0.03 -0.00 -0.09 4 6 0.04 0.07 -0.02 -0.03 -0.03 0.00 0.03 -0.00 0.09 5 6 -0.01 0.00 -0.04 0.00 0.04 -0.00 -0.00 0.00 0.00 6 6 0.04 -0.07 -0.02 0.03 -0.03 -0.00 -0.03 -0.00 -0.09 7 6 0.02 -0.04 0.07 -0.01 -0.07 0.00 0.03 -0.00 0.09 8 1 -0.10 -0.05 -0.29 -0.01 -0.07 0.02 -0.16 -0.00 -0.45 9 1 0.08 -0.04 -0.05 0.11 0.02 -0.07 0.17 0.00 0.47 10 1 0.10 -0.00 0.25 0.00 0.16 0.00 -0.00 0.01 0.00 11 1 0.08 0.04 -0.05 -0.11 0.02 0.07 -0.17 0.01 -0.47 12 1 -0.10 0.05 -0.29 0.01 -0.07 -0.02 0.16 -0.01 0.45 13 8 0.36 0.00 -0.06 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 14 6 0.06 -0.00 0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 -0.15 -0.00 0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.11 0.00 -0.19 -0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.21 0.00 -0.24 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 18 1 -0.12 0.00 -0.19 -0.00 -0.02 -0.00 0.00 -0.00 0.00 19 1 -0.21 -0.00 -0.24 0.02 -0.01 0.04 0.00 -0.00 0.00 20 1 -0.24 -0.00 -0.01 -0.41 -0.23 0.46 -0.02 -0.01 0.02 21 1 -0.24 0.01 -0.01 0.41 -0.23 -0.46 0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 1009.6163 1019.9824 1035.0642 Red. masses -- 1.3072 6.1239 2.1021 Frc consts -- 0.7851 3.7537 1.3269 IR Inten -- 0.8275 5.7904 192.4227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.05 -0.00 -0.00 0.05 -0.00 0.11 2 6 0.00 -0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 3 6 -0.01 0.00 -0.03 -0.19 0.32 0.07 0.02 -0.01 0.01 4 6 0.03 -0.00 0.08 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 5 6 -0.03 0.00 -0.10 0.39 0.00 -0.13 -0.03 -0.00 0.01 6 6 0.03 0.00 0.08 -0.02 0.01 0.00 -0.00 0.01 -0.00 7 6 -0.01 -0.00 -0.03 -0.19 -0.32 0.07 0.02 0.01 0.01 8 1 0.08 -0.00 0.23 -0.22 -0.32 0.06 0.02 -0.01 -0.08 9 1 -0.16 -0.00 -0.47 -0.07 -0.04 0.05 0.03 0.03 0.02 10 1 0.19 -0.00 0.56 0.40 0.00 -0.16 -0.03 0.00 -0.00 11 1 -0.16 0.00 -0.47 -0.07 0.04 0.05 0.03 -0.03 0.02 12 1 0.08 0.00 0.23 -0.22 0.32 0.06 0.02 0.01 -0.08 13 8 -0.01 0.00 0.00 -0.04 0.00 -0.01 -0.12 0.00 -0.11 14 6 0.00 -0.00 0.00 0.01 0.00 -0.00 0.06 -0.00 0.04 15 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 0.07 16 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.14 0.00 -0.10 17 1 -0.02 0.00 -0.01 -0.05 0.01 -0.02 -0.41 0.08 -0.21 18 1 0.02 -0.00 0.04 0.04 -0.00 0.10 0.27 -0.00 0.62 19 1 -0.02 -0.00 -0.01 -0.05 -0.01 -0.02 -0.41 -0.08 -0.21 20 1 -0.00 0.00 -0.01 0.03 -0.00 -0.01 -0.05 0.02 0.02 21 1 -0.00 -0.00 -0.01 0.03 0.00 -0.01 -0.05 -0.02 0.02 28 29 30 A A A Frequencies -- 1048.2848 1068.2600 1107.9396 Red. masses -- 2.2273 1.8098 1.5369 Frc consts -- 1.4421 1.2168 1.1115 IR Inten -- 1.9718 14.1940 7.0850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.00 2 6 0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.04 0.00 3 6 0.03 0.10 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.03 4 6 -0.02 -0.19 0.01 -0.00 -0.00 0.00 -0.05 -0.05 0.02 5 6 -0.10 -0.00 0.03 -0.00 0.00 0.00 0.00 0.08 0.00 6 6 -0.02 0.19 0.01 0.00 -0.00 -0.00 0.05 -0.05 -0.02 7 6 0.03 -0.10 -0.01 -0.00 -0.00 0.00 -0.10 -0.03 0.03 8 1 0.31 -0.27 -0.11 -0.02 0.00 0.00 -0.44 0.17 0.15 9 1 0.29 0.39 -0.10 0.01 0.00 -0.00 0.24 0.05 -0.08 10 1 -0.11 -0.00 0.05 -0.00 0.02 0.00 -0.00 0.53 0.00 11 1 0.29 -0.39 -0.11 -0.01 0.00 0.00 -0.24 0.05 0.08 12 1 0.31 0.27 -0.11 0.02 0.00 -0.00 0.44 0.17 -0.15 13 8 0.02 0.00 0.01 -0.00 -0.03 -0.00 -0.00 0.01 0.00 14 6 -0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.01 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 0.00 16 6 -0.01 -0.00 0.00 0.00 -0.17 -0.00 -0.00 0.00 0.00 17 1 0.03 -0.01 0.01 0.24 0.15 0.56 -0.01 -0.00 -0.01 18 1 -0.03 0.00 -0.06 -0.00 0.38 0.00 -0.00 -0.01 -0.00 19 1 0.03 0.01 0.01 -0.24 0.16 -0.56 0.01 -0.00 0.01 20 1 -0.05 -0.00 0.00 -0.03 -0.01 0.01 0.07 0.05 -0.14 21 1 -0.05 0.00 0.00 0.03 -0.01 -0.01 -0.07 0.05 0.14 31 32 33 A A A Frequencies -- 1179.2068 1200.5011 1236.0855 Red. masses -- 1.1302 1.1473 2.8022 Frc consts -- 0.9259 0.9742 2.5225 IR Inten -- 0.0156 1.1382 41.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.12 0.00 0.06 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.31 -0.00 -0.13 3 6 -0.01 -0.01 0.00 0.05 0.03 -0.02 0.05 0.01 -0.01 4 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 -0.08 -0.07 0.03 5 6 -0.00 0.07 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.01 6 6 -0.04 -0.03 0.01 -0.04 -0.02 0.01 -0.08 0.07 0.03 7 6 0.01 -0.01 -0.00 0.05 -0.03 -0.02 0.05 -0.01 -0.01 8 1 0.13 -0.08 -0.04 0.41 -0.25 -0.14 -0.32 0.23 0.10 9 1 -0.40 -0.24 0.14 -0.41 -0.24 0.14 -0.28 -0.04 0.09 10 1 -0.00 0.68 0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 11 1 0.40 -0.24 -0.14 -0.41 0.24 0.14 -0.28 0.04 0.09 12 1 -0.13 -0.08 0.04 0.41 0.25 -0.14 -0.32 -0.23 0.10 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.04 0.00 -0.01 15 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 16 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.02 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.00 0.06 19 1 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.02 0.01 20 1 -0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.40 -0.04 0.03 21 1 0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.40 0.04 0.02 34 35 36 A A A Frequencies -- 1243.4193 1246.1165 1332.1216 Red. masses -- 1.1827 3.4756 4.2991 Frc consts -- 1.0774 3.1798 4.4948 IR Inten -- 2.5879 689.2303 1.4513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.00 0.04 0.00 0.02 -0.00 -0.02 -0.00 2 6 -0.00 -0.07 0.00 0.02 -0.00 -0.01 0.00 0.24 0.00 3 6 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.18 -0.10 0.06 4 6 -0.02 0.02 0.01 0.00 -0.01 -0.00 0.18 -0.12 -0.06 5 6 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.22 0.00 6 6 0.02 0.01 -0.01 0.00 0.01 -0.00 -0.18 -0.12 0.06 7 6 -0.02 0.03 0.01 0.00 0.01 0.00 0.18 -0.10 -0.06 8 1 -0.09 0.08 0.03 -0.06 0.05 0.02 -0.16 0.10 0.05 9 1 -0.07 -0.04 0.02 0.01 0.01 -0.00 0.23 0.14 -0.08 10 1 -0.00 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.28 -0.00 11 1 0.07 -0.04 -0.02 0.01 -0.01 -0.00 -0.23 0.13 0.08 12 1 0.09 0.08 -0.03 -0.06 -0.05 0.02 0.16 0.10 -0.05 13 8 0.00 -0.05 -0.00 -0.16 -0.00 0.01 0.00 -0.02 -0.00 14 6 -0.00 0.00 -0.00 0.39 -0.00 0.11 0.00 0.00 -0.00 15 8 0.00 -0.00 0.00 -0.04 0.00 -0.03 -0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.13 -0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 0.13 -0.17 -0.16 0.00 -0.00 -0.00 18 1 0.00 -0.00 0.00 -0.24 0.00 -0.57 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 0.13 0.17 -0.16 -0.00 -0.00 0.00 20 1 0.55 -0.06 0.40 -0.31 0.02 -0.17 0.42 0.02 0.11 21 1 -0.55 -0.05 -0.40 -0.32 -0.02 -0.17 -0.42 0.02 -0.11 37 38 39 A A A Frequencies -- 1367.6113 1389.8371 1407.3981 Red. masses -- 1.2933 1.2643 1.5097 Frc consts -- 1.4252 1.4389 1.7618 IR Inten -- 0.1855 36.5257 30.2239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 0.09 -0.00 0.00 -0.13 0.00 -0.00 2 6 0.00 0.10 0.00 -0.03 0.00 -0.01 0.04 -0.00 0.01 3 6 0.06 0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 4 6 0.02 -0.03 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 5 6 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.02 -0.03 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 7 6 -0.06 0.02 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 8 1 0.43 -0.28 -0.14 0.03 -0.02 -0.02 -0.05 0.03 0.03 9 1 0.29 0.16 -0.10 0.03 0.01 -0.01 -0.04 -0.01 0.01 10 1 -0.00 0.30 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.29 0.16 0.10 0.03 -0.01 -0.01 -0.04 0.01 0.01 12 1 -0.43 -0.28 0.14 0.03 0.02 -0.02 -0.05 -0.03 0.03 13 8 -0.00 -0.01 -0.00 0.01 -0.00 0.03 -0.03 0.00 -0.04 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.09 -0.00 0.04 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 16 6 0.00 0.00 0.00 -0.05 0.00 -0.10 -0.07 0.00 -0.09 17 1 0.00 -0.00 -0.00 0.24 0.22 0.37 0.23 0.15 0.27 18 1 -0.00 -0.00 -0.00 0.05 -0.00 0.38 0.02 -0.00 0.29 19 1 -0.00 -0.00 0.00 0.24 -0.22 0.37 0.23 -0.15 0.27 20 1 0.19 0.01 0.03 -0.37 -0.01 -0.17 0.49 0.03 0.20 21 1 -0.19 0.01 -0.03 -0.38 0.01 -0.17 0.49 -0.03 0.20 40 41 42 A A A Frequencies -- 1459.9312 1466.2506 1487.6000 Red. masses -- 1.0572 1.0439 2.1409 Frc consts -- 1.3277 1.3223 2.7914 IR Inten -- 31.4813 12.4479 8.6770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.16 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.05 0.03 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.13 0.01 -0.04 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.13 0.01 0.04 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 -0.03 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 0.20 0.04 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.28 0.28 -0.10 10 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.64 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.28 0.28 0.10 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.20 -0.04 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.02 0.00 -0.02 0.00 -0.03 -0.00 0.00 0.00 0.00 15 8 -0.01 -0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.05 -0.00 0.01 -0.00 -0.05 -0.00 -0.00 -0.00 -0.00 17 1 0.37 -0.35 -0.34 -0.48 0.05 -0.08 0.00 -0.00 0.00 18 1 0.06 -0.00 0.48 -0.00 0.72 0.00 -0.00 -0.00 -0.00 19 1 0.37 0.35 -0.34 0.48 0.05 0.08 -0.00 -0.00 -0.00 20 1 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.16 -0.02 0.01 21 1 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.16 -0.02 -0.01 43 44 45 A A A Frequencies -- 1499.3846 1532.9097 1621.3550 Red. masses -- 1.0964 2.2164 5.3525 Frc consts -- 1.4522 3.0685 8.2901 IR Inten -- 8.0272 7.1597 0.6202 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.07 -0.04 -0.00 0.01 0.00 0.03 0.00 2 6 -0.02 0.00 0.00 0.13 0.00 -0.04 -0.00 -0.30 -0.00 3 6 0.00 0.00 0.00 -0.06 -0.10 0.02 0.09 0.19 -0.03 4 6 0.01 -0.00 -0.00 -0.12 0.11 0.04 0.06 -0.20 -0.02 5 6 -0.00 0.00 0.00 0.10 0.00 -0.03 -0.00 0.35 0.00 6 6 0.01 0.00 -0.00 -0.12 -0.11 0.04 -0.06 -0.20 0.02 7 6 0.00 -0.00 0.00 -0.06 0.10 0.02 -0.09 0.19 0.03 8 1 0.00 -0.00 0.00 0.39 -0.16 -0.13 0.29 -0.04 -0.10 9 1 -0.01 -0.01 0.00 0.42 0.21 -0.14 0.23 -0.04 -0.08 10 1 -0.00 -0.00 0.00 0.12 -0.00 -0.04 -0.00 -0.49 -0.00 11 1 -0.01 0.01 0.00 0.42 -0.21 -0.14 -0.23 -0.04 0.08 12 1 0.00 0.00 0.00 0.38 0.16 -0.13 -0.29 -0.04 0.10 13 8 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.16 -0.43 0.53 -0.01 -0.03 0.06 -0.15 -0.02 0.02 21 1 -0.16 0.43 0.53 -0.01 0.03 0.06 0.15 -0.02 -0.02 46 47 48 A A A Frequencies -- 1641.8555 1734.4451 3051.3903 Red. masses -- 5.4356 10.7091 1.0366 Frc consts -- 8.6331 18.9812 5.6867 IR Inten -- 0.1378 583.2716 1.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.01 -0.00 0.03 0.00 0.00 -0.00 2 6 -0.22 -0.00 0.07 0.01 0.00 -0.01 -0.00 -0.00 0.00 3 6 0.28 0.09 -0.09 -0.01 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.24 0.06 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.12 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.25 -0.06 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.28 -0.09 -0.09 -0.01 0.00 0.00 -0.00 -0.00 0.00 8 1 -0.32 0.28 0.11 0.01 -0.01 -0.01 0.00 0.00 -0.00 9 1 0.21 0.22 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.14 0.00 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.21 -0.22 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.32 -0.28 0.10 0.01 0.01 -0.01 0.00 -0.00 -0.00 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.00 14 6 -0.01 -0.00 0.01 -0.23 -0.00 0.72 -0.00 0.00 -0.00 15 8 0.00 0.00 -0.01 0.18 0.00 -0.44 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.01 0.00 -0.08 0.01 -0.00 0.05 17 1 -0.00 -0.00 -0.00 0.03 -0.10 -0.19 0.15 0.52 -0.34 18 1 0.00 -0.00 0.00 0.03 -0.00 0.29 -0.41 -0.00 0.09 19 1 -0.00 0.00 -0.00 0.03 0.10 -0.19 0.15 -0.52 -0.34 20 1 0.01 -0.00 -0.02 -0.10 0.04 -0.05 -0.00 0.01 0.01 21 1 0.01 0.00 -0.02 -0.10 -0.04 -0.05 -0.00 -0.01 0.01 49 50 51 A A A Frequencies -- 3067.6698 3110.0586 3116.2746 Red. masses -- 1.0567 1.1002 1.1097 Frc consts -- 5.8588 6.2699 6.3491 IR Inten -- 24.7147 4.6428 20.1336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.06 -0.00 -0.00 -0.00 -0.00 -0.10 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 9 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.09 -0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.17 0.56 -0.39 -0.00 -0.01 0.01 18 1 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 -0.17 0.56 0.39 0.00 -0.01 -0.01 20 1 0.15 -0.58 -0.37 -0.00 0.01 0.00 -0.16 0.57 0.38 21 1 0.15 0.58 -0.37 0.00 0.01 -0.00 0.16 0.57 -0.38 52 53 54 A A A Frequencies -- 3153.7967 3160.6281 3162.5392 Red. masses -- 1.1031 1.0866 1.0880 Frc consts -- 6.4644 6.3956 6.4116 IR Inten -- 11.4835 6.3460 4.8307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.02 0.04 0.01 0.03 -0.05 -0.01 4 6 -0.00 -0.00 0.00 -0.02 -0.03 0.01 0.01 0.02 -0.00 5 6 -0.00 -0.00 0.00 0.03 0.00 -0.01 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.02 0.03 0.01 -0.01 0.02 0.00 7 6 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.03 -0.05 0.01 8 1 -0.00 -0.00 0.00 0.24 0.44 -0.08 0.30 0.55 -0.10 9 1 0.00 -0.00 -0.00 0.20 -0.36 -0.07 0.14 -0.26 -0.05 10 1 0.00 0.00 -0.00 -0.35 -0.00 0.12 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.20 0.36 -0.06 -0.14 -0.27 0.05 12 1 -0.00 0.00 0.00 0.24 -0.44 -0.08 -0.30 0.55 0.11 13 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.08 -0.00 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.06 0.24 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.89 0.00 -0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.06 -0.24 -0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 21 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3171.1629 3179.8409 3189.3134 Red. masses -- 1.0903 1.0938 1.0975 Frc consts -- 6.4603 6.5160 6.5774 IR Inten -- 12.6771 41.3846 16.5635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.02 0.03 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.00 4 6 0.01 0.02 -0.00 -0.03 -0.05 0.01 -0.02 -0.04 0.01 5 6 -0.06 -0.00 0.02 0.00 0.00 0.00 -0.05 -0.00 0.02 6 6 0.01 -0.02 -0.00 0.03 -0.05 -0.01 -0.02 0.04 0.01 7 6 -0.02 -0.03 0.01 -0.01 -0.02 0.01 0.01 0.02 -0.00 8 1 0.21 0.39 -0.07 0.14 0.26 -0.05 -0.10 -0.17 0.03 9 1 -0.12 0.21 0.04 -0.30 0.55 0.10 0.24 -0.45 -0.08 10 1 0.65 0.00 -0.22 -0.00 -0.00 -0.00 0.59 0.00 -0.20 11 1 -0.12 -0.21 0.04 0.30 0.55 -0.10 0.24 0.45 -0.08 12 1 0.21 -0.39 -0.07 -0.14 0.26 0.05 -0.10 0.17 0.03 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 150.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 583.055830 3622.954323 3691.711778 X 0.999937 -0.000030 0.011205 Y 0.000028 1.000000 0.000250 Z -0.011205 -0.000250 0.999937 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14855 0.02391 0.02346 Rotational constants (GHZ): 3.09531 0.49814 0.48886 Zero-point vibrational energy 446542.1 (Joules/Mol) 106.72613 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.27 49.73 66.31 115.14 232.03 (Kelvin) 301.46 380.98 488.95 598.11 599.05 745.44 840.99 883.62 915.62 924.87 1021.85 1103.28 1192.02 1234.76 1312.65 1375.69 1393.44 1408.77 1421.89 1452.61 1467.53 1489.23 1508.25 1536.99 1594.08 1696.62 1727.25 1778.45 1789.00 1792.88 1916.63 1967.69 1999.67 2024.93 2100.52 2109.61 2140.32 2157.28 2205.52 2332.77 2362.26 2495.48 4390.27 4413.69 4474.68 4483.62 4537.61 4547.44 4550.19 4562.60 4575.08 4588.71 Zero-point correction= 0.170079 (Hartree/Particle) Thermal correction to Energy= 0.180565 Thermal correction to Enthalpy= 0.181509 Thermal correction to Gibbs Free Energy= 0.131299 Sum of electronic and zero-point Energies= -499.434006 Sum of electronic and thermal Energies= -499.423520 Sum of electronic and thermal Enthalpies= -499.422575 Sum of electronic and thermal Free Energies= -499.472785 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.306 37.676 105.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.928 Rotational 0.889 2.981 30.434 Vibrational 111.529 31.715 34.313 Vibration 1 0.593 1.985 6.121 Vibration 2 0.594 1.983 5.548 Vibration 3 0.595 1.979 4.979 Vibration 4 0.600 1.963 3.890 Vibration 5 0.622 1.890 2.535 Vibration 6 0.642 1.826 2.048 Vibration 7 0.671 1.738 1.630 Vibration 8 0.720 1.596 1.213 Vibration 9 0.779 1.436 0.907 Vibration 10 0.780 1.435 0.904 Vibration 11 0.873 1.210 0.614 Vibration 12 0.941 1.065 0.477 Vibration 13 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.404114D-60 -60.393496 -139.061163 Total V=0 0.687548D+18 17.837303 41.071908 Vib (Bot) 0.559464D-74 -74.252228 -170.972074 Vib (Bot) 1 0.799488D+01 0.902812 2.078801 Vib (Bot) 2 0.598820D+01 0.777297 1.789791 Vib (Bot) 3 0.448722D+01 0.651977 1.501234 Vib (Bot) 4 0.257338D+01 0.410503 0.945219 Vib (Bot) 5 0.125308D+01 0.097980 0.225607 Vib (Bot) 6 0.948117D+00 -0.023138 -0.053277 Vib (Bot) 7 0.731774D+00 -0.135623 -0.312283 Vib (Bot) 8 0.546456D+00 -0.262445 -0.604301 Vib (Bot) 9 0.423764D+00 -0.372876 -0.858579 Vib (Bot) 10 0.422897D+00 -0.373766 -0.860627 Vib (Bot) 11 0.312088D+00 -0.505723 -1.164471 Vib (Bot) 12 0.259516D+00 -0.585835 -1.348935 Vib (Bot) 13 0.239591D+00 -0.620529 -1.428822 Vib (V=0) 0.951855D+04 3.978571 9.160998 Vib (V=0) 1 0.851050D+01 0.929955 2.141300 Vib (V=0) 2 0.650904D+01 0.813517 1.873192 Vib (V=0) 3 0.501499D+01 0.700270 1.612432 Vib (V=0) 4 0.312150D+01 0.494364 1.138314 Vib (V=0) 5 0.184915D+01 0.266973 0.614728 Vib (V=0) 6 0.157188D+01 0.196419 0.452272 Vib (V=0) 7 0.138628D+01 0.141851 0.326624 Vib (V=0) 8 0.124069D+01 0.093662 0.215664 Vib (V=0) 9 0.115542D+01 0.062740 0.144464 Vib (V=0) 10 0.115486D+01 0.062529 0.143979 Vib (V=0) 11 0.108941D+01 0.037190 0.085632 Vib (V=0) 12 0.106334D+01 0.026671 0.061412 Vib (V=0) 13 0.105444D+01 0.023022 0.053010 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722581D+08 7.858886 18.095755 Rotational 0.999645D+06 5.999846 13.815156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002380 0.000019030 -0.000008265 2 6 -0.000026962 -0.000013776 0.000013359 3 6 0.000004685 0.000007125 0.000025752 4 6 0.000002178 0.000000806 -0.000030050 5 6 -0.000017839 -0.000009009 -0.000003025 6 6 0.000017200 -0.000003154 0.000010249 7 6 0.000016288 0.000012193 -0.000021446 8 1 -0.000000583 -0.000007613 -0.000000303 9 1 -0.000002770 -0.000000999 0.000002195 10 1 -0.000000007 0.000001188 0.000003038 11 1 0.000003973 -0.000003572 0.000002349 12 1 0.000006296 -0.000005670 -0.000002676 13 8 0.000004862 -0.000002070 0.000007500 14 6 -0.000003753 -0.000007768 -0.000006174 15 8 0.000001778 0.000008561 0.000005095 16 6 -0.000002819 -0.000001804 0.000015435 17 1 0.000002357 0.000005010 -0.000003108 18 1 -0.000001105 0.000006562 -0.000002830 19 1 -0.000001855 0.000000966 -0.000002192 20 1 0.000003196 -0.000003836 -0.000003627 21 1 -0.000002741 -0.000002169 -0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030050 RMS 0.000009567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020770 RMS 0.000004549 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00011 0.00077 0.00269 0.01515 0.01697 Eigenvalues --- 0.01733 0.02024 0.02067 0.02338 0.02483 Eigenvalues --- 0.02669 0.02873 0.02889 0.04819 0.05451 Eigenvalues --- 0.05497 0.05613 0.07473 0.09526 0.10815 Eigenvalues --- 0.11420 0.11907 0.12297 0.12367 0.12784 Eigenvalues --- 0.13105 0.13325 0.13905 0.18115 0.19409 Eigenvalues --- 0.19560 0.19852 0.20247 0.21777 0.22474 Eigenvalues --- 0.24756 0.27670 0.29090 0.32268 0.33609 Eigenvalues --- 0.33693 0.34040 0.34348 0.35053 0.35196 Eigenvalues --- 0.35394 0.35553 0.35618 0.35619 0.35812 Eigenvalues --- 0.40652 0.40920 0.43155 0.45640 0.45821 Eigenvalues --- 0.50120 0.82180 Angle between quadratic step and forces= 78.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069921 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83545 0.00000 0.00000 0.00002 0.00002 2.83547 R2 2.75916 -0.00001 0.00000 -0.00004 -0.00004 2.75912 R3 2.05920 0.00001 0.00000 0.00001 0.00001 2.05921 R4 2.05920 0.00000 0.00000 0.00002 0.00002 2.05921 R5 2.63837 0.00001 0.00000 0.00004 0.00004 2.63842 R6 2.63849 -0.00002 0.00000 -0.00007 -0.00007 2.63842 R7 2.62936 -0.00002 0.00000 -0.00006 -0.00006 2.62929 R8 2.04923 0.00001 0.00000 0.00001 0.00001 2.04924 R9 2.63140 0.00001 0.00000 0.00004 0.00004 2.63144 R10 2.04741 0.00000 0.00000 0.00001 0.00001 2.04743 R11 2.63149 -0.00001 0.00000 -0.00005 -0.00005 2.63144 R12 2.04748 0.00000 0.00000 0.00001 0.00001 2.04749 R13 2.62925 0.00001 0.00000 0.00004 0.00004 2.62929 R14 2.04741 0.00000 0.00000 0.00001 0.00001 2.04743 R15 2.04924 0.00000 0.00000 0.00001 0.00001 2.04924 R16 2.54053 0.00000 0.00000 0.00001 0.00001 2.54054 R17 2.29046 -0.00001 0.00000 -0.00001 -0.00001 2.29045 R18 2.84134 0.00000 0.00000 0.00000 0.00000 2.84135 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.05389 0.00000 0.00000 0.00002 0.00002 2.05390 R21 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 A1 1.88607 -0.00001 0.00000 -0.00004 -0.00004 1.88604 A2 1.95093 0.00000 0.00000 0.00002 0.00002 1.95095 A3 1.95095 -0.00000 0.00000 -0.00001 -0.00001 1.95094 A4 1.88818 0.00000 0.00000 0.00006 0.00006 1.88824 A5 1.88823 0.00000 0.00000 -0.00001 -0.00001 1.88822 A6 1.89745 -0.00000 0.00000 -0.00002 -0.00002 1.89743 A7 2.10284 -0.00000 0.00000 -0.00002 -0.00002 2.10282 A8 2.10279 0.00000 0.00000 0.00001 0.00001 2.10280 A9 2.07753 0.00000 0.00000 0.00001 0.00001 2.07754 A10 2.10404 -0.00000 0.00000 -0.00000 -0.00000 2.10403 A11 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A12 2.09170 -0.00000 0.00000 0.00001 0.00001 2.09171 A13 2.09465 0.00000 0.00000 0.00000 0.00000 2.09466 A14 2.09234 0.00000 0.00000 0.00002 0.00002 2.09236 A15 2.09618 -0.00000 0.00000 -0.00002 -0.00002 2.09616 A16 2.09144 -0.00000 0.00000 -0.00001 -0.00001 2.09144 A17 2.09587 0.00000 0.00000 -0.00001 -0.00001 2.09587 A18 2.09586 0.00000 0.00000 0.00001 0.00001 2.09587 A19 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A20 2.09615 -0.00000 0.00000 0.00000 0.00000 2.09616 A21 2.09237 0.00000 0.00000 -0.00000 -0.00000 2.09237 A22 2.10404 -0.00000 0.00000 -0.00000 -0.00000 2.10403 A23 2.08741 0.00000 0.00000 0.00002 0.00002 2.08743 A24 2.09173 -0.00000 0.00000 -0.00002 -0.00002 2.09171 A25 2.03165 -0.00000 0.00000 -0.00001 -0.00001 2.03164 A26 2.15186 -0.00000 0.00000 -0.00000 -0.00000 2.15186 A27 1.94519 0.00000 0.00000 -0.00000 -0.00000 1.94519 A28 2.18614 0.00000 0.00000 0.00001 0.00001 2.18614 A29 1.91760 0.00000 0.00000 0.00008 0.00008 1.91769 A30 1.91604 0.00000 0.00000 0.00000 0.00000 1.91604 A31 1.91769 0.00000 0.00000 -0.00003 -0.00003 1.91765 A32 1.91757 -0.00001 0.00000 -0.00003 -0.00003 1.91754 A33 1.87701 0.00000 0.00000 0.00005 0.00005 1.87706 A34 1.91759 -0.00000 0.00000 -0.00007 -0.00007 1.91752 D1 -1.56717 -0.00000 0.00000 -0.00058 -0.00058 -1.56775 D2 1.56784 -0.00000 0.00000 -0.00073 -0.00073 1.56712 D3 0.50864 0.00000 0.00000 -0.00051 -0.00051 0.50813 D4 -2.63954 0.00000 0.00000 -0.00066 -0.00066 -2.64020 D5 2.64013 0.00000 0.00000 -0.00054 -0.00054 2.63960 D6 -0.50804 -0.00000 0.00000 -0.00068 -0.00068 -0.50873 D7 3.14152 0.00000 0.00000 0.00013 0.00013 -3.14153 D8 1.02629 -0.00000 0.00000 0.00009 0.00009 1.02638 D9 -1.02637 -0.00000 0.00000 0.00009 0.00009 -1.02628 D10 3.12893 -0.00000 0.00000 -0.00023 -0.00023 3.12870 D11 -0.01625 -0.00001 0.00000 -0.00032 -0.00032 -0.01657 D12 -0.00617 -0.00000 0.00000 -0.00008 -0.00008 -0.00626 D13 3.13184 -0.00000 0.00000 -0.00017 -0.00017 3.13166 D14 -3.12892 0.00000 0.00000 0.00023 0.00023 -3.12870 D15 0.01624 0.00000 0.00000 0.00032 0.00032 0.01657 D16 0.00618 0.00000 0.00000 0.00008 0.00008 0.00626 D17 -3.13184 0.00000 0.00000 0.00018 0.00018 -3.13166 D18 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00210 D19 3.13910 -0.00000 0.00000 -0.00003 -0.00003 3.13907 D20 -3.13589 0.00000 0.00000 0.00008 0.00008 -3.13581 D21 0.00110 0.00000 0.00000 0.00006 0.00006 0.00116 D22 0.00203 0.00000 0.00000 0.00010 0.00010 0.00213 D23 3.13783 0.00000 0.00000 0.00013 0.00013 3.13796 D24 -3.13495 0.00000 0.00000 0.00013 0.00013 -3.13483 D25 0.00085 0.00000 0.00000 0.00015 0.00015 0.00100 D26 -0.00202 -0.00000 0.00000 -0.00011 -0.00011 -0.00213 D27 3.13486 -0.00000 0.00000 -0.00003 -0.00003 3.13483 D28 -3.13783 -0.00000 0.00000 -0.00013 -0.00013 -3.13796 D29 -0.00095 -0.00000 0.00000 -0.00006 -0.00006 -0.00100 D30 -0.00212 0.00000 0.00000 0.00001 0.00001 -0.00211 D31 3.13589 -0.00000 0.00000 -0.00008 -0.00008 3.13580 D32 -3.13901 -0.00000 0.00000 -0.00006 -0.00006 -3.13907 D33 -0.00100 -0.00000 0.00000 -0.00016 -0.00016 -0.00116 D34 0.00027 -0.00001 0.00000 -0.00034 -0.00034 -0.00007 D35 -3.14131 -0.00001 0.00000 -0.00038 -0.00038 3.14150 D36 1.03134 0.00000 0.00000 -0.00066 -0.00066 1.03068 D37 -3.14118 -0.00000 0.00000 -0.00064 -0.00064 3.14137 D38 -1.03044 -0.00000 0.00000 -0.00074 -0.00074 -1.03118 D39 -2.11024 0.00000 0.00000 -0.00070 -0.00070 -2.11093 D40 0.00043 0.00000 0.00000 -0.00068 -0.00068 -0.00025 D41 2.11117 -0.00000 0.00000 -0.00078 -0.00078 2.11039 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002505 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-1.127112D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4601 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3962 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3962 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3925 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0835 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3925 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3914 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3444 -DE/DX = 0.0 ! ! R17 R(14,15) 1.2121 -DE/DX = 0.0 ! ! R18 R(14,16) 1.5036 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0914 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0869 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,13) 108.0619 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.7811 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.7808 -DE/DX = 0.0 ! ! A4 A(13,1,20) 108.1882 -DE/DX = 0.0 ! ! A5 A(13,1,21) 108.1871 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.7149 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.483 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4817 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0342 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5522 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.6015 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8459 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0149 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8836 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1009 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8304 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0844 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0844 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0149 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1009 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8837 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5523 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.601 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8464 -DE/DX = 0.0 ! ! A25 A(1,13,14) 116.4043 -DE/DX = 0.0 ! ! A26 A(13,14,15) 123.2923 -DE/DX = 0.0 ! ! A27 A(13,14,16) 111.4509 -DE/DX = 0.0 ! ! A28 A(15,14,16) 125.2568 -DE/DX = 0.0 ! ! A29 A(14,16,17) 109.8753 -DE/DX = 0.0 ! ! A30 A(14,16,18) 109.7812 -DE/DX = 0.0 ! ! A31 A(14,16,19) 109.8735 -DE/DX = 0.0 ! ! A32 A(17,16,18) 109.867 -DE/DX = 0.0 ! ! A33 A(17,16,19) 107.5475 -DE/DX = 0.0 ! ! A34 A(18,16,19) 109.8657 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -89.8252 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 89.7891 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 29.1134 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) -151.2723 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 151.2379 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -29.1479 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -179.9967 -DE/DX = 0.0 ! ! D8 D(20,1,13,14) 58.8073 -DE/DX = 0.0 ! ! D9 D(21,1,13,14) -58.8017 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.2614 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) -0.9492 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -0.3584 -DE/DX = 0.0 ! ! D13 D(7,2,3,12) 179.431 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) -179.2611 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) 0.9492 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) 0.3587 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) -179.431 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.1204 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 179.8556 -DE/DX = 0.0 ! ! D20 D(12,3,4,5) -179.6685 -DE/DX = 0.0 ! ! D21 D(12,3,4,11) 0.0667 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 0.1222 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) 179.7919 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -179.6124 -DE/DX = 0.0 ! ! D25 D(11,4,5,10) 0.0574 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -0.1219 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) 179.6123 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -179.7917 -DE/DX = 0.0 ! ! D29 D(10,5,6,9) -0.0575 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) -0.121 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 179.6682 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) -179.8557 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) -0.0665 -DE/DX = 0.0 ! ! D34 D(1,13,14,15) -0.0042 -DE/DX = 0.0 ! ! D35 D(1,13,14,16) 179.9945 -DE/DX = 0.0 ! ! D36 D(13,14,16,17) 59.0538 -DE/DX = 0.0 ! ! D37 D(13,14,16,18) 179.9871 -DE/DX = 0.0 ! ! D38 D(13,14,16,19) -59.0824 -DE/DX = 0.0 ! ! D39 D(15,14,16,17) -120.9476 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) -0.0142 -DE/DX = 0.0 ! ! D41 D(15,14,16,19) 120.9162 -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 0.113299D+01 0.287978D+01 0.960590D+01 x -0.623109D-01 -0.158379D+00 -0.528294D+00 y 0.501638D+00 0.127504D+01 0.425307D+01 z 0.101398D+01 0.257727D+01 0.859684D+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 0.148376D+03 0.219871D+02 0.244639D+02 aniso 0.638665D+02 0.946404D+01 0.105302D+02 xx 0.144146D+03 0.213602D+02 0.237665D+02 yx 0.810049D+01 0.120037D+01 0.133559D+01 yy 0.115105D+03 0.170568D+02 0.189782D+02 zx 0.384234D+01 0.569376D+00 0.633516D+00 zy -0.369389D+01 -0.547379D+00 -0.609041D+00 zz 0.185878D+03 0.275442D+02 0.306471D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.43520329 -0.22990716 -0.11482709 6 -0.10464851 -1.38549912 2.45327313 6 2.23489105 -1.29703171 3.66972061 6 2.53724527 -2.34273117 6.06317186 6 0.49829162 -3.49403897 7.26375940 6 -1.83984819 -3.59933134 6.06095870 6 -2.13602586 -2.55191927 3.66759869 1 -3.95651924 -2.64566751 2.73144466 1 -3.42886061 -4.50357026 6.98253314 1 0.73299202 -4.31484234 9.12477781 1 4.36306100 -2.26643055 6.98647092 1 3.82876782 -0.41057572 2.73532705 8 -1.19020316 2.40245524 0.22223703 6 -1.57514657 3.74777886 -1.89818713 8 -1.32526901 2.87747937 -4.00207470 6 -2.34083803 6.41979175 -1.30886363 1 -0.87321668 7.33867374 -0.18841327 1 -2.63891449 7.45871283 -3.05535843 1 -4.07192066 6.42206871 -0.18770123 1 1.31548759 -0.26261315 -1.19848524 1 -1.90172350 -1.18532405 -1.19962477 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113299D+01 0.287978D+01 0.960590D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113299D+01 0.287978D+01 0.960590D+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 0.148376D+03 0.219871D+02 0.244639D+02 aniso 0.638665D+02 0.946404D+01 0.105302D+02 xx 0.144892D+03 0.214708D+02 0.238895D+02 yx 0.404459D+01 0.599347D+00 0.666863D+00 yy 0.132059D+03 0.195691D+02 0.217736D+02 zx 0.875305D+01 0.129707D+01 0.144318D+01 zy -0.305193D+02 -0.452249D+01 -0.503195D+01 zz 0.168177D+03 0.249213D+02 0.277287D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H10O2\ESSELMAN\15-Feb -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H10O2 benzyl acetate (acetonitrile)\\0,1\C,-0.22815359 91,-0.1389386624,-0.0131802921\C,-0.1361082863,-0.0832472341,1.4834154 643\C,1.0651458494,0.2596422761,2.1068722645\C,1.148121969,0.326359108 4,3.4941880259\C,0.0281067788,0.0475677546,4.2731805916\C,-1.172919394 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Job cpu time: 0 days 1 hours 10 minutes 32.7 seconds. Elapsed time: 0 days 1 hours 10 minutes 42.5 seconds. File lengths (MBytes): RWF= 285 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 21:20:41 2025.