Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90463/Gau-23136.inp" -scrdir="/home/scan-user-1/run/90463/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23137. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6708577.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-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=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-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; ----------------------- rr methyl styrene jq411 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.35374 -3.7581 1.24428 C 2.46266 -5.0642 0.77593 C 3.70872 -5.56568 0.41084 C 4.84469 -4.75843 0.51617 C 4.76331 -3.4378 0.98952 C 3.49322 -2.95598 1.34684 C 5.99104 -2.57146 1.08704 C 7.00861 -2.83792 2.17469 O 6.12419 -1.71874 2.24388 C 8.44022 -2.48371 1.99131 H 1.38405 -3.36038 1.53165 H 1.57772 -5.68977 0.69576 H 3.79863 -6.58454 0.04347 H 5.81035 -5.16594 0.22439 H 3.39426 -1.93694 1.71704 H 6.35492 -2.15929 0.15039 H 6.853 -3.65241 2.86927 H 8.89387 -2.23532 2.9557 H 8.98513 -3.33211 1.5663 H 8.57006 -1.62613 1.32303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 estimate D2E/DX2 ! ! R2 R(1,6) 1.3973 estimate D2E/DX2 ! ! R3 R(1,11) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3919 estimate D2E/DX2 ! ! R5 R(2,12) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.3976 estimate D2E/DX2 ! ! R7 R(3,13) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.4053 estimate D2E/DX2 ! ! R9 R(4,14) 1.088 estimate D2E/DX2 ! ! R10 R(5,6) 1.4046 estimate D2E/DX2 ! ! R11 R(5,7) 1.5058 estimate D2E/DX2 ! ! R12 R(6,15) 1.0887 estimate D2E/DX2 ! ! R13 R(7,8) 1.5131 estimate D2E/DX2 ! ! R14 R(7,9) 1.4433 estimate D2E/DX2 ! ! R15 R(7,16) 1.0861 estimate D2E/DX2 ! ! R16 R(8,9) 1.4281 estimate D2E/DX2 ! ! R17 R(8,10) 1.4861 estimate D2E/DX2 ! ! R18 R(8,17) 1.0817 estimate D2E/DX2 ! ! R19 R(10,18) 1.0943 estimate D2E/DX2 ! ! R20 R(10,19) 1.0942 estimate D2E/DX2 ! ! R21 R(10,20) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9734 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.1483 estimate D2E/DX2 ! ! A3 A(6,1,11) 119.8783 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7631 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0872 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.1497 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9853 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.0319 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.9828 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.409 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0045 estimate D2E/DX2 ! ! A12 A(5,4,14) 119.5865 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.4143 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.017 estimate D2E/DX2 ! ! A15 A(6,5,7) 121.562 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4539 estimate D2E/DX2 ! ! A17 A(1,6,15) 119.22 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.3253 estimate D2E/DX2 ! ! A19 A(5,7,8) 119.5751 estimate D2E/DX2 ! ! A20 A(5,7,9) 117.8427 estimate D2E/DX2 ! ! A21 A(5,7,16) 115.8271 estimate D2E/DX2 ! ! A22 A(8,7,16) 117.4796 estimate D2E/DX2 ! ! A23 A(9,7,16) 115.8561 estimate D2E/DX2 ! ! A24 A(7,8,10) 121.1424 estimate D2E/DX2 ! ! A25 A(7,8,17) 119.8304 estimate D2E/DX2 ! ! A26 A(9,8,10) 114.5672 estimate D2E/DX2 ! ! A27 A(9,8,17) 118.027 estimate D2E/DX2 ! ! A28 A(10,8,17) 113.4084 estimate D2E/DX2 ! ! A29 A(8,10,18) 110.1632 estimate D2E/DX2 ! ! A30 A(8,10,19) 110.0502 estimate D2E/DX2 ! ! A31 A(8,10,20) 112.0995 estimate D2E/DX2 ! ! A32 A(18,10,19) 108.1702 estimate D2E/DX2 ! ! A33 A(18,10,20) 108.1154 estimate D2E/DX2 ! ! A34 A(19,10,20) 108.1285 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0232 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.9778 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -179.9616 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 0.0395 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1849 estimate D2E/DX2 ! ! D6 D(2,1,6,15) -179.851 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 179.7536 estimate D2E/DX2 ! ! D8 D(11,1,6,15) 0.0875 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0434 estimate D2E/DX2 ! ! D10 D(1,2,3,13) -179.9282 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -179.9576 estimate D2E/DX2 ! ! D12 D(12,2,3,13) 0.0707 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.1436 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -179.8703 estimate D2E/DX2 ! ! D15 D(13,3,4,5) -179.8847 estimate D2E/DX2 ! ! D16 D(13,3,4,14) 0.1014 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.338 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -179.4117 estimate D2E/DX2 ! ! D19 D(14,4,5,6) 179.6759 estimate D2E/DX2 ! ! D20 D(14,4,5,7) 0.6023 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.3588 estimate D2E/DX2 ! ! D22 D(4,5,6,15) -179.9755 estimate D2E/DX2 ! ! D23 D(7,5,6,1) 179.427 estimate D2E/DX2 ! ! D24 D(7,5,6,15) -0.9072 estimate D2E/DX2 ! ! D25 D(4,5,7,8) -73.1027 estimate D2E/DX2 ! ! D26 D(4,5,7,9) -139.8472 estimate D2E/DX2 ! ! D27 D(4,5,7,16) 76.6786 estimate D2E/DX2 ! ! D28 D(6,5,7,8) 107.8624 estimate D2E/DX2 ! ! D29 D(6,5,7,9) 41.1179 estimate D2E/DX2 ! ! D30 D(6,5,7,16) -102.3563 estimate D2E/DX2 ! ! D31 D(5,7,8,10) 152.3416 estimate D2E/DX2 ! ! D32 D(5,7,8,17) 0.5111 estimate D2E/DX2 ! ! D33 D(16,7,8,10) 3.0481 estimate D2E/DX2 ! ! D34 D(16,7,8,17) -148.7824 estimate D2E/DX2 ! ! D35 D(7,8,10,18) 149.7498 estimate D2E/DX2 ! ! D36 D(7,8,10,19) -91.0642 estimate D2E/DX2 ! ! D37 D(7,8,10,20) 29.3123 estimate D2E/DX2 ! ! D38 D(9,8,10,18) 82.7893 estimate D2E/DX2 ! ! D39 D(9,8,10,19) -158.0247 estimate D2E/DX2 ! ! D40 D(9,8,10,20) -37.6482 estimate D2E/DX2 ! ! D41 D(17,8,10,18) -56.7542 estimate D2E/DX2 ! ! D42 D(17,8,10,19) 62.4317 estimate D2E/DX2 ! ! D43 D(17,8,10,20) -177.1917 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353740 -3.758100 1.244280 2 6 0 2.462660 -5.064200 0.775930 3 6 0 3.708720 -5.565680 0.410840 4 6 0 4.844690 -4.758430 0.516170 5 6 0 4.763310 -3.437800 0.989520 6 6 0 3.493220 -2.955980 1.346840 7 6 0 5.991040 -2.571460 1.087040 8 6 0 7.008610 -2.837920 2.174690 9 8 0 6.124190 -1.718740 2.243880 10 6 0 8.440220 -2.483710 1.991310 11 1 0 1.384050 -3.360380 1.531650 12 1 0 1.577720 -5.689770 0.695760 13 1 0 3.798630 -6.584540 0.043470 14 1 0 5.810350 -5.165940 0.224390 15 1 0 3.394260 -1.936940 1.717040 16 1 0 6.354920 -2.159290 0.150390 17 1 0 6.853000 -3.652410 2.869270 18 1 0 8.893870 -2.235320 2.955700 19 1 0 8.985130 -3.332110 1.566300 20 1 0 8.570060 -1.626130 1.323030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391802 0.000000 3 C 2.407891 1.391919 0.000000 4 C 2.781301 2.415582 1.397560 0.000000 5 C 2.444079 2.825560 2.444362 1.405257 0.000000 6 C 1.397258 2.415074 2.780840 2.401106 1.404620 7 C 3.829202 4.331282 3.825125 2.534334 1.505781 8 C 4.835309 5.251525 4.630455 3.334906 2.608804 9 O 4.401645 5.172406 4.898314 3.723146 2.525981 10 C 6.263175 6.623239 5.863746 4.503135 3.928554 11 H 1.086766 2.153489 3.394651 3.868045 3.423346 12 H 2.152773 1.086685 2.153541 3.401873 3.912243 13 H 3.393879 2.152382 1.086794 2.156934 3.424557 14 H 3.869153 3.394345 2.147418 1.087979 2.160598 15 H 2.150072 3.396074 3.869470 3.392144 2.157815 16 H 4.445473 4.896886 4.321308 3.028220 2.207249 17 H 4.784883 5.064613 4.426170 3.285372 2.818922 18 H 6.929727 7.356250 6.667338 5.358475 4.730047 19 H 6.652856 6.794662 5.845034 4.503377 4.262348 20 H 6.572224 7.029934 6.323351 4.933630 4.229033 6 7 8 9 10 6 C 0.000000 7 C 2.540562 0.000000 8 C 3.613480 1.513087 0.000000 9 O 3.042605 1.443308 1.428128 0.000000 10 C 5.011107 2.612257 1.486136 2.452135 0.000000 11 H 2.155526 4.695150 5.685256 5.066674 7.125263 12 H 3.400978 5.417966 6.309901 6.231865 7.684476 13 H 3.867622 4.690470 5.374312 5.824607 6.492707 14 H 3.393068 2.740099 3.264839 4.007496 4.151214 15 H 1.088707 2.746413 3.752963 2.788851 5.082902 16 H 3.202426 1.086097 2.232855 2.151748 2.800484 17 H 3.753789 2.255609 1.081688 2.159017 2.157763 18 H 5.681092 3.468617 2.127747 2.905971 1.094324 19 H 5.509148 3.126156 2.126263 3.353663 1.094232 20 H 5.248178 2.756934 2.152182 2.615114 1.094943 11 12 13 14 15 11 H 0.000000 12 H 2.482394 0.000000 13 H 4.294192 2.481640 0.000000 14 H 4.955916 4.290891 2.468233 0.000000 15 H 2.470120 4.292617 4.956262 4.300225 0.000000 16 H 5.297173 5.965179 5.111642 3.056465 3.356984 17 H 5.637723 6.058346 5.090354 3.220758 4.029064 18 H 7.726000 8.400393 7.304674 5.055362 5.645265 19 H 7.601212 7.822156 6.308494 3.904213 5.764291 20 H 7.395261 8.111686 6.999261 4.620959 5.200072 16 17 18 19 20 16 H 0.000000 17 H 3.141624 0.000000 18 H 3.784417 2.486114 0.000000 19 H 3.209098 2.519187 1.772487 0.000000 20 H 2.562458 3.073266 1.772449 1.772521 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482228 -1.062137 -0.146614 2 6 0 -3.061616 0.200581 -0.230074 3 6 0 -2.275214 1.334904 -0.050290 4 6 0 -0.908837 1.203130 0.212053 5 6 0 -0.297984 -0.059518 0.297632 6 6 0 -1.115645 -1.187138 0.116362 7 6 0 1.172479 -0.191611 0.593720 8 6 0 2.184075 0.161919 -0.474514 9 8 0 1.917301 -1.197015 -0.125685 10 6 0 3.546331 0.635781 -0.116305 11 1 0 -3.090227 -1.951977 -0.286555 12 1 0 -4.124192 0.299955 -0.434869 13 1 0 -2.723319 2.323005 -0.113369 14 1 0 -0.309605 2.100364 0.352025 15 1 0 -0.674725 -2.180740 0.176601 16 1 0 1.462367 -0.037703 1.629038 17 1 0 1.846383 0.514602 -1.439723 18 1 0 4.263925 0.338600 -0.887205 19 1 0 3.556615 1.727520 -0.043213 20 1 0 3.886206 0.227024 0.840932 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6936962 0.7641589 0.6608933 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.7131784720 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.6999799428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.482228 -1.062137 -0.146614 2 C 2 1.9255 1.100 -3.061616 0.200581 -0.230074 3 C 3 1.9255 1.100 -2.275214 1.334904 -0.050290 4 C 4 1.9255 1.100 -0.908837 1.203130 0.212053 5 C 5 1.9255 1.100 -0.297984 -0.059518 0.297632 6 C 6 1.9255 1.100 -1.115645 -1.187138 0.116362 7 C 7 1.9255 1.100 1.172479 -0.191611 0.593720 8 C 8 1.9255 1.100 2.184075 0.161919 -0.474514 9 O 9 1.7500 1.100 1.917301 -1.197015 -0.125685 10 C 10 1.9255 1.100 3.546331 0.635781 -0.116305 11 H 11 1.4430 1.100 -3.090227 -1.951977 -0.286555 12 H 12 1.4430 1.100 -4.124192 0.299955 -0.434869 13 H 13 1.4430 1.100 -2.723319 2.323005 -0.113369 14 H 14 1.4430 1.100 -0.309605 2.100364 0.352025 15 H 15 1.4430 1.100 -0.674725 -2.180740 0.176601 16 H 16 1.4430 1.100 1.462367 -0.037703 1.629038 17 H 17 1.4430 1.100 1.846383 0.514602 -1.439723 18 H 18 1.4430 1.100 4.263925 0.338600 -0.887205 19 H 19 1.4430 1.100 3.556615 1.727520 -0.043213 20 H 20 1.4430 1.100 3.886206 0.227024 0.840932 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.62D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208247833. 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= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1637 715. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1341 809. Error on total polarization charges = 0.00700 SCF Done: E(RB3LYP) = -424.193840207 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16109 -10.24592 -10.24211 -10.20151 -10.19265 Alpha occ. eigenvalues -- -10.19132 -10.19103 -10.19047 -10.18971 -10.17932 Alpha occ. eigenvalues -- -1.06965 -0.85450 -0.76186 -0.74814 -0.74245 Alpha occ. eigenvalues -- -0.66165 -0.60763 -0.59441 -0.58031 -0.52212 Alpha occ. eigenvalues -- -0.48211 -0.47511 -0.45235 -0.44541 -0.42354 Alpha occ. eigenvalues -- -0.41676 -0.40298 -0.38337 -0.37339 -0.36208 Alpha occ. eigenvalues -- -0.34521 -0.34232 -0.29386 -0.27271 -0.25132 Alpha occ. eigenvalues -- -0.24555 Alpha virt. eigenvalues -- -0.00689 -0.00292 0.09674 0.09854 0.11345 Alpha virt. eigenvalues -- 0.12706 0.13245 0.14743 0.15202 0.16084 Alpha virt. eigenvalues -- 0.17228 0.17838 0.18165 0.19176 0.21038 Alpha virt. eigenvalues -- 0.25112 0.26887 0.30261 0.30749 0.31469 Alpha virt. eigenvalues -- 0.34250 0.34395 0.46941 0.49462 0.50343 Alpha virt. eigenvalues -- 0.52707 0.53527 0.54326 0.55439 0.56497 Alpha virt. eigenvalues -- 0.57222 0.58302 0.58892 0.59609 0.60799 Alpha virt. eigenvalues -- 0.60927 0.61603 0.63552 0.65398 0.67048 Alpha virt. eigenvalues -- 0.67722 0.71598 0.73615 0.74199 0.79080 Alpha virt. eigenvalues -- 0.80798 0.81810 0.82214 0.84044 0.84544 Alpha virt. eigenvalues -- 0.84742 0.87174 0.88858 0.89205 0.90346 Alpha virt. eigenvalues -- 0.91394 0.94166 0.95056 0.96277 1.00882 Alpha virt. eigenvalues -- 1.04459 1.07686 1.08149 1.10371 1.14992 Alpha virt. eigenvalues -- 1.16509 1.18608 1.20968 1.25898 1.30970 Alpha virt. eigenvalues -- 1.33293 1.36796 1.40201 1.40587 1.41649 Alpha virt. eigenvalues -- 1.43808 1.44010 1.44722 1.49549 1.59892 Alpha virt. eigenvalues -- 1.61806 1.65196 1.70565 1.73144 1.77724 Alpha virt. eigenvalues -- 1.79872 1.82350 1.84902 1.86087 1.87951 Alpha virt. eigenvalues -- 1.88411 1.92204 1.95962 1.96838 1.97035 Alpha virt. eigenvalues -- 1.99431 2.01204 2.04009 2.04337 2.05221 Alpha virt. eigenvalues -- 2.05794 2.08673 2.09181 2.11415 2.15034 Alpha virt. eigenvalues -- 2.17777 2.23981 2.27621 2.27963 2.28870 Alpha virt. eigenvalues -- 2.33175 2.34902 2.37127 2.37689 2.38512 Alpha virt. eigenvalues -- 2.40952 2.43010 2.44672 2.45303 2.46948 Alpha virt. eigenvalues -- 2.48874 2.49881 2.52076 2.56417 2.59424 Alpha virt. eigenvalues -- 2.62357 2.63824 2.66181 2.66823 2.68864 Alpha virt. eigenvalues -- 2.73765 2.74850 2.76835 2.81790 2.82778 Alpha virt. eigenvalues -- 2.84209 2.88249 2.90313 2.95739 3.00988 Alpha virt. eigenvalues -- 3.03466 3.06014 3.19098 3.19916 3.23736 Alpha virt. eigenvalues -- 3.24757 3.34888 3.38415 3.40360 3.42497 Alpha virt. eigenvalues -- 3.44661 3.48841 3.50372 3.86816 3.89004 Alpha virt. eigenvalues -- 4.13372 4.15654 4.18270 4.32705 4.43188 Alpha virt. eigenvalues -- 4.44343 4.53067 4.62089 4.82885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845365 0.544025 -0.034266 -0.044781 -0.025409 0.511862 2 C 0.544025 4.819099 0.546181 -0.040346 -0.033568 -0.037874 3 C -0.034266 0.546181 4.838673 0.516461 -0.024257 -0.044080 4 C -0.044781 -0.040346 0.516461 4.919420 0.521381 -0.039130 5 C -0.025409 -0.033568 -0.024257 0.521381 4.799335 0.527662 6 C 0.511862 -0.037874 -0.044080 -0.039130 0.527662 4.912190 7 C 0.005613 0.000195 0.005463 -0.055709 0.339986 -0.051292 8 C -0.000138 0.000015 0.000194 -0.004309 -0.031980 0.000830 9 O 0.000290 -0.000005 -0.000066 0.001771 -0.027438 -0.001340 10 C 0.000003 0.000000 -0.000002 0.000427 -0.000161 -0.000026 11 H 0.371170 -0.041289 0.004470 0.000832 0.003780 -0.038045 12 H -0.040912 0.370800 -0.040826 0.004745 0.000717 0.004674 13 H 0.004556 -0.041028 0.370425 -0.036895 0.003533 0.000742 14 H 0.000399 0.004941 -0.041671 0.370357 -0.048302 0.005854 15 H -0.042761 0.004862 0.000374 0.006126 -0.044122 0.370548 16 H -0.000099 0.000020 -0.000232 0.001050 -0.044286 -0.000431 17 H -0.000042 -0.000001 -0.000069 -0.000201 0.004366 0.000863 18 H 0.000000 0.000000 0.000000 -0.000004 -0.000136 0.000003 19 H 0.000000 0.000000 0.000000 -0.000018 0.000330 -0.000005 20 H 0.000000 0.000000 0.000000 -0.000015 0.000324 0.000003 7 8 9 10 11 12 1 C 0.005613 -0.000138 0.000290 0.000003 0.371170 -0.040912 2 C 0.000195 0.000015 -0.000005 0.000000 -0.041289 0.370800 3 C 0.005463 0.000194 -0.000066 -0.000002 0.004470 -0.040826 4 C -0.055709 -0.004309 0.001771 0.000427 0.000832 0.004745 5 C 0.339986 -0.031980 -0.027438 -0.000161 0.003780 0.000717 6 C -0.051292 0.000830 -0.001340 -0.000026 -0.038045 0.004674 7 C 4.961349 0.310036 0.141194 -0.026107 -0.000161 0.000007 8 C 0.310036 4.766408 0.166296 0.369909 0.000001 0.000000 9 O 0.141194 0.166296 8.298854 -0.042121 0.000002 0.000000 10 C -0.026107 0.369909 -0.042121 4.972477 0.000000 0.000000 11 H -0.000161 0.000001 0.000002 0.000000 0.610763 -0.005942 12 H 0.000007 0.000000 0.000000 0.000000 -0.005942 0.614758 13 H -0.000155 -0.000002 0.000000 0.000000 -0.000191 -0.005933 14 H -0.005766 0.001789 -0.000019 -0.000088 0.000017 -0.000185 15 H -0.010935 0.000111 0.005401 0.000007 -0.005815 -0.000181 16 H 0.377218 -0.023567 -0.030030 0.000271 0.000003 0.000000 17 H -0.029317 0.385789 -0.029259 -0.059988 0.000000 0.000000 18 H 0.004357 -0.028934 -0.001723 0.376433 0.000000 0.000000 19 H -0.004000 -0.027905 0.003799 0.363268 0.000000 0.000000 20 H -0.004049 -0.029800 0.001097 0.379643 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004556 0.000399 -0.042761 -0.000099 -0.000042 0.000000 2 C -0.041028 0.004941 0.004862 0.000020 -0.000001 0.000000 3 C 0.370425 -0.041671 0.000374 -0.000232 -0.000069 0.000000 4 C -0.036895 0.370357 0.006126 0.001050 -0.000201 -0.000004 5 C 0.003533 -0.048302 -0.044122 -0.044286 0.004366 -0.000136 6 C 0.000742 0.005854 0.370548 -0.000431 0.000863 0.000003 7 C -0.000155 -0.005766 -0.010935 0.377218 -0.029317 0.004357 8 C -0.000002 0.001789 0.000111 -0.023567 0.385789 -0.028934 9 O 0.000000 -0.000019 0.005401 -0.030030 -0.029259 -0.001723 10 C 0.000000 -0.000088 0.000007 0.000271 -0.059988 0.376433 11 H -0.000191 0.000017 -0.005815 0.000003 0.000000 0.000000 12 H -0.005933 -0.000185 -0.000181 0.000000 0.000000 0.000000 13 H 0.610755 -0.006099 0.000016 0.000003 0.000002 0.000000 14 H -0.006099 0.623379 -0.000164 0.001053 0.000164 0.000004 15 H 0.000016 -0.000164 0.616424 0.000468 -0.000009 0.000000 16 H 0.000003 0.001053 0.000468 0.588880 0.001520 0.000052 17 H 0.000002 0.000164 -0.000009 0.001520 0.611678 -0.004212 18 H 0.000000 0.000004 0.000000 0.000052 -0.004212 0.595050 19 H 0.000000 0.000033 -0.000001 -0.000061 0.002403 -0.030558 20 H 0.000000 -0.000002 0.000000 0.001736 0.005260 -0.030522 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000018 -0.000015 5 C 0.000330 0.000324 6 C -0.000005 0.000003 7 C -0.004000 -0.004049 8 C -0.027905 -0.029800 9 O 0.003799 0.001097 10 C 0.363268 0.379643 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000033 -0.000002 15 H -0.000001 0.000000 16 H -0.000061 0.001736 17 H 0.002403 0.005260 18 H -0.030558 -0.030522 19 H 0.599480 -0.025330 20 H -0.025330 0.583887 Mulliken charges: 1 1 C -0.094876 2 C -0.096026 3 C -0.096772 4 C -0.121164 5 C 0.078246 6 C -0.123007 7 C 0.042072 8 C 0.145258 9 O -0.486701 10 C -0.333945 11 H 0.100405 12 H 0.098277 13 H 0.100272 14 H 0.094308 15 H 0.099648 16 H 0.126433 17 H 0.111052 18 H 0.120189 19 H 0.118565 20 H 0.117766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005529 2 C 0.002251 3 C 0.003500 4 C -0.026856 5 C 0.078246 6 C -0.023359 7 C 0.168505 8 C 0.256310 9 O -0.486701 10 C 0.022575 Electronic spatial extent (au): = 1724.2749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1995 Y= 2.1546 Z= 0.2390 Tot= 2.1770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6637 YY= -57.1055 ZZ= -59.2405 XY= 4.7055 XZ= 1.1941 YZ= -0.6145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6729 YY= -0.7689 ZZ= -2.9039 XY= 4.7055 XZ= 1.1941 YZ= -0.6145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8660 YYY= 1.5062 ZZZ= 0.1951 XYY= -9.2728 XXY= 8.7728 XXZ= -6.9171 XZZ= 13.4439 YZZ= -1.3694 YYZ= 0.3008 XYZ= -1.4033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1692.2773 YYYY= -364.4915 ZZZZ= -110.0376 XXXY= 9.8037 XXXZ= 10.9091 YYYX= 2.0684 YYYZ= 0.5914 ZZZX= -0.8459 ZZZY= -0.6601 XXYY= -358.1459 XXZZ= -324.9593 YYZZ= -88.9175 XXYZ= -0.9657 YYXZ= 2.5820 ZZXY= -1.9974 N-N= 4.836999799428D+02 E-N=-1.952444022464D+03 KE= 4.201261824653D+02 D1PCM: C-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 0.001888505 0.003216009 0.000905590 2 6 -0.004632587 -0.002832871 -0.000230815 3 6 0.003907795 0.001012767 -0.001002712 4 6 0.005256410 0.000312564 -0.001495728 5 6 -0.008227619 -0.001039782 0.000070391 6 6 0.002109709 0.005894823 0.002337075 7 6 0.010045871 -0.018167422 0.021402725 8 6 -0.008119349 0.008646639 -0.024274542 9 8 -0.012074806 0.001879146 0.000255294 10 6 0.013127961 0.000947052 -0.003197839 11 1 0.000702724 0.000229046 -0.000098891 12 1 0.000274697 0.000029476 0.000046348 13 1 0.000750091 0.000609291 0.000286560 14 1 0.000244744 0.000883320 0.000725350 15 1 0.001508975 -0.001395968 -0.000141626 16 1 0.001749227 0.004349379 -0.001456857 17 1 -0.010003725 -0.003443958 0.004522670 18 1 0.001386208 0.000286459 0.000382562 19 1 0.001994831 -0.000739479 0.000724359 20 1 -0.001889664 -0.000676491 0.000240087 ------------------------------------------------------------------- Cartesian Forces: Max 0.024274542 RMS 0.006234143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019958712 RMS 0.003759888 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00689 0.00949 0.01475 0.02038 0.02069 Eigenvalues --- 0.02079 0.02117 0.02154 0.02162 0.02178 Eigenvalues --- 0.02196 0.02301 0.02584 0.03463 0.05845 Eigenvalues --- 0.06060 0.14096 0.14572 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16078 0.18340 0.21309 0.22000 Eigenvalues --- 0.22000 0.23463 0.24996 0.28428 0.31092 Eigenvalues --- 0.31778 0.33876 0.34248 0.34318 0.34328 Eigenvalues --- 0.34962 0.35047 0.35186 0.35189 0.35199 Eigenvalues --- 0.35268 0.35791 0.38852 0.41558 0.41739 Eigenvalues --- 0.45112 0.46053 0.46129 0.46846 RFO step: Lambda=-6.06370811D-03 EMin= 6.89477301D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04209064 RMS(Int)= 0.00118270 Iteration 2 RMS(Cart)= 0.00138411 RMS(Int)= 0.00029839 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00029839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63012 0.00474 0.00000 0.01061 0.01058 2.64070 R2 2.64043 -0.00156 0.00000 -0.00332 -0.00332 2.63712 R3 2.05369 -0.00057 0.00000 -0.00159 -0.00159 2.05210 R4 2.63035 0.00497 0.00000 0.01107 0.01104 2.64139 R5 2.05354 -0.00024 0.00000 -0.00068 -0.00068 2.05286 R6 2.64101 -0.00211 0.00000 -0.00454 -0.00454 2.63647 R7 2.05374 -0.00060 0.00000 -0.00169 -0.00169 2.05205 R8 2.65555 -0.00386 0.00000 -0.00917 -0.00914 2.64641 R9 2.05598 -0.00031 0.00000 -0.00086 -0.00086 2.05512 R10 2.65435 -0.00417 0.00000 -0.00983 -0.00980 2.64455 R11 2.84551 -0.00715 0.00000 -0.02209 -0.02209 2.82342 R12 2.05736 -0.00149 0.00000 -0.00420 -0.00420 2.05316 R13 2.85932 -0.01996 0.00000 -0.07213 -0.07252 2.78680 R14 2.72746 -0.00507 0.00000 -0.01024 -0.01017 2.71729 R15 2.05243 0.00349 0.00000 0.00974 0.00974 2.06217 R16 2.69877 0.00658 0.00000 0.02057 0.02091 2.71968 R17 2.80839 0.01427 0.00000 0.04137 0.04137 2.84976 R18 2.04409 0.00693 0.00000 0.01905 0.01905 2.06315 R19 2.06797 0.00098 0.00000 0.00280 0.00280 2.07077 R20 2.06780 0.00128 0.00000 0.00367 0.00367 2.07147 R21 2.06914 -0.00090 0.00000 -0.00258 -0.00258 2.06656 A1 2.09393 -0.00018 0.00000 0.00131 0.00128 2.09521 A2 2.09698 0.00058 0.00000 0.00229 0.00231 2.09929 A3 2.09227 -0.00040 0.00000 -0.00360 -0.00359 2.08868 A4 2.09026 -0.00088 0.00000 -0.00047 -0.00054 2.08972 A5 2.09592 0.00056 0.00000 0.00096 0.00099 2.09691 A6 2.09701 0.00032 0.00000 -0.00049 -0.00046 2.09655 A7 2.09414 -0.00010 0.00000 0.00154 0.00149 2.09563 A8 2.09495 0.00086 0.00000 0.00409 0.00410 2.09905 A9 2.09409 -0.00076 0.00000 -0.00563 -0.00562 2.08848 A10 2.11899 -0.00342 0.00000 -0.01587 -0.01585 2.10314 A11 2.07702 0.00278 0.00000 0.01439 0.01438 2.09140 A12 2.08718 0.00064 0.00000 0.00148 0.00147 2.08864 A13 2.04927 0.00803 0.00000 0.02949 0.02954 2.07881 A14 2.11215 -0.00413 0.00000 -0.01518 -0.01520 2.09694 A15 2.12166 -0.00390 0.00000 -0.01431 -0.01434 2.10732 A16 2.11977 -0.00346 0.00000 -0.01595 -0.01593 2.10384 A17 2.08078 0.00308 0.00000 0.01612 0.01610 2.09688 A18 2.08262 0.00037 0.00000 -0.00020 -0.00022 2.08240 A19 2.08698 0.00265 0.00000 0.02889 0.02863 2.11561 A20 2.05674 -0.00734 0.00000 -0.03070 -0.03147 2.02527 A21 2.02156 0.00132 0.00000 0.00388 0.00224 2.02380 A22 2.05041 -0.00344 0.00000 0.00158 0.00087 2.05128 A23 2.02207 0.00094 0.00000 -0.02867 -0.02994 1.99213 A24 2.11433 0.00010 0.00000 0.00223 0.00248 2.11681 A25 2.09143 -0.00590 0.00000 -0.03663 -0.03663 2.05481 A26 1.99958 0.00522 0.00000 0.03332 0.03328 2.03285 A27 2.05996 -0.00878 0.00000 -0.05657 -0.05664 2.00332 A28 1.97935 0.00543 0.00000 0.03276 0.03260 2.01195 A29 1.92271 0.00164 0.00000 0.00947 0.00943 1.93214 A30 1.92074 0.00214 0.00000 0.01406 0.01405 1.93479 A31 1.95651 -0.00318 0.00000 -0.01990 -0.01985 1.93666 A32 1.88793 -0.00170 0.00000 -0.00866 -0.00876 1.87917 A33 1.88697 0.00047 0.00000 0.00063 0.00065 1.88762 A34 1.88720 0.00060 0.00000 0.00432 0.00440 1.89159 D1 -0.00041 0.00007 0.00000 0.00248 0.00247 0.00206 D2 3.14121 -0.00005 0.00000 -0.00169 -0.00167 3.13953 D3 -3.14092 0.00008 0.00000 0.00272 0.00269 -3.13824 D4 0.00069 -0.00004 0.00000 -0.00145 -0.00145 -0.00076 D5 -0.00323 0.00001 0.00000 0.00019 0.00013 -0.00309 D6 -3.13899 0.00018 0.00000 0.00631 0.00630 -3.13270 D7 3.13729 0.00000 0.00000 -0.00005 -0.00008 3.13721 D8 0.00153 0.00017 0.00000 0.00607 0.00608 0.00761 D9 0.00076 0.00002 0.00000 0.00069 0.00074 0.00149 D10 -3.14034 -0.00021 0.00000 -0.00740 -0.00736 3.13549 D11 -3.14085 0.00014 0.00000 0.00486 0.00487 -3.13598 D12 0.00123 -0.00009 0.00000 -0.00323 -0.00322 -0.00199 D13 0.00251 -0.00018 0.00000 -0.00664 -0.00657 -0.00406 D14 -3.13933 -0.00023 0.00000 -0.00823 -0.00818 3.13567 D15 -3.13958 0.00004 0.00000 0.00145 0.00148 -3.13810 D16 0.00177 0.00000 0.00000 -0.00014 -0.00013 0.00164 D17 -0.00590 0.00021 0.00000 0.00890 0.00892 0.00302 D18 -3.13132 0.00025 0.00000 0.00876 0.00877 -3.12256 D19 3.13594 0.00025 0.00000 0.01050 0.01053 -3.13672 D20 0.01051 0.00030 0.00000 0.01036 0.01038 0.02089 D21 0.00626 -0.00012 0.00000 -0.00568 -0.00571 0.00056 D22 -3.14116 -0.00028 0.00000 -0.01175 -0.01176 3.13026 D23 3.13159 -0.00017 0.00000 -0.00555 -0.00556 3.12604 D24 -0.01583 -0.00033 0.00000 -0.01162 -0.01161 -0.02745 D25 -1.27588 0.00184 0.00000 -0.06505 -0.06566 -1.34154 D26 -2.44079 -0.00558 0.00000 -0.09328 -0.09238 -2.53318 D27 1.33829 0.00181 0.00000 0.00205 0.00177 1.34007 D28 1.88255 0.00177 0.00000 -0.06560 -0.06622 1.81633 D29 0.71764 -0.00565 0.00000 -0.09383 -0.09295 0.62470 D30 -1.78645 0.00174 0.00000 0.00150 0.00121 -1.78524 D31 2.65886 0.00016 0.00000 -0.00286 -0.00288 2.65598 D32 0.00892 -0.00042 0.00000 -0.00777 -0.00789 0.00103 D33 0.05320 -0.00125 0.00000 -0.07191 -0.07191 -0.01871 D34 -2.59674 -0.00183 0.00000 -0.07682 -0.07692 -2.67366 D35 2.61363 0.00152 0.00000 -0.00895 -0.00914 2.60449 D36 -1.58937 0.00178 0.00000 -0.00496 -0.00507 -1.59444 D37 0.51160 0.00190 0.00000 -0.00302 -0.00319 0.50840 D38 1.44495 -0.00223 0.00000 -0.03433 -0.03413 1.41081 D39 -2.75805 -0.00197 0.00000 -0.03034 -0.03006 -2.78811 D40 -0.65708 -0.00185 0.00000 -0.02841 -0.02818 -0.68527 D41 -0.99055 -0.00080 0.00000 -0.02193 -0.02204 -1.01259 D42 1.08964 -0.00053 0.00000 -0.01794 -0.01797 1.07167 D43 -3.09258 -0.00041 0.00000 -0.01600 -0.01610 -3.10867 Item Value Threshold Converged? Maximum Force 0.019959 0.000450 NO RMS Force 0.003760 0.000300 NO Maximum Displacement 0.135982 0.001800 NO RMS Displacement 0.042256 0.001200 NO Predicted change in Energy=-3.203715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375658 -3.748639 1.264654 2 6 0 2.465845 -5.050990 0.766180 3 6 0 3.709041 -5.561847 0.382468 4 6 0 4.854657 -4.774145 0.498918 5 6 0 4.771184 -3.467111 0.994772 6 6 0 3.522948 -2.962003 1.375817 7 6 0 5.999422 -2.622108 1.093316 8 6 0 6.981289 -2.824050 2.174948 9 8 0 6.057585 -1.721035 2.212385 10 6 0 8.436502 -2.476167 1.986590 11 1 0 1.414828 -3.343878 1.568303 12 1 0 1.574041 -5.665393 0.680765 13 1 0 3.789958 -6.574673 -0.000694 14 1 0 5.820708 -5.177508 0.204382 15 1 0 3.455861 -1.952126 1.770912 16 1 0 6.361435 -2.194612 0.156820 17 1 0 6.781041 -3.613524 2.901993 18 1 0 8.886737 -2.165981 2.936255 19 1 0 9.000008 -3.341187 1.618076 20 1 0 8.553640 -1.657874 1.270640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397401 0.000000 3 C 2.417412 1.397763 0.000000 4 C 2.789883 2.419606 1.395160 0.000000 5 C 2.427063 2.806334 2.427134 1.400420 0.000000 6 C 1.395503 2.419296 2.789366 2.413765 1.399436 7 C 3.798696 4.300308 3.793839 2.508996 1.494092 8 C 4.784907 5.228109 4.627756 3.336842 2.586679 9 O 4.308823 5.106927 4.859639 3.701957 2.487206 10 C 6.234918 6.615728 5.868860 4.508158 3.924313 11 H 1.085923 2.159230 3.404262 3.875780 3.407235 12 H 2.158115 1.086324 2.158223 3.404384 3.892655 13 H 3.404088 2.159393 1.085899 2.150604 3.407447 14 H 3.877397 3.403928 2.153734 1.087524 2.156774 15 H 2.156524 3.404788 3.875817 3.396821 2.151197 16 H 4.419130 4.868864 4.292363 3.006892 2.202344 17 H 4.701759 5.024831 4.425060 3.291317 2.774609 18 H 6.906026 7.366162 6.697930 5.385239 4.732871 19 H 6.646272 6.807675 5.869616 4.526568 4.276368 20 H 6.522177 6.987772 6.284902 4.897874 4.201954 6 7 8 9 10 6 C 0.000000 7 C 2.515603 0.000000 8 C 3.552149 1.474711 0.000000 9 O 2.943506 1.437926 1.439191 0.000000 10 C 4.975147 2.599731 1.508027 2.506083 0.000000 11 H 2.151058 4.665304 5.623498 4.960207 7.087439 12 H 3.404358 5.386629 6.288414 6.164899 7.679174 13 H 3.875237 4.658472 5.383789 5.796348 6.506721 14 H 3.400063 2.711497 3.281592 4.004422 4.161236 15 H 1.086486 2.716194 3.654058 2.649013 5.012776 16 H 3.183057 1.091252 2.203010 2.131185 2.780870 17 H 3.656346 2.205709 1.091771 2.140201 2.207282 18 H 5.642592 3.455584 2.154848 2.953990 1.095806 19 H 5.495512 3.129851 2.157026 3.411150 1.096175 20 H 5.198045 2.735913 2.156392 2.668550 1.093577 11 12 13 14 15 11 H 0.000000 12 H 2.490483 0.000000 13 H 4.305930 2.490274 0.000000 14 H 4.963291 4.301064 2.473473 0.000000 15 H 2.478677 4.303257 4.961668 4.295301 0.000000 16 H 5.270865 5.936327 5.081559 3.031884 3.332634 17 H 5.536035 6.021368 5.112785 3.262728 3.885410 18 H 7.686882 8.414787 7.351149 5.092441 5.558612 19 H 7.585344 7.837440 6.341961 3.934280 5.717553 20 H 7.341243 8.069880 6.963036 4.581882 5.130711 16 17 18 19 20 16 H 0.000000 17 H 3.118551 0.000000 18 H 3.755426 2.555486 0.000000 19 H 3.226759 2.578066 1.769614 0.000000 20 H 2.516832 3.102900 1.772964 1.775809 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446678 -1.078164 -0.138713 2 6 0 -3.050834 0.179306 -0.219288 3 6 0 -2.278147 1.331741 -0.050197 4 6 0 -0.909030 1.225513 0.196189 5 6 0 -0.297554 -0.031483 0.281243 6 6 0 -1.077745 -1.180879 0.112089 7 6 0 1.164681 -0.136609 0.569559 8 6 0 2.170792 0.130649 -0.474993 9 8 0 1.859468 -1.216890 -0.076888 10 6 0 3.548587 0.633795 -0.124752 11 1 0 -3.037928 -1.979247 -0.271760 12 1 0 -4.115994 0.261148 -0.416357 13 1 0 -2.737611 2.313397 -0.116693 14 1 0 -0.310598 2.124873 0.321639 15 1 0 -0.604888 -2.157537 0.166838 16 1 0 1.459738 0.026106 1.607488 17 1 0 1.811078 0.409313 -1.467422 18 1 0 4.287549 0.276877 -0.850931 19 1 0 3.577402 1.729568 -0.131963 20 1 0 3.851072 0.287413 0.867434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6875755 0.7749439 0.6673474 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1411007766 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.1278078489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.446678 -1.078164 -0.138713 2 C 2 1.9255 1.100 -3.050834 0.179306 -0.219288 3 C 3 1.9255 1.100 -2.278147 1.331741 -0.050197 4 C 4 1.9255 1.100 -0.909030 1.225513 0.196189 5 C 5 1.9255 1.100 -0.297554 -0.031483 0.281243 6 C 6 1.9255 1.100 -1.077745 -1.180879 0.112089 7 C 7 1.9255 1.100 1.164681 -0.136609 0.569559 8 C 8 1.9255 1.100 2.170792 0.130649 -0.474993 9 O 9 1.7500 1.100 1.859468 -1.216890 -0.076888 10 C 10 1.9255 1.100 3.548587 0.633795 -0.124752 11 H 11 1.4430 1.100 -3.037928 -1.979247 -0.271760 12 H 12 1.4430 1.100 -4.115994 0.261148 -0.416357 13 H 13 1.4430 1.100 -2.737611 2.313397 -0.116693 14 H 14 1.4430 1.100 -0.310598 2.124873 0.321639 15 H 15 1.4430 1.100 -0.604888 -2.157537 0.166838 16 H 16 1.4430 1.100 1.459738 0.026106 1.607488 17 H 17 1.4430 1.100 1.811078 0.409313 -1.467422 18 H 18 1.4430 1.100 4.287549 0.276877 -0.850931 19 H 19 1.4430 1.100 3.577402 1.729568 -0.131963 20 H 20 1.4430 1.100 3.851072 0.287413 0.867434 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009931 -0.000075 -0.000499 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208220523. 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= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1610. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1322 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1610. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1350 1273. Error on total polarization charges = 0.00699 SCF Done: E(RB3LYP) = -424.197179144 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0096 D1PCM: C-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 0.000487041 -0.000919051 -0.000423397 2 6 -0.000335985 -0.000046289 0.000045838 3 6 -0.000409161 0.000179186 0.000272289 4 6 0.000789542 -0.000098130 -0.001374966 5 6 -0.002315054 -0.001812756 -0.001552756 6 6 0.000283507 0.001608564 0.001176163 7 6 -0.001377529 -0.002719324 0.004058801 8 6 0.004664450 -0.000127715 -0.004590100 9 8 0.000112500 0.002997685 0.001406641 10 6 0.001783450 0.000502834 0.001904884 11 1 -0.000259142 -0.000247784 -0.000089070 12 1 0.000165967 0.000090917 -0.000054311 13 1 -0.000347969 -0.000194862 0.000026836 14 1 -0.000137682 0.000415137 0.000194031 15 1 0.000787397 -0.000579826 -0.000074907 16 1 0.000763503 0.000365868 -0.000690689 17 1 -0.002350589 0.000749641 -0.000075772 18 1 -0.000265217 0.000087901 -0.000320532 19 1 -0.001173966 -0.000190551 0.000442430 20 1 -0.000865063 -0.000061444 -0.000281411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004664450 RMS 0.001398609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002981597 RMS 0.000740009 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.34D-03 DEPred=-3.20D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5666D-01 Trust test= 1.04D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.00948 0.01489 0.02038 0.02070 Eigenvalues --- 0.02079 0.02118 0.02155 0.02162 0.02178 Eigenvalues --- 0.02196 0.02241 0.02687 0.03488 0.05919 Eigenvalues --- 0.05970 0.13561 0.14562 0.14947 0.15951 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16220 0.17373 0.21718 0.21977 Eigenvalues --- 0.22012 0.23363 0.25001 0.28757 0.31216 Eigenvalues --- 0.32601 0.34231 0.34252 0.34321 0.34844 Eigenvalues --- 0.35016 0.35102 0.35187 0.35189 0.35206 Eigenvalues --- 0.35286 0.36270 0.39155 0.41629 0.41950 Eigenvalues --- 0.45104 0.46094 0.46369 0.46846 RFO step: Lambda=-7.22838050D-04 EMin= 6.60085575D-03 Quartic linear search produced a step of 0.09819. Iteration 1 RMS(Cart)= 0.05919997 RMS(Int)= 0.00166532 Iteration 2 RMS(Cart)= 0.00188832 RMS(Int)= 0.00004521 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00004519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64070 -0.00029 0.00104 -0.00085 0.00018 2.64089 R2 2.63712 0.00068 -0.00033 0.00163 0.00131 2.63842 R3 2.05210 0.00011 -0.00016 0.00036 0.00021 2.05230 R4 2.64139 -0.00030 0.00108 -0.00085 0.00023 2.64162 R5 2.05286 -0.00018 -0.00007 -0.00056 -0.00063 2.05223 R6 2.63647 0.00055 -0.00045 0.00137 0.00093 2.63740 R7 2.05205 0.00015 -0.00017 0.00047 0.00031 2.05236 R8 2.64641 0.00027 -0.00090 0.00082 -0.00007 2.64634 R9 2.05512 -0.00033 -0.00008 -0.00101 -0.00110 2.05402 R10 2.64455 -0.00058 -0.00096 -0.00128 -0.00224 2.64231 R11 2.82342 0.00209 -0.00217 0.00743 0.00526 2.82869 R12 2.05316 -0.00062 -0.00041 -0.00187 -0.00229 2.05087 R13 2.78680 -0.00040 -0.00712 -0.00308 -0.01020 2.77660 R14 2.71729 0.00162 -0.00100 0.00511 0.00413 2.72141 R15 2.06217 0.00099 0.00096 0.00296 0.00391 2.06608 R16 2.71968 0.00067 0.00205 0.00302 0.00506 2.72473 R17 2.84976 -0.00064 0.00406 -0.00253 0.00153 2.85129 R18 2.06315 -0.00016 0.00187 -0.00070 0.00117 2.06432 R19 2.07077 -0.00036 0.00028 -0.00118 -0.00090 2.06987 R20 2.07147 -0.00060 0.00036 -0.00196 -0.00160 2.06987 R21 2.06656 0.00005 -0.00025 0.00017 -0.00008 2.06648 A1 2.09521 0.00040 0.00013 0.00186 0.00198 2.09720 A2 2.09929 -0.00056 0.00023 -0.00342 -0.00319 2.09610 A3 2.08868 0.00016 -0.00035 0.00155 0.00120 2.08989 A4 2.08972 0.00002 -0.00005 -0.00004 -0.00010 2.08962 A5 2.09691 0.00003 0.00010 0.00031 0.00041 2.09732 A6 2.09655 -0.00005 -0.00005 -0.00027 -0.00031 2.09624 A7 2.09563 -0.00001 0.00015 -0.00004 0.00010 2.09574 A8 2.09905 -0.00037 0.00040 -0.00262 -0.00222 2.09683 A9 2.08848 0.00039 -0.00055 0.00268 0.00213 2.09060 A10 2.10314 -0.00038 -0.00156 -0.00143 -0.00299 2.10015 A11 2.09140 0.00055 0.00141 0.00305 0.00446 2.09586 A12 2.08864 -0.00017 0.00014 -0.00162 -0.00148 2.08717 A13 2.07881 0.00064 0.00290 0.00265 0.00556 2.08437 A14 2.09694 0.00018 -0.00149 0.00084 -0.00067 2.09628 A15 2.10732 -0.00082 -0.00141 -0.00355 -0.00497 2.10235 A16 2.10384 -0.00066 -0.00156 -0.00299 -0.00455 2.09929 A17 2.09688 0.00107 0.00158 0.00641 0.00799 2.10487 A18 2.08240 -0.00041 -0.00002 -0.00346 -0.00349 2.07891 A19 2.11561 0.00128 0.00281 0.00581 0.00857 2.12418 A20 2.02527 0.00188 -0.00309 0.01501 0.01181 2.03708 A21 2.02380 -0.00079 0.00022 -0.00530 -0.00522 2.01858 A22 2.05128 -0.00061 0.00009 -0.00312 -0.00310 2.04818 A23 1.99213 -0.00131 -0.00294 -0.00881 -0.01188 1.98025 A24 2.11681 0.00242 0.00024 0.01554 0.01570 2.13251 A25 2.05481 -0.00298 -0.00360 -0.01197 -0.01572 2.03908 A26 2.03285 -0.00069 0.00327 -0.00374 -0.00051 2.03235 A27 2.00332 -0.00076 -0.00556 -0.01716 -0.02277 1.98054 A28 2.01195 0.00089 0.00320 0.00682 0.00994 2.02189 A29 1.93214 0.00039 0.00093 0.00351 0.00444 1.93659 A30 1.93479 -0.00139 0.00138 -0.01033 -0.00898 1.92581 A31 1.93666 -0.00102 -0.00195 -0.00695 -0.00892 1.92774 A32 1.87917 0.00058 -0.00086 0.00456 0.00371 1.88288 A33 1.88762 0.00047 0.00006 0.00449 0.00457 1.89220 A34 1.89159 0.00107 0.00043 0.00544 0.00582 1.89741 D1 0.00206 0.00000 0.00024 -0.00006 0.00018 0.00224 D2 3.13953 0.00000 -0.00016 0.00013 -0.00004 3.13949 D3 -3.13824 0.00002 0.00026 0.00071 0.00097 -3.13726 D4 -0.00076 0.00002 -0.00014 0.00090 0.00076 -0.00001 D5 -0.00309 0.00003 0.00001 0.00150 0.00151 -0.00159 D6 -3.13270 0.00011 0.00062 0.00508 0.00571 -3.12698 D7 3.13721 0.00002 -0.00001 0.00072 0.00071 3.13792 D8 0.00761 0.00010 0.00060 0.00431 0.00492 0.01252 D9 0.00149 -0.00006 0.00007 -0.00301 -0.00294 -0.00144 D10 3.13549 -0.00002 -0.00072 -0.00061 -0.00133 3.13415 D11 -3.13598 -0.00006 0.00048 -0.00320 -0.00272 -3.13870 D12 -0.00199 -0.00002 -0.00032 -0.00080 -0.00112 -0.00311 D13 -0.00406 0.00008 -0.00064 0.00470 0.00406 0.00000 D14 3.13567 0.00004 -0.00080 0.00221 0.00141 3.13709 D15 -3.13810 0.00005 0.00015 0.00233 0.00248 -3.13562 D16 0.00164 0.00000 -0.00001 -0.00015 -0.00017 0.00147 D17 0.00302 -0.00005 0.00088 -0.00324 -0.00237 0.00065 D18 -3.12256 0.00003 0.00086 0.00126 0.00214 -3.12042 D19 -3.13672 0.00000 0.00103 -0.00077 0.00026 -3.13646 D20 0.02089 0.00007 0.00102 0.00373 0.00476 0.02565 D21 0.00056 -0.00001 -0.00056 0.00014 -0.00042 0.00014 D22 3.13026 -0.00008 -0.00116 -0.00334 -0.00448 3.12577 D23 3.12604 -0.00008 -0.00055 -0.00434 -0.00489 3.12114 D24 -0.02745 -0.00015 -0.00114 -0.00783 -0.00896 -0.03641 D25 -1.34154 -0.00014 -0.00645 -0.08850 -0.09496 -1.43650 D26 -2.53318 -0.00141 -0.00907 -0.09812 -0.10714 -2.64032 D27 1.34007 -0.00059 0.00017 -0.09557 -0.09541 1.24466 D28 1.81633 -0.00008 -0.00650 -0.08399 -0.09051 1.72582 D29 0.62470 -0.00135 -0.00913 -0.09360 -0.10269 0.52200 D30 -1.78524 -0.00053 0.00012 -0.09106 -0.09096 -1.87621 D31 2.65598 -0.00010 -0.00028 -0.00575 -0.00616 2.64982 D32 0.00103 -0.00103 -0.00077 -0.03104 -0.03172 -0.03069 D33 -0.01871 0.00039 -0.00706 0.00192 -0.00524 -0.02395 D34 -2.67366 -0.00053 -0.00755 -0.02336 -0.03080 -2.70446 D35 2.60449 0.00032 -0.00090 -0.01763 -0.01862 2.58586 D36 -1.59444 0.00039 -0.00050 -0.01634 -0.01695 -1.61139 D37 0.50840 0.00014 -0.00031 -0.02102 -0.02141 0.48699 D38 1.41081 -0.00084 -0.00335 -0.02315 -0.02648 1.38433 D39 -2.78811 -0.00076 -0.00295 -0.02186 -0.02481 -2.81292 D40 -0.68527 -0.00102 -0.00277 -0.02654 -0.02927 -0.71454 D41 -1.01259 0.00020 -0.00216 0.00208 -0.00001 -1.01261 D42 1.07167 0.00027 -0.00176 0.00337 0.00166 1.07333 D43 -3.10867 0.00002 -0.00158 -0.00131 -0.00280 -3.11147 Item Value Threshold Converged? Maximum Force 0.002982 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.212743 0.001800 NO RMS Displacement 0.059390 0.001200 NO Predicted change in Energy=-4.206747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392133 -3.762677 1.305509 2 6 0 2.462144 -5.051494 0.769739 3 6 0 3.692575 -5.558292 0.341634 4 6 0 4.845280 -4.778652 0.447823 5 6 0 4.778038 -3.486173 0.982655 6 6 0 3.545602 -2.983035 1.410513 7 6 0 6.012634 -2.644200 1.069213 8 6 0 6.970081 -2.788844 2.174315 9 8 0 6.059846 -1.671481 2.130111 10 6 0 8.435816 -2.468209 2.014918 11 1 0 1.440029 -3.364438 1.643695 12 1 0 1.565354 -5.658748 0.689812 13 1 0 3.755863 -6.561582 -0.069383 14 1 0 5.802773 -5.174167 0.118857 15 1 0 3.501771 -1.986406 1.837869 16 1 0 6.397363 -2.268882 0.117122 17 1 0 6.723939 -3.520345 2.947383 18 1 0 8.858922 -2.092491 2.952766 19 1 0 8.993473 -3.367076 1.730655 20 1 0 8.578751 -1.707658 1.242295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397497 0.000000 3 C 2.417527 1.397884 0.000000 4 C 2.790297 2.420208 1.395652 0.000000 5 C 2.423475 2.803377 2.425451 1.400381 0.000000 6 C 1.396194 2.421362 2.792142 2.416646 1.398253 7 C 3.796690 4.300084 3.795257 2.510921 1.496876 8 C 4.760335 5.235830 4.665898 3.384507 2.590632 9 O 4.301766 5.120406 4.889777 3.736278 2.500559 10 C 6.221336 6.626355 5.903120 4.548173 3.934610 11 H 1.086033 2.157470 3.403282 3.876319 3.405011 12 H 2.158178 1.085992 2.157866 3.404562 3.889367 13 H 3.403521 2.158287 1.086062 2.152481 3.407311 14 H 3.877230 3.405657 2.156413 1.086943 2.155354 15 H 2.160982 3.408297 3.877305 3.396156 2.146986 16 H 4.436840 4.863618 4.264563 2.969389 2.202988 17 H 4.638860 5.024882 4.486906 3.370533 2.765475 18 H 6.879124 7.378352 6.746920 5.440545 4.741024 19 H 6.626835 6.813140 5.901723 4.565710 4.282941 20 H 6.519306 6.986947 6.285960 4.899082 4.204278 6 7 8 9 10 6 C 0.000000 7 C 2.513472 0.000000 8 C 3.513995 1.469312 0.000000 9 O 2.925649 1.440110 1.441867 0.000000 10 C 4.954245 2.607133 1.508838 2.508641 0.000000 11 H 2.152505 4.664493 5.585190 4.944231 7.062724 12 H 3.405911 5.386069 6.296918 6.178448 7.690168 13 H 3.878183 4.662113 5.440490 5.836026 6.557589 14 H 3.400626 2.710710 3.358166 4.047226 4.224946 15 H 1.085276 2.707020 3.575790 2.593902 4.960673 16 H 3.211762 1.093324 2.197819 2.126718 2.792249 17 H 3.571064 2.191143 1.092390 2.127734 2.215176 18 H 5.603837 3.457385 2.158382 2.947684 1.095328 19 H 5.470766 3.137747 2.150651 3.411858 1.095330 20 H 5.194948 2.737157 2.150685 2.671032 1.093534 11 12 13 14 15 11 H 0.000000 12 H 2.487863 0.000000 13 H 4.303424 2.487934 0.000000 14 H 4.963244 4.303083 2.479959 0.000000 15 H 2.487460 4.307417 4.963306 4.290854 0.000000 16 H 5.301493 5.930217 5.043766 2.965505 3.380120 17 H 5.444595 6.023321 5.211476 3.403562 3.737158 18 H 7.640124 8.428244 7.426128 5.183417 5.472962 19 H 7.553946 7.842963 6.393557 4.005501 5.663615 20 H 7.339442 8.068711 6.967161 4.580923 5.119388 16 17 18 19 20 16 H 0.000000 17 H 3.111782 0.000000 18 H 3.759158 2.568453 0.000000 19 H 3.247970 2.579671 1.770939 0.000000 20 H 2.517825 3.103787 1.775473 1.778808 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422317 -1.096744 -0.158831 2 6 0 -3.055572 0.147181 -0.226918 3 6 0 -2.309905 1.315477 -0.044869 4 6 0 -0.939058 1.238414 0.205501 5 6 0 -0.301976 -0.006663 0.276035 6 6 0 -1.051070 -1.172993 0.092619 7 6 0 1.163331 -0.084676 0.571719 8 6 0 2.173990 0.100109 -0.478662 9 8 0 1.873633 -1.214772 0.031098 10 6 0 3.552498 0.637058 -0.182022 11 1 0 -2.995064 -2.008086 -0.303343 12 1 0 -4.121792 0.206701 -0.424432 13 1 0 -2.793906 2.285975 -0.103254 14 1 0 -0.358378 2.146915 0.342908 15 1 0 -0.549547 -2.134565 0.133588 16 1 0 1.453202 0.161859 1.596683 17 1 0 1.805623 0.268125 -1.493251 18 1 0 4.294999 0.208335 -0.863662 19 1 0 3.571822 1.725290 -0.305010 20 1 0 3.844448 0.394642 0.843558 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6862211 0.7721076 0.6658983 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8826479019 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.8693659401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.422317 -1.096744 -0.158831 2 C 2 1.9255 1.100 -3.055572 0.147181 -0.226918 3 C 3 1.9255 1.100 -2.309905 1.315477 -0.044869 4 C 4 1.9255 1.100 -0.939058 1.238414 0.205501 5 C 5 1.9255 1.100 -0.301976 -0.006663 0.276035 6 C 6 1.9255 1.100 -1.051070 -1.172993 0.092619 7 C 7 1.9255 1.100 1.163331 -0.084676 0.571719 8 C 8 1.9255 1.100 2.173990 0.100109 -0.478662 9 O 9 1.7500 1.100 1.873633 -1.214772 0.031098 10 C 10 1.9255 1.100 3.552498 0.637058 -0.182022 11 H 11 1.4430 1.100 -2.995064 -2.008086 -0.303343 12 H 12 1.4430 1.100 -4.121792 0.206701 -0.424432 13 H 13 1.4430 1.100 -2.793906 2.285975 -0.103254 14 H 14 1.4430 1.100 -0.358378 2.146915 0.342908 15 H 15 1.4430 1.100 -0.549547 -2.134565 0.133588 16 H 16 1.4430 1.100 1.453202 0.161859 1.596683 17 H 17 1.4430 1.100 1.805623 0.268125 -1.493251 18 H 18 1.4430 1.100 4.294999 0.208335 -0.863662 19 H 19 1.4430 1.100 3.571822 1.725290 -0.305010 20 H 20 1.4430 1.100 3.844448 0.394642 0.843558 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.69D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012226 0.000210 -0.003226 Ang= 1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208217087. 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= 8098347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1605 1443. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 953 357. Error on total polarization charges = 0.00698 SCF Done: E(RB3LYP) = -424.197812450 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 D1PCM: C-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 -0.000055467 -0.000670864 -0.000164789 2 6 0.000162458 0.000542687 0.000232548 3 6 0.000143861 0.000189898 0.000081735 4 6 -0.000133924 0.000067940 -0.000887640 5 6 0.000013051 0.000500924 -0.000804764 6 6 -0.000291977 -0.000390728 0.001080599 7 6 -0.002151320 0.000102490 -0.000504415 8 6 0.004187886 0.000146023 0.002016526 9 8 -0.000679809 0.001024066 -0.000485758 10 6 -0.000679269 -0.000471592 0.000469850 11 1 -0.000163719 -0.000048104 -0.000053086 12 1 -0.000016318 0.000025913 -0.000030856 13 1 -0.000087929 -0.000052998 -0.000014008 14 1 -0.000005235 -0.000031874 -0.000130038 15 1 0.000217834 0.000011612 -0.000084334 16 1 0.000380929 -0.000990533 0.000072664 17 1 -0.000122879 0.000142430 -0.000508785 18 1 -0.000588005 0.000043245 -0.000182108 19 1 -0.000116251 -0.000014129 0.000091265 20 1 -0.000013916 -0.000126405 -0.000194606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187886 RMS 0.000765985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528483 RMS 0.000424654 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.33D-04 DEPred=-4.21D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6098D-01 Trust test= 1.51D+00 RLast= 2.54D-01 DXMaxT set to 7.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00181 0.00944 0.01498 0.02041 0.02070 Eigenvalues --- 0.02085 0.02120 0.02154 0.02162 0.02179 Eigenvalues --- 0.02196 0.02474 0.02678 0.03462 0.05973 Eigenvalues --- 0.06033 0.13654 0.14881 0.15564 0.15934 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16153 0.16574 0.18510 0.21891 0.22002 Eigenvalues --- 0.22398 0.23430 0.25288 0.31165 0.31591 Eigenvalues --- 0.33571 0.34247 0.34298 0.34479 0.34966 Eigenvalues --- 0.35051 0.35078 0.35187 0.35199 0.35212 Eigenvalues --- 0.35970 0.38040 0.39316 0.41677 0.43064 Eigenvalues --- 0.45183 0.46176 0.46358 0.47159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12369854D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.51626 -1.51626 Iteration 1 RMS(Cart)= 0.12477197 RMS(Int)= 0.05658011 Iteration 2 RMS(Cart)= 0.11364965 RMS(Int)= 0.00834779 Iteration 3 RMS(Cart)= 0.01538948 RMS(Int)= 0.00025311 Iteration 4 RMS(Cart)= 0.00014291 RMS(Int)= 0.00023279 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64089 -0.00062 0.00028 -0.00115 -0.00089 2.64000 R2 2.63842 0.00019 0.00198 0.00057 0.00255 2.64097 R3 2.05230 0.00011 0.00031 0.00047 0.00078 2.05309 R4 2.64162 -0.00007 0.00034 0.00175 0.00208 2.64370 R5 2.05223 0.00000 -0.00095 -0.00024 -0.00119 2.05103 R6 2.63740 -0.00017 0.00141 -0.00166 -0.00025 2.63715 R7 2.05236 0.00005 0.00047 0.00004 0.00051 2.05287 R8 2.64634 0.00022 -0.00011 -0.00054 -0.00064 2.64570 R9 2.05402 0.00004 -0.00166 -0.00006 -0.00173 2.05230 R10 2.64231 0.00032 -0.00339 -0.00051 -0.00389 2.63843 R11 2.82869 0.00014 0.00798 -0.00243 0.00555 2.83423 R12 2.05087 -0.00003 -0.00347 -0.00146 -0.00492 2.04595 R13 2.77660 0.00253 -0.01547 0.00324 -0.01184 2.76475 R14 2.72141 0.00011 0.00626 -0.00266 0.00353 2.72494 R15 2.06608 -0.00027 0.00594 0.00084 0.00678 2.07286 R16 2.72473 0.00072 0.00767 0.01109 0.01843 2.74317 R17 2.85129 -0.00149 0.00232 -0.00196 0.00036 2.85165 R18 2.06432 -0.00043 0.00177 0.00118 0.00295 2.06727 R19 2.06987 -0.00037 -0.00137 -0.00218 -0.00355 2.06632 R20 2.06987 -0.00007 -0.00242 -0.00002 -0.00244 2.06743 R21 2.06648 0.00005 -0.00012 -0.00020 -0.00033 2.06615 A1 2.09720 -0.00006 0.00301 -0.00032 0.00267 2.09987 A2 2.09610 -0.00010 -0.00483 -0.00154 -0.00637 2.08973 A3 2.08989 0.00016 0.00182 0.00187 0.00370 2.09359 A4 2.08962 0.00020 -0.00016 0.00138 0.00120 2.09082 A5 2.09732 -0.00012 0.00063 -0.00079 -0.00015 2.09717 A6 2.09624 -0.00008 -0.00047 -0.00057 -0.00104 2.09520 A7 2.09574 0.00010 0.00016 0.00094 0.00108 2.09681 A8 2.09683 -0.00015 -0.00337 -0.00133 -0.00469 2.09214 A9 2.09060 0.00005 0.00322 0.00040 0.00363 2.09423 A10 2.10015 -0.00011 -0.00453 -0.00463 -0.00916 2.09100 A11 2.09586 -0.00001 0.00676 0.00312 0.00987 2.10573 A12 2.08717 0.00012 -0.00224 0.00153 -0.00072 2.08645 A13 2.08437 -0.00012 0.00843 0.00636 0.01481 2.09919 A14 2.09628 -0.00027 -0.00101 -0.00601 -0.00703 2.08925 A15 2.10235 0.00039 -0.00753 -0.00025 -0.00780 2.09455 A16 2.09929 -0.00001 -0.00690 -0.00372 -0.01062 2.08867 A17 2.10487 0.00024 0.01211 0.00803 0.02013 2.12500 A18 2.07891 -0.00023 -0.00529 -0.00429 -0.00959 2.06932 A19 2.12418 0.00073 0.01299 0.01187 0.02459 2.14877 A20 2.03708 0.00059 0.01790 0.00869 0.02628 2.06336 A21 2.01858 -0.00051 -0.00792 -0.00746 -0.01522 2.00336 A22 2.04818 -0.00028 -0.00470 -0.00671 -0.01134 2.03684 A23 1.98025 -0.00002 -0.01801 -0.00423 -0.02233 1.95792 A24 2.13251 0.00079 0.02381 0.00912 0.03233 2.16484 A25 2.03908 -0.00053 -0.02384 -0.01675 -0.04124 1.99785 A26 2.03235 0.00046 -0.00077 0.01197 0.01099 2.04334 A27 1.98054 -0.00004 -0.03453 -0.01653 -0.05123 1.92931 A28 2.02189 -0.00017 0.01507 0.00872 0.02368 2.04557 A29 1.93659 -0.00061 0.00674 -0.00669 0.00007 1.93665 A30 1.92581 -0.00004 -0.01361 0.00086 -0.01287 1.91294 A31 1.92774 0.00007 -0.01352 -0.00453 -0.01817 1.90957 A32 1.88288 0.00033 0.00562 0.00375 0.00939 1.89227 A33 1.89220 0.00025 0.00693 0.00416 0.01110 1.90330 A34 1.89741 0.00002 0.00882 0.00287 0.01144 1.90885 D1 0.00224 0.00000 0.00027 0.00047 0.00073 0.00296 D2 3.13949 0.00003 -0.00006 0.00301 0.00292 -3.14078 D3 -3.13726 -0.00004 0.00148 -0.00343 -0.00194 -3.13920 D4 -0.00001 -0.00001 0.00115 -0.00090 0.00026 0.00025 D5 -0.00159 0.00001 0.00228 0.00120 0.00348 0.00189 D6 -3.12698 -0.00002 0.00866 -0.00012 0.00861 -3.11837 D7 3.13792 0.00004 0.00107 0.00509 0.00613 -3.13914 D8 0.01252 0.00002 0.00745 0.00377 0.01127 0.02379 D9 -0.00144 0.00000 -0.00445 -0.00073 -0.00521 -0.00665 D10 3.13415 0.00002 -0.00202 0.00055 -0.00149 3.13266 D11 -3.13870 -0.00003 -0.00413 -0.00326 -0.00740 3.13709 D12 -0.00311 -0.00001 -0.00169 -0.00198 -0.00368 -0.00679 D13 0.00000 0.00000 0.00615 -0.00068 0.00547 0.00546 D14 3.13709 0.00004 0.00214 0.00368 0.00583 -3.14027 D15 -3.13562 -0.00002 0.00376 -0.00195 0.00177 -3.13384 D16 0.00147 0.00002 -0.00025 0.00240 0.00214 0.00361 D17 0.00065 0.00000 -0.00359 0.00233 -0.00124 -0.00059 D18 -3.12042 -0.00004 0.00324 -0.00354 -0.00026 -3.12068 D19 -3.13646 -0.00004 0.00039 -0.00200 -0.00163 -3.13809 D20 0.02565 -0.00008 0.00722 -0.00788 -0.00065 0.02501 D21 0.00014 -0.00001 -0.00063 -0.00259 -0.00322 -0.00308 D22 3.12577 0.00002 -0.00680 -0.00118 -0.00791 3.11786 D23 3.12114 0.00003 -0.00742 0.00323 -0.00420 3.11695 D24 -0.03641 0.00006 -0.01359 0.00465 -0.00889 -0.04530 D25 -1.43650 -0.00060 -0.14399 -0.26674 -0.41036 -1.84687 D26 -2.64032 -0.00078 -0.16246 -0.27985 -0.44276 -3.08308 D27 1.24466 -0.00085 -0.14467 -0.27421 -0.41876 0.82590 D28 1.72582 -0.00064 -0.13724 -0.27276 -0.40965 1.31617 D29 0.52200 -0.00082 -0.15571 -0.28586 -0.44205 0.07995 D30 -1.87621 -0.00088 -0.13792 -0.28022 -0.41805 -2.29425 D31 2.64982 -0.00019 -0.00934 -0.01673 -0.02682 2.62300 D32 -0.03069 -0.00033 -0.04809 -0.02128 -0.06873 -0.09942 D33 -0.02395 0.00011 -0.00794 -0.00908 -0.01755 -0.04150 D34 -2.70446 -0.00003 -0.04670 -0.01362 -0.05946 -2.76392 D35 2.58586 -0.00025 -0.02824 -0.03227 -0.06080 2.52506 D36 -1.61139 -0.00026 -0.02569 -0.03132 -0.05739 -1.66878 D37 0.48699 -0.00021 -0.03246 -0.03011 -0.06280 0.42419 D38 1.38433 0.00008 -0.04016 -0.03578 -0.07612 1.30821 D39 -2.81292 0.00007 -0.03761 -0.03484 -0.07271 -2.88563 D40 -0.71454 0.00012 -0.04438 -0.03362 -0.07812 -0.79266 D41 -1.01261 -0.00020 -0.00002 -0.03401 -0.03354 -1.04614 D42 1.07333 -0.00021 0.00252 -0.03307 -0.03013 1.04320 D43 -3.11147 -0.00016 -0.00425 -0.03185 -0.03554 3.13617 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.909439 0.001800 NO RMS Displacement 0.248629 0.001200 NO Predicted change in Energy=-1.050895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476112 -3.830634 1.478294 2 6 0 2.453204 -5.047190 0.791887 3 6 0 3.617444 -5.520751 0.177524 4 6 0 4.796426 -4.776976 0.242891 5 6 0 4.812863 -3.557819 0.931008 6 6 0 3.655075 -3.083692 1.550760 7 6 0 6.073969 -2.747308 0.977007 8 6 0 6.914623 -2.643949 2.169951 9 8 0 6.076463 -1.533564 1.755542 10 6 0 8.407698 -2.427899 2.134943 11 1 0 1.571946 -3.464907 1.956935 12 1 0 1.536016 -5.624868 0.736545 13 1 0 3.603141 -6.470591 -0.349459 14 1 0 5.704656 -5.136125 -0.232069 15 1 0 3.704646 -2.148606 2.094202 16 1 0 6.573963 -2.619461 0.009086 17 1 0 6.499915 -3.126728 3.059711 18 1 0 8.731310 -1.797154 2.967451 19 1 0 8.919925 -3.391548 2.211910 20 1 0 8.682994 -1.945082 1.193382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.418912 1.398984 0.000000 4 C 2.793857 2.421797 1.395518 0.000000 5 C 2.415441 2.793845 2.418650 1.400042 0.000000 6 C 1.397543 2.423986 2.797579 2.424956 1.396195 7 C 3.790707 4.293445 3.790207 2.508106 1.499811 8 C 4.646181 5.251560 4.808029 3.570731 2.605289 9 O 4.279711 5.138308 4.943134 3.800833 2.524708 10 C 6.130462 6.642324 6.028577 4.705242 3.955883 11 H 1.086448 2.153502 3.402478 3.880301 3.400691 12 H 2.157138 1.085361 2.157704 3.404832 3.879205 13 H 3.402976 2.156640 1.086330 2.154794 3.404007 14 H 3.879838 3.410034 2.161517 1.086028 2.153856 15 H 2.172063 3.415249 3.879770 3.395241 2.137064 16 H 4.518617 4.846370 4.145703 2.805205 2.198165 17 H 4.380337 5.020664 4.727260 3.682346 2.750156 18 H 6.743896 7.396649 6.913789 5.637896 4.754079 19 H 6.500286 6.824668 6.065355 4.774902 4.305382 20 H 6.493217 6.970979 6.283086 4.901884 4.200914 6 7 8 9 10 6 C 0.000000 7 C 2.508664 0.000000 8 C 3.346853 1.463044 0.000000 9 O 2.882352 1.441977 1.451621 0.000000 10 C 4.833090 2.624714 1.509031 2.525556 0.000000 11 H 2.156323 4.662984 5.409579 4.905234 6.916254 12 H 3.407481 5.378772 6.314265 6.196191 7.706888 13 H 3.883891 4.661259 5.653010 5.909534 6.752731 14 H 3.404664 2.702721 3.666696 4.131257 4.499297 15 H 1.082669 2.687054 3.248854 2.473557 4.711513 16 H 3.333493 1.096909 2.187690 2.115842 2.813992 17 H 3.220543 2.159409 1.093952 2.101985 2.232306 18 H 5.424975 3.453421 2.157178 2.930258 1.093450 19 H 5.315124 3.168516 2.140537 3.427193 1.094038 20 H 5.167603 2.738137 2.137578 2.698031 1.093361 11 12 13 14 15 11 H 0.000000 12 H 2.481144 0.000000 13 H 4.298761 2.483477 0.000000 14 H 4.966286 4.307509 2.492176 0.000000 15 H 2.509960 4.316316 4.966018 4.282154 0.000000 16 H 5.434065 5.911224 4.877042 2.673471 3.578043 17 H 5.061162 6.023130 5.585263 3.937757 3.114876 18 H 7.420177 8.449887 7.690320 5.526870 5.114042 19 H 7.352768 7.854077 6.656524 4.399380 5.362638 20 H 7.311627 8.051634 6.976066 4.591859 5.063284 16 17 18 19 20 16 H 0.000000 17 H 3.093399 0.000000 18 H 3.752633 2.599116 0.000000 19 H 3.309394 2.577857 1.774404 0.000000 20 H 2.511047 3.105690 1.780881 1.784880 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315697 -1.172648 -0.227623 2 6 0 -3.060613 0.008920 -0.253804 3 6 0 -2.425932 1.235867 -0.032588 4 6 0 -1.054418 1.279531 0.221410 5 6 0 -0.313422 0.091951 0.247810 6 6 0 -0.941134 -1.134545 0.021880 7 6 0 1.155363 0.138903 0.547643 8 6 0 2.186024 -0.049678 -0.473470 9 8 0 1.901935 -1.093611 0.494362 10 6 0 3.554760 0.583386 -0.419028 11 1 0 -2.809228 -2.124735 -0.401767 12 1 0 -4.128132 -0.023661 -0.447063 13 1 0 -3.002495 2.156130 -0.060916 14 1 0 -0.553502 2.227283 0.395497 15 1 0 -0.337767 -2.033489 0.026554 16 1 0 1.428053 0.751027 1.416063 17 1 0 1.801568 -0.325683 -1.459750 18 1 0 4.312696 -0.087273 -0.833013 19 1 0 3.554992 1.508119 -1.003654 20 1 0 3.808740 0.811052 0.619770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6841249 0.7620173 0.6677254 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.5287391304 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.5154277906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.315697 -1.172648 -0.227623 2 C 2 1.9255 1.100 -3.060613 0.008920 -0.253804 3 C 3 1.9255 1.100 -2.425932 1.235867 -0.032588 4 C 4 1.9255 1.100 -1.054418 1.279531 0.221410 5 C 5 1.9255 1.100 -0.313422 0.091951 0.247810 6 C 6 1.9255 1.100 -0.941134 -1.134545 0.021880 7 C 7 1.9255 1.100 1.155363 0.138903 0.547643 8 C 8 1.9255 1.100 2.186024 -0.049678 -0.473470 9 O 9 1.7500 1.100 1.901935 -1.093611 0.494362 10 C 10 1.9255 1.100 3.554760 0.583386 -0.419028 11 H 11 1.4430 1.100 -2.809228 -2.124735 -0.401767 12 H 12 1.4430 1.100 -4.128132 -0.023661 -0.447063 13 H 13 1.4430 1.100 -3.002495 2.156130 -0.060916 14 H 14 1.4430 1.100 -0.553502 2.227283 0.395497 15 H 15 1.4430 1.100 -0.337767 -2.033489 0.026554 16 H 16 1.4430 1.100 1.428053 0.751027 1.416063 17 H 17 1.4430 1.100 1.801568 -0.325683 -1.459750 18 H 18 1.4430 1.100 4.312696 -0.087273 -0.833013 19 H 19 1.4430 1.100 3.554992 1.508119 -1.003654 20 H 20 1.4430 1.100 3.808740 0.811052 0.619770 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998234 0.058134 0.001038 -0.012214 Ang= 6.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208080565. 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= 7708827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 305. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1581 928. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 301. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1244 243. Error on total polarization charges = 0.00700 SCF Done: E(RB3LYP) = -424.199093188 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0096 D1PCM: C-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 -0.000714588 0.000383777 0.000793652 2 6 0.001418502 0.000734363 -0.000015078 3 6 0.000150124 -0.000595329 0.000144814 4 6 -0.002493327 0.000645967 0.000499099 5 6 0.005341151 0.005506154 0.000175294 6 6 -0.001719149 -0.005059486 0.000511083 7 6 -0.000807448 0.002432872 -0.011742956 8 6 -0.002663837 0.003576822 0.012220387 9 8 0.001123769 -0.003659769 -0.001239771 10 6 -0.005640453 -0.001557294 -0.002524247 11 1 0.000221246 0.000289815 0.000122196 12 1 -0.000333268 -0.000147580 -0.000043127 13 1 0.000272090 0.000195405 -0.000184909 14 1 0.000010630 -0.000548472 -0.000903616 15 1 -0.001243510 0.001778245 -0.000212500 16 1 -0.000740272 -0.003060743 0.001972124 17 1 0.004766351 -0.001371631 0.000084490 18 1 -0.000210735 0.000356356 0.000276167 19 1 0.001317755 0.000126856 -0.000349720 20 1 0.001944967 -0.000026330 0.000416618 ------------------------------------------------------------------- Cartesian Forces: Max 0.012220387 RMS 0.002944216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007057893 RMS 0.001434690 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.28D-03 DEPred=-1.05D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.2798D+00 3.1891D+00 Trust test= 1.22D+00 RLast= 1.06D+00 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00947 0.01513 0.02054 0.02074 Eigenvalues --- 0.02103 0.02120 0.02154 0.02162 0.02179 Eigenvalues --- 0.02196 0.02493 0.02709 0.03493 0.06032 Eigenvalues --- 0.06182 0.13451 0.14862 0.15731 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16071 Eigenvalues --- 0.16127 0.16513 0.19985 0.21936 0.22008 Eigenvalues --- 0.22662 0.23962 0.25697 0.31266 0.31958 Eigenvalues --- 0.33785 0.34247 0.34333 0.34512 0.34970 Eigenvalues --- 0.35032 0.35083 0.35188 0.35199 0.35213 Eigenvalues --- 0.36058 0.39102 0.39942 0.41709 0.44241 Eigenvalues --- 0.45539 0.46184 0.46721 0.47939 RFO step: Lambda=-8.90632181D-04 EMin= 1.13615849D-03 Quartic linear search produced a step of 0.07912. Iteration 1 RMS(Cart)= 0.08726435 RMS(Int)= 0.00326907 Iteration 2 RMS(Cart)= 0.00388344 RMS(Int)= 0.00002021 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00001972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64000 -0.00058 -0.00007 -0.00020 -0.00027 2.63973 R2 2.64097 -0.00077 0.00020 -0.00053 -0.00032 2.64065 R3 2.05309 -0.00003 0.00006 -0.00007 -0.00001 2.05308 R4 2.64370 -0.00052 0.00016 -0.00067 -0.00051 2.64319 R5 2.05103 0.00036 -0.00009 0.00034 0.00025 2.05128 R6 2.63715 -0.00058 -0.00002 -0.00020 -0.00023 2.63692 R7 2.05287 -0.00008 0.00004 -0.00002 0.00002 2.05288 R8 2.64570 0.00059 -0.00005 0.00082 0.00078 2.64647 R9 2.05230 0.00059 -0.00014 0.00042 0.00029 2.05258 R10 2.63843 0.00232 -0.00031 0.00224 0.00194 2.64037 R11 2.83423 -0.00251 0.00044 -0.00287 -0.00243 2.83180 R12 2.04595 0.00137 -0.00039 0.00143 0.00104 2.04699 R13 2.76475 0.00706 -0.00094 0.01072 0.00981 2.77456 R14 2.72494 -0.00122 0.00028 -0.00066 -0.00039 2.72455 R15 2.07286 -0.00243 0.00054 -0.00213 -0.00159 2.07127 R16 2.74317 -0.00151 0.00146 -0.00144 0.00000 2.74317 R17 2.85165 -0.00267 0.00003 -0.00298 -0.00296 2.84870 R18 2.06727 -0.00113 0.00023 -0.00093 -0.00070 2.06657 R19 2.06632 0.00035 -0.00028 0.00067 0.00039 2.06672 R20 2.06743 0.00048 -0.00019 -0.00008 -0.00027 2.06716 R21 2.06615 0.00012 -0.00003 0.00014 0.00012 2.06627 A1 2.09987 -0.00048 0.00021 -0.00025 -0.00003 2.09984 A2 2.08973 0.00063 -0.00050 0.00075 0.00024 2.08997 A3 2.09359 -0.00015 0.00029 -0.00051 -0.00022 2.09337 A4 2.09082 0.00024 0.00009 -0.00008 0.00001 2.09083 A5 2.09717 -0.00015 -0.00001 0.00029 0.00028 2.09744 A6 2.09520 -0.00009 -0.00008 -0.00021 -0.00029 2.09491 A7 2.09681 0.00008 0.00009 -0.00026 -0.00018 2.09663 A8 2.09214 0.00030 -0.00037 0.00041 0.00004 2.09218 A9 2.09423 -0.00038 0.00029 -0.00014 0.00015 2.09438 A10 2.09100 0.00130 -0.00072 0.00235 0.00164 2.09264 A11 2.10573 -0.00140 0.00078 -0.00231 -0.00154 2.10419 A12 2.08645 0.00010 -0.00006 -0.00005 -0.00011 2.08634 A13 2.09919 -0.00272 0.00117 -0.00384 -0.00269 2.09649 A14 2.08925 -0.00032 -0.00056 -0.00145 -0.00207 2.08718 A15 2.09455 0.00305 -0.00062 0.00563 0.00495 2.09951 A16 2.08867 0.00158 -0.00084 0.00208 0.00124 2.08991 A17 2.12500 -0.00181 0.00159 -0.00190 -0.00034 2.12465 A18 2.06932 0.00024 -0.00076 0.00007 -0.00073 2.06860 A19 2.14877 -0.00110 0.00195 -0.00143 0.00048 2.14925 A20 2.06336 -0.00043 0.00208 0.00241 0.00446 2.06782 A21 2.00336 0.00009 -0.00120 -0.00131 -0.00254 2.00082 A22 2.03684 0.00098 -0.00090 -0.00283 -0.00375 2.03309 A23 1.95792 0.00188 -0.00177 0.00909 0.00729 1.96521 A24 2.16484 -0.00254 0.00256 -0.00207 0.00045 2.16529 A25 1.99785 0.00463 -0.00326 0.00362 0.00032 1.99817 A26 2.04334 0.00061 0.00087 -0.00111 -0.00025 2.04308 A27 1.92931 0.00246 -0.00405 0.00745 0.00338 1.93269 A28 2.04557 -0.00232 0.00187 -0.00307 -0.00120 2.04437 A29 1.93665 -0.00127 0.00001 -0.00213 -0.00212 1.93453 A30 1.91294 0.00150 -0.00102 0.00091 -0.00012 1.91282 A31 1.90957 0.00272 -0.00144 0.00725 0.00580 1.91537 A32 1.89227 -0.00033 0.00074 -0.00094 -0.00020 1.89207 A33 1.90330 -0.00090 0.00088 -0.00250 -0.00162 1.90168 A34 1.90885 -0.00180 0.00091 -0.00273 -0.00184 1.90702 D1 0.00296 -0.00006 0.00006 -0.00171 -0.00166 0.00130 D2 -3.14078 0.00009 0.00023 0.00266 0.00289 -3.13789 D3 -3.13920 -0.00020 -0.00015 -0.00551 -0.00567 3.13832 D4 0.00025 -0.00005 0.00002 -0.00114 -0.00112 -0.00087 D5 0.00189 -0.00006 0.00027 -0.00034 -0.00006 0.00182 D6 -3.11837 -0.00051 0.00068 -0.01438 -0.01369 -3.13206 D7 -3.13914 0.00008 0.00049 0.00347 0.00395 -3.13518 D8 0.02379 -0.00037 0.00089 -0.01057 -0.00967 0.01412 D9 -0.00665 0.00007 -0.00041 -0.00005 -0.00046 -0.00711 D10 3.13266 0.00018 -0.00012 0.00463 0.00452 3.13718 D11 3.13709 -0.00007 -0.00059 -0.00442 -0.00501 3.13208 D12 -0.00679 0.00003 -0.00029 0.00026 -0.00002 -0.00681 D13 0.00546 0.00003 0.00043 0.00385 0.00430 0.00976 D14 -3.14027 0.00008 0.00046 0.00282 0.00330 -3.13696 D15 -3.13384 -0.00008 0.00014 -0.00084 -0.00069 -3.13454 D16 0.00361 -0.00003 0.00017 -0.00187 -0.00169 0.00192 D17 -0.00059 -0.00015 -0.00010 -0.00593 -0.00603 -0.00662 D18 -3.12068 -0.00059 -0.00002 -0.02395 -0.02393 3.13857 D19 -3.13809 -0.00020 -0.00013 -0.00490 -0.00504 3.14005 D20 0.02501 -0.00064 -0.00005 -0.02293 -0.02294 0.00206 D21 -0.00308 0.00017 -0.00025 0.00416 0.00391 0.00083 D22 3.11786 0.00058 -0.00063 0.01773 0.01711 3.13496 D23 3.11695 0.00056 -0.00033 0.02216 0.02185 3.13880 D24 -0.04530 0.00098 -0.00070 0.03573 0.03504 -0.01026 D25 -1.84687 -0.00150 -0.03247 -0.10871 -0.14115 -1.98801 D26 -3.08308 0.00145 -0.03503 -0.10599 -0.14103 3.05907 D27 0.82590 -0.00126 -0.03313 -0.12244 -0.15556 0.67034 D28 1.31617 -0.00186 -0.03241 -0.12657 -0.15898 1.15719 D29 0.07995 0.00109 -0.03498 -0.12385 -0.15887 -0.07891 D30 -2.29425 -0.00163 -0.03308 -0.14031 -0.17339 -2.46765 D31 2.62300 0.00007 -0.00212 -0.00048 -0.00265 2.62036 D32 -0.09942 0.00105 -0.00544 0.00417 -0.00123 -0.10065 D33 -0.04150 0.00006 -0.00139 0.01311 0.01169 -0.02981 D34 -2.76392 0.00104 -0.00471 0.01776 0.01310 -2.75082 D35 2.52506 -0.00096 -0.00481 -0.00933 -0.01415 2.51091 D36 -1.66878 -0.00119 -0.00454 -0.01124 -0.01580 -1.68459 D37 0.42419 -0.00081 -0.00497 -0.00958 -0.01456 0.40963 D38 1.30821 0.00155 -0.00602 -0.00536 -0.01140 1.29681 D39 -2.88563 0.00131 -0.00575 -0.00728 -0.01305 -2.89868 D40 -0.79266 0.00170 -0.00618 -0.00561 -0.01180 -0.80446 D41 -1.04614 -0.00045 -0.00265 -0.01263 -0.01526 -1.06140 D42 1.04320 -0.00069 -0.00238 -0.01455 -0.01691 1.02629 D43 3.13617 -0.00030 -0.00281 -0.01288 -0.01566 3.12051 Item Value Threshold Converged? Maximum Force 0.007058 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.312481 0.001800 NO RMS Displacement 0.087497 0.001200 NO Predicted change in Energy=-5.169781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512321 -3.860522 1.540910 2 6 0 2.455614 -5.050907 0.812177 3 6 0 3.589418 -5.501978 0.128493 4 6 0 4.771330 -4.761203 0.166909 5 6 0 4.825008 -3.569928 0.901246 6 6 0 3.695367 -3.118369 1.588442 7 6 0 6.099024 -2.781961 0.940860 8 6 0 6.890267 -2.596155 2.163610 9 8 0 6.099064 -1.508668 1.617191 10 6 0 8.386574 -2.413947 2.181484 11 1 0 1.630292 -3.509322 2.069154 12 1 0 1.534456 -5.623882 0.773952 13 1 0 3.547917 -6.429665 -0.435250 14 1 0 5.654690 -5.102700 -0.364917 15 1 0 3.767590 -2.196925 2.153327 16 1 0 6.649700 -2.755704 -0.006467 17 1 0 6.425662 -2.995944 3.069280 18 1 0 8.683660 -1.711494 2.965314 19 1 0 8.870896 -3.375044 2.377267 20 1 0 8.723541 -2.030532 1.214518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396884 0.000000 3 C 2.418560 1.398713 0.000000 4 C 2.793246 2.421330 1.395399 0.000000 5 C 2.417051 2.795579 2.420051 1.400453 0.000000 6 C 1.397372 2.423692 2.797189 2.424326 1.397223 7 C 3.793124 4.294079 3.789004 2.505828 1.498525 8 C 4.599216 5.245791 4.845731 3.628243 2.609040 9 O 4.289728 5.144923 4.945814 3.800682 2.526775 10 C 6.083565 6.633615 6.063285 4.757953 3.957279 11 H 1.086443 2.153516 3.402207 3.879673 3.402042 12 H 2.157286 1.085492 2.157394 3.404419 3.881065 13 H 3.402670 2.156426 1.086339 2.154786 3.405184 14 H 3.879390 3.409153 2.160608 1.086179 2.154282 15 H 2.172167 3.415432 3.880086 3.395419 2.137984 16 H 4.553340 4.850618 4.114069 2.753246 2.194631 17 H 4.289248 5.007861 4.792986 3.778454 2.755344 18 H 6.688249 7.387573 6.954612 5.695448 4.754298 19 H 6.431691 6.812772 6.121670 4.859379 4.311128 20 H 6.483413 6.969322 6.292027 4.916709 4.203146 6 7 8 9 10 6 C 0.000000 7 C 2.511991 0.000000 8 C 3.287994 1.468233 0.000000 9 O 2.893047 1.441770 1.451621 0.000000 10 C 4.780725 2.628207 1.507467 2.524017 0.000000 11 H 2.156030 4.666012 5.339488 4.916992 6.845423 12 H 3.407423 5.379559 6.307376 6.203361 7.696516 13 H 3.883524 4.659139 5.711496 5.910760 6.810720 14 H 3.404722 2.699688 3.768670 4.128352 4.601820 15 H 1.083221 2.692197 3.148110 2.489359 4.624165 16 H 3.376883 1.096066 2.189192 2.120039 2.814366 17 H 3.108436 2.163944 1.093584 2.104095 2.229816 18 H 5.362661 3.453210 2.154440 2.922107 1.093659 19 H 5.241586 3.177780 2.138974 3.426970 1.093895 20 H 5.158075 2.743652 2.140467 2.705987 1.093424 11 12 13 14 15 11 H 0.000000 12 H 2.481551 0.000000 13 H 4.298573 2.483039 0.000000 14 H 4.965817 4.306389 2.490839 0.000000 15 H 2.509485 4.316665 4.966395 4.283250 0.000000 16 H 5.483667 5.916183 4.827309 2.574281 3.644653 17 H 4.925381 6.008202 5.688022 4.102016 2.922797 18 H 7.333846 8.439192 7.758920 5.636078 5.006267 19 H 7.248400 7.839084 6.750931 4.566000 5.242312 20 H 7.295985 8.049174 6.990078 4.620680 5.046830 16 17 18 19 20 16 H 0.000000 17 H 3.093239 0.000000 18 H 3.749513 2.599842 0.000000 19 H 3.316546 2.569391 1.774332 0.000000 20 H 2.513463 3.106833 1.780073 1.783651 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277673 -1.199929 -0.241719 2 6 0 -3.056973 -0.041007 -0.271307 3 6 0 -2.460804 1.203456 -0.042629 4 6 0 -1.093407 1.286842 0.222725 5 6 0 -0.315016 0.122918 0.248371 6 6 0 -0.906638 -1.121479 0.016657 7 6 0 1.153496 0.220986 0.530206 8 6 0 2.184938 -0.109182 -0.461169 9 8 0 1.912776 -0.998444 0.653436 10 6 0 3.547407 0.534177 -0.508337 11 1 0 -2.742114 -2.166433 -0.416428 12 1 0 -4.122432 -0.104863 -0.468825 13 1 0 -3.064917 2.105932 -0.069412 14 1 0 -0.623980 2.249127 0.405564 15 1 0 -0.279162 -2.004231 0.036420 16 1 0 1.424570 0.964394 1.288642 17 1 0 1.798901 -0.528704 -1.394391 18 1 0 4.309437 -0.190039 -0.809850 19 1 0 3.541883 1.352306 -1.234449 20 1 0 3.803616 0.929371 0.478453 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6760894 0.7583311 0.6708814 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4735926618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.4602388854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.277673 -1.199929 -0.241719 2 C 2 1.9255 1.100 -3.056973 -0.041007 -0.271307 3 C 3 1.9255 1.100 -2.460804 1.203456 -0.042629 4 C 4 1.9255 1.100 -1.093407 1.286842 0.222725 5 C 5 1.9255 1.100 -0.315016 0.122918 0.248371 6 C 6 1.9255 1.100 -0.906638 -1.121479 0.016657 7 C 7 1.9255 1.100 1.153496 0.220986 0.530206 8 C 8 1.9255 1.100 2.184938 -0.109182 -0.461169 9 O 9 1.7500 1.100 1.912776 -0.998444 0.653436 10 C 10 1.9255 1.100 3.547407 0.534177 -0.508337 11 H 11 1.4430 1.100 -2.742114 -2.166433 -0.416428 12 H 12 1.4430 1.100 -4.122432 -0.104863 -0.468825 13 H 13 1.4430 1.100 -3.064917 2.105932 -0.069412 14 H 14 1.4430 1.100 -0.623980 2.249127 0.405564 15 H 15 1.4430 1.100 -0.279162 -2.004231 0.036420 16 H 16 1.4430 1.100 1.424570 0.964394 1.288642 17 H 17 1.4430 1.100 1.798901 -0.528704 -1.394391 18 H 18 1.4430 1.100 4.309437 -0.190039 -0.809850 19 H 19 1.4430 1.100 3.541883 1.352306 -1.234449 20 H 20 1.4430 1.100 3.803616 0.929371 0.478453 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.70D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.026069 0.000194 -0.004076 Ang= 3.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208165321. 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= 7951152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1618. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1622 1481. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1618. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 783 368. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.199908995 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0097 D1PCM: C-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 -0.000471328 0.000944228 0.000732083 2 6 0.001266519 0.000348407 -0.000223631 3 6 -0.000134728 -0.000413936 -0.000097981 4 6 -0.001964859 0.000610258 0.000938316 5 6 0.004931291 0.004713498 0.000571266 6 6 -0.001329306 -0.004264795 0.000020335 7 6 0.001148090 0.000783242 -0.010162521 8 6 -0.005188457 0.004505494 0.008927573 9 8 0.001030260 -0.003844463 -0.000533828 10 6 -0.004540102 -0.001518678 -0.002535061 11 1 0.000263489 0.000251300 0.000172593 12 1 -0.000242515 -0.000132780 0.000101988 13 1 0.000296482 0.000223139 -0.000172546 14 1 -0.000018068 -0.000485338 -0.000755270 15 1 -0.001193455 0.001382986 0.000118615 16 1 -0.000818486 -0.002059218 0.001868864 17 1 0.004223077 -0.001335637 0.000525315 18 1 -0.000131287 0.000291823 0.000246020 19 1 0.001347254 -0.000014084 -0.000196534 20 1 0.001526130 0.000014552 0.000454405 ------------------------------------------------------------------- Cartesian Forces: Max 0.010162521 RMS 0.002551404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004462221 RMS 0.001205526 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.16D-04 DEPred=-5.17D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.1524D+00 1.1645D+00 Trust test= 1.58D+00 RLast= 3.88D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00941 0.01470 0.01876 0.02064 Eigenvalues --- 0.02076 0.02123 0.02155 0.02167 0.02182 Eigenvalues --- 0.02206 0.02234 0.02710 0.03437 0.06034 Eigenvalues --- 0.06132 0.11687 0.13760 0.14841 0.15849 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16139 0.16277 0.16772 0.21844 0.21984 Eigenvalues --- 0.22091 0.23244 0.25368 0.30573 0.31858 Eigenvalues --- 0.33097 0.34223 0.34248 0.34401 0.34872 Eigenvalues --- 0.35046 0.35124 0.35186 0.35200 0.35237 Eigenvalues --- 0.35285 0.36262 0.39531 0.41704 0.42112 Eigenvalues --- 0.45095 0.46130 0.46360 0.47043 RFO step: Lambda=-1.10795791D-03 EMin= 9.20276050D-04 Quartic linear search produced a step of 1.19206. Iteration 1 RMS(Cart)= 0.06880186 RMS(Int)= 0.00201485 Iteration 2 RMS(Cart)= 0.00270597 RMS(Int)= 0.00015435 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00015433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63973 -0.00022 -0.00033 0.00062 0.00025 2.63998 R2 2.64065 -0.00108 -0.00039 -0.00413 -0.00450 2.63616 R3 2.05308 -0.00005 -0.00001 -0.00046 -0.00047 2.05261 R4 2.64319 -0.00045 -0.00061 -0.00243 -0.00309 2.64009 R5 2.05128 0.00027 0.00030 0.00091 0.00121 2.05249 R6 2.63692 -0.00042 -0.00027 0.00023 -0.00006 2.63687 R7 2.05288 -0.00011 0.00002 -0.00047 -0.00045 2.05243 R8 2.64647 0.00024 0.00093 0.00054 0.00150 2.64797 R9 2.05258 0.00051 0.00034 0.00171 0.00205 2.05463 R10 2.64037 0.00181 0.00232 0.00503 0.00740 2.64777 R11 2.83180 -0.00289 -0.00290 -0.01222 -0.01511 2.81669 R12 2.04699 0.00116 0.00124 0.00473 0.00598 2.05297 R13 2.77456 0.00436 0.01169 0.01564 0.02753 2.80208 R14 2.72455 -0.00131 -0.00047 -0.00306 -0.00358 2.72097 R15 2.07127 -0.00208 -0.00190 -0.00747 -0.00937 2.06190 R16 2.74317 -0.00175 0.00000 -0.01605 -0.01620 2.72696 R17 2.84870 -0.00195 -0.00352 -0.00567 -0.00919 2.83950 R18 2.06657 -0.00087 -0.00083 -0.00347 -0.00430 2.06228 R19 2.06672 0.00033 0.00047 0.00241 0.00288 2.06959 R20 2.06716 0.00057 -0.00032 0.00221 0.00189 2.06905 R21 2.06627 0.00008 0.00014 0.00035 0.00049 2.06677 A1 2.09984 -0.00049 -0.00003 -0.00289 -0.00290 2.09694 A2 2.08997 0.00064 0.00029 0.00556 0.00583 2.09580 A3 2.09337 -0.00015 -0.00026 -0.00265 -0.00293 2.09044 A4 2.09083 0.00017 0.00001 -0.00038 -0.00042 2.09040 A5 2.09744 -0.00016 0.00033 -0.00059 -0.00024 2.09720 A6 2.09491 -0.00001 -0.00034 0.00096 0.00064 2.09555 A7 2.09663 0.00004 -0.00022 -0.00073 -0.00099 2.09564 A8 2.09218 0.00035 0.00004 0.00383 0.00388 2.09606 A9 2.09438 -0.00039 0.00018 -0.00309 -0.00290 2.09148 A10 2.09264 0.00101 0.00195 0.00752 0.00953 2.10217 A11 2.10419 -0.00116 -0.00183 -0.00900 -0.01087 2.09332 A12 2.08634 0.00015 -0.00013 0.00152 0.00135 2.08769 A13 2.09649 -0.00217 -0.00321 -0.01335 -0.01662 2.07988 A14 2.08718 0.00026 -0.00247 0.00678 0.00403 2.09121 A15 2.09951 0.00191 0.00591 0.00660 0.01222 2.11172 A16 2.08991 0.00143 0.00148 0.00990 0.01135 2.10126 A17 2.12465 -0.00178 -0.00041 -0.01693 -0.01753 2.10713 A18 2.06860 0.00035 -0.00087 0.00710 0.00604 2.07463 A19 2.14925 -0.00168 0.00057 -0.02134 -0.02093 2.12832 A20 2.06782 -0.00101 0.00531 -0.02036 -0.01534 2.05247 A21 2.00082 0.00062 -0.00303 0.01281 0.00969 2.01050 A22 2.03309 0.00113 -0.00447 0.00903 0.00452 2.03762 A23 1.96521 0.00166 0.00869 0.02012 0.02864 1.99386 A24 2.16529 -0.00285 0.00054 -0.02725 -0.02703 2.13826 A25 1.99817 0.00446 0.00039 0.03261 0.03259 2.03076 A26 2.04308 0.00035 -0.00030 -0.00681 -0.00727 2.03582 A27 1.93269 0.00215 0.00403 0.04315 0.04712 1.97982 A28 2.04437 -0.00189 -0.00143 -0.01846 -0.01995 2.02442 A29 1.93453 -0.00104 -0.00253 -0.00511 -0.00760 1.92693 A30 1.91282 0.00152 -0.00014 0.01224 0.01199 1.92481 A31 1.91537 0.00212 0.00691 0.01769 0.02450 1.93987 A32 1.89207 -0.00041 -0.00023 -0.00666 -0.00686 1.88521 A33 1.90168 -0.00073 -0.00193 -0.00907 -0.01095 1.89073 A34 1.90702 -0.00154 -0.00219 -0.00965 -0.01209 1.89493 D1 0.00130 -0.00008 -0.00198 -0.00539 -0.00739 -0.00609 D2 -3.13789 0.00001 0.00344 -0.00501 -0.00157 -3.13946 D3 3.13832 -0.00011 -0.00675 -0.00078 -0.00753 3.13079 D4 -0.00087 -0.00003 -0.00133 -0.00040 -0.00171 -0.00258 D5 0.00182 -0.00005 -0.00007 -0.00232 -0.00247 -0.00064 D6 -3.13206 -0.00034 -0.01632 -0.01349 -0.02965 3.12148 D7 -3.13518 -0.00001 0.00471 -0.00696 -0.00235 -3.13754 D8 0.01412 -0.00031 -0.01153 -0.01813 -0.02953 -0.01541 D9 -0.00711 0.00014 -0.00055 0.01091 0.01036 0.00325 D10 3.13718 0.00016 0.00539 0.00769 0.01314 -3.13286 D11 3.13208 0.00006 -0.00597 0.01053 0.00455 3.13662 D12 -0.00681 0.00008 -0.00003 0.00731 0.00732 0.00051 D13 0.00976 -0.00007 0.00513 -0.00863 -0.00342 0.00634 D14 -3.13696 0.00005 0.00394 -0.00112 0.00291 -3.13405 D15 -3.13454 -0.00009 -0.00082 -0.00540 -0.00618 -3.14072 D16 0.00192 0.00003 -0.00201 0.00211 0.00015 0.00207 D17 -0.00662 -0.00005 -0.00719 0.00091 -0.00633 -0.01295 D18 3.13857 -0.00033 -0.02853 -0.01094 -0.03918 3.09939 D19 3.14005 -0.00016 -0.00601 -0.00649 -0.01260 3.12745 D20 0.00206 -0.00044 -0.02735 -0.01835 -0.04546 -0.04339 D21 0.00083 0.00011 0.00466 0.00455 0.00927 0.01010 D22 3.13496 0.00039 0.02039 0.01525 0.03584 -3.11238 D23 3.13880 0.00038 0.02605 0.01649 0.04250 -3.10189 D24 -0.01026 0.00066 0.04177 0.02720 0.06907 0.05881 D25 -1.98801 -0.00148 -0.16825 0.05882 -0.10911 -2.09712 D26 3.05907 0.00136 -0.16812 0.08825 -0.07990 2.97917 D27 0.67034 -0.00098 -0.18544 0.06326 -0.12201 0.54833 D28 1.15719 -0.00175 -0.18951 0.04698 -0.14251 1.01468 D29 -0.07891 0.00109 -0.18938 0.07641 -0.11331 -0.19222 D30 -2.46765 -0.00124 -0.20670 0.05142 -0.15541 -2.62306 D31 2.62036 0.00017 -0.00315 0.01896 0.01539 2.63575 D32 -0.10065 0.00119 -0.00147 0.05672 0.05557 -0.04508 D33 -0.02981 -0.00019 0.01393 0.01369 0.02732 -0.00249 D34 -2.75082 0.00083 0.01562 0.05146 0.06750 -2.68332 D35 2.51091 -0.00075 -0.01687 0.02351 0.00646 2.51737 D36 -1.68459 -0.00093 -0.01884 0.01989 0.00080 -1.68378 D37 0.40963 -0.00057 -0.01736 0.02655 0.00909 0.41873 D38 1.29681 0.00127 -0.01358 0.03674 0.02305 1.31987 D39 -2.89868 0.00109 -0.01555 0.03312 0.01740 -2.88128 D40 -0.80446 0.00145 -0.01407 0.03978 0.02569 -0.77877 D41 -1.06140 -0.00042 -0.01818 -0.00412 -0.02204 -1.08344 D42 1.02629 -0.00060 -0.02015 -0.00774 -0.02770 0.99859 D43 3.12051 -0.00024 -0.01867 -0.00108 -0.01941 3.10110 Item Value Threshold Converged? Maximum Force 0.004462 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.225623 0.001800 NO RMS Displacement 0.068404 0.001200 NO Predicted change in Energy=-1.081171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550937 -3.879851 1.590993 2 6 0 2.467470 -5.057398 0.843949 3 6 0 3.568502 -5.485140 0.097899 4 6 0 4.748335 -4.740138 0.102647 5 6 0 4.842526 -3.564240 0.858878 6 6 0 3.731681 -3.137021 1.598268 7 6 0 6.126561 -2.808265 0.896744 8 6 0 6.855803 -2.563570 2.164428 9 8 0 6.117018 -1.507829 1.514820 10 6 0 8.349065 -2.405675 2.219638 11 1 0 1.694671 -3.537323 2.164844 12 1 0 1.547623 -5.634901 0.836527 13 1 0 3.506706 -6.395493 -0.491212 14 1 0 5.601544 -5.071284 -0.484312 15 1 0 3.801029 -2.210260 2.160882 16 1 0 6.727664 -2.867983 -0.011898 17 1 0 6.379568 -2.929396 3.075653 18 1 0 8.627095 -1.666750 2.978658 19 1 0 8.821829 -3.357148 2.484179 20 1 0 8.746763 -2.075186 1.255914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397018 0.000000 3 C 2.416965 1.397078 0.000000 4 C 2.789951 2.419200 1.395369 0.000000 5 C 2.426311 2.805465 2.427362 1.401248 0.000000 6 C 1.394993 2.419726 2.791307 2.416703 1.401139 7 C 3.796757 4.295385 3.787806 2.502445 1.490529 8 C 4.537983 5.217309 4.859266 3.664671 2.599824 9 O 4.283599 5.135047 4.931693 3.783563 2.506674 10 C 6.015536 6.596765 6.069487 4.785042 3.935702 11 H 1.086196 2.156991 3.402572 3.876117 3.408117 12 H 2.157790 1.086132 2.156838 3.403489 3.891597 13 H 3.402577 2.157120 1.086100 2.152791 3.409275 14 H 3.877191 3.403952 2.154880 1.087265 2.156722 15 H 2.162183 3.408648 3.877474 3.396175 2.147834 16 H 4.586740 4.865723 4.103885 2.726872 2.190152 17 H 4.214972 4.981305 4.827105 3.844278 2.771212 18 H 6.613858 7.348091 6.961913 5.723804 4.734648 19 H 6.355713 6.779313 6.149808 4.917084 4.303411 20 H 6.461992 6.963679 6.307390 4.941601 4.197378 6 7 8 9 10 6 C 0.000000 7 C 2.517074 0.000000 8 C 3.226379 1.482799 0.000000 9 O 2.889820 1.439877 1.443047 0.000000 10 C 4.716058 2.617566 1.502601 2.506977 0.000000 11 H 2.151897 4.667039 5.252188 4.909025 6.750155 12 H 3.404374 5.381465 6.274804 6.194527 7.655097 13 H 3.877394 4.653844 5.740428 5.892975 6.834896 14 H 3.402190 2.702630 3.857152 4.118307 4.686757 15 H 1.086384 2.713624 3.075140 2.504917 4.552611 16 H 3.411880 1.091110 2.201246 2.133958 2.796859 17 H 3.039256 2.196891 1.091311 2.127437 2.210422 18 H 5.294548 3.448201 2.145863 2.910080 1.095181 19 H 5.171354 3.175798 2.144123 3.416964 1.094892 20 H 5.137679 2.744425 2.153984 2.702682 1.093686 11 12 13 14 15 11 H 0.000000 12 H 2.487143 0.000000 13 H 4.302005 2.485840 0.000000 14 H 4.963338 4.300762 2.478291 0.000000 15 H 2.489549 4.308122 4.963507 4.292361 0.000000 16 H 5.524241 5.933673 4.800796 2.519098 3.703885 17 H 4.811176 5.973368 5.743665 4.226861 2.828927 18 H 7.226329 8.393680 7.785846 5.721623 4.924944 19 H 7.136584 7.798525 6.806984 4.703237 5.160262 20 H 7.259201 8.042081 7.012539 4.679465 5.029662 16 17 18 19 20 16 H 0.000000 17 H 3.107718 0.000000 18 H 3.740885 2.579740 0.000000 19 H 3.294725 2.549010 1.771969 0.000000 20 H 2.512496 3.105597 1.774538 1.776990 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236911 -1.225736 -0.241308 2 6 0 -3.043709 -0.086684 -0.298703 3 6 0 -2.484344 1.172086 -0.065393 4 6 0 -1.123628 1.290525 0.220055 5 6 0 -0.306526 0.153178 0.267802 6 6 0 -0.875919 -1.106752 0.040741 7 6 0 1.154995 0.300670 0.520548 8 6 0 2.170691 -0.166789 -0.453381 9 8 0 1.914221 -0.898359 0.763752 10 6 0 3.522966 0.475736 -0.581139 11 1 0 -2.668538 -2.207776 -0.411947 12 1 0 -4.103786 -0.179217 -0.516324 13 1 0 -3.108319 2.060356 -0.100682 14 1 0 -0.691961 2.270529 0.408203 15 1 0 -0.243447 -1.987628 0.106054 16 1 0 1.433964 1.143824 1.154416 17 1 0 1.791528 -0.664931 -1.347277 18 1 0 4.284273 -0.278475 -0.806968 19 1 0 3.519882 1.208024 -1.395101 20 1 0 3.806940 0.984762 0.344280 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6615068 0.7600335 0.6779571 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0907607926 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0773461283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.236911 -1.225736 -0.241308 2 C 2 1.9255 1.100 -3.043709 -0.086684 -0.298703 3 C 3 1.9255 1.100 -2.484344 1.172086 -0.065393 4 C 4 1.9255 1.100 -1.123628 1.290525 0.220055 5 C 5 1.9255 1.100 -0.306526 0.153178 0.267802 6 C 6 1.9255 1.100 -0.875919 -1.106752 0.040741 7 C 7 1.9255 1.100 1.154995 0.300670 0.520548 8 C 8 1.9255 1.100 2.170691 -0.166789 -0.453381 9 O 9 1.7500 1.100 1.914221 -0.898359 0.763752 10 C 10 1.9255 1.100 3.522966 0.475736 -0.581139 11 H 11 1.4430 1.100 -2.668538 -2.207776 -0.411947 12 H 12 1.4430 1.100 -4.103786 -0.179217 -0.516324 13 H 13 1.4430 1.100 -3.108319 2.060356 -0.100682 14 H 14 1.4430 1.100 -0.691961 2.270529 0.408203 15 H 15 1.4430 1.100 -0.243447 -1.987628 0.106054 16 H 16 1.4430 1.100 1.433964 1.143824 1.154416 17 H 17 1.4430 1.100 1.791528 -0.664931 -1.347277 18 H 18 1.4430 1.100 4.284273 -0.278475 -0.806968 19 H 19 1.4430 1.100 3.519882 1.208024 -1.395101 20 H 20 1.4430 1.100 3.806940 0.984762 0.344280 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.025320 -0.000125 -0.003403 Ang= 2.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208165635. 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= 7951152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1600. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 783 369. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1614. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 847 329. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.200830380 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0096 D1PCM: C-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 0.000246155 -0.000020291 -0.000267490 2 6 -0.000691983 -0.000461260 -0.000112794 3 6 0.000038419 0.000289620 0.000008133 4 6 0.000417206 0.000343177 -0.000525966 5 6 -0.001460241 -0.000757626 0.000837266 6 6 0.000430453 0.001227547 0.000423256 7 6 0.001255568 -0.000145611 0.002336764 8 6 -0.002658476 0.000414362 -0.003188646 9 8 0.000489695 -0.000306045 0.000205802 10 6 0.001768110 0.000342475 0.000302907 11 1 0.000000645 0.000021496 -0.000054854 12 1 0.000071789 0.000021381 0.000068293 13 1 0.000088724 0.000018538 0.000010101 14 1 0.000048193 -0.000068683 0.000111300 15 1 0.000434687 -0.000895931 -0.000048183 16 1 0.000473246 0.000063501 -0.000443826 17 1 -0.000569448 0.000006797 0.000206678 18 1 0.000191029 -0.000121186 0.000052570 19 1 0.000004860 -0.000055828 0.000178296 20 1 -0.000578632 0.000083568 -0.000099607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188646 RMS 0.000787542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002214320 RMS 0.000386931 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -9.21D-04 DEPred=-1.08D-03 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.1524D+00 1.0665D+00 Trust test= 8.52D-01 RLast= 3.55D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00935 0.01511 0.02052 0.02075 Eigenvalues --- 0.02090 0.02122 0.02155 0.02168 0.02182 Eigenvalues --- 0.02203 0.02227 0.02740 0.03417 0.05943 Eigenvalues --- 0.06034 0.11812 0.14197 0.14786 0.15936 Eigenvalues --- 0.15999 0.16000 0.16000 0.16014 0.16034 Eigenvalues --- 0.16183 0.16259 0.16807 0.21858 0.22015 Eigenvalues --- 0.22175 0.23271 0.25342 0.30843 0.31915 Eigenvalues --- 0.33271 0.34245 0.34265 0.34408 0.35009 Eigenvalues --- 0.35053 0.35138 0.35187 0.35201 0.35252 Eigenvalues --- 0.35435 0.36357 0.39645 0.41672 0.42525 Eigenvalues --- 0.45109 0.46136 0.46341 0.47064 RFO step: Lambda=-5.39697613D-04 EMin= 9.41737619D-04 Quartic linear search produced a step of -0.01662. Iteration 1 RMS(Cart)= 0.11405310 RMS(Int)= 0.00925591 Iteration 2 RMS(Cart)= 0.01793177 RMS(Int)= 0.00013373 Iteration 3 RMS(Cart)= 0.00019458 RMS(Int)= 0.00000355 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63998 0.00034 0.00000 0.00075 0.00074 2.64072 R2 2.63616 0.00024 0.00007 0.00015 0.00022 2.63638 R3 2.05261 -0.00002 0.00001 0.00005 0.00005 2.05267 R4 2.64009 0.00022 0.00005 0.00054 0.00059 2.64069 R5 2.05249 -0.00007 -0.00002 -0.00031 -0.00033 2.05216 R6 2.63687 0.00004 0.00000 -0.00001 0.00000 2.63686 R7 2.05243 -0.00002 0.00001 -0.00003 -0.00002 2.05241 R8 2.64797 -0.00021 -0.00002 -0.00045 -0.00047 2.64750 R9 2.05463 0.00000 -0.00003 -0.00012 -0.00015 2.05448 R10 2.64777 -0.00064 -0.00012 -0.00097 -0.00110 2.64667 R11 2.81669 0.00046 0.00025 -0.00092 -0.00067 2.81602 R12 2.05297 -0.00076 -0.00010 -0.00225 -0.00235 2.05062 R13 2.80208 -0.00221 -0.00046 -0.00546 -0.00591 2.79617 R14 2.72097 -0.00012 0.00006 0.00088 0.00094 2.72191 R15 2.06190 0.00063 0.00016 0.00181 0.00197 2.06386 R16 2.72696 -0.00086 0.00027 0.00013 0.00039 2.72736 R17 2.83950 0.00142 0.00015 0.00240 0.00256 2.84206 R18 2.06228 0.00042 0.00007 0.00134 0.00141 2.06369 R19 2.06959 0.00000 -0.00005 -0.00034 -0.00039 2.06921 R20 2.06905 0.00009 -0.00003 -0.00014 -0.00017 2.06888 R21 2.06677 -0.00009 -0.00001 -0.00028 -0.00029 2.06648 A1 2.09694 0.00022 0.00005 0.00141 0.00146 2.09840 A2 2.09580 -0.00011 -0.00010 -0.00129 -0.00138 2.09442 A3 2.09044 -0.00011 0.00005 -0.00012 -0.00007 2.09037 A4 2.09040 -0.00034 0.00001 -0.00096 -0.00095 2.08945 A5 2.09720 0.00015 0.00000 0.00044 0.00045 2.09765 A6 2.09555 0.00020 -0.00001 0.00052 0.00051 2.09606 A7 2.09564 0.00012 0.00002 0.00074 0.00076 2.09640 A8 2.09606 0.00003 -0.00006 -0.00041 -0.00047 2.09558 A9 2.09148 -0.00015 0.00005 -0.00034 -0.00030 2.09118 A10 2.10217 -0.00022 -0.00016 -0.00184 -0.00200 2.10017 A11 2.09332 0.00012 0.00018 0.00138 0.00156 2.09488 A12 2.08769 0.00010 -0.00002 0.00046 0.00044 2.08813 A13 2.07988 0.00057 0.00028 0.00315 0.00343 2.08330 A14 2.09121 -0.00024 -0.00007 -0.00240 -0.00246 2.08874 A15 2.11172 -0.00033 -0.00020 -0.00076 -0.00096 2.11076 A16 2.10126 -0.00034 -0.00019 -0.00250 -0.00269 2.09857 A17 2.10713 0.00050 0.00029 0.00541 0.00570 2.11283 A18 2.07463 -0.00015 -0.00010 -0.00290 -0.00300 2.07163 A19 2.12832 -0.00026 0.00035 0.00350 0.00385 2.13216 A20 2.05247 -0.00002 0.00026 0.00351 0.00377 2.05624 A21 2.01050 0.00018 -0.00016 -0.00205 -0.00221 2.00829 A22 2.03762 0.00015 -0.00008 -0.00113 -0.00121 2.03641 A23 1.99386 -0.00027 -0.00048 -0.00356 -0.00404 1.98982 A24 2.13826 -0.00002 0.00045 0.00556 0.00601 2.14427 A25 2.03076 -0.00038 -0.00054 -0.00867 -0.00922 2.02154 A26 2.03582 -0.00045 0.00012 0.00048 0.00060 2.03641 A27 1.97982 -0.00015 -0.00078 -0.00809 -0.00887 1.97095 A28 2.02442 0.00038 0.00033 0.00520 0.00554 2.02996 A29 1.92693 0.00041 0.00013 0.00098 0.00110 1.92803 A30 1.92481 0.00007 -0.00020 -0.00103 -0.00123 1.92358 A31 1.93987 -0.00088 -0.00041 -0.00535 -0.00576 1.93410 A32 1.88521 -0.00018 0.00011 0.00065 0.00076 1.88597 A33 1.89073 0.00021 0.00018 0.00186 0.00204 1.89277 A34 1.89493 0.00040 0.00020 0.00315 0.00335 1.89828 D1 -0.00609 0.00002 0.00012 -0.00122 -0.00110 -0.00719 D2 -3.13946 -0.00005 0.00003 -0.00139 -0.00136 -3.14082 D3 3.13079 0.00007 0.00013 -0.00055 -0.00043 3.13037 D4 -0.00258 -0.00001 0.00003 -0.00071 -0.00069 -0.00326 D5 -0.00064 0.00004 0.00004 0.00181 0.00185 0.00120 D6 3.12148 0.00020 0.00049 0.00204 0.00253 3.12401 D7 -3.13754 0.00000 0.00004 0.00114 0.00117 -3.13636 D8 -0.01541 0.00015 0.00049 0.00137 0.00186 -0.01356 D9 0.00325 -0.00003 -0.00017 -0.00024 -0.00042 0.00283 D10 -3.13286 -0.00005 -0.00022 0.00164 0.00142 -3.13144 D11 3.13662 0.00004 -0.00008 -0.00008 -0.00015 3.13647 D12 0.00051 0.00002 -0.00012 0.00181 0.00168 0.00220 D13 0.00634 -0.00002 0.00006 0.00113 0.00118 0.00753 D14 -3.13405 0.00000 -0.00005 0.00348 0.00343 -3.13062 D15 -3.14072 0.00000 0.00010 -0.00075 -0.00065 -3.14137 D16 0.00207 0.00002 0.00000 0.00160 0.00160 0.00367 D17 -0.01295 0.00008 0.00011 -0.00059 -0.00048 -0.01343 D18 3.09939 0.00023 0.00065 -0.00096 -0.00031 3.09908 D19 3.12745 0.00005 0.00021 -0.00293 -0.00272 3.12473 D20 -0.04339 0.00021 0.00076 -0.00330 -0.00255 -0.04594 D21 0.01010 -0.00009 -0.00015 -0.00088 -0.00103 0.00907 D22 -3.11238 -0.00025 -0.00060 -0.00120 -0.00180 -3.11418 D23 -3.10189 -0.00025 -0.00071 -0.00047 -0.00118 -3.10307 D24 0.05881 -0.00041 -0.00115 -0.00079 -0.00194 0.05687 D25 -2.09712 -0.00048 0.00181 -0.22807 -0.22626 -2.32338 D26 2.97917 -0.00056 0.00133 -0.23213 -0.23081 2.74836 D27 0.54833 -0.00030 0.00203 -0.22783 -0.22580 0.32253 D28 1.01468 -0.00031 0.00237 -0.22839 -0.22602 0.78866 D29 -0.19222 -0.00039 0.00188 -0.23245 -0.23057 -0.42279 D30 -2.62306 -0.00012 0.00258 -0.22814 -0.22556 -2.84862 D31 2.63575 0.00011 -0.00026 -0.00216 -0.00243 2.63332 D32 -0.04508 0.00007 -0.00092 -0.00833 -0.00924 -0.05432 D33 -0.00249 -0.00009 -0.00045 -0.00220 -0.00266 -0.00515 D34 -2.68332 -0.00012 -0.00112 -0.00836 -0.00947 -2.69279 D35 2.51737 0.00020 -0.00011 -0.01684 -0.01696 2.50041 D36 -1.68378 0.00027 -0.00001 -0.01607 -0.01609 -1.69987 D37 0.41873 0.00024 -0.00015 -0.01631 -0.01647 0.40226 D38 1.31987 -0.00030 -0.00038 -0.02052 -0.02091 1.29896 D39 -2.88128 -0.00023 -0.00029 -0.01975 -0.02005 -2.90133 D40 -0.77877 -0.00025 -0.00043 -0.01999 -0.02042 -0.79919 D41 -1.08344 0.00005 0.00037 -0.01408 -0.01370 -1.09715 D42 0.99859 0.00012 0.00046 -0.01331 -0.01284 0.98575 D43 3.10110 0.00009 0.00032 -0.01355 -0.01322 3.08789 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.421341 0.001800 NO RMS Displacement 0.129893 0.001200 NO Predicted change in Energy=-3.539664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606858 -3.926254 1.666127 2 6 0 2.460365 -5.048881 0.846977 3 6 0 3.515503 -5.446580 0.021616 4 6 0 4.711243 -4.727383 0.018377 5 6 0 4.866245 -3.608698 0.847419 6 6 0 3.803654 -3.209308 1.667755 7 6 0 6.167977 -2.883798 0.872660 8 6 0 6.827587 -2.493090 2.138237 9 8 0 6.165023 -1.512218 1.312473 10 6 0 8.319756 -2.363860 2.274642 11 1 0 1.785975 -3.606862 2.301756 12 1 0 1.528217 -5.606020 0.845727 13 1 0 3.404484 -6.312636 -0.624305 14 1 0 5.527574 -5.032000 -0.631841 15 1 0 3.926370 -2.326237 2.286346 16 1 0 6.820743 -3.075048 0.018194 17 1 0 6.276005 -2.721891 3.052564 18 1 0 8.572918 -1.527824 2.934888 19 1 0 8.740584 -3.277335 2.707143 20 1 0 8.785307 -2.188924 1.300746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397411 0.000000 3 C 2.416908 1.397391 0.000000 4 C 2.790220 2.419998 1.395367 0.000000 5 C 2.424037 2.803995 2.425751 1.400997 0.000000 6 C 1.395111 2.421184 2.792525 2.418413 1.400559 7 C 3.794453 4.293557 3.785201 2.500136 1.490175 8 C 4.482343 5.222264 4.916614 3.736949 2.599549 9 O 4.314299 5.142875 4.915839 3.758384 2.509647 10 C 5.953870 6.601517 6.136785 4.868094 3.938696 11 H 1.086225 2.156525 3.402186 3.876413 3.406342 12 H 2.158272 1.085959 2.157288 3.404140 3.889953 13 H 3.402515 2.157107 1.086090 2.152600 3.407932 14 H 3.877359 3.405138 2.155763 1.087185 2.156700 15 H 2.164680 3.410828 3.877416 3.394881 2.144431 16 H 4.604026 4.857550 4.068019 2.679589 2.189168 17 H 4.103088 4.983834 4.922494 3.959390 2.763424 18 H 6.554090 7.356665 7.030025 5.801358 4.735714 19 H 6.255190 6.785260 6.262520 5.056451 4.310322 20 H 6.428457 6.956303 6.326083 4.968525 4.192888 6 7 8 9 10 6 C 0.000000 7 C 2.515583 0.000000 8 C 3.143006 1.479670 0.000000 9 O 2.929574 1.440374 1.443255 0.000000 10 C 4.634466 2.620313 1.503954 2.508772 0.000000 11 H 2.151984 4.665521 5.165760 4.954016 6.651022 12 H 3.405522 5.379461 6.280465 6.202987 7.660183 13 H 3.878598 4.651314 5.825651 5.866489 6.939497 14 H 3.403271 2.699706 3.976108 4.071310 4.833518 15 H 1.085140 2.708170 2.909782 2.573445 4.393563 16 H 3.441206 1.092150 2.198478 2.132502 2.800783 17 H 2.875376 2.188576 1.092056 2.122155 2.215913 18 H 5.213338 3.446040 2.147690 2.903521 1.094976 19 H 5.045615 3.184102 2.144355 3.419687 1.094802 20 H 5.098308 2.741628 2.150948 2.706282 1.093533 11 12 13 14 15 11 H 0.000000 12 H 2.486582 0.000000 13 H 4.301467 2.486098 0.000000 14 H 4.963525 4.302043 2.479435 0.000000 15 H 2.494300 4.310859 4.963430 4.289618 0.000000 16 H 5.553950 5.924649 4.750326 2.434028 3.752682 17 H 4.637591 5.977443 5.887142 4.412663 2.502881 18 H 7.126420 8.403815 7.891451 5.854479 4.759042 19 H 6.974204 7.804223 6.984666 4.954907 4.925273 20 H 7.211326 8.034236 7.047275 4.736116 4.959792 16 17 18 19 20 16 H 0.000000 17 H 3.103040 0.000000 18 H 3.737797 2.591420 0.000000 19 H 3.310160 2.549899 1.772222 0.000000 20 H 2.507921 3.106368 1.775552 1.778930 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186206 -1.271539 -0.205928 2 6 0 -3.044412 -0.171060 -0.277934 3 6 0 -2.535558 1.117386 -0.094418 4 6 0 -1.175622 1.303896 0.156257 5 6 0 -0.310011 0.203968 0.216833 6 6 0 -0.825414 -1.086174 0.039472 7 6 0 1.148214 0.423627 0.431199 8 6 0 2.176001 -0.256835 -0.387365 9 8 0 1.919478 -0.665635 0.972805 10 6 0 3.525303 0.345022 -0.668486 11 1 0 -2.578600 -2.275834 -0.337473 12 1 0 -4.103662 -0.316200 -0.468277 13 1 0 -3.199043 1.976059 -0.139800 14 1 0 -0.783002 2.306145 0.308959 15 1 0 -0.149748 -1.932000 0.114177 16 1 0 1.413913 1.401690 0.838123 17 1 0 1.801535 -0.970813 -1.123977 18 1 0 4.296742 -0.432003 -0.677790 19 1 0 3.524626 0.834315 -1.647865 20 1 0 3.787640 1.083973 0.093711 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6877021 0.7540397 0.6806665 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1464535854 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.1329775772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.186206 -1.271539 -0.205928 2 C 2 1.9255 1.100 -3.044412 -0.171060 -0.277934 3 C 3 1.9255 1.100 -2.535558 1.117386 -0.094418 4 C 4 1.9255 1.100 -1.175622 1.303896 0.156257 5 C 5 1.9255 1.100 -0.310011 0.203968 0.216833 6 C 6 1.9255 1.100 -0.825414 -1.086174 0.039472 7 C 7 1.9255 1.100 1.148214 0.423627 0.431199 8 C 8 1.9255 1.100 2.176001 -0.256835 -0.387365 9 O 9 1.7500 1.100 1.919478 -0.665635 0.972805 10 C 10 1.9255 1.100 3.525303 0.345022 -0.668486 11 H 11 1.4430 1.100 -2.578600 -2.275834 -0.337473 12 H 12 1.4430 1.100 -4.103662 -0.316200 -0.468277 13 H 13 1.4430 1.100 -3.199043 1.976059 -0.139800 14 H 14 1.4430 1.100 -0.783002 2.306145 0.308959 15 H 15 1.4430 1.100 -0.149748 -1.932000 0.114177 16 H 16 1.4430 1.100 1.413913 1.401690 0.838123 17 H 17 1.4430 1.100 1.801535 -0.970813 -1.123977 18 H 18 1.4430 1.100 4.296742 -0.432003 -0.677790 19 H 19 1.4430 1.100 3.524626 0.834315 -1.647865 20 H 20 1.4430 1.100 3.787640 1.083973 0.093711 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.66D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998517 0.054159 0.000522 -0.005527 Ang= 6.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208186219. 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1050 100. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 882 809. Error on total polarization charges = 0.00698 SCF Done: E(RB3LYP) = -424.200880314 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0096 D1PCM: C-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 0.000211464 0.000951336 0.000592985 2 6 0.000438319 -0.000348228 -0.000591886 3 6 -0.000691734 -0.000192134 0.000027860 4 6 -0.000210802 0.000636899 0.000266370 5 6 0.000848389 -0.000784765 -0.000498615 6 6 -0.000387661 -0.000371287 -0.000675181 7 6 0.001820307 -0.001356118 -0.000195500 8 6 -0.002473185 0.001190866 -0.001607883 9 8 -0.000079236 0.000389418 0.001431323 10 6 0.000383926 -0.000221996 -0.000047446 11 1 0.000052240 -0.000000886 0.000034721 12 1 0.000009130 0.000057386 0.000069227 13 1 0.000050296 -0.000011759 0.000010304 14 1 -0.000006056 -0.000145814 0.000239005 15 1 -0.000813119 0.000292708 0.000299604 16 1 -0.000259021 0.000034845 0.000003393 17 1 0.000877242 -0.000200813 0.000603499 18 1 0.000051952 -0.000038796 0.000078099 19 1 0.000226097 -0.000005737 -0.000023540 20 1 -0.000048548 0.000124875 -0.000016342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473185 RMS 0.000649353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388055 RMS 0.000403000 Search for a local minimum. Step number 7 out of a maximum of 108 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 DE= -4.99D-05 DEPred=-3.54D-04 R= 1.41D-01 Trust test= 1.41D-01 RLast= 5.60D-01 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00278 0.00931 0.01480 0.02010 0.02075 Eigenvalues --- 0.02101 0.02123 0.02155 0.02166 0.02182 Eigenvalues --- 0.02199 0.02251 0.02720 0.03483 0.05979 Eigenvalues --- 0.06035 0.12004 0.14051 0.14795 0.15860 Eigenvalues --- 0.15986 0.15999 0.16000 0.16001 0.16128 Eigenvalues --- 0.16144 0.16258 0.16815 0.21935 0.22016 Eigenvalues --- 0.22846 0.23266 0.25352 0.30641 0.31633 Eigenvalues --- 0.33051 0.34228 0.34249 0.34401 0.34914 Eigenvalues --- 0.35053 0.35110 0.35187 0.35200 0.35254 Eigenvalues --- 0.35266 0.36238 0.39154 0.41678 0.42203 Eigenvalues --- 0.45231 0.46134 0.46348 0.47053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.83739112D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50595 0.49405 Iteration 1 RMS(Cart)= 0.06404531 RMS(Int)= 0.00183968 Iteration 2 RMS(Cart)= 0.00216058 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64072 0.00035 -0.00037 0.00066 0.00029 2.64101 R2 2.63638 -0.00067 -0.00011 -0.00029 -0.00040 2.63597 R3 2.05267 -0.00002 -0.00003 -0.00004 -0.00007 2.05260 R4 2.64069 -0.00042 -0.00029 -0.00018 -0.00047 2.64021 R5 2.05216 -0.00004 0.00016 -0.00015 0.00001 2.05218 R6 2.63686 0.00038 0.00000 0.00042 0.00042 2.63729 R7 2.05241 0.00000 0.00001 -0.00002 -0.00001 2.05240 R8 2.64750 -0.00031 0.00023 -0.00055 -0.00031 2.64719 R9 2.05448 -0.00011 0.00007 -0.00014 -0.00006 2.05442 R10 2.64667 0.00081 0.00054 0.00015 0.00070 2.64737 R11 2.81602 0.00040 0.00033 0.00185 0.00218 2.81820 R12 2.05062 0.00032 0.00116 -0.00079 0.00037 2.05099 R13 2.79617 -0.00053 0.00292 -0.00406 -0.00115 2.79502 R14 2.72191 0.00093 -0.00046 0.00222 0.00175 2.72366 R15 2.06386 -0.00016 -0.00097 0.00070 -0.00027 2.06360 R16 2.72736 -0.00070 -0.00019 -0.00275 -0.00293 2.72442 R17 2.84206 0.00060 -0.00126 0.00293 0.00167 2.84373 R18 2.06369 0.00010 -0.00070 0.00068 -0.00001 2.06367 R19 2.06921 0.00003 0.00019 -0.00001 0.00018 2.06939 R20 2.06888 0.00008 0.00008 0.00022 0.00031 2.06918 R21 2.06648 0.00002 0.00014 -0.00012 0.00002 2.06650 A1 2.09840 -0.00010 -0.00072 0.00040 -0.00032 2.09808 A2 2.09442 0.00009 0.00068 -0.00015 0.00054 2.09495 A3 2.09037 0.00001 0.00003 -0.00025 -0.00022 2.09015 A4 2.08945 0.00008 0.00047 -0.00056 -0.00010 2.08936 A5 2.09765 -0.00012 -0.00022 -0.00004 -0.00025 2.09739 A6 2.09606 0.00004 -0.00025 0.00061 0.00036 2.09642 A7 2.09640 -0.00008 -0.00037 0.00021 -0.00017 2.09623 A8 2.09558 0.00008 0.00023 0.00028 0.00051 2.09610 A9 2.09118 0.00000 0.00015 -0.00048 -0.00034 2.09084 A10 2.10017 0.00026 0.00099 0.00003 0.00103 2.10120 A11 2.09488 -0.00016 -0.00077 -0.00016 -0.00093 2.09394 A12 2.08813 -0.00010 -0.00022 0.00013 -0.00009 2.08804 A13 2.08330 -0.00049 -0.00169 0.00009 -0.00162 2.08168 A14 2.08874 0.00058 0.00122 0.00053 0.00171 2.09045 A15 2.11076 -0.00009 0.00047 -0.00024 0.00019 2.11096 A16 2.09857 0.00033 0.00133 -0.00018 0.00116 2.09973 A17 2.11283 -0.00101 -0.00282 -0.00128 -0.00410 2.10873 A18 2.07163 0.00068 0.00148 0.00148 0.00296 2.07459 A19 2.13216 0.00123 -0.00190 0.00430 0.00240 2.13456 A20 2.05624 -0.00062 -0.00186 -0.00518 -0.00702 2.04922 A21 2.00829 -0.00028 0.00109 -0.00021 0.00086 2.00915 A22 2.03641 -0.00063 0.00060 -0.00006 0.00053 2.03694 A23 1.98982 0.00061 0.00199 0.00023 0.00222 1.99204 A24 2.14427 -0.00126 -0.00297 -0.00108 -0.00406 2.14021 A25 2.02154 0.00139 0.00456 0.00148 0.00604 2.02757 A26 2.03641 0.00011 -0.00029 -0.00139 -0.00168 2.03473 A27 1.97095 -0.00004 0.00438 0.00195 0.00633 1.97727 A28 2.02996 -0.00033 -0.00274 -0.00127 -0.00400 2.02595 A29 1.92803 0.00003 -0.00055 0.00126 0.00072 1.92875 A30 1.92358 0.00032 0.00061 0.00135 0.00196 1.92554 A31 1.93410 -0.00014 0.00285 -0.00351 -0.00066 1.93345 A32 1.88597 -0.00015 -0.00038 -0.00058 -0.00096 1.88502 A33 1.89277 -0.00001 -0.00101 0.00032 -0.00068 1.89208 A34 1.89828 -0.00006 -0.00166 0.00120 -0.00045 1.89783 D1 -0.00719 0.00000 0.00054 0.00031 0.00085 -0.00634 D2 -3.14082 -0.00001 0.00067 -0.00094 -0.00027 -3.14109 D3 3.13037 -0.00003 0.00021 0.00012 0.00033 3.13070 D4 -0.00326 -0.00003 0.00034 -0.00112 -0.00078 -0.00405 D5 0.00120 -0.00004 -0.00091 -0.00069 -0.00160 -0.00039 D6 3.12401 -0.00015 -0.00125 0.00066 -0.00059 3.12342 D7 -3.13636 -0.00002 -0.00058 -0.00050 -0.00108 -3.13745 D8 -0.01356 -0.00012 -0.00092 0.00084 -0.00007 -0.01363 D9 0.00283 0.00001 0.00021 -0.00068 -0.00048 0.00236 D10 -3.13144 -0.00002 -0.00070 -0.00119 -0.00189 -3.13333 D11 3.13647 0.00002 0.00008 0.00056 0.00064 3.13711 D12 0.00220 -0.00002 -0.00083 0.00005 -0.00078 0.00142 D13 0.00753 0.00003 -0.00058 0.00144 0.00085 0.00838 D14 -3.13062 -0.00008 -0.00169 -0.00099 -0.00269 -3.13331 D15 -3.14137 0.00006 0.00032 0.00195 0.00227 -3.13910 D16 0.00367 -0.00004 -0.00079 -0.00048 -0.00127 0.00240 D17 -0.01343 -0.00007 0.00024 -0.00181 -0.00157 -0.01500 D18 3.09908 0.00019 0.00016 0.01273 0.01288 3.11196 D19 3.12473 0.00004 0.00134 0.00062 0.00196 3.12669 D20 -0.04594 0.00029 0.00126 0.01515 0.01641 -0.02953 D21 0.00907 0.00008 0.00051 0.00143 0.00194 0.01100 D22 -3.11418 0.00020 0.00089 0.00014 0.00102 -3.11316 D23 -3.10307 -0.00020 0.00058 -0.01330 -0.01271 -3.11578 D24 0.05687 -0.00007 0.00096 -0.01459 -0.01363 0.04324 D25 -2.32338 -0.00005 0.11178 -0.01564 0.09612 -2.22726 D26 2.74836 0.00029 0.11403 -0.01372 0.10032 2.84867 D27 0.32253 0.00042 0.11156 -0.00701 0.10454 0.42706 D28 0.78866 0.00021 0.11166 -0.00087 0.11079 0.89945 D29 -0.42279 0.00054 0.11391 0.00105 0.11499 -0.30780 D30 -2.84862 0.00068 0.11144 0.00776 0.11921 -2.72941 D31 2.63332 0.00046 0.00120 0.00886 0.01007 2.64339 D32 -0.05432 0.00098 0.00457 0.01127 0.01584 -0.03848 D33 -0.00515 -0.00013 0.00132 0.00011 0.00143 -0.00372 D34 -2.69279 0.00040 0.00468 0.00252 0.00720 -2.68559 D35 2.50041 0.00022 0.00838 0.00494 0.01332 2.51373 D36 -1.69987 0.00025 0.00795 0.00588 0.01383 -1.68604 D37 0.40226 0.00029 0.00814 0.00600 0.01413 0.41639 D38 1.29896 -0.00026 0.01033 0.00309 0.01342 1.31238 D39 -2.90133 -0.00022 0.00990 0.00403 0.01393 -2.88739 D40 -0.79919 -0.00018 0.01009 0.00415 0.01423 -0.78496 D41 -1.09715 0.00009 0.00677 0.00318 0.00995 -1.08720 D42 0.98575 0.00013 0.00634 0.00412 0.01046 0.99622 D43 3.08789 0.00017 0.00653 0.00423 0.01076 3.09865 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.216960 0.001800 NO RMS Displacement 0.064263 0.001200 NO Predicted change in Energy=-1.577920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575782 -3.901635 1.626106 2 6 0 2.456052 -5.048292 0.836154 3 6 0 3.535427 -5.465732 0.053405 4 6 0 4.728538 -4.741806 0.063110 5 6 0 4.857638 -3.599151 0.863112 6 6 0 3.769618 -3.180314 1.639892 7 6 0 6.151230 -2.857638 0.891998 8 6 0 6.845128 -2.527815 2.155861 9 8 0 6.134828 -1.514907 1.415593 10 6 0 8.339394 -2.373501 2.244655 11 1 0 1.736554 -3.566676 2.228853 12 1 0 1.526167 -5.609114 0.825540 13 1 0 3.446673 -6.351544 -0.568716 14 1 0 5.564468 -5.064163 -0.552689 15 1 0 3.867961 -2.279120 2.236662 16 1 0 6.777803 -2.984023 0.006609 17 1 0 6.337770 -2.825792 3.075844 18 1 0 8.601844 -1.581686 2.954114 19 1 0 8.797963 -3.305050 2.592333 20 1 0 8.761550 -2.116892 1.269063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397563 0.000000 3 C 2.416755 1.397141 0.000000 4 C 2.789839 2.419860 1.395591 0.000000 5 C 2.424979 2.805058 2.426518 1.400832 0.000000 6 C 1.394898 2.420907 2.791939 2.417442 1.400928 7 C 3.796403 4.296094 3.787851 2.502239 1.491327 8 C 4.516120 5.230528 4.899571 3.709625 2.601746 9 O 4.290408 5.133610 4.921530 3.770907 2.506097 10 C 5.994750 6.614537 6.118952 4.838005 3.941257 11 H 1.086188 2.156960 3.402195 3.875995 3.406973 12 H 2.158259 1.085965 2.157285 3.404218 3.891023 13 H 3.402609 2.157186 1.086082 2.152588 3.408316 14 H 3.876966 3.404612 2.155369 1.087153 2.156470 15 H 2.162189 3.409285 3.877071 3.395547 2.146760 16 H 4.595842 4.860749 4.083389 2.700460 2.190665 17 H 4.172737 5.002344 4.894644 3.916287 2.772194 18 H 6.592358 7.367080 7.012025 5.774665 4.739360 19 H 6.324954 6.807561 6.229685 5.002145 4.313104 20 H 6.447985 6.967052 6.324943 4.960815 4.195523 6 7 8 9 10 6 C 0.000000 7 C 2.517050 0.000000 8 C 3.186023 1.479063 0.000000 9 O 2.901398 1.441301 1.441703 0.000000 10 C 4.679695 2.617658 1.504835 2.506919 0.000000 11 H 2.151627 4.666827 5.213645 4.920972 6.709800 12 H 3.405189 5.382030 6.289317 6.192774 7.674838 13 H 3.878007 4.653568 5.796009 5.878496 6.904970 14 H 3.402614 2.701881 3.925480 4.098373 4.771270 15 H 1.085336 2.712216 2.988629 2.529202 4.472436 16 H 3.428603 1.092008 2.198169 2.134703 2.796455 17 H 2.963621 2.192030 1.092049 2.125098 2.214033 18 H 5.256729 3.447591 2.149050 2.908208 1.095072 19 H 5.119273 3.177501 2.146664 3.417838 1.094965 20 H 5.117398 2.739462 2.151264 2.698801 1.093546 11 12 13 14 15 11 H 0.000000 12 H 2.486986 0.000000 13 H 4.301905 2.486663 0.000000 14 H 4.963101 4.301670 2.478440 0.000000 15 H 2.490132 4.308610 4.963090 4.291279 0.000000 16 H 5.540040 5.928021 4.771543 2.472241 3.733256 17 H 4.736823 5.996855 5.837138 4.332961 2.665151 18 H 7.183202 8.415236 7.857331 5.800945 4.838470 19 H 7.075596 7.830024 6.921680 4.841604 5.048163 20 H 7.236963 8.046309 7.039718 4.714501 4.990969 16 17 18 19 20 16 H 0.000000 17 H 3.104654 0.000000 18 H 3.739179 2.586242 0.000000 19 H 3.296980 2.552650 1.771816 0.000000 20 H 2.506184 3.105110 1.775203 1.778789 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211954 -1.250055 -0.221846 2 6 0 -3.048806 -0.132259 -0.280108 3 6 0 -2.516000 1.143053 -0.075903 4 6 0 -1.153430 1.299341 0.182269 5 6 0 -0.308396 0.183063 0.228888 6 6 0 -0.849139 -1.094127 0.031450 7 6 0 1.151806 0.369101 0.468171 8 6 0 2.179162 -0.213989 -0.421870 9 8 0 1.910462 -0.787478 0.873283 10 6 0 3.535015 0.409976 -0.613853 11 1 0 -2.622437 -2.244758 -0.369748 12 1 0 -4.109785 -0.254425 -0.476881 13 1 0 -3.161964 2.015400 -0.112158 14 1 0 -0.742469 2.292005 0.348492 15 1 0 -0.193199 -1.956448 0.095476 16 1 0 1.422022 1.287068 0.994291 17 1 0 1.809825 -0.823757 -1.249121 18 1 0 4.300988 -0.364264 -0.727949 19 1 0 3.543887 1.030371 -1.516062 20 1 0 3.799897 1.034010 0.244204 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6960654 0.7554801 0.6776134 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0483071019 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0348595599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.211954 -1.250055 -0.221846 2 C 2 1.9255 1.100 -3.048806 -0.132259 -0.280108 3 C 3 1.9255 1.100 -2.516000 1.143053 -0.075903 4 C 4 1.9255 1.100 -1.153430 1.299341 0.182269 5 C 5 1.9255 1.100 -0.308396 0.183063 0.228888 6 C 6 1.9255 1.100 -0.849139 -1.094127 0.031450 7 C 7 1.9255 1.100 1.151806 0.369101 0.468171 8 C 8 1.9255 1.100 2.179162 -0.213989 -0.421870 9 O 9 1.7500 1.100 1.910462 -0.787478 0.873283 10 C 10 1.9255 1.100 3.535015 0.409976 -0.613853 11 H 11 1.4430 1.100 -2.622437 -2.244758 -0.369748 12 H 12 1.4430 1.100 -4.109785 -0.254425 -0.476881 13 H 13 1.4430 1.100 -3.161964 2.015400 -0.112158 14 H 14 1.4430 1.100 -0.742469 2.292005 0.348492 15 H 15 1.4430 1.100 -0.193199 -1.956448 0.095476 16 H 16 1.4430 1.100 1.422022 1.287068 0.994291 17 H 17 1.4430 1.100 1.809825 -0.823757 -1.249121 18 H 18 1.4430 1.100 4.300988 -0.364264 -0.727949 19 H 19 1.4430 1.100 3.543887 1.030371 -1.516062 20 H 20 1.4430 1.100 3.799897 1.034010 0.244204 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.027076 0.000166 0.002644 Ang= -3.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208193131. 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= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1616. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1310 300. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1616. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 512 211. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201021969 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0096 D1PCM: C-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 0.000135846 0.000143513 0.000100594 2 6 0.000059193 -0.000148724 -0.000151754 3 6 -0.000181326 -0.000054521 0.000071715 4 6 0.000033329 0.000139832 0.000124948 5 6 0.000068273 -0.000060158 -0.000416621 6 6 0.000088998 -0.000023592 0.000102633 7 6 0.000340547 -0.000584552 0.000023199 8 6 -0.001223647 0.000536721 -0.000443112 9 8 0.000343218 0.000014966 0.000387251 10 6 0.000446683 -0.000114963 0.000001230 11 1 0.000006117 0.000004938 0.000005025 12 1 -0.000007150 0.000034043 -0.000005783 13 1 0.000023845 0.000012506 -0.000020877 14 1 -0.000004705 -0.000031885 0.000031636 15 1 -0.000008221 0.000032892 0.000075122 16 1 -0.000105457 0.000055533 -0.000005818 17 1 0.000105321 0.000018871 0.000183212 18 1 -0.000056809 -0.000034326 0.000013896 19 1 -0.000004279 -0.000003118 -0.000054023 20 1 -0.000059776 0.000062023 -0.000022474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223647 RMS 0.000237440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444394 RMS 0.000114063 Search for a local minimum. Step number 8 out of a maximum of 108 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 DE= -1.42D-04 DEPred=-1.58D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 2.1524D+00 8.0982D-01 Trust test= 8.98D-01 RLast= 2.70D-01 DXMaxT set to 1.28D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00306 0.00902 0.01562 0.01988 0.02075 Eigenvalues --- 0.02105 0.02123 0.02156 0.02165 0.02182 Eigenvalues --- 0.02206 0.02245 0.02675 0.03455 0.05972 Eigenvalues --- 0.06021 0.11788 0.14003 0.14781 0.15807 Eigenvalues --- 0.15969 0.16000 0.16000 0.16003 0.16069 Eigenvalues --- 0.16152 0.16275 0.16964 0.21831 0.22013 Eigenvalues --- 0.22515 0.23327 0.25425 0.30300 0.31001 Eigenvalues --- 0.32874 0.34206 0.34249 0.34388 0.34938 Eigenvalues --- 0.35028 0.35095 0.35187 0.35198 0.35247 Eigenvalues --- 0.35277 0.36173 0.39051 0.41674 0.42178 Eigenvalues --- 0.45145 0.46137 0.46333 0.46877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.07965504D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03325 0.02745 -0.06070 Iteration 1 RMS(Cart)= 0.00807941 RMS(Int)= 0.00002566 Iteration 2 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64101 0.00015 0.00005 0.00038 0.00043 2.64144 R2 2.63597 -0.00011 0.00000 -0.00041 -0.00041 2.63557 R3 2.05260 0.00000 0.00000 -0.00002 -0.00001 2.05258 R4 2.64021 -0.00010 0.00002 -0.00038 -0.00036 2.63985 R5 2.05218 -0.00001 -0.00002 -0.00002 -0.00004 2.05214 R6 2.63729 0.00008 0.00001 0.00028 0.00029 2.63757 R7 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R8 2.64719 -0.00013 -0.00004 -0.00028 -0.00032 2.64687 R9 2.05442 -0.00001 -0.00001 -0.00002 -0.00003 2.05439 R10 2.64737 -0.00004 -0.00004 0.00021 0.00017 2.64754 R11 2.81820 -0.00021 0.00003 -0.00068 -0.00065 2.81755 R12 2.05099 0.00007 -0.00013 0.00038 0.00025 2.05123 R13 2.79502 -0.00025 -0.00040 -0.00012 -0.00052 2.79451 R14 2.72366 0.00031 0.00012 0.00168 0.00179 2.72546 R15 2.06360 -0.00006 0.00011 -0.00041 -0.00030 2.06330 R16 2.72442 -0.00044 -0.00007 -0.00230 -0.00237 2.72205 R17 2.84373 0.00031 0.00021 0.00086 0.00107 2.84479 R18 2.06367 0.00010 0.00009 0.00020 0.00028 2.06396 R19 2.06939 -0.00003 -0.00002 -0.00002 -0.00004 2.06935 R20 2.06918 -0.00002 0.00000 -0.00003 -0.00003 2.06915 R21 2.06650 0.00001 -0.00002 0.00005 0.00003 2.06653 A1 2.09808 0.00002 0.00008 0.00005 0.00013 2.09820 A2 2.09495 0.00000 -0.00007 0.00010 0.00003 2.09499 A3 2.09015 -0.00002 -0.00001 -0.00015 -0.00016 2.08998 A4 2.08936 -0.00001 -0.00006 -0.00002 -0.00008 2.08928 A5 2.09739 -0.00001 0.00002 -0.00014 -0.00012 2.09727 A6 2.09642 0.00002 0.00004 0.00016 0.00021 2.09662 A7 2.09623 -0.00004 0.00004 -0.00019 -0.00015 2.09609 A8 2.09610 0.00005 -0.00001 0.00038 0.00037 2.09647 A9 2.09084 -0.00002 -0.00003 -0.00020 -0.00023 2.09061 A10 2.10120 0.00000 -0.00009 0.00035 0.00027 2.10146 A11 2.09394 -0.00002 0.00006 -0.00042 -0.00036 2.09359 A12 2.08804 0.00002 0.00002 0.00007 0.00009 2.08813 A13 2.08168 0.00007 0.00015 -0.00030 -0.00014 2.08154 A14 2.09045 0.00028 -0.00009 0.00139 0.00129 2.09174 A15 2.11096 -0.00035 -0.00005 -0.00114 -0.00119 2.10977 A16 2.09973 -0.00004 -0.00012 0.00013 0.00001 2.09974 A17 2.10873 -0.00001 0.00021 -0.00088 -0.00067 2.10806 A18 2.07459 0.00005 -0.00008 0.00073 0.00065 2.07524 A19 2.13456 -0.00016 0.00031 -0.00056 -0.00025 2.13431 A20 2.04922 0.00006 0.00000 -0.00119 -0.00119 2.04803 A21 2.00915 0.00001 -0.00011 0.00023 0.00012 2.00928 A22 2.03694 0.00019 -0.00006 0.00178 0.00172 2.03866 A23 1.99204 0.00001 -0.00017 -0.00012 -0.00029 1.99175 A24 2.14021 -0.00030 0.00023 -0.00218 -0.00195 2.13826 A25 2.02757 0.00026 -0.00036 0.00249 0.00213 2.02971 A26 2.03473 -0.00022 -0.00002 -0.00032 -0.00034 2.03439 A27 1.97727 0.00013 -0.00033 0.00214 0.00181 1.97908 A28 2.02595 -0.00001 0.00020 -0.00143 -0.00123 2.02472 A29 1.92875 -0.00007 0.00009 -0.00061 -0.00052 1.92822 A30 1.92554 0.00003 -0.00001 0.00060 0.00059 1.92613 A31 1.93345 -0.00008 -0.00037 -0.00016 -0.00053 1.93291 A32 1.88502 0.00003 0.00001 0.00018 0.00020 1.88522 A33 1.89208 0.00005 0.00010 -0.00011 -0.00001 1.89208 A34 1.89783 0.00004 0.00019 0.00011 0.00030 1.89813 D1 -0.00634 0.00003 -0.00004 0.00160 0.00156 -0.00478 D2 -3.14109 0.00002 -0.00009 0.00107 0.00098 -3.14011 D3 3.13070 0.00002 -0.00001 0.00087 0.00086 3.13156 D4 -0.00405 0.00001 -0.00007 0.00035 0.00028 -0.00377 D5 -0.00039 0.00000 0.00006 0.00001 0.00007 -0.00032 D6 3.12342 0.00001 0.00013 -0.00076 -0.00063 3.12280 D7 -3.13745 0.00001 0.00004 0.00074 0.00077 -3.13668 D8 -0.01363 0.00002 0.00011 -0.00004 0.00007 -0.01356 D9 0.00236 -0.00002 -0.00004 -0.00116 -0.00120 0.00116 D10 -3.13333 -0.00002 0.00002 -0.00080 -0.00077 -3.13410 D11 3.13711 -0.00001 0.00001 -0.00063 -0.00062 3.13649 D12 0.00142 -0.00001 0.00008 -0.00027 -0.00019 0.00122 D13 0.00838 -0.00002 0.00010 -0.00089 -0.00079 0.00759 D14 -3.13331 -0.00002 0.00012 -0.00104 -0.00092 -3.13424 D15 -3.13910 -0.00003 0.00004 -0.00125 -0.00121 -3.14031 D16 0.00240 -0.00002 0.00005 -0.00140 -0.00135 0.00105 D17 -0.01500 0.00005 -0.00008 0.00249 0.00240 -0.01259 D18 3.11196 -0.00001 0.00041 -0.00084 -0.00043 3.11153 D19 3.12669 0.00005 -0.00010 0.00264 0.00254 3.12923 D20 -0.02953 -0.00001 0.00039 -0.00069 -0.00030 -0.02984 D21 0.01100 -0.00004 0.00000 -0.00205 -0.00205 0.00896 D22 -3.11316 -0.00005 -0.00008 -0.00127 -0.00135 -3.11450 D23 -3.11578 0.00001 -0.00049 0.00130 0.00080 -3.11498 D24 0.04324 0.00001 -0.00057 0.00207 0.00150 0.04475 D25 -2.22726 -0.00015 -0.01054 -0.00457 -0.01510 -2.24236 D26 2.84867 0.00010 -0.01068 -0.00228 -0.01295 2.83572 D27 0.42706 0.00000 -0.01023 -0.00084 -0.01107 0.41599 D28 0.89945 -0.00021 -0.01004 -0.00794 -0.01798 0.88147 D29 -0.30780 0.00004 -0.01017 -0.00565 -0.01583 -0.32363 D30 -2.72941 -0.00006 -0.00973 -0.00422 -0.01395 -2.74336 D31 2.64339 -0.00005 0.00019 0.00068 0.00087 2.64425 D32 -0.03848 0.00008 -0.00003 0.00367 0.00364 -0.03484 D33 -0.00372 -0.00015 -0.00011 -0.00269 -0.00281 -0.00653 D34 -2.68559 -0.00003 -0.00034 0.00030 -0.00003 -2.68562 D35 2.51373 0.00008 -0.00059 0.00480 0.00421 2.51794 D36 -1.68604 0.00010 -0.00052 0.00502 0.00450 -1.68154 D37 0.41639 0.00011 -0.00053 0.00544 0.00491 0.42130 D38 1.31238 -0.00006 -0.00082 0.00415 0.00332 1.31570 D39 -2.88739 -0.00004 -0.00075 0.00437 0.00361 -2.88378 D40 -0.78496 -0.00003 -0.00077 0.00479 0.00403 -0.78093 D41 -1.08720 0.00002 -0.00050 0.00276 0.00226 -1.08494 D42 0.99622 0.00004 -0.00043 0.00298 0.00255 0.99877 D43 3.09865 0.00005 -0.00044 0.00341 0.00296 3.10161 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.023943 0.001800 NO RMS Displacement 0.008077 0.001200 NO Predicted change in Energy=-5.878516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580888 -3.903902 1.631052 2 6 0 2.455544 -5.046789 0.836117 3 6 0 3.531489 -5.463844 0.048797 4 6 0 4.726364 -4.742529 0.057748 5 6 0 4.860300 -3.602661 0.860627 6 6 0 3.776095 -3.185251 1.643644 7 6 0 6.154890 -2.863606 0.889979 8 6 0 6.841482 -2.522936 2.154635 9 8 0 6.136853 -1.515951 1.403387 10 6 0 8.336190 -2.370191 2.248155 11 1 0 1.744562 -3.569536 2.238132 12 1 0 1.524055 -5.604915 0.825918 13 1 0 3.439084 -6.346906 -0.576694 14 1 0 5.559884 -5.065262 -0.561087 15 1 0 3.877753 -2.286728 2.244111 16 1 0 6.784746 -2.996693 0.008101 17 1 0 6.331175 -2.813240 3.075618 18 1 0 8.596590 -1.574914 2.954456 19 1 0 8.792755 -3.300332 2.602131 20 1 0 8.761691 -2.118664 1.272674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397792 0.000000 3 C 2.416731 1.396949 0.000000 4 C 2.789560 2.419723 1.395744 0.000000 5 C 2.424876 2.805166 2.426687 1.400661 0.000000 6 C 1.394682 2.421008 2.792017 2.417270 1.401017 7 C 3.795379 4.295853 3.788279 2.502728 1.490982 8 C 4.509310 5.229224 4.903014 3.714465 2.601028 9 O 4.289409 5.132314 4.920233 3.769751 2.505700 10 C 5.988037 6.613624 6.123154 4.843212 3.940307 11 H 1.086180 2.157178 3.402161 3.875710 3.406823 12 H 2.158374 1.085946 2.157223 3.404200 3.891112 13 H 3.402780 2.157242 1.086083 2.152588 3.408317 14 H 3.876680 3.404328 2.155275 1.087138 2.156361 15 H 2.161701 3.409261 3.877288 3.395774 2.147349 16 H 4.596676 4.861121 4.083157 2.699508 2.190318 17 H 4.164250 5.002462 4.901590 3.924934 2.773597 18 H 6.585155 7.365713 7.015831 5.779563 4.738749 19 H 6.316217 6.806553 6.235481 5.008927 4.311432 20 H 6.443434 6.966490 6.327963 4.964330 4.194387 6 7 8 9 10 6 C 0.000000 7 C 2.515976 0.000000 8 C 3.177479 1.478790 0.000000 9 O 2.901287 1.442250 1.440449 0.000000 10 C 4.671640 2.616518 1.505399 2.506081 0.000000 11 H 2.151329 4.665495 5.203935 4.919983 6.699857 12 H 3.405163 5.381776 6.288014 6.191203 7.674071 13 H 3.878085 4.654043 5.801657 5.876802 6.911995 14 H 3.402527 2.703131 3.934599 4.097519 4.781540 15 H 1.085466 2.711423 2.974474 2.530701 4.459220 16 H 3.429656 1.091852 2.198926 2.135225 2.795948 17 H 2.952520 2.193315 1.092199 2.125342 2.213836 18 H 5.248675 3.447419 2.149154 2.908539 1.095051 19 H 5.108701 3.174985 2.147572 3.416844 1.094949 20 H 5.111888 2.738029 2.151393 2.696317 1.093563 11 12 13 14 15 11 H 0.000000 12 H 2.487115 0.000000 13 H 4.302143 2.487008 0.000000 14 H 4.962812 4.301502 2.478033 0.000000 15 H 2.489203 4.308309 4.963307 4.291731 0.000000 16 H 5.541177 5.928450 4.770678 2.470474 3.735559 17 H 4.723387 5.996916 5.847253 4.346506 2.643464 18 H 7.172303 8.413818 7.863892 5.810608 4.824800 19 H 7.062719 7.829434 6.931691 4.855140 5.031185 20 H 7.230300 8.045925 7.044738 4.721937 4.982448 16 17 18 19 20 16 H 0.000000 17 H 3.106291 0.000000 18 H 3.739685 2.584615 0.000000 19 H 3.294433 2.553590 1.771915 0.000000 20 H 2.505671 3.104907 1.775194 1.778977 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206558 -1.253609 -0.219388 2 6 0 -3.048345 -0.139254 -0.277941 3 6 0 -2.520245 1.138517 -0.078246 4 6 0 -1.157681 1.300653 0.177159 5 6 0 -0.308360 0.187962 0.226411 6 6 0 -0.844207 -1.091776 0.031509 7 6 0 1.151506 0.378592 0.461953 8 6 0 2.178386 -0.220678 -0.417372 9 8 0 1.910007 -0.772536 0.885823 10 6 0 3.534319 0.401523 -0.618716 11 1 0 -2.613147 -2.250299 -0.364584 12 1 0 -4.109225 -0.266375 -0.471986 13 1 0 -3.169421 2.008443 -0.115362 14 1 0 -0.750378 2.295527 0.339015 15 1 0 -0.185227 -1.951893 0.096165 16 1 0 1.421401 1.304142 0.974451 17 1 0 1.810782 -0.843235 -1.236023 18 1 0 4.300159 -0.374210 -0.722938 19 1 0 3.542796 1.010193 -1.528860 20 1 0 3.799316 1.036407 0.231331 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6984331 0.7554898 0.6780433 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1055558469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0920980313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.206558 -1.253609 -0.219388 2 C 2 1.9255 1.100 -3.048345 -0.139254 -0.277941 3 C 3 1.9255 1.100 -2.520245 1.138517 -0.078246 4 C 4 1.9255 1.100 -1.157681 1.300653 0.177159 5 C 5 1.9255 1.100 -0.308360 0.187962 0.226411 6 C 6 1.9255 1.100 -0.844207 -1.091776 0.031509 7 C 7 1.9255 1.100 1.151506 0.378592 0.461953 8 C 8 1.9255 1.100 2.178386 -0.220678 -0.417372 9 O 9 1.7500 1.100 1.910007 -0.772536 0.885823 10 C 10 1.9255 1.100 3.534319 0.401523 -0.618716 11 H 11 1.4430 1.100 -2.613147 -2.250299 -0.364584 12 H 12 1.4430 1.100 -4.109225 -0.266375 -0.471986 13 H 13 1.4430 1.100 -3.169421 2.008443 -0.115362 14 H 14 1.4430 1.100 -0.750378 2.295527 0.339015 15 H 15 1.4430 1.100 -0.185227 -1.951893 0.096165 16 H 16 1.4430 1.100 1.421401 1.304142 0.974451 17 H 17 1.4430 1.100 1.810782 -0.843235 -1.236023 18 H 18 1.4430 1.100 4.300159 -0.374210 -0.722938 19 H 19 1.4430 1.100 3.542796 1.010193 -1.528860 20 H 20 1.4430 1.100 3.799316 1.036407 0.231331 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003583 0.000036 -0.000485 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208196655. 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= 8039307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1619 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1630 973. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201029714 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0096 D1PCM: C-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 0.000022867 0.000074506 0.000001531 2 6 0.000034773 -0.000077115 -0.000013016 3 6 -0.000092536 0.000010430 0.000024128 4 6 0.000061296 0.000096419 0.000023726 5 6 0.000025060 -0.000155386 -0.000087862 6 6 -0.000065084 0.000053327 0.000064863 7 6 0.000028586 -0.000336068 0.000028381 8 6 -0.000329720 0.000201900 -0.000292218 9 8 0.000127653 0.000129018 0.000159692 10 6 0.000246978 -0.000020430 0.000052130 11 1 -0.000007721 -0.000019115 0.000009893 12 1 -0.000008652 0.000014169 0.000003399 13 1 0.000008950 0.000005141 0.000003052 14 1 0.000003606 0.000010681 -0.000001677 15 1 0.000000963 -0.000016901 -0.000016738 16 1 0.000026322 0.000033525 0.000040178 17 1 0.000001674 -0.000008382 0.000034381 18 1 -0.000006425 -0.000026691 0.000019116 19 1 -0.000031810 -0.000008502 -0.000046892 20 1 -0.000046782 0.000039476 -0.000006064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336068 RMS 0.000097173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199975 RMS 0.000043397 Search for a local minimum. Step number 9 out of a maximum of 108 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= -7.75D-06 DEPred=-5.88D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 2.1524D+00 1.1619D-01 Trust test= 1.32D+00 RLast= 3.87D-02 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00281 0.00736 0.01596 0.02042 0.02075 Eigenvalues --- 0.02110 0.02126 0.02154 0.02163 0.02194 Eigenvalues --- 0.02215 0.02238 0.02634 0.03504 0.05979 Eigenvalues --- 0.06015 0.11845 0.13951 0.14938 0.15688 Eigenvalues --- 0.15970 0.16000 0.16004 0.16008 0.16086 Eigenvalues --- 0.16168 0.16328 0.17131 0.21845 0.22040 Eigenvalues --- 0.22441 0.23281 0.25511 0.27824 0.30934 Eigenvalues --- 0.32951 0.34172 0.34251 0.34379 0.34965 Eigenvalues --- 0.35076 0.35112 0.35188 0.35200 0.35248 Eigenvalues --- 0.35304 0.36171 0.39134 0.41692 0.42222 Eigenvalues --- 0.45115 0.46153 0.46352 0.46824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.00523356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27517 -0.20003 -0.03537 -0.03977 Iteration 1 RMS(Cart)= 0.00257113 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64144 0.00004 0.00017 0.00004 0.00021 2.64165 R2 2.63557 -0.00002 -0.00013 -0.00002 -0.00016 2.63541 R3 2.05258 0.00000 -0.00001 0.00002 0.00001 2.05259 R4 2.63985 -0.00003 -0.00011 -0.00006 -0.00017 2.63968 R5 2.05214 0.00000 -0.00002 0.00001 -0.00001 2.05213 R6 2.63757 0.00005 0.00011 0.00010 0.00021 2.63778 R7 2.05240 -0.00001 0.00000 -0.00002 -0.00002 2.05238 R8 2.64687 -0.00010 -0.00013 -0.00024 -0.00037 2.64650 R9 2.05439 0.00000 -0.00002 0.00002 0.00000 2.05440 R10 2.64754 0.00008 0.00006 0.00024 0.00029 2.64783 R11 2.81755 0.00001 -0.00004 0.00001 -0.00003 2.81751 R12 2.05123 -0.00002 0.00000 -0.00006 -0.00006 2.05118 R13 2.79451 -0.00013 -0.00046 -0.00031 -0.00077 2.79374 R14 2.72546 0.00020 0.00066 0.00077 0.00143 2.72689 R15 2.06330 -0.00002 -0.00002 -0.00012 -0.00014 2.06316 R16 2.72205 -0.00013 -0.00086 -0.00036 -0.00122 2.72084 R17 2.84479 0.00016 0.00052 0.00036 0.00088 2.84567 R18 2.06396 0.00003 0.00013 0.00005 0.00019 2.06414 R19 2.06935 -0.00001 -0.00001 -0.00002 -0.00003 2.06931 R20 2.06915 -0.00002 0.00001 -0.00008 -0.00007 2.06908 R21 2.06653 -0.00001 0.00000 -0.00002 -0.00002 2.06651 A1 2.09820 -0.00001 0.00007 -0.00006 0.00001 2.09821 A2 2.09499 -0.00001 -0.00001 -0.00012 -0.00012 2.09486 A3 2.08998 0.00002 -0.00006 0.00018 0.00012 2.09010 A4 2.08928 0.00000 -0.00007 0.00003 -0.00004 2.08923 A5 2.09727 -0.00001 -0.00004 -0.00009 -0.00012 2.09715 A6 2.09662 0.00001 0.00010 0.00005 0.00016 2.09678 A7 2.09609 0.00001 -0.00002 0.00007 0.00005 2.09613 A8 2.09647 0.00000 0.00012 0.00003 0.00015 2.09662 A9 2.09061 -0.00002 -0.00010 -0.00009 -0.00019 2.09042 A10 2.10146 -0.00001 0.00007 -0.00009 -0.00002 2.10145 A11 2.09359 0.00002 -0.00011 0.00014 0.00003 2.09361 A12 2.08813 0.00000 0.00004 -0.00004 -0.00001 2.08813 A13 2.08154 0.00002 -0.00003 0.00008 0.00006 2.08159 A14 2.09174 0.00000 0.00039 -0.00012 0.00026 2.09201 A15 2.10977 -0.00003 -0.00035 0.00004 -0.00031 2.10945 A16 2.09974 -0.00002 -0.00002 -0.00003 -0.00005 2.09969 A17 2.10806 0.00001 -0.00027 0.00011 -0.00015 2.10791 A18 2.07524 0.00000 0.00028 -0.00008 0.00021 2.07544 A19 2.13431 0.00002 0.00027 -0.00006 0.00021 2.13452 A20 2.04803 0.00006 -0.00071 0.00043 -0.00027 2.04775 A21 2.00928 0.00003 0.00001 0.00034 0.00035 2.00963 A22 2.03866 -0.00004 0.00046 -0.00051 -0.00005 2.03861 A23 1.99175 -0.00005 -0.00007 -0.00016 -0.00023 1.99152 A24 2.13826 -0.00004 -0.00060 -0.00004 -0.00065 2.13762 A25 2.02971 0.00000 0.00067 -0.00045 0.00022 2.02993 A26 2.03439 -0.00008 -0.00020 0.00024 0.00004 2.03444 A27 1.97908 0.00002 0.00062 0.00042 0.00104 1.98012 A28 2.02472 0.00001 -0.00042 -0.00011 -0.00053 2.02419 A29 1.92822 0.00001 -0.00005 0.00001 -0.00003 1.92819 A30 1.92613 -0.00003 0.00026 -0.00028 -0.00002 1.92611 A31 1.93291 -0.00006 -0.00043 -0.00025 -0.00067 1.93224 A32 1.88522 0.00002 0.00001 0.00025 0.00027 1.88548 A33 1.89208 0.00002 0.00003 0.00012 0.00015 1.89222 A34 1.89813 0.00004 0.00018 0.00016 0.00034 1.89846 D1 -0.00478 -0.00001 0.00045 -0.00081 -0.00036 -0.00514 D2 -3.14011 0.00000 0.00019 0.00003 0.00023 -3.13988 D3 3.13156 0.00000 0.00024 -0.00022 0.00002 3.13158 D4 -0.00377 0.00001 -0.00001 0.00062 0.00061 -0.00315 D5 -0.00032 0.00000 -0.00003 0.00000 -0.00003 -0.00035 D6 3.12280 0.00000 -0.00012 0.00012 0.00000 3.12280 D7 -3.13668 -0.00001 0.00018 -0.00059 -0.00041 -3.13709 D8 -0.01356 -0.00001 0.00009 -0.00047 -0.00038 -0.01394 D9 0.00116 0.00001 -0.00038 0.00082 0.00044 0.00160 D10 -3.13410 0.00001 -0.00030 0.00053 0.00023 -3.13387 D11 3.13649 0.00000 -0.00013 -0.00002 -0.00015 3.13634 D12 0.00122 -0.00001 -0.00005 -0.00031 -0.00036 0.00087 D13 0.00759 0.00000 -0.00011 -0.00003 -0.00013 0.00745 D14 -3.13424 0.00000 -0.00032 -0.00006 -0.00038 -3.13461 D15 -3.14031 0.00000 -0.00019 0.00026 0.00007 -3.14024 D16 0.00105 0.00000 -0.00040 0.00023 -0.00017 0.00088 D17 -0.01259 -0.00001 0.00052 -0.00078 -0.00025 -0.01284 D18 3.11153 0.00000 0.00084 -0.00083 0.00001 3.11154 D19 3.12923 -0.00001 0.00074 -0.00075 -0.00001 3.12922 D20 -0.02984 0.00000 0.00105 -0.00079 0.00025 -0.02958 D21 0.00896 0.00001 -0.00046 0.00079 0.00033 0.00929 D22 -3.11450 0.00001 -0.00036 0.00068 0.00031 -3.11419 D23 -3.11498 0.00001 -0.00078 0.00084 0.00006 -3.11492 D24 0.04475 0.00000 -0.00069 0.00073 0.00004 0.04479 D25 -2.24236 -0.00003 -0.00593 -0.00009 -0.00603 -2.24839 D26 2.83572 0.00002 -0.00521 0.00001 -0.00520 2.83053 D27 0.41599 -0.00002 -0.00417 -0.00073 -0.00490 0.41109 D28 0.88147 -0.00002 -0.00561 -0.00014 -0.00576 0.87571 D29 -0.32363 0.00002 -0.00489 -0.00004 -0.00492 -0.32855 D30 -2.74336 -0.00002 -0.00385 -0.00078 -0.00463 -2.74799 D31 2.64425 -0.00002 0.00090 -0.00101 -0.00011 2.64414 D32 -0.03484 0.00004 0.00183 0.00045 0.00228 -0.03256 D33 -0.00653 -0.00004 -0.00077 -0.00058 -0.00136 -0.00788 D34 -2.68562 0.00002 0.00016 0.00088 0.00103 -2.68458 D35 2.51794 0.00008 0.00149 0.00366 0.00514 2.52308 D36 -1.68154 0.00009 0.00164 0.00381 0.00544 -1.67610 D37 0.42130 0.00008 0.00176 0.00366 0.00542 0.42672 D38 1.31570 -0.00004 0.00109 0.00299 0.00408 1.31979 D39 -2.88378 -0.00002 0.00124 0.00314 0.00438 -2.87939 D40 -0.78093 -0.00003 0.00137 0.00299 0.00436 -0.77658 D41 -1.08494 0.00002 0.00083 0.00212 0.00294 -1.08199 D42 0.99877 0.00003 0.00098 0.00226 0.00324 1.00201 D43 3.10161 0.00002 0.00110 0.00212 0.00322 3.10483 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009648 0.001800 NO RMS Displacement 0.002570 0.001200 NO Predicted change in Energy=-1.252168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582169 -3.904403 1.632333 2 6 0 2.455351 -5.046514 0.836327 3 6 0 3.530183 -5.463272 0.047493 4 6 0 4.725722 -4.742844 0.056269 5 6 0 4.861214 -3.604229 0.860321 6 6 0 3.777837 -3.186674 1.644683 7 6 0 6.156224 -2.865945 0.889694 8 6 0 6.840234 -2.520743 2.154043 9 8 0 6.137738 -1.515963 1.399089 10 6 0 8.335402 -2.368917 2.249164 11 1 0 1.746608 -3.570319 2.240631 12 1 0 1.523329 -5.603740 0.826246 13 1 0 3.436757 -6.345498 -0.579007 14 1 0 5.558537 -5.065576 -0.563519 15 1 0 3.880459 -2.288852 2.245980 16 1 0 6.787706 -3.001798 0.009495 17 1 0 6.329011 -2.808901 3.075309 18 1 0 8.595555 -1.574490 2.956486 19 1 0 8.791082 -3.299742 2.602361 20 1 0 8.761271 -2.116432 1.274104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397900 0.000000 3 C 2.416717 1.396857 0.000000 4 C 2.789584 2.419771 1.395854 0.000000 5 C 2.424903 2.805163 2.426598 1.400465 0.000000 6 C 1.394600 2.421035 2.791997 2.417273 1.401172 7 C 3.795231 4.295833 3.788337 2.502734 1.490964 8 C 4.507529 5.229062 4.904331 3.716120 2.600803 9 O 4.289653 5.132393 4.920102 3.769577 2.506119 10 C 5.986475 6.613669 6.124746 4.845008 3.940159 11 H 1.086186 2.157205 3.402097 3.875742 3.406931 12 H 2.158394 1.085941 2.157232 3.404310 3.891104 13 H 3.402835 2.157240 1.086072 2.152559 3.408123 14 H 3.876706 3.404363 2.155392 1.087140 2.156180 15 H 2.161510 3.409216 3.877239 3.395789 2.147591 16 H 4.597265 4.861462 4.083106 2.699112 2.190479 17 H 4.161867 5.002519 4.903753 3.927502 2.773652 18 H 6.583517 7.365605 7.017326 5.781465 4.739098 19 H 6.313253 6.805260 6.235805 5.009219 4.309440 20 H 6.442552 6.967184 6.330103 4.966570 4.194663 6 7 8 9 10 6 C 0.000000 7 C 2.515870 0.000000 8 C 3.175089 1.478382 0.000000 9 O 2.901848 1.443009 1.439805 0.000000 10 C 4.669638 2.616107 1.505864 2.505970 0.000000 11 H 2.151332 4.665392 5.201359 4.920427 6.697436 12 H 3.405122 5.381753 6.287877 6.191190 7.674185 13 H 3.878054 4.654017 5.803617 5.876442 6.914367 14 H 3.402546 2.703226 3.937520 4.097200 4.784781 15 H 1.085437 2.711393 2.970269 2.531776 4.455663 16 H 3.430355 1.091777 2.198468 2.135681 2.794999 17 H 2.949220 2.193177 1.092298 2.125555 2.213979 18 H 5.246940 3.448163 2.149526 2.910288 1.095034 19 H 5.105150 3.172363 2.147937 3.416133 1.094910 20 H 5.110515 2.737849 2.151312 2.694273 1.093552 11 12 13 14 15 11 H 0.000000 12 H 2.486993 0.000000 13 H 4.302159 2.487196 0.000000 14 H 4.962847 4.301624 2.477981 0.000000 15 H 2.489078 4.308154 4.963245 4.291785 0.000000 16 H 5.542009 5.928816 4.770275 2.469490 3.736609 17 H 4.719626 5.996999 5.850357 4.350549 2.636977 18 H 7.169649 8.413630 7.866094 5.813914 4.821542 19 H 7.058943 7.828360 6.933003 4.856986 5.026244 20 H 7.228656 8.046720 7.047658 4.725655 4.979619 16 17 18 19 20 16 H 0.000000 17 H 3.105934 0.000000 18 H 3.740359 2.583623 0.000000 19 H 3.290173 2.554681 1.772041 0.000000 20 H 2.505607 3.104793 1.775267 1.779151 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205172 -1.254702 -0.218456 2 6 0 -3.048314 -0.141256 -0.277403 3 6 0 -2.521593 1.137127 -0.078629 4 6 0 -1.158936 1.301031 0.175753 5 6 0 -0.308403 0.189514 0.225012 6 6 0 -0.842934 -1.091152 0.031479 7 6 0 1.151438 0.381583 0.459417 8 6 0 2.178282 -0.223059 -0.415577 9 8 0 1.910130 -0.767916 0.889898 10 6 0 3.534340 0.398935 -0.620163 11 1 0 -2.610790 -2.251892 -0.362979 12 1 0 -4.109181 -0.269873 -0.470505 13 1 0 -3.171642 2.006384 -0.115798 14 1 0 -0.752631 2.296486 0.336553 15 1 0 -0.183100 -1.950557 0.096400 16 1 0 1.421603 1.309713 0.966923 17 1 0 1.811025 -0.849184 -1.231790 18 1 0 4.299936 -0.377020 -0.724352 19 1 0 3.541283 1.006352 -1.531109 20 1 0 3.800208 1.034792 0.228870 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6992544 0.7554168 0.6780988 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1102456064 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0967839415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.205172 -1.254702 -0.218456 2 C 2 1.9255 1.100 -3.048314 -0.141256 -0.277403 3 C 3 1.9255 1.100 -2.521593 1.137127 -0.078629 4 C 4 1.9255 1.100 -1.158936 1.301031 0.175753 5 C 5 1.9255 1.100 -0.308403 0.189514 0.225012 6 C 6 1.9255 1.100 -0.842934 -1.091152 0.031479 7 C 7 1.9255 1.100 1.151438 0.381583 0.459417 8 C 8 1.9255 1.100 2.178282 -0.223059 -0.415577 9 O 9 1.7500 1.100 1.910130 -0.767916 0.889898 10 C 10 1.9255 1.100 3.534340 0.398935 -0.620163 11 H 11 1.4430 1.100 -2.610790 -2.251892 -0.362979 12 H 12 1.4430 1.100 -4.109181 -0.269873 -0.470505 13 H 13 1.4430 1.100 -3.171642 2.006384 -0.115798 14 H 14 1.4430 1.100 -0.752631 2.296486 0.336553 15 H 15 1.4430 1.100 -0.183100 -1.950557 0.096400 16 H 16 1.4430 1.100 1.421603 1.309713 0.966923 17 H 17 1.4430 1.100 1.811025 -0.849184 -1.231790 18 H 18 1.4430 1.100 4.299936 -0.377020 -0.724352 19 H 19 1.4430 1.100 3.541283 1.006352 -1.531109 20 H 20 1.4430 1.100 3.800208 1.034792 0.228870 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001063 0.000000 -0.000136 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=208193185. 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= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1608. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1619 681. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1608. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 1147 581. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201031168 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0096 D1PCM: C-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 0.000010069 0.000006293 0.000002670 2 6 0.000011438 0.000005788 -0.000013138 3 6 -0.000017462 -0.000002557 0.000012687 4 6 0.000026267 -0.000008669 -0.000005607 5 6 0.000012042 0.000031050 0.000014774 6 6 -0.000043431 -0.000004060 0.000021226 7 6 -0.000095994 -0.000155566 -0.000046358 8 6 0.000134581 0.000020043 0.000016626 9 8 -0.000008092 0.000031517 -0.000001854 10 6 -0.000002008 0.000000030 0.000035966 11 1 -0.000002768 -0.000004961 0.000000533 12 1 -0.000000097 -0.000003444 0.000006526 13 1 -0.000006477 -0.000001999 0.000002523 14 1 -0.000007090 0.000009610 -0.000008778 15 1 0.000010216 0.000004290 -0.000017914 16 1 0.000013730 0.000041111 0.000002806 17 1 -0.000015640 0.000048362 0.000000050 18 1 0.000006335 -0.000024525 0.000012384 19 1 -0.000014431 -0.000015700 -0.000033343 20 1 -0.000011190 0.000023387 -0.000001778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155566 RMS 0.000034268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073761 RMS 0.000015933 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.45D-06 DEPred=-1.25D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 2.1524D+00 5.6482D-02 Trust test= 1.16D+00 RLast= 1.88D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00293 0.00491 0.01605 0.02038 0.02077 Eigenvalues --- 0.02106 0.02127 0.02158 0.02168 0.02191 Eigenvalues --- 0.02220 0.02377 0.02597 0.03506 0.06000 Eigenvalues --- 0.06013 0.12263 0.13850 0.14950 0.15722 Eigenvalues --- 0.15977 0.16000 0.16004 0.16007 0.16122 Eigenvalues --- 0.16158 0.16397 0.17231 0.21893 0.22051 Eigenvalues --- 0.22630 0.23282 0.26294 0.29157 0.31537 Eigenvalues --- 0.33042 0.34190 0.34251 0.34409 0.35004 Eigenvalues --- 0.35100 0.35144 0.35190 0.35201 0.35304 Eigenvalues --- 0.35314 0.36243 0.39359 0.41726 0.42432 Eigenvalues --- 0.45077 0.46157 0.46354 0.46815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.85437144D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31018 -0.30970 -0.01152 -0.00467 0.01571 Iteration 1 RMS(Cart)= 0.00145085 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00000 0.00005 0.00002 0.00007 2.64172 R2 2.63541 -0.00001 -0.00005 -0.00001 -0.00006 2.63536 R3 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R4 2.63968 -0.00001 -0.00006 -0.00003 -0.00009 2.63959 R5 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 R6 2.63778 0.00001 0.00006 0.00002 0.00008 2.63786 R7 2.05238 0.00000 -0.00001 0.00001 0.00000 2.05238 R8 2.64650 0.00001 -0.00010 0.00003 -0.00007 2.64642 R9 2.05440 0.00000 0.00000 -0.00001 -0.00001 2.05439 R10 2.64783 0.00002 0.00010 -0.00001 0.00009 2.64792 R11 2.81751 -0.00001 -0.00002 -0.00005 -0.00008 2.81744 R12 2.05118 -0.00001 0.00002 -0.00004 -0.00003 2.05115 R13 2.79374 0.00007 -0.00013 0.00016 0.00002 2.79376 R14 2.72689 0.00003 0.00041 0.00011 0.00052 2.72741 R15 2.06316 0.00000 -0.00007 0.00004 -0.00003 2.06313 R16 2.72084 0.00001 -0.00035 -0.00001 -0.00037 2.72047 R17 2.84567 -0.00003 0.00021 -0.00003 0.00019 2.84586 R18 2.06414 0.00000 0.00004 0.00002 0.00005 2.06420 R19 2.06931 -0.00001 -0.00001 -0.00003 -0.00004 2.06928 R20 2.06908 0.00000 -0.00002 0.00000 -0.00003 2.06905 R21 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A1 2.09821 0.00000 -0.00002 0.00003 0.00001 2.09822 A2 2.09486 -0.00001 -0.00002 -0.00006 -0.00008 2.09478 A3 2.09010 0.00001 0.00004 0.00003 0.00007 2.09017 A4 2.08923 0.00001 0.00000 0.00002 0.00002 2.08926 A5 2.09715 0.00000 -0.00004 0.00000 -0.00004 2.09711 A6 2.09678 -0.00001 0.00004 -0.00002 0.00002 2.09680 A7 2.09613 0.00000 0.00000 -0.00001 -0.00001 2.09612 A8 2.09662 0.00000 0.00005 -0.00002 0.00003 2.09665 A9 2.09042 0.00000 -0.00005 0.00003 -0.00002 2.09040 A10 2.10145 0.00000 0.00001 -0.00004 -0.00003 2.10142 A11 2.09361 0.00000 -0.00001 0.00002 0.00002 2.09363 A12 2.08813 0.00000 -0.00001 0.00002 0.00001 2.08813 A13 2.08159 0.00000 -0.00002 0.00007 0.00005 2.08165 A14 2.09201 -0.00004 0.00010 -0.00018 -0.00007 2.09193 A15 2.10945 0.00004 -0.00009 0.00010 0.00002 2.10947 A16 2.09969 -0.00001 0.00001 -0.00007 -0.00006 2.09963 A17 2.10791 0.00002 -0.00009 0.00018 0.00009 2.10800 A18 2.07544 -0.00001 0.00008 -0.00011 -0.00003 2.07541 A19 2.13452 0.00004 -0.00002 0.00020 0.00018 2.13469 A20 2.04775 0.00001 -0.00007 0.00005 -0.00002 2.04773 A21 2.00963 0.00001 0.00013 0.00009 0.00022 2.00985 A22 2.03861 -0.00004 0.00000 0.00004 0.00004 2.03865 A23 1.99152 -0.00002 -0.00003 -0.00055 -0.00058 1.99094 A24 2.13762 0.00003 -0.00025 0.00010 -0.00016 2.13746 A25 2.02993 -0.00002 0.00015 0.00005 0.00020 2.03013 A26 2.03444 0.00002 0.00002 0.00027 0.00029 2.03472 A27 1.98012 -0.00002 0.00039 -0.00046 -0.00007 1.98005 A28 2.02419 -0.00001 -0.00021 -0.00002 -0.00023 2.02396 A29 1.92819 0.00002 -0.00004 0.00017 0.00013 1.92832 A30 1.92611 -0.00003 -0.00001 -0.00018 -0.00018 1.92593 A31 1.93224 -0.00001 -0.00011 -0.00021 -0.00032 1.93192 A32 1.88548 0.00001 0.00008 0.00007 0.00015 1.88564 A33 1.89222 0.00000 0.00002 0.00008 0.00010 1.89233 A34 1.89846 0.00001 0.00006 0.00008 0.00013 1.89860 D1 -0.00514 0.00000 -0.00010 0.00008 -0.00002 -0.00516 D2 -3.13988 0.00000 0.00010 -0.00016 -0.00007 -3.13995 D3 3.13158 0.00000 0.00001 0.00003 0.00004 3.13162 D4 -0.00315 0.00000 0.00021 -0.00022 -0.00001 -0.00317 D5 -0.00035 0.00000 -0.00002 0.00002 0.00000 -0.00035 D6 3.12280 0.00000 -0.00003 -0.00008 -0.00011 3.12268 D7 -3.13709 0.00000 -0.00013 0.00008 -0.00006 -3.13714 D8 -0.01394 0.00000 -0.00015 -0.00002 -0.00017 -0.01411 D9 0.00160 0.00000 0.00015 -0.00016 -0.00001 0.00159 D10 -3.13387 0.00000 0.00007 -0.00007 0.00000 -3.13387 D11 3.13634 0.00000 -0.00005 0.00009 0.00004 3.13638 D12 0.00087 0.00000 -0.00013 0.00018 0.00005 0.00092 D13 0.00745 0.00000 -0.00007 0.00013 0.00006 0.00751 D14 -3.13461 0.00001 -0.00014 0.00028 0.00014 -3.13447 D15 -3.14024 0.00000 0.00001 0.00004 0.00005 -3.14019 D16 0.00088 0.00000 -0.00007 0.00019 0.00013 0.00101 D17 -0.01284 -0.00001 -0.00005 -0.00003 -0.00008 -0.01292 D18 3.11154 0.00000 -0.00013 -0.00001 -0.00014 3.11140 D19 3.12922 -0.00001 0.00002 -0.00018 -0.00016 3.12906 D20 -0.02958 -0.00001 -0.00006 -0.00016 -0.00022 -0.02980 D21 0.00929 0.00000 0.00010 -0.00005 0.00005 0.00934 D22 -3.11419 0.00001 0.00011 0.00005 0.00016 -3.11403 D23 -3.11492 0.00000 0.00018 -0.00006 0.00011 -3.11480 D24 0.04479 0.00001 0.00019 0.00003 0.00022 0.04501 D25 -2.24839 0.00000 0.00062 0.00004 0.00065 -2.24774 D26 2.83053 0.00000 0.00090 0.00002 0.00092 2.83145 D27 0.41109 0.00001 0.00087 0.00078 0.00165 0.41274 D28 0.87571 0.00000 0.00053 0.00005 0.00059 0.87630 D29 -0.32855 0.00001 0.00082 0.00004 0.00086 -0.32769 D30 -2.74799 0.00001 0.00078 0.00080 0.00159 -2.74641 D31 2.64414 -0.00001 -0.00011 -0.00024 -0.00035 2.64379 D32 -0.03256 -0.00001 0.00068 -0.00053 0.00015 -0.03241 D33 -0.00788 -0.00002 -0.00040 -0.00101 -0.00141 -0.00929 D34 -2.68458 -0.00002 0.00039 -0.00130 -0.00091 -2.68549 D35 2.52308 0.00002 0.00172 0.00220 0.00392 2.52700 D36 -1.67610 0.00003 0.00179 0.00228 0.00407 -1.67202 D37 0.42672 0.00002 0.00178 0.00212 0.00391 0.43063 D38 1.31979 0.00001 0.00145 0.00203 0.00348 1.32326 D39 -2.87939 0.00001 0.00152 0.00211 0.00363 -2.87576 D40 -0.77658 0.00001 0.00152 0.00195 0.00347 -0.77311 D41 -1.08199 0.00002 0.00102 0.00251 0.00353 -1.07847 D42 1.00201 0.00002 0.00109 0.00259 0.00368 1.00569 D43 3.10483 0.00002 0.00109 0.00243 0.00352 3.10835 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007603 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy=-3.473274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581868 -3.904027 1.631816 2 6 0 2.455437 -5.046633 0.836393 3 6 0 3.530522 -5.463730 0.048165 4 6 0 4.726017 -4.743150 0.056903 5 6 0 4.861121 -3.604131 0.860383 6 6 0 3.777428 -3.186177 1.644180 7 6 0 6.156092 -2.865868 0.889830 8 6 0 6.840233 -2.520562 2.154094 9 8 0 6.137610 -1.515758 1.399660 10 6 0 8.335564 -2.369190 2.248931 11 1 0 1.746033 -3.569780 2.239647 12 1 0 1.523478 -5.603967 0.826384 13 1 0 3.437404 -6.346319 -0.577870 14 1 0 5.559025 -5.066063 -0.562524 15 1 0 3.879795 -2.287949 2.244886 16 1 0 6.787345 -3.000786 0.009344 17 1 0 6.329323 -2.808703 3.075572 18 1 0 8.596315 -1.577398 2.958954 19 1 0 8.791194 -3.301452 2.598337 20 1 0 8.760585 -2.113207 1.274414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397938 0.000000 3 C 2.416727 1.396811 0.000000 4 C 2.789598 2.419760 1.395894 0.000000 5 C 2.424879 2.805120 2.426582 1.400428 0.000000 6 C 1.394570 2.421048 2.792038 2.417320 1.401219 7 C 3.795181 4.295746 3.788259 2.502613 1.490923 8 C 4.507818 5.229130 4.904219 3.715914 2.600903 9 O 4.289642 5.132518 4.920359 3.769835 2.506302 10 C 5.986783 6.613611 6.124375 4.844533 3.940165 11 H 1.086186 2.157190 3.402064 3.875755 3.406952 12 H 2.158403 1.085942 2.157201 3.404315 3.891061 13 H 3.402859 2.157217 1.086073 2.152583 3.408099 14 H 3.876715 3.404351 2.155436 1.087136 2.156149 15 H 2.161522 3.409250 3.877262 3.395788 2.147600 16 H 4.597205 4.861576 4.083441 2.699475 2.190578 17 H 4.162642 5.002923 4.903840 3.927472 2.774056 18 H 6.583925 7.365543 7.017017 5.781271 4.739549 19 H 6.312923 6.803817 6.233258 5.006301 4.307851 20 H 6.442928 6.967908 6.331133 4.967562 4.195247 6 7 8 9 10 6 C 0.000000 7 C 2.515887 0.000000 8 C 3.175504 1.478394 0.000000 9 O 2.901819 1.443283 1.439612 0.000000 10 C 4.670096 2.616092 1.505962 2.506114 0.000000 11 H 2.151348 4.665418 5.201831 4.920420 6.698016 12 H 3.405112 5.381666 6.287931 6.191309 7.674108 13 H 3.878096 4.653918 5.803387 5.876739 6.913779 14 H 3.402587 2.703086 3.937141 4.097510 4.783990 15 H 1.085422 2.711401 2.970949 2.531484 4.456511 16 H 3.430257 1.091759 2.198492 2.135520 2.794932 17 H 2.950176 2.193341 1.092325 2.125357 2.213935 18 H 5.247711 3.449075 2.149694 2.912118 1.095015 19 H 5.105052 3.170567 2.147881 3.415705 1.094896 20 H 5.110758 2.738209 2.151170 2.693071 1.093551 11 12 13 14 15 11 H 0.000000 12 H 2.486918 0.000000 13 H 4.302129 2.487193 0.000000 14 H 4.962855 4.301633 2.478018 0.000000 15 H 2.489189 4.308173 4.963269 4.291769 0.000000 16 H 5.541916 5.928946 4.770694 2.470054 3.736259 17 H 4.720652 5.997374 5.850263 4.350261 2.638449 18 H 7.170310 8.413449 7.865501 5.813494 4.822897 19 H 7.059388 7.826947 6.929833 4.853021 5.027321 20 H 7.228916 8.047475 7.048862 4.726910 4.979404 16 17 18 19 20 16 H 0.000000 17 H 3.106193 0.000000 18 H 3.741471 2.582433 0.000000 19 H 3.287659 2.555653 1.772113 0.000000 20 H 2.506367 3.104661 1.775317 1.779223 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205416 -1.254477 -0.218676 2 6 0 -3.048313 -0.140794 -0.277525 3 6 0 -2.521367 1.137401 -0.078460 4 6 0 -1.158670 1.300967 0.176144 5 6 0 -0.308426 0.189269 0.225242 6 6 0 -0.843195 -1.091306 0.031431 7 6 0 1.151403 0.381058 0.459696 8 6 0 2.178347 -0.222864 -0.415697 9 8 0 1.910234 -0.769140 0.888979 10 6 0 3.534270 0.399788 -0.619903 11 1 0 -2.611321 -2.251509 -0.363481 12 1 0 -4.109172 -0.269168 -0.470831 13 1 0 -3.171206 2.006820 -0.115546 14 1 0 -0.752176 2.296283 0.337308 15 1 0 -0.183532 -1.950820 0.096394 16 1 0 1.421808 1.308242 0.968764 17 1 0 1.811369 -0.848298 -1.232602 18 1 0 4.299654 -0.375741 -0.728531 19 1 0 3.539618 1.011027 -1.528284 20 1 0 3.801298 1.032023 0.231466 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6988846 0.7554397 0.6780763 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1057562781 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0922946571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.205416 -1.254477 -0.218676 2 C 2 1.9255 1.100 -3.048313 -0.140794 -0.277525 3 C 3 1.9255 1.100 -2.521367 1.137401 -0.078460 4 C 4 1.9255 1.100 -1.158670 1.300967 0.176144 5 C 5 1.9255 1.100 -0.308426 0.189269 0.225242 6 C 6 1.9255 1.100 -0.843195 -1.091306 0.031431 7 C 7 1.9255 1.100 1.151403 0.381058 0.459696 8 C 8 1.9255 1.100 2.178347 -0.222864 -0.415697 9 O 9 1.7500 1.100 1.910234 -0.769140 0.888979 10 C 10 1.9255 1.100 3.534270 0.399788 -0.619903 11 H 11 1.4430 1.100 -2.611321 -2.251509 -0.363481 12 H 12 1.4430 1.100 -4.109172 -0.269168 -0.470831 13 H 13 1.4430 1.100 -3.171206 2.006820 -0.115546 14 H 14 1.4430 1.100 -0.752176 2.296283 0.337308 15 H 15 1.4430 1.100 -0.183532 -1.950820 0.096394 16 H 16 1.4430 1.100 1.421808 1.308242 0.968764 17 H 17 1.4430 1.100 1.811369 -0.848298 -1.232602 18 H 18 1.4430 1.100 4.299654 -0.375741 -0.728531 19 H 19 1.4430 1.100 3.539618 1.011027 -1.528284 20 H 20 1.4430 1.100 3.801298 1.032023 0.231466 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 -0.000011 0.000023 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=208193185. 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= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.27D-15 for 1392 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1549 700. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201031731 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0096 D1PCM: C-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 -0.000007037 -0.000021482 -0.000007589 2 6 -0.000006382 0.000023552 0.000017239 3 6 0.000022318 0.000003601 -0.000007224 4 6 -0.000004513 -0.000032106 -0.000016959 5 6 0.000003118 0.000049809 0.000047617 6 6 -0.000010918 -0.000015909 -0.000004970 7 6 -0.000091591 0.000017521 -0.000019823 8 6 0.000194319 -0.000027050 0.000075570 9 8 -0.000045193 0.000001828 -0.000062731 10 6 -0.000073371 0.000003179 0.000005343 11 1 -0.000000616 0.000002796 0.000000347 12 1 -0.000000089 -0.000003349 0.000004592 13 1 -0.000007898 -0.000000772 0.000002452 14 1 -0.000004633 0.000003830 -0.000004896 15 1 0.000013405 0.000005022 -0.000005463 16 1 0.000019398 -0.000007946 0.000011463 17 1 -0.000019439 0.000017014 -0.000024905 18 1 0.000010582 -0.000017525 0.000010162 19 1 0.000002689 -0.000013780 -0.000022086 20 1 0.000005852 0.000011767 0.000001860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194319 RMS 0.000035791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062541 RMS 0.000015903 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -5.62D-07 DEPred=-3.47D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.16D-02 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00295 0.01612 0.02003 0.02077 Eigenvalues --- 0.02106 0.02126 0.02158 0.02166 0.02196 Eigenvalues --- 0.02222 0.02403 0.02869 0.03494 0.05987 Eigenvalues --- 0.06023 0.12879 0.13958 0.14841 0.15905 Eigenvalues --- 0.15974 0.16001 0.16006 0.16019 0.16101 Eigenvalues --- 0.16233 0.16333 0.17264 0.21907 0.22057 Eigenvalues --- 0.22704 0.23353 0.25965 0.30959 0.31811 Eigenvalues --- 0.33898 0.34246 0.34268 0.34838 0.34993 Eigenvalues --- 0.35093 0.35166 0.35194 0.35203 0.35255 Eigenvalues --- 0.35350 0.36188 0.39070 0.41796 0.42157 Eigenvalues --- 0.45830 0.46163 0.46360 0.47135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.74171621D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79846 -0.67929 -0.24202 0.11272 0.01013 Iteration 1 RMS(Cart)= 0.00185891 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64172 -0.00002 0.00002 -0.00001 0.00001 2.64173 R2 2.63536 0.00001 -0.00001 -0.00001 -0.00002 2.63533 R3 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R4 2.63959 0.00001 -0.00004 0.00002 -0.00002 2.63957 R5 2.05213 0.00000 0.00000 0.00000 0.00000 2.05214 R6 2.63786 -0.00001 0.00005 -0.00003 0.00002 2.63787 R7 2.05238 0.00000 0.00000 0.00001 0.00000 2.05239 R8 2.64642 0.00003 -0.00006 0.00010 0.00004 2.64646 R9 2.05439 0.00000 0.00000 -0.00001 -0.00001 2.05438 R10 2.64792 -0.00001 0.00008 -0.00007 0.00001 2.64793 R11 2.81744 -0.00001 -0.00001 -0.00012 -0.00012 2.81731 R12 2.05115 0.00000 -0.00006 0.00006 0.00000 2.05114 R13 2.79376 0.00004 0.00000 0.00003 0.00003 2.79379 R14 2.72741 -0.00003 0.00035 -0.00011 0.00024 2.72765 R15 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06311 R16 2.72047 0.00006 -0.00012 0.00012 0.00001 2.72048 R17 2.84586 -0.00006 0.00011 -0.00017 -0.00006 2.84579 R18 2.06420 -0.00001 0.00003 -0.00003 0.00000 2.06419 R19 2.06928 0.00000 -0.00003 0.00000 -0.00003 2.06925 R20 2.06905 0.00001 -0.00003 0.00004 0.00001 2.06906 R21 2.06651 0.00000 -0.00001 0.00001 0.00000 2.06651 A1 2.09822 0.00000 0.00000 0.00001 0.00000 2.09822 A2 2.09478 0.00000 -0.00009 0.00004 -0.00005 2.09473 A3 2.09017 0.00000 0.00009 -0.00005 0.00004 2.09022 A4 2.08926 0.00000 0.00003 0.00001 0.00003 2.08929 A5 2.09711 0.00000 -0.00003 0.00001 -0.00002 2.09709 A6 2.09680 0.00000 0.00000 -0.00002 -0.00001 2.09679 A7 2.09612 0.00000 0.00002 -0.00003 -0.00001 2.09611 A8 2.09665 -0.00001 -0.00001 0.00000 -0.00001 2.09663 A9 2.09040 0.00001 -0.00001 0.00004 0.00003 2.09043 A10 2.10142 0.00000 -0.00007 0.00004 -0.00003 2.10139 A11 2.09363 0.00000 0.00007 -0.00005 0.00002 2.09365 A12 2.08813 0.00000 0.00000 0.00001 0.00001 2.08814 A13 2.08165 -0.00001 0.00008 -0.00004 0.00004 2.08169 A14 2.09193 -0.00003 -0.00020 0.00004 -0.00016 2.09177 A15 2.10947 0.00004 0.00012 0.00000 0.00012 2.10959 A16 2.09963 0.00000 -0.00006 0.00003 -0.00003 2.09960 A17 2.10800 0.00001 0.00017 0.00000 0.00017 2.10817 A18 2.07541 -0.00002 -0.00011 -0.00003 -0.00014 2.07527 A19 2.13469 0.00001 0.00017 -0.00011 0.00006 2.13476 A20 2.04773 0.00000 0.00017 0.00003 0.00020 2.04793 A21 2.00985 0.00001 0.00020 0.00003 0.00023 2.01008 A22 2.03865 -0.00003 -0.00019 -0.00018 -0.00037 2.03828 A23 1.99094 0.00000 -0.00048 0.00029 -0.00019 1.99075 A24 2.13746 0.00004 0.00008 -0.00007 0.00001 2.13747 A25 2.03013 -0.00004 -0.00014 -0.00012 -0.00026 2.02987 A26 2.03472 0.00003 0.00029 0.00015 0.00044 2.03516 A27 1.98005 -0.00002 -0.00022 0.00010 -0.00012 1.97993 A28 2.02396 0.00000 -0.00006 0.00005 -0.00001 2.02396 A29 1.92832 0.00001 0.00016 0.00007 0.00023 1.92855 A30 1.92593 -0.00001 -0.00024 0.00003 -0.00021 1.92572 A31 1.93192 0.00001 -0.00026 0.00010 -0.00017 1.93176 A32 1.88564 0.00000 0.00014 -0.00007 0.00007 1.88571 A33 1.89233 -0.00001 0.00011 -0.00003 0.00008 1.89241 A34 1.89860 0.00000 0.00011 -0.00011 0.00000 1.89860 D1 -0.00516 0.00000 -0.00026 0.00016 -0.00009 -0.00526 D2 -3.13995 0.00000 -0.00015 -0.00001 -0.00015 -3.14010 D3 3.13162 0.00000 -0.00007 -0.00001 -0.00009 3.13153 D4 -0.00317 0.00000 0.00004 -0.00018 -0.00015 -0.00331 D5 -0.00035 0.00000 0.00000 0.00004 0.00004 -0.00030 D6 3.12268 0.00000 -0.00001 -0.00002 -0.00003 3.12265 D7 -3.13714 0.00000 -0.00018 0.00022 0.00004 -3.13710 D8 -0.01411 0.00000 -0.00019 0.00015 -0.00004 -0.01415 D9 0.00159 0.00000 0.00020 -0.00013 0.00006 0.00165 D10 -3.13387 0.00000 0.00014 -0.00010 0.00004 -3.13383 D11 3.13638 0.00000 0.00008 0.00003 0.00012 3.13650 D12 0.00092 0.00000 0.00003 0.00006 0.00010 0.00102 D13 0.00751 0.00000 0.00012 -0.00010 0.00002 0.00753 D14 -3.13447 0.00000 0.00021 -0.00007 0.00014 -3.13434 D15 -3.14019 0.00000 0.00017 -0.00013 0.00004 -3.14015 D16 0.00101 0.00000 0.00026 -0.00010 0.00016 0.00117 D17 -0.01292 0.00000 -0.00037 0.00030 -0.00007 -0.01299 D18 3.11140 0.00000 -0.00019 -0.00003 -0.00022 3.11118 D19 3.12906 0.00000 -0.00046 0.00027 -0.00019 3.12888 D20 -0.02980 0.00000 -0.00028 -0.00006 -0.00034 -0.03014 D21 0.00934 0.00000 0.00031 -0.00027 0.00004 0.00938 D22 -3.11403 0.00000 0.00032 -0.00021 0.00011 -3.11393 D23 -3.11480 0.00000 0.00013 0.00006 0.00019 -3.11461 D24 0.04501 0.00000 0.00014 0.00013 0.00026 0.04527 D25 -2.24774 0.00002 0.00068 0.00053 0.00121 -2.24653 D26 2.83145 -0.00001 0.00069 0.00047 0.00116 2.83261 D27 0.41274 -0.00001 0.00103 -0.00011 0.00093 0.41367 D28 0.87630 0.00002 0.00087 0.00019 0.00106 0.87736 D29 -0.32769 -0.00001 0.00088 0.00013 0.00101 -0.32669 D30 -2.74641 -0.00001 0.00122 -0.00045 0.00077 -2.74563 D31 2.64379 -0.00001 -0.00050 -0.00030 -0.00080 2.64300 D32 -0.03241 -0.00002 -0.00022 0.00003 -0.00019 -0.03259 D33 -0.00929 0.00001 -0.00096 0.00029 -0.00066 -0.00996 D34 -2.68549 0.00000 -0.00067 0.00062 -0.00005 -2.68555 D35 2.52700 0.00001 0.00309 0.00180 0.00489 2.53189 D36 -1.67202 0.00001 0.00321 0.00178 0.00499 -1.66703 D37 0.43063 0.00001 0.00302 0.00173 0.00475 0.43538 D38 1.32326 0.00002 0.00272 0.00184 0.00456 1.32782 D39 -2.87576 0.00002 0.00284 0.00183 0.00466 -2.87110 D40 -0.77311 0.00002 0.00265 0.00177 0.00442 -0.76869 D41 -1.07847 0.00001 0.00279 0.00143 0.00422 -1.07425 D42 1.00569 0.00001 0.00291 0.00141 0.00432 1.01001 D43 3.10835 0.00000 0.00272 0.00136 0.00408 3.11242 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009525 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.592670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581514 -3.903631 1.631293 2 6 0 2.455709 -5.046887 0.836696 3 6 0 3.531128 -5.464233 0.049077 4 6 0 4.726409 -4.743279 0.057647 5 6 0 4.860903 -3.603647 0.860395 6 6 0 3.776842 -3.185417 1.643541 7 6 0 6.155748 -2.865291 0.889776 8 6 0 6.840203 -2.520242 2.153961 9 8 0 6.137504 -1.515172 1.399944 10 6 0 8.335595 -2.369722 2.248666 11 1 0 1.745335 -3.569212 2.238555 12 1 0 1.523957 -5.604574 0.826900 13 1 0 3.438437 -6.347315 -0.576329 14 1 0 5.559660 -5.066288 -0.561394 15 1 0 3.878890 -2.286665 2.243513 16 1 0 6.787112 -2.999957 0.009341 17 1 0 6.329281 -2.808627 3.075352 18 1 0 8.597202 -1.581432 2.962239 19 1 0 8.790976 -3.303887 2.593297 20 1 0 8.759984 -2.109369 1.275031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397944 0.000000 3 C 2.416744 1.396799 0.000000 4 C 2.789614 2.419747 1.395903 0.000000 5 C 2.424848 2.805078 2.426585 1.400447 0.000000 6 C 1.394557 2.421046 2.792076 2.417368 1.401222 7 C 3.795147 4.295633 3.788126 2.502456 1.490857 8 C 4.508146 5.229045 4.903834 3.715447 2.600905 9 O 4.289909 5.132823 4.920682 3.770096 2.506502 10 C 5.986942 6.613163 6.123486 4.843610 3.939968 11 H 1.086185 2.157165 3.402054 3.875770 3.406945 12 H 2.158399 1.085944 2.157184 3.404304 3.891021 13 H 3.402868 2.157199 1.086076 2.152610 3.408123 14 H 3.876725 3.404342 2.155453 1.087131 2.156168 15 H 2.161613 3.409311 3.877295 3.395769 2.147512 16 H 4.597217 4.861634 4.083584 2.699629 2.190665 17 H 4.162943 5.002594 4.903084 3.926654 2.773846 18 H 6.584263 7.365137 7.016249 5.780740 4.739940 19 H 6.312096 6.801419 6.229457 5.002206 4.305609 20 H 6.443585 6.968862 6.332377 4.968826 4.196144 6 7 8 9 10 6 C 0.000000 7 C 2.515916 0.000000 8 C 3.176030 1.478412 0.000000 9 O 2.902031 1.443408 1.439616 0.000000 10 C 4.670521 2.616086 1.505929 2.506430 0.000000 11 H 2.151363 4.665452 5.202420 4.920721 6.698538 12 H 3.405102 5.381553 6.287820 6.191641 7.673598 13 H 3.878136 4.653787 5.802843 5.877094 6.912597 14 H 3.402624 2.702887 3.936406 4.097703 4.782647 15 H 1.085419 2.711363 2.971861 2.531432 4.457482 16 H 3.430267 1.091752 2.198259 2.135499 2.794562 17 H 2.950762 2.193186 1.092322 2.125275 2.213898 18 H 5.248581 3.450231 2.149819 2.914664 1.095000 19 H 5.104665 3.168403 2.147703 3.415333 1.094900 20 H 5.111300 2.738957 2.151021 2.691854 1.093551 11 12 13 14 15 11 H 0.000000 12 H 2.486861 0.000000 13 H 4.302095 2.487158 0.000000 14 H 4.962864 4.301629 2.478072 0.000000 15 H 2.489379 4.308250 4.963304 4.291712 0.000000 16 H 5.541927 5.929016 4.770895 2.470242 3.736049 17 H 4.721364 5.996999 5.849279 4.349168 2.639852 18 H 7.170988 8.412856 7.864347 5.812647 4.824561 19 H 7.059553 7.824505 6.925219 4.847631 5.028486 20 H 7.229441 8.048439 7.050290 4.728414 4.979405 16 17 18 19 20 16 H 0.000000 17 H 3.105904 0.000000 18 H 3.742759 2.581136 0.000000 19 H 3.284003 2.556873 1.772150 0.000000 20 H 2.507458 3.104582 1.775355 1.779230 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205780 -1.254125 -0.219125 2 6 0 -3.048229 -0.140090 -0.277872 3 6 0 -2.520900 1.137839 -0.078202 4 6 0 -1.158206 1.300821 0.176840 5 6 0 -0.308395 0.188759 0.225740 6 6 0 -0.843571 -1.091566 0.031376 7 6 0 1.151389 0.380140 0.460387 8 6 0 2.178344 -0.222557 -0.415867 9 8 0 1.910478 -0.770626 0.888112 10 6 0 3.533887 0.400873 -0.619974 11 1 0 -2.612085 -2.250935 -0.364329 12 1 0 -4.109064 -0.268004 -0.471628 13 1 0 -3.170437 2.007491 -0.115180 14 1 0 -0.751401 2.295906 0.338606 15 1 0 -0.184124 -1.951244 0.096324 16 1 0 1.422119 1.306650 0.970492 17 1 0 1.811109 -0.846926 -1.233467 18 1 0 4.299015 -0.374039 -0.734503 19 1 0 3.536982 1.016913 -1.525121 20 1 0 3.802829 1.028638 0.234097 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6979194 0.7554965 0.6780961 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1031442548 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0896823096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.205780 -1.254125 -0.219125 2 C 2 1.9255 1.100 -3.048229 -0.140090 -0.277872 3 C 3 1.9255 1.100 -2.520900 1.137839 -0.078202 4 C 4 1.9255 1.100 -1.158206 1.300821 0.176840 5 C 5 1.9255 1.100 -0.308395 0.188759 0.225740 6 C 6 1.9255 1.100 -0.843571 -1.091566 0.031376 7 C 7 1.9255 1.100 1.151389 0.380140 0.460387 8 C 8 1.9255 1.100 2.178344 -0.222557 -0.415867 9 O 9 1.7500 1.100 1.910478 -0.770626 0.888112 10 C 10 1.9255 1.100 3.533887 0.400873 -0.619974 11 H 11 1.4430 1.100 -2.612085 -2.250935 -0.364329 12 H 12 1.4430 1.100 -4.109064 -0.268004 -0.471628 13 H 13 1.4430 1.100 -3.170437 2.007491 -0.115180 14 H 14 1.4430 1.100 -0.751401 2.295906 0.338606 15 H 15 1.4430 1.100 -0.184124 -1.951244 0.096324 16 H 16 1.4430 1.100 1.422119 1.306650 0.970492 17 H 17 1.4430 1.100 1.811109 -0.846926 -1.233467 18 H 18 1.4430 1.100 4.299015 -0.374039 -0.734503 19 H 19 1.4430 1.100 3.536982 1.016913 -1.525121 20 H 20 1.4430 1.100 3.802829 1.028638 0.234097 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000434 -0.000025 0.000036 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=208189745. 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= 8019675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1211 241. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1312 867. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201032111 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0096 D1PCM: C-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 -0.000019675 -0.000029446 -0.000007816 2 6 -0.000016646 0.000025610 0.000028747 3 6 0.000037850 0.000005741 -0.000010699 4 6 -0.000027635 -0.000023237 -0.000015136 5 6 -0.000004640 0.000021870 0.000031056 6 6 0.000021320 -0.000005847 -0.000018785 7 6 -0.000004902 0.000107944 0.000009658 8 6 0.000118160 -0.000057613 0.000090613 9 8 -0.000042339 -0.000045757 -0.000075169 10 6 -0.000075966 0.000007013 -0.000014281 11 1 0.000002048 0.000005705 0.000003374 12 1 -0.000000985 0.000000379 0.000001264 13 1 -0.000005520 0.000001151 0.000002109 14 1 -0.000000699 -0.000001269 -0.000000697 15 1 0.000003364 0.000001110 0.000005938 16 1 -0.000005720 -0.000014564 -0.000011717 17 1 -0.000009962 0.000015514 -0.000014563 18 1 0.000011903 -0.000008239 0.000004211 19 1 0.000011781 -0.000007121 -0.000007904 20 1 0.000008264 0.000001057 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118160 RMS 0.000032387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066706 RMS 0.000013901 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.80D-07 DEPred=-2.59D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.40D-02 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00295 0.01624 0.02007 0.02079 Eigenvalues --- 0.02109 0.02125 0.02158 0.02164 0.02205 Eigenvalues --- 0.02220 0.02419 0.02857 0.03398 0.05965 Eigenvalues --- 0.06019 0.11862 0.14421 0.14994 0.15762 Eigenvalues --- 0.15971 0.16000 0.16004 0.16026 0.16075 Eigenvalues --- 0.16270 0.16300 0.17209 0.21800 0.22067 Eigenvalues --- 0.22424 0.23352 0.25469 0.30388 0.31853 Eigenvalues --- 0.33696 0.34201 0.34259 0.34491 0.34978 Eigenvalues --- 0.35096 0.35189 0.35192 0.35221 0.35309 Eigenvalues --- 0.35426 0.36184 0.39028 0.41761 0.42157 Eigenvalues --- 0.45667 0.46173 0.46398 0.47157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.81224920D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54111 -0.72306 0.01529 0.21153 -0.04487 Iteration 1 RMS(Cart)= 0.00059825 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64173 -0.00002 -0.00002 -0.00004 -0.00006 2.64167 R2 2.63533 0.00002 0.00000 0.00004 0.00004 2.63537 R3 2.05259 0.00000 0.00000 0.00001 0.00000 2.05259 R4 2.63957 0.00002 0.00002 0.00004 0.00006 2.63963 R5 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R6 2.63787 -0.00002 -0.00003 -0.00003 -0.00005 2.63782 R7 2.05239 0.00000 0.00001 -0.00001 0.00000 2.05238 R8 2.64646 0.00002 0.00008 -0.00002 0.00006 2.64653 R9 2.05438 0.00000 -0.00001 0.00001 0.00000 2.05438 R10 2.64793 -0.00002 -0.00005 0.00001 -0.00004 2.64788 R11 2.81731 0.00001 -0.00008 0.00007 -0.00001 2.81730 R12 2.05114 0.00000 0.00002 -0.00001 0.00001 2.05116 R13 2.79379 0.00003 0.00012 0.00001 0.00013 2.79392 R14 2.72765 -0.00007 -0.00013 -0.00016 -0.00028 2.72736 R15 2.06311 0.00001 0.00001 0.00002 0.00003 2.06314 R16 2.72048 0.00005 0.00017 0.00009 0.00025 2.72073 R17 2.84579 -0.00005 -0.00017 -0.00004 -0.00020 2.84559 R18 2.06419 -0.00001 -0.00003 -0.00001 -0.00004 2.06415 R19 2.06925 0.00000 -0.00001 0.00001 0.00000 2.06925 R20 2.06906 0.00001 0.00002 0.00001 0.00003 2.06909 R21 2.06651 0.00000 0.00001 0.00000 0.00000 2.06652 A1 2.09822 0.00000 0.00001 -0.00002 -0.00002 2.09821 A2 2.09473 0.00001 0.00001 0.00002 0.00003 2.09476 A3 2.09022 0.00000 -0.00002 0.00000 -0.00001 2.09021 A4 2.08929 0.00000 0.00002 -0.00002 0.00000 2.08929 A5 2.09709 0.00000 0.00001 0.00000 0.00001 2.09710 A6 2.09679 0.00000 -0.00003 0.00001 -0.00001 2.09677 A7 2.09611 0.00000 -0.00002 0.00003 0.00001 2.09612 A8 2.09663 0.00000 -0.00002 -0.00002 -0.00004 2.09659 A9 2.09043 0.00000 0.00004 -0.00002 0.00002 2.09045 A10 2.10139 0.00000 0.00000 -0.00001 -0.00001 2.10138 A11 2.09365 0.00000 -0.00001 0.00002 0.00001 2.09366 A12 2.08814 0.00000 0.00001 -0.00001 0.00000 2.08814 A13 2.08169 -0.00001 0.00000 -0.00002 -0.00002 2.08167 A14 2.09177 0.00000 -0.00006 0.00003 -0.00003 2.09174 A15 2.10959 0.00001 0.00006 0.00000 0.00006 2.10965 A16 2.09960 0.00001 0.00000 0.00003 0.00003 2.09963 A17 2.10817 0.00000 0.00007 -0.00005 0.00002 2.10819 A18 2.07527 0.00000 -0.00008 0.00002 -0.00005 2.07521 A19 2.13476 -0.00001 -0.00004 -0.00001 -0.00006 2.13470 A20 2.04793 -0.00002 0.00010 -0.00003 0.00008 2.04801 A21 2.01008 -0.00001 0.00003 -0.00009 -0.00006 2.01002 A22 2.03828 0.00001 -0.00012 0.00013 0.00001 2.03829 A23 1.99075 0.00001 0.00003 -0.00001 0.00002 1.99077 A24 2.13747 0.00002 0.00005 -0.00001 0.00004 2.13752 A25 2.02987 -0.00001 -0.00012 0.00001 -0.00011 2.02977 A26 2.03516 0.00003 0.00016 -0.00003 0.00013 2.03529 A27 1.97993 -0.00001 -0.00014 -0.00007 -0.00022 1.97971 A28 2.02396 0.00000 0.00007 0.00008 0.00015 2.02410 A29 1.92855 0.00001 0.00008 0.00009 0.00017 1.92873 A30 1.92572 0.00001 -0.00005 0.00001 -0.00004 1.92568 A31 1.93176 0.00001 0.00006 -0.00003 0.00002 1.93178 A32 1.88571 -0.00001 -0.00002 -0.00004 -0.00006 1.88564 A33 1.89241 -0.00001 0.00000 0.00000 0.00000 1.89240 A34 1.89860 -0.00001 -0.00006 -0.00003 -0.00010 1.89850 D1 -0.00526 0.00000 0.00008 -0.00014 -0.00006 -0.00532 D2 -3.14010 0.00000 -0.00006 0.00005 -0.00001 -3.14011 D3 3.13153 0.00000 -0.00002 -0.00005 -0.00007 3.13146 D4 -0.00331 0.00000 -0.00017 0.00014 -0.00002 -0.00334 D5 -0.00030 0.00000 0.00003 -0.00004 -0.00001 -0.00031 D6 3.12265 0.00000 -0.00002 0.00010 0.00007 3.12272 D7 -3.13710 0.00000 0.00014 -0.00013 0.00000 -3.13710 D8 -0.01415 0.00000 0.00008 0.00001 0.00009 -0.01406 D9 0.00165 0.00000 -0.00009 0.00012 0.00003 0.00169 D10 -3.13383 0.00000 -0.00005 0.00010 0.00005 -3.13378 D11 3.13650 0.00000 0.00005 -0.00007 -0.00002 3.13648 D12 0.00102 0.00000 0.00009 -0.00010 0.00000 0.00101 D13 0.00753 0.00000 -0.00001 0.00008 0.00007 0.00760 D14 -3.13434 0.00000 0.00007 -0.00006 0.00001 -3.13433 D15 -3.14015 0.00000 -0.00005 0.00011 0.00006 -3.14009 D16 0.00117 0.00000 0.00003 -0.00003 0.00000 0.00116 D17 -0.01299 0.00000 0.00013 -0.00027 -0.00014 -0.01313 D18 3.11118 0.00000 -0.00011 0.00005 -0.00006 3.11111 D19 3.12888 0.00000 0.00004 -0.00012 -0.00008 3.12880 D20 -0.03014 0.00000 -0.00020 0.00019 0.00000 -0.03014 D21 0.00938 0.00000 -0.00014 0.00024 0.00011 0.00948 D22 -3.11393 0.00000 -0.00008 0.00011 0.00003 -3.11390 D23 -3.11461 0.00000 0.00011 -0.00008 0.00003 -3.11458 D24 0.04527 0.00000 0.00016 -0.00021 -0.00005 0.04523 D25 -2.24653 0.00001 0.00086 -0.00067 0.00019 -2.24633 D26 2.83261 -0.00001 0.00074 -0.00073 0.00001 2.83262 D27 0.41367 0.00000 0.00052 -0.00057 -0.00004 0.41362 D28 0.87736 0.00001 0.00062 -0.00035 0.00027 0.87763 D29 -0.32669 -0.00001 0.00050 -0.00041 0.00009 -0.32660 D30 -2.74563 0.00000 0.00028 -0.00025 0.00003 -2.74560 D31 2.64300 0.00000 -0.00031 0.00008 -0.00023 2.64276 D32 -0.03259 -0.00002 -0.00035 -0.00013 -0.00047 -0.03307 D33 -0.00996 0.00001 0.00000 0.00003 0.00003 -0.00993 D34 -2.68555 0.00000 -0.00004 -0.00018 -0.00021 -2.68576 D35 2.53189 -0.00001 0.00126 0.00045 0.00171 2.53360 D36 -1.66703 -0.00001 0.00125 0.00046 0.00172 -1.66532 D37 0.43538 -0.00001 0.00118 0.00041 0.00159 0.43696 D38 1.32782 0.00002 0.00130 0.00057 0.00187 1.32969 D39 -2.87110 0.00002 0.00129 0.00059 0.00188 -2.86922 D40 -0.76869 0.00002 0.00122 0.00053 0.00175 -0.76694 D41 -1.07425 0.00000 0.00125 0.00064 0.00189 -1.07236 D42 1.01001 0.00000 0.00124 0.00065 0.00189 1.01191 D43 3.11242 0.00000 0.00116 0.00060 0.00176 3.11419 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002959 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-5.946987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581453 -3.903565 1.631213 2 6 0 2.455789 -5.046968 0.836861 3 6 0 3.531285 -5.464352 0.049312 4 6 0 4.726477 -4.743304 0.057760 5 6 0 4.860887 -3.603537 0.860389 6 6 0 3.776749 -3.185255 1.643363 7 6 0 6.155702 -2.865135 0.889681 8 6 0 6.840226 -2.520122 2.153920 9 8 0 6.137520 -1.515084 1.399611 10 6 0 8.335529 -2.369837 2.248697 11 1 0 1.745227 -3.569059 2.238363 12 1 0 1.524092 -5.604751 0.827128 13 1 0 3.438649 -6.347550 -0.575938 14 1 0 5.559766 -5.066335 -0.561222 15 1 0 3.878752 -2.286400 2.243199 16 1 0 6.787060 -2.999972 0.009250 17 1 0 6.329055 -2.808214 3.075242 18 1 0 8.597437 -1.582772 2.963512 19 1 0 8.790876 -3.304624 2.591731 20 1 0 8.759858 -2.108015 1.275428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397912 0.000000 3 C 2.416743 1.396830 0.000000 4 C 2.789631 2.419759 1.395875 0.000000 5 C 2.424871 2.805092 2.426585 1.400481 0.000000 6 C 1.394579 2.421024 2.792048 2.417361 1.401200 7 C 3.795189 4.295642 3.788101 2.502457 1.490853 8 C 4.508246 5.229042 4.903769 3.715421 2.600921 9 O 4.289999 5.132838 4.920618 3.770014 2.506430 10 C 5.986902 6.612991 6.123241 4.843429 3.939868 11 H 1.086186 2.157156 3.402070 3.875788 3.406954 12 H 2.158380 1.085945 2.157205 3.404305 3.891036 13 H 3.402846 2.157204 1.086075 2.152599 3.408138 14 H 3.876745 3.404362 2.155436 1.087133 2.156197 15 H 2.161651 3.409303 3.877274 3.395756 2.147464 16 H 4.597213 4.861588 4.083484 2.699547 2.190633 17 H 4.162875 5.002454 4.902941 3.926579 2.773739 18 H 6.584312 7.364994 7.016062 5.780717 4.740088 19 H 6.311755 6.800636 6.228291 5.001014 4.304847 20 H 6.443855 6.969295 6.332956 4.969469 4.196525 6 7 8 9 10 6 C 0.000000 7 C 2.515934 0.000000 8 C 3.176154 1.478481 0.000000 9 O 2.902089 1.443259 1.439750 0.000000 10 C 4.670526 2.616084 1.505822 2.506551 0.000000 11 H 2.151375 4.665484 5.202539 4.920829 6.698532 12 H 3.405095 5.381563 6.287813 6.191674 7.673409 13 H 3.878108 4.653776 5.802762 5.877025 6.912322 14 H 3.402617 2.702876 3.936340 4.097566 4.782427 15 H 1.085426 2.711355 2.972023 2.531521 4.457561 16 H 3.430251 1.091766 2.198338 2.135392 2.794629 17 H 2.950712 2.193164 1.092304 2.125232 2.213886 18 H 5.248788 3.450697 2.149851 2.915745 1.095002 19 H 5.104421 3.167691 2.147593 3.415246 1.094915 20 H 5.111477 2.739282 2.150946 2.691403 1.093554 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 4.302090 2.487141 0.000000 14 H 4.962884 4.301636 2.478077 0.000000 15 H 2.489412 4.308264 4.963282 4.291693 0.000000 16 H 5.541921 5.928965 4.770805 2.470130 3.736036 17 H 4.721306 5.996858 5.849141 4.349113 2.639804 18 H 7.171051 8.412650 7.864090 5.812608 4.824928 19 H 7.059459 7.823717 6.923861 4.846113 5.028639 20 H 7.229589 8.048879 7.050992 4.729221 4.979317 16 17 18 19 20 16 H 0.000000 17 H 3.105937 0.000000 18 H 3.743473 2.580650 0.000000 19 H 3.282880 2.557492 1.772122 0.000000 20 H 2.508133 3.104580 1.775356 1.779182 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205859 -1.254067 -0.219209 2 6 0 -3.048190 -0.139986 -0.278012 3 6 0 -2.520770 1.137918 -0.078202 4 6 0 -1.158119 1.300793 0.176987 5 6 0 -0.308357 0.188648 0.225828 6 6 0 -0.843639 -1.091600 0.031413 7 6 0 1.151417 0.379966 0.460562 8 6 0 2.178381 -0.222553 -0.415921 9 8 0 1.910466 -0.770682 0.888171 10 6 0 3.533754 0.400952 -0.620143 11 1 0 -2.612209 -2.250855 -0.364446 12 1 0 -4.109021 -0.267791 -0.471869 13 1 0 -3.170268 2.007598 -0.115189 14 1 0 -0.751256 2.295838 0.338867 15 1 0 -0.184223 -1.951311 0.096345 16 1 0 1.422094 1.306474 0.970729 17 1 0 1.811023 -0.847028 -1.233360 18 1 0 4.298795 -0.373759 -0.736608 19 1 0 3.536139 1.018474 -1.524300 20 1 0 3.803488 1.027384 0.234658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6976270 0.7555085 0.6781154 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1036019105 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0901400218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.205859 -1.254067 -0.219209 2 C 2 1.9255 1.100 -3.048190 -0.139986 -0.278012 3 C 3 1.9255 1.100 -2.520770 1.137918 -0.078202 4 C 4 1.9255 1.100 -1.158119 1.300793 0.176987 5 C 5 1.9255 1.100 -0.308357 0.188648 0.225828 6 C 6 1.9255 1.100 -0.843639 -1.091600 0.031413 7 C 7 1.9255 1.100 1.151417 0.379966 0.460562 8 C 8 1.9255 1.100 2.178381 -0.222553 -0.415921 9 O 9 1.7500 1.100 1.910466 -0.770682 0.888171 10 C 10 1.9255 1.100 3.533754 0.400952 -0.620143 11 H 11 1.4430 1.100 -2.612209 -2.250855 -0.364446 12 H 12 1.4430 1.100 -4.109021 -0.267791 -0.471869 13 H 13 1.4430 1.100 -3.170268 2.007598 -0.115189 14 H 14 1.4430 1.100 -0.751256 2.295838 0.338867 15 H 15 1.4430 1.100 -0.184223 -1.951311 0.096345 16 H 16 1.4430 1.100 1.422094 1.306474 0.970729 17 H 17 1.4430 1.100 1.811023 -0.847028 -1.233360 18 H 18 1.4430 1.100 4.298795 -0.373759 -0.736608 19 H 19 1.4430 1.100 3.536139 1.018474 -1.524300 20 H 20 1.4430 1.100 3.803488 1.027384 0.234658 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000006 0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=208186307. 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 266. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1164 592. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 266. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1537 758. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201032208 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0096 D1PCM: C-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 -0.000006703 -0.000008888 0.000000517 2 6 -0.000008099 0.000009168 0.000007350 3 6 0.000010797 0.000002277 -0.000003180 4 6 -0.000013676 -0.000007331 0.000001226 5 6 -0.000013556 -0.000002466 0.000000972 6 6 0.000020054 0.000000895 -0.000003878 7 6 0.000026246 0.000071601 0.000019471 8 6 0.000016071 -0.000029647 0.000022912 9 8 -0.000016930 -0.000018935 -0.000026265 10 6 -0.000015908 0.000002624 -0.000010714 11 1 0.000002830 0.000003756 0.000003682 12 1 -0.000000117 0.000000422 0.000001582 13 1 -0.000003833 0.000000760 0.000000806 14 1 -0.000001393 -0.000001142 0.000000452 15 1 -0.000002231 -0.000000636 0.000004663 16 1 -0.000005218 -0.000016657 -0.000006530 17 1 -0.000001040 0.000002075 -0.000006177 18 1 0.000005117 -0.000003854 -0.000000709 19 1 0.000007107 -0.000002658 -0.000003271 20 1 0.000000481 -0.000001365 -0.000002909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071601 RMS 0.000013828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026263 RMS 0.000005576 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -9.72D-08 DEPred=-5.95D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.44D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00298 0.01629 0.02059 0.02089 Eigenvalues --- 0.02111 0.02130 0.02159 0.02163 0.02213 Eigenvalues --- 0.02228 0.02297 0.02879 0.03479 0.05943 Eigenvalues --- 0.06016 0.10665 0.13933 0.15045 0.15753 Eigenvalues --- 0.15974 0.16003 0.16003 0.16022 0.16122 Eigenvalues --- 0.16189 0.16370 0.17326 0.21935 0.22084 Eigenvalues --- 0.22508 0.23309 0.25447 0.26864 0.31856 Eigenvalues --- 0.33160 0.34172 0.34253 0.34386 0.35008 Eigenvalues --- 0.35121 0.35169 0.35192 0.35209 0.35336 Eigenvalues --- 0.35374 0.36221 0.39204 0.41777 0.42308 Eigenvalues --- 0.45032 0.46165 0.46387 0.46799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.43020564D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35851 -0.34284 -0.14334 0.14356 -0.01589 Iteration 1 RMS(Cart)= 0.00016380 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64167 0.00000 -0.00003 0.00001 -0.00002 2.64165 R2 2.63537 0.00001 0.00002 0.00001 0.00003 2.63540 R3 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R4 2.63963 0.00001 0.00003 0.00000 0.00002 2.63965 R5 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R6 2.63782 -0.00001 -0.00002 0.00000 -0.00003 2.63779 R7 2.05238 0.00000 0.00000 0.00000 0.00000 2.05239 R8 2.64653 0.00001 0.00003 0.00000 0.00002 2.64655 R9 2.05438 0.00000 0.00000 0.00000 0.00000 2.05439 R10 2.64788 -0.00001 -0.00002 -0.00001 -0.00003 2.64785 R11 2.81730 0.00001 0.00000 0.00005 0.00005 2.81736 R12 2.05116 0.00000 0.00001 -0.00001 0.00000 2.05116 R13 2.79392 -0.00001 0.00003 -0.00005 -0.00001 2.79391 R14 2.72736 -0.00003 -0.00014 -0.00003 -0.00017 2.72719 R15 2.06314 0.00000 0.00001 0.00001 0.00002 2.06316 R16 2.72073 0.00002 0.00012 0.00002 0.00014 2.72087 R17 2.84559 -0.00001 -0.00008 0.00002 -0.00007 2.84553 R18 2.06415 0.00000 -0.00002 0.00000 -0.00002 2.06414 R19 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R20 2.06909 0.00000 0.00001 0.00000 0.00002 2.06910 R21 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A1 2.09821 0.00000 -0.00001 0.00001 0.00000 2.09821 A2 2.09476 0.00000 0.00002 0.00001 0.00003 2.09479 A3 2.09021 0.00000 -0.00001 -0.00002 -0.00003 2.09018 A4 2.08929 0.00000 0.00000 0.00000 -0.00001 2.08928 A5 2.09710 0.00000 0.00001 0.00002 0.00002 2.09713 A6 2.09677 0.00000 0.00000 -0.00001 -0.00002 2.09676 A7 2.09612 0.00000 0.00001 -0.00001 0.00000 2.09612 A8 2.09659 0.00000 -0.00001 0.00000 -0.00001 2.09658 A9 2.09045 0.00000 0.00001 0.00001 0.00001 2.09046 A10 2.10138 0.00000 0.00000 0.00001 0.00001 2.10139 A11 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A12 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 A13 2.08167 0.00000 -0.00001 0.00000 -0.00001 2.08165 A14 2.09174 0.00001 0.00000 0.00003 0.00003 2.09177 A15 2.10965 -0.00001 0.00002 -0.00003 -0.00001 2.10963 A16 2.09963 0.00000 0.00002 -0.00001 0.00001 2.09964 A17 2.10819 -0.00001 0.00000 -0.00003 -0.00003 2.10816 A18 2.07521 0.00000 -0.00001 0.00004 0.00002 2.07524 A19 2.13470 -0.00001 -0.00004 -0.00001 -0.00004 2.13466 A20 2.04801 -0.00001 0.00003 -0.00002 0.00001 2.04802 A21 2.01002 -0.00001 -0.00004 -0.00006 -0.00010 2.00992 A22 2.03829 0.00001 -0.00001 0.00003 0.00002 2.03831 A23 1.99077 0.00001 0.00007 0.00008 0.00015 1.99093 A24 2.13752 0.00000 0.00003 -0.00005 -0.00002 2.13749 A25 2.02977 0.00000 -0.00006 0.00004 -0.00002 2.02975 A26 2.03529 0.00001 0.00002 -0.00003 -0.00001 2.03528 A27 1.97971 0.00000 -0.00005 -0.00002 -0.00007 1.97963 A28 2.02410 0.00001 0.00007 0.00003 0.00010 2.02421 A29 1.92873 0.00000 0.00005 0.00002 0.00006 1.92879 A30 1.92568 0.00001 0.00001 0.00002 0.00003 1.92571 A31 1.93178 0.00000 0.00004 -0.00006 -0.00002 1.93176 A32 1.88564 0.00000 -0.00004 0.00000 -0.00004 1.88560 A33 1.89240 0.00000 -0.00001 0.00001 0.00000 1.89240 A34 1.89850 0.00000 -0.00005 0.00001 -0.00004 1.89847 D1 -0.00532 0.00000 -0.00003 0.00010 0.00007 -0.00525 D2 -3.14011 0.00000 0.00001 0.00001 0.00002 -3.14009 D3 3.13146 0.00000 -0.00003 0.00006 0.00003 3.13149 D4 -0.00334 0.00000 0.00000 -0.00002 -0.00002 -0.00336 D5 -0.00031 0.00000 0.00000 0.00001 0.00000 -0.00031 D6 3.12272 0.00000 0.00004 -0.00005 -0.00001 3.12271 D7 -3.13710 0.00000 0.00000 0.00004 0.00004 -3.13706 D8 -0.01406 0.00000 0.00005 -0.00002 0.00003 -0.01404 D9 0.00169 0.00000 0.00002 -0.00008 -0.00006 0.00163 D10 -3.13378 0.00000 0.00002 -0.00006 -0.00004 -3.13383 D11 3.13648 0.00000 -0.00001 0.00000 -0.00001 3.13647 D12 0.00101 0.00000 -0.00001 0.00002 0.00001 0.00102 D13 0.00760 0.00000 0.00002 -0.00004 -0.00002 0.00758 D14 -3.13433 0.00000 -0.00002 0.00002 0.00000 -3.13432 D15 -3.14009 0.00000 0.00002 -0.00006 -0.00004 -3.14013 D16 0.00116 0.00000 -0.00002 0.00000 -0.00001 0.00115 D17 -0.01313 0.00000 -0.00004 0.00014 0.00009 -0.01304 D18 3.11111 0.00000 -0.00001 0.00009 0.00008 3.11120 D19 3.12880 0.00000 -0.00001 0.00008 0.00007 3.12887 D20 -0.03014 0.00000 0.00003 0.00003 0.00006 -0.03009 D21 0.00948 0.00000 0.00004 -0.00012 -0.00009 0.00940 D22 -3.11390 0.00000 0.00000 -0.00006 -0.00007 -3.11397 D23 -3.11458 0.00000 0.00000 -0.00008 -0.00008 -3.11465 D24 0.04523 0.00000 -0.00004 -0.00002 -0.00006 0.04516 D25 -2.24633 0.00000 -0.00009 0.00019 0.00010 -2.24624 D26 2.83262 -0.00001 -0.00018 0.00017 -0.00001 2.83261 D27 0.41362 0.00000 -0.00029 0.00012 -0.00017 0.41346 D28 0.87763 0.00000 -0.00005 0.00014 0.00009 0.87771 D29 -0.32660 -0.00001 -0.00014 0.00012 -0.00002 -0.32662 D30 -2.74560 0.00000 -0.00025 0.00008 -0.00018 -2.74578 D31 2.64276 0.00000 -0.00005 0.00003 -0.00003 2.64274 D32 -0.03307 -0.00001 -0.00016 -0.00004 -0.00020 -0.03326 D33 -0.00993 0.00001 0.00016 0.00011 0.00027 -0.00966 D34 -2.68576 0.00000 0.00006 0.00004 0.00010 -2.68566 D35 2.53360 -0.00001 0.00027 0.00012 0.00039 2.53399 D36 -1.66532 0.00000 0.00026 0.00014 0.00040 -1.66492 D37 0.43696 -0.00001 0.00023 0.00013 0.00036 0.43732 D38 1.32969 0.00001 0.00036 0.00016 0.00052 1.33022 D39 -2.86922 0.00001 0.00035 0.00018 0.00053 -2.86869 D40 -0.76694 0.00001 0.00032 0.00017 0.00049 -0.76645 D41 -1.07236 0.00000 0.00034 0.00019 0.00053 -1.07183 D42 1.01191 0.00000 0.00033 0.00021 0.00054 1.01245 D43 3.11419 0.00000 0.00030 0.00020 0.00050 3.11469 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.279976D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3946 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0871 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4012 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4909 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0854 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4785 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4433 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4397 -DE/DX = 0.0 ! ! R17 R(8,10) 1.5058 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(10,18) 1.095 -DE/DX = 0.0 ! ! R20 R(10,19) 1.0949 -DE/DX = 0.0 ! ! R21 R(10,20) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2183 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.0212 -DE/DX = 0.0 ! ! A3 A(6,1,11) 119.7599 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7075 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1551 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.1362 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.099 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.126 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.774 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4003 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.9581 -DE/DX = 0.0 ! ! A12 A(5,4,14) 119.6416 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2706 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.8479 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.8739 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3002 -DE/DX = 0.0 ! ! A17 A(1,6,15) 120.7904 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.901 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.3093 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.3421 -DE/DX = 0.0 ! ! A21 A(5,7,16) 115.1655 -DE/DX = 0.0 ! ! A22 A(8,7,16) 116.7853 -DE/DX = 0.0 ! ! A23 A(9,7,16) 114.0629 -DE/DX = 0.0 ! ! A24 A(7,8,10) 122.4706 -DE/DX = 0.0 ! ! A25 A(7,8,17) 116.2972 -DE/DX = 0.0 ! ! A26 A(9,8,10) 116.6137 -DE/DX = 0.0 ! ! A27 A(9,8,17) 113.429 -DE/DX = 0.0 ! ! A28 A(10,8,17) 115.9725 -DE/DX = 0.0 ! ! A29 A(8,10,18) 110.508 -DE/DX = 0.0 ! ! A30 A(8,10,19) 110.3333 -DE/DX = 0.0 ! ! A31 A(8,10,20) 110.6828 -DE/DX = 0.0 ! ! A32 A(18,10,19) 108.0394 -DE/DX = 0.0 ! ! A33 A(18,10,20) 108.4267 -DE/DX = 0.0 ! ! A34 A(19,10,20) 108.7763 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3047 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.9151 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 179.4192 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.1912 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0178 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 178.9189 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) -179.7425 -DE/DX = 0.0 ! ! D8 D(11,1,6,15) -0.8058 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0966 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -179.5526 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 179.7071 -DE/DX = 0.0 ! ! D12 D(12,2,3,13) 0.0579 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4355 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -179.5837 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -179.9141 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 0.0667 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.7522 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 178.2537 -DE/DX = 0.0 ! ! D19 D(14,4,5,6) 179.2669 -DE/DX = 0.0 ! ! D20 D(14,4,5,7) -1.7271 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.5433 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -178.4133 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -178.4521 -DE/DX = 0.0 ! ! D24 D(7,5,6,15) 2.5912 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -128.7055 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) 162.2974 -DE/DX = 0.0 ! ! D27 D(4,5,7,16) 23.6989 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) 50.2843 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) -18.7129 -DE/DX = 0.0 ! ! D30 D(6,5,7,16) -157.3114 -DE/DX = 0.0 ! ! D31 D(5,7,8,10) 151.4192 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) -1.8945 -DE/DX = 0.0 ! ! D33 D(16,7,8,10) -0.5689 -DE/DX = 0.0 ! ! D34 D(16,7,8,17) -153.8827 -DE/DX = 0.0 ! ! D35 D(7,8,10,18) 145.1644 -DE/DX = 0.0 ! ! D36 D(7,8,10,19) -95.4157 -DE/DX = 0.0 ! ! D37 D(7,8,10,20) 25.036 -DE/DX = 0.0 ! ! D38 D(9,8,10,18) 76.1859 -DE/DX = 0.0 ! ! D39 D(9,8,10,19) -164.3943 -DE/DX = 0.0 ! ! D40 D(9,8,10,20) -43.9425 -DE/DX = 0.0 ! ! D41 D(17,8,10,18) -61.4419 -DE/DX = 0.0 ! ! D42 D(17,8,10,19) 57.978 -DE/DX = 0.0 ! ! D43 D(17,8,10,20) 178.4297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581453 -3.903565 1.631213 2 6 0 2.455789 -5.046968 0.836861 3 6 0 3.531285 -5.464352 0.049312 4 6 0 4.726477 -4.743304 0.057760 5 6 0 4.860887 -3.603537 0.860389 6 6 0 3.776749 -3.185255 1.643363 7 6 0 6.155702 -2.865135 0.889681 8 6 0 6.840226 -2.520122 2.153920 9 8 0 6.137520 -1.515084 1.399611 10 6 0 8.335529 -2.369837 2.248697 11 1 0 1.745227 -3.569059 2.238363 12 1 0 1.524092 -5.604751 0.827128 13 1 0 3.438649 -6.347550 -0.575938 14 1 0 5.559766 -5.066335 -0.561222 15 1 0 3.878752 -2.286400 2.243199 16 1 0 6.787060 -2.999972 0.009250 17 1 0 6.329055 -2.808214 3.075242 18 1 0 8.597437 -1.582772 2.963512 19 1 0 8.790876 -3.304624 2.591731 20 1 0 8.759858 -2.108015 1.275428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397912 0.000000 3 C 2.416743 1.396830 0.000000 4 C 2.789631 2.419759 1.395875 0.000000 5 C 2.424871 2.805092 2.426585 1.400481 0.000000 6 C 1.394579 2.421024 2.792048 2.417361 1.401200 7 C 3.795189 4.295642 3.788101 2.502457 1.490853 8 C 4.508246 5.229042 4.903769 3.715421 2.600921 9 O 4.289999 5.132838 4.920618 3.770014 2.506430 10 C 5.986902 6.612991 6.123241 4.843429 3.939868 11 H 1.086186 2.157156 3.402070 3.875788 3.406954 12 H 2.158380 1.085945 2.157205 3.404305 3.891036 13 H 3.402846 2.157204 1.086075 2.152599 3.408138 14 H 3.876745 3.404362 2.155436 1.087133 2.156197 15 H 2.161651 3.409303 3.877274 3.395756 2.147464 16 H 4.597213 4.861588 4.083484 2.699547 2.190633 17 H 4.162875 5.002454 4.902941 3.926579 2.773739 18 H 6.584312 7.364994 7.016062 5.780717 4.740088 19 H 6.311755 6.800636 6.228291 5.001014 4.304847 20 H 6.443855 6.969295 6.332956 4.969469 4.196525 6 7 8 9 10 6 C 0.000000 7 C 2.515934 0.000000 8 C 3.176154 1.478481 0.000000 9 O 2.902089 1.443259 1.439750 0.000000 10 C 4.670526 2.616084 1.505822 2.506551 0.000000 11 H 2.151375 4.665484 5.202539 4.920829 6.698532 12 H 3.405095 5.381563 6.287813 6.191674 7.673409 13 H 3.878108 4.653776 5.802762 5.877025 6.912322 14 H 3.402617 2.702876 3.936340 4.097566 4.782427 15 H 1.085426 2.711355 2.972023 2.531521 4.457561 16 H 3.430251 1.091766 2.198338 2.135392 2.794629 17 H 2.950712 2.193164 1.092304 2.125232 2.213886 18 H 5.248788 3.450697 2.149851 2.915745 1.095002 19 H 5.104421 3.167691 2.147593 3.415246 1.094915 20 H 5.111477 2.739282 2.150946 2.691403 1.093554 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 4.302090 2.487141 0.000000 14 H 4.962884 4.301636 2.478077 0.000000 15 H 2.489412 4.308264 4.963282 4.291693 0.000000 16 H 5.541921 5.928965 4.770805 2.470130 3.736036 17 H 4.721306 5.996858 5.849141 4.349113 2.639804 18 H 7.171051 8.412650 7.864090 5.812608 4.824928 19 H 7.059459 7.823717 6.923861 4.846113 5.028639 20 H 7.229589 8.048879 7.050992 4.729221 4.979317 16 17 18 19 20 16 H 0.000000 17 H 3.105937 0.000000 18 H 3.743473 2.580650 0.000000 19 H 3.282880 2.557492 1.772122 0.000000 20 H 2.508133 3.104580 1.775356 1.779182 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205859 -1.254067 -0.219209 2 6 0 -3.048190 -0.139986 -0.278012 3 6 0 -2.520770 1.137918 -0.078202 4 6 0 -1.158119 1.300793 0.176987 5 6 0 -0.308357 0.188648 0.225828 6 6 0 -0.843639 -1.091600 0.031413 7 6 0 1.151417 0.379966 0.460562 8 6 0 2.178381 -0.222553 -0.415921 9 8 0 1.910466 -0.770682 0.888171 10 6 0 3.533754 0.400952 -0.620143 11 1 0 -2.612209 -2.250855 -0.364446 12 1 0 -4.109021 -0.267791 -0.471869 13 1 0 -3.170268 2.007598 -0.115189 14 1 0 -0.751256 2.295838 0.338867 15 1 0 -0.184223 -1.951311 0.096345 16 1 0 1.422094 1.306474 0.970729 17 1 0 1.811023 -0.847028 -1.233360 18 1 0 4.298795 -0.373759 -0.736608 19 1 0 3.536139 1.018474 -1.524300 20 1 0 3.803488 1.027384 0.234658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6976270 0.7555085 0.6781154 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16040 -10.24403 -10.24370 -10.19967 -10.19232 Alpha occ. eigenvalues -- -10.19178 -10.19158 -10.19045 -10.18916 -10.18393 Alpha occ. eigenvalues -- -1.06971 -0.85537 -0.76283 -0.74639 -0.74408 Alpha occ. eigenvalues -- -0.66320 -0.60924 -0.60146 -0.57685 -0.52502 Alpha occ. eigenvalues -- -0.48209 -0.47516 -0.44886 -0.43742 -0.42213 Alpha occ. eigenvalues -- -0.41864 -0.40565 -0.38114 -0.37332 -0.36637 Alpha occ. eigenvalues -- -0.34573 -0.34045 -0.31239 -0.27448 -0.25274 Alpha occ. eigenvalues -- -0.23940 Alpha virt. eigenvalues -- -0.00968 -0.00389 0.09993 0.11169 0.11227 Alpha virt. eigenvalues -- 0.11910 0.13157 0.15112 0.15644 0.16567 Alpha virt. eigenvalues -- 0.17231 0.17432 0.17830 0.19641 0.21637 Alpha virt. eigenvalues -- 0.24279 0.27305 0.29854 0.30373 0.32617 Alpha virt. eigenvalues -- 0.34949 0.36743 0.45078 0.50255 0.51442 Alpha virt. eigenvalues -- 0.52665 0.53751 0.54363 0.55607 0.56981 Alpha virt. eigenvalues -- 0.57966 0.59150 0.59550 0.59771 0.60133 Alpha virt. eigenvalues -- 0.61337 0.61877 0.62333 0.65398 0.65707 Alpha virt. eigenvalues -- 0.68624 0.71130 0.74356 0.76442 0.81381 Alpha virt. eigenvalues -- 0.81584 0.82106 0.82751 0.84077 0.85279 Alpha virt. eigenvalues -- 0.86914 0.87605 0.88876 0.89212 0.91491 Alpha virt. eigenvalues -- 0.93127 0.93564 0.95369 0.95988 0.98767 Alpha virt. eigenvalues -- 1.04549 1.06479 1.08816 1.09816 1.16082 Alpha virt. eigenvalues -- 1.16304 1.21195 1.25279 1.28383 1.30222 Alpha virt. eigenvalues -- 1.33940 1.38180 1.40200 1.40861 1.41522 Alpha virt. eigenvalues -- 1.43064 1.44742 1.45558 1.50501 1.54823 Alpha virt. eigenvalues -- 1.60077 1.64827 1.71250 1.73642 1.76504 Alpha virt. eigenvalues -- 1.79822 1.81924 1.85669 1.86859 1.88650 Alpha virt. eigenvalues -- 1.89273 1.92438 1.95496 1.96011 1.97271 Alpha virt. eigenvalues -- 1.99809 2.00573 2.03963 2.04602 2.05160 Alpha virt. eigenvalues -- 2.07318 2.07977 2.10012 2.14944 2.16292 Alpha virt. eigenvalues -- 2.18065 2.21889 2.26106 2.29659 2.30057 Alpha virt. eigenvalues -- 2.31368 2.34662 2.36665 2.38098 2.38968 Alpha virt. eigenvalues -- 2.41080 2.42956 2.44225 2.44849 2.46269 Alpha virt. eigenvalues -- 2.49959 2.50782 2.54854 2.57249 2.59837 Alpha virt. eigenvalues -- 2.62323 2.64362 2.65634 2.67853 2.68272 Alpha virt. eigenvalues -- 2.74369 2.74647 2.76166 2.80695 2.82249 Alpha virt. eigenvalues -- 2.86235 2.89882 2.90549 2.97197 3.00855 Alpha virt. eigenvalues -- 3.05071 3.05744 3.19433 3.19563 3.23929 Alpha virt. eigenvalues -- 3.25088 3.32511 3.38859 3.42307 3.43691 Alpha virt. eigenvalues -- 3.44606 3.48523 3.51238 3.89529 3.90336 Alpha virt. eigenvalues -- 4.13125 4.15726 4.16764 4.31708 4.38991 Alpha virt. eigenvalues -- 4.43708 4.53893 4.61162 4.84269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848782 0.540974 -0.030561 -0.043989 -0.022617 0.506494 2 C 0.540974 4.826556 0.545129 -0.042535 -0.033641 -0.040729 3 C -0.030561 0.545129 4.843619 0.506874 -0.014360 -0.042926 4 C -0.043989 -0.042535 0.506874 4.962700 0.508241 -0.051877 5 C -0.022617 -0.033641 -0.014360 0.508241 4.740735 0.526258 6 C 0.506494 -0.040729 -0.042926 -0.051877 0.526258 4.951702 7 C 0.006247 0.000393 0.005896 -0.050754 0.347979 -0.045839 8 C -0.000011 0.000018 -0.000160 0.001922 -0.029545 -0.008142 9 O 0.000572 -0.000003 -0.000063 0.002112 -0.026608 -0.002358 10 C 0.000005 0.000000 -0.000001 0.000072 0.000881 0.000326 11 H 0.370490 -0.040937 0.004396 0.000944 0.003542 -0.038016 12 H -0.040944 0.372269 -0.040804 0.004753 0.000625 0.004608 13 H 0.004507 -0.040593 0.369456 -0.036241 0.003228 0.000815 14 H 0.000323 0.004717 -0.042492 0.371927 -0.047820 0.005826 15 H -0.040934 0.004596 0.000129 0.006940 -0.040898 0.363851 16 H -0.000118 0.000005 0.000006 -0.005293 -0.047134 0.005847 17 H -0.000334 -0.000004 0.000003 -0.000328 0.000110 0.004160 18 H 0.000000 0.000000 0.000000 0.000000 -0.000123 -0.000006 19 H 0.000000 0.000000 0.000000 -0.000011 0.000189 -0.000010 20 H 0.000000 0.000000 0.000000 -0.000009 0.000316 -0.000003 7 8 9 10 11 12 1 C 0.006247 -0.000011 0.000572 0.000005 0.370490 -0.040944 2 C 0.000393 0.000018 -0.000003 0.000000 -0.040937 0.372269 3 C 0.005896 -0.000160 -0.000063 -0.000001 0.004396 -0.040804 4 C -0.050754 0.001922 0.002112 0.000072 0.000944 0.004753 5 C 0.347979 -0.029545 -0.026608 0.000881 0.003542 0.000625 6 C -0.045839 -0.008142 -0.002358 0.000326 -0.038016 0.004608 7 C 4.961476 0.307113 0.114810 -0.026925 -0.000184 0.000006 8 C 0.307113 4.810050 0.153725 0.371217 0.000002 0.000000 9 O 0.114810 0.153725 8.331535 -0.031549 0.000002 0.000000 10 C -0.026925 0.371217 -0.031549 4.948674 0.000000 0.000000 11 H -0.000184 0.000002 0.000002 0.000000 0.611179 -0.005806 12 H 0.000006 0.000000 0.000000 0.000000 -0.005806 0.612995 13 H -0.000163 0.000001 0.000000 0.000000 -0.000182 -0.005791 14 H -0.008284 0.000197 0.000029 0.000009 0.000017 -0.000173 15 H -0.016027 0.001454 0.014126 0.000073 -0.005253 -0.000162 16 H 0.379436 -0.031264 -0.030160 -0.001398 0.000002 0.000000 17 H -0.026926 0.378964 -0.033867 -0.051176 0.000001 0.000000 18 H 0.003792 -0.027572 -0.002021 0.377405 0.000000 0.000000 19 H -0.002645 -0.026553 0.003154 0.365812 0.000000 0.000000 20 H -0.004583 -0.032259 0.001007 0.381709 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004507 0.000323 -0.040934 -0.000118 -0.000334 0.000000 2 C -0.040593 0.004717 0.004596 0.000005 -0.000004 0.000000 3 C 0.369456 -0.042492 0.000129 0.000006 0.000003 0.000000 4 C -0.036241 0.371927 0.006940 -0.005293 -0.000328 0.000000 5 C 0.003228 -0.047820 -0.040898 -0.047134 0.000110 -0.000123 6 C 0.000815 0.005826 0.363851 0.005847 0.004160 -0.000006 7 C -0.000163 -0.008284 -0.016027 0.379436 -0.026926 0.003792 8 C 0.000001 0.000197 0.001454 -0.031264 0.378964 -0.027572 9 O 0.000000 0.000029 0.014126 -0.030160 -0.033867 -0.002021 10 C 0.000000 0.000009 0.000073 -0.001398 -0.051176 0.377405 11 H -0.000182 0.000017 -0.005253 0.000002 0.000001 0.000000 12 H -0.005791 -0.000173 -0.000162 0.000000 0.000000 0.000000 13 H 0.610473 -0.005661 0.000016 -0.000004 0.000000 0.000000 14 H -0.005661 0.619273 -0.000150 0.005754 -0.000010 0.000000 15 H 0.000016 -0.000150 0.608259 0.000300 -0.000704 0.000008 16 H -0.000004 0.005754 0.000300 0.609622 0.002124 0.000062 17 H 0.000000 -0.000010 -0.000704 0.002124 0.614635 -0.003224 18 H 0.000000 0.000000 0.000008 0.000062 -0.003224 0.587701 19 H 0.000000 -0.000004 -0.000008 -0.000077 0.001536 -0.030501 20 H 0.000000 -0.000001 -0.000002 0.002559 0.004809 -0.030161 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000011 -0.000009 5 C 0.000189 0.000316 6 C -0.000010 -0.000003 7 C -0.002645 -0.004583 8 C -0.026553 -0.032259 9 O 0.003154 0.001007 10 C 0.365812 0.381709 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000004 -0.000001 15 H -0.000008 -0.000002 16 H -0.000077 0.002559 17 H 0.001536 0.004809 18 H -0.030501 -0.030161 19 H 0.590957 -0.025136 20 H -0.025136 0.581335 Mulliken charges: 1 1 C -0.098887 2 C -0.096215 3 C -0.104143 4 C -0.135448 5 C 0.130642 6 C -0.139983 7 C 0.055180 8 C 0.130840 9 O -0.494443 10 C -0.335134 11 H 0.099803 12 H 0.098425 13 H 0.100138 14 H 0.096522 15 H 0.104386 16 H 0.109732 17 H 0.110229 18 H 0.124639 19 H 0.123298 20 H 0.120419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000915 2 C 0.002210 3 C -0.004004 4 C -0.038926 5 C 0.130642 6 C -0.035597 7 C 0.164912 8 C 0.241070 9 O -0.494443 10 C 0.033222 Electronic spatial extent (au): = 1712.1957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1035 Y= 1.4913 Z= -1.6875 Tot= 2.2544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2803 YY= -54.5515 ZZ= -61.9042 XY= 2.7825 XZ= -2.9241 YZ= 2.9446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9651 YY= 1.6938 ZZ= -5.6589 XY= 2.7825 XZ= -2.9241 YZ= 2.9446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6465 YYY= -0.5920 ZZZ= 0.9733 XYY= -3.6733 XXY= 4.7194 XXZ= -13.1764 XZZ= 8.0439 YZZ= 1.0491 YYZ= -0.0026 XYZ= 3.3692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.1849 YYYY= -336.4318 ZZZZ= -142.5805 XXXY= 0.2757 XXXZ= 0.5929 YYYX= -2.9503 YYYZ= 4.0317 ZZZX= -2.4023 ZZZY= -1.6415 XXYY= -339.0015 XXZZ= -338.4867 YYZZ= -87.2581 XXYZ= 10.7299 YYXZ= 1.9961 ZZXY= 4.2013 N-N= 4.850901400218D+02 E-N=-1.955226553793D+03 KE= 4.201516950733D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C9H10O1\SCAN-USER-1\16-Mar -2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NM R EmpiricalDispersion=GD3\\rr methyl styrene jq411\\0,1\C,2.5814534612 ,-3.903564747,1.6312128774\C,2.4557892833,-5.0469679367,0.8368613082\C ,3.531285041,-5.4643518995,0.0493123832\C,4.726477337,-4.7433035036,0. 0577599147\C,4.8608865941,-3.6035373216,0.8603894093\C,3.776749453,-3. 185254545,1.6433625653\C,6.1557015269,-2.8651345495,0.8896806342\C,6.8 402257584,-2.5201220272,2.1539195811\O,6.1375195181,-1.5150836687,1.39 96107679\C,8.3355294035,-2.369837389,2.2486974408\H,1.7452268246,-3.56 90590758,2.2383631344\H,1.5240922419,-5.6047514875,0.8271275841\H,3.43 86492084,-6.3475503878,-0.5759376921\H,5.559765741,-5.0663345422,-0.56 1222196\H,3.8787523351,-2.2863996541,2.2431994523\H,6.7870596697,-2.99 99723301,0.0092499177\H,6.3290548887,-2.8082144611,3.0752415917\H,8.59 74374673,-1.5827716705,2.9635123101\H,8.790875781,-3.304623902,2.59173 09162\H,8.7598584655,-2.1080149011,1.2754280995\\Version=ES64L-G09RevD .01\State=1-A\HF=-424.2010322\RMSD=5.672e-09\RMSF=1.383e-05\Dipole=0.3 674364,-0.7903775,0.1643294\Quadrupole=4.3504147,-4.5880408,0.2376261, 0.5599809,-0.2919434,2.7151722\PG=C01 [X(C9H10O1)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 37 minutes 45.7 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 15:50:14 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=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: "chk.chk" ----------------------- rr methyl styrene jq411 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5814534612,-3.903564747,1.6312128774 C,0,2.4557892833,-5.0469679367,0.8368613082 C,0,3.531285041,-5.4643518995,0.0493123832 C,0,4.726477337,-4.7433035036,0.0577599147 C,0,4.8608865941,-3.6035373216,0.8603894093 C,0,3.776749453,-3.185254545,1.6433625653 C,0,6.1557015269,-2.8651345495,0.8896806342 C,0,6.8402257584,-2.5201220272,2.1539195811 O,0,6.1375195181,-1.5150836687,1.3996107679 C,0,8.3355294035,-2.369837389,2.2486974408 H,0,1.7452268246,-3.5690590758,2.2383631344 H,0,1.5240922419,-5.6047514875,0.8271275841 H,0,3.4386492084,-6.3475503878,-0.5759376921 H,0,5.559765741,-5.0663345422,-0.561222196 H,0,3.8787523351,-2.2863996541,2.2431994523 H,0,6.7870596697,-2.9999723301,0.0092499177 H,0,6.3290548887,-2.8082144611,3.0752415917 H,0,8.5974374673,-1.5827716705,2.9635123101 H,0,8.790875781,-3.304623902,2.5917309162 H,0,8.7598584655,-2.1080149011,1.2754280995 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3946 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3968 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3959 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4005 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.0871 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4012 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4909 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4785 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.4433 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4397 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.5058 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0923 calculate D2E/DX2 analytically ! ! R19 R(10,18) 1.095 calculate D2E/DX2 analytically ! ! R20 R(10,19) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(10,20) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2183 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.0212 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 119.7599 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7075 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1551 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.1362 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.099 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.126 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.774 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4003 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.9581 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 119.6416 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.2706 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 119.8479 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 120.8739 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3002 calculate D2E/DX2 analytically ! ! A17 A(1,6,15) 120.7904 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 118.901 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 122.3093 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 117.3421 calculate D2E/DX2 analytically ! ! A21 A(5,7,16) 115.1655 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 116.7853 calculate D2E/DX2 analytically ! ! A23 A(9,7,16) 114.0629 calculate D2E/DX2 analytically ! ! A24 A(7,8,10) 122.4706 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 116.2972 calculate D2E/DX2 analytically ! ! A26 A(9,8,10) 116.6137 calculate D2E/DX2 analytically ! ! A27 A(9,8,17) 113.429 calculate D2E/DX2 analytically ! ! A28 A(10,8,17) 115.9725 calculate D2E/DX2 analytically ! ! A29 A(8,10,18) 110.508 calculate D2E/DX2 analytically ! ! A30 A(8,10,19) 110.3333 calculate D2E/DX2 analytically ! ! A31 A(8,10,20) 110.6828 calculate D2E/DX2 analytically ! ! A32 A(18,10,19) 108.0394 calculate D2E/DX2 analytically ! ! A33 A(18,10,20) 108.4267 calculate D2E/DX2 analytically ! ! A34 A(19,10,20) 108.7763 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3047 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -179.9151 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 179.4192 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -0.1912 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0178 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,15) 178.9189 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) -179.7425 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,15) -0.8058 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0966 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -179.5526 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 179.7071 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,13) 0.0579 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4355 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -179.5837 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -179.9141 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) 0.0667 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.7522 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 178.2537 calculate D2E/DX2 analytically ! ! D19 D(14,4,5,6) 179.2669 calculate D2E/DX2 analytically ! ! D20 D(14,4,5,7) -1.7271 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.5433 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,15) -178.4133 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) -178.4521 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,15) 2.5912 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) -128.7055 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,9) 162.2974 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,16) 23.6989 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) 50.2843 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,9) -18.7129 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,16) -157.3114 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,10) 151.4192 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,17) -1.8945 calculate D2E/DX2 analytically ! ! D33 D(16,7,8,10) -0.5689 calculate D2E/DX2 analytically ! ! D34 D(16,7,8,17) -153.8827 calculate D2E/DX2 analytically ! ! D35 D(7,8,10,18) 145.1644 calculate D2E/DX2 analytically ! ! D36 D(7,8,10,19) -95.4157 calculate D2E/DX2 analytically ! ! D37 D(7,8,10,20) 25.036 calculate D2E/DX2 analytically ! ! D38 D(9,8,10,18) 76.1859 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,19) -164.3943 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,20) -43.9425 calculate D2E/DX2 analytically ! ! D41 D(17,8,10,18) -61.4419 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,19) 57.978 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,20) 178.4297 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 2.581453 -3.903565 1.631213 2 6 0 2.455789 -5.046968 0.836861 3 6 0 3.531285 -5.464352 0.049312 4 6 0 4.726477 -4.743304 0.057760 5 6 0 4.860887 -3.603537 0.860389 6 6 0 3.776749 -3.185255 1.643363 7 6 0 6.155702 -2.865135 0.889681 8 6 0 6.840226 -2.520122 2.153920 9 8 0 6.137520 -1.515084 1.399611 10 6 0 8.335529 -2.369837 2.248697 11 1 0 1.745227 -3.569059 2.238363 12 1 0 1.524092 -5.604751 0.827128 13 1 0 3.438649 -6.347550 -0.575938 14 1 0 5.559766 -5.066335 -0.561222 15 1 0 3.878752 -2.286400 2.243199 16 1 0 6.787060 -2.999972 0.009250 17 1 0 6.329055 -2.808214 3.075242 18 1 0 8.597437 -1.582772 2.963512 19 1 0 8.790876 -3.304624 2.591731 20 1 0 8.759858 -2.108015 1.275428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397912 0.000000 3 C 2.416743 1.396830 0.000000 4 C 2.789631 2.419759 1.395875 0.000000 5 C 2.424871 2.805092 2.426585 1.400481 0.000000 6 C 1.394579 2.421024 2.792048 2.417361 1.401200 7 C 3.795189 4.295642 3.788101 2.502457 1.490853 8 C 4.508246 5.229042 4.903769 3.715421 2.600921 9 O 4.289999 5.132838 4.920618 3.770014 2.506430 10 C 5.986902 6.612991 6.123241 4.843429 3.939868 11 H 1.086186 2.157156 3.402070 3.875788 3.406954 12 H 2.158380 1.085945 2.157205 3.404305 3.891036 13 H 3.402846 2.157204 1.086075 2.152599 3.408138 14 H 3.876745 3.404362 2.155436 1.087133 2.156197 15 H 2.161651 3.409303 3.877274 3.395756 2.147464 16 H 4.597213 4.861588 4.083484 2.699547 2.190633 17 H 4.162875 5.002454 4.902941 3.926579 2.773739 18 H 6.584312 7.364994 7.016062 5.780717 4.740088 19 H 6.311755 6.800636 6.228291 5.001014 4.304847 20 H 6.443855 6.969295 6.332956 4.969469 4.196525 6 7 8 9 10 6 C 0.000000 7 C 2.515934 0.000000 8 C 3.176154 1.478481 0.000000 9 O 2.902089 1.443259 1.439750 0.000000 10 C 4.670526 2.616084 1.505822 2.506551 0.000000 11 H 2.151375 4.665484 5.202539 4.920829 6.698532 12 H 3.405095 5.381563 6.287813 6.191674 7.673409 13 H 3.878108 4.653776 5.802762 5.877025 6.912322 14 H 3.402617 2.702876 3.936340 4.097566 4.782427 15 H 1.085426 2.711355 2.972023 2.531521 4.457561 16 H 3.430251 1.091766 2.198338 2.135392 2.794629 17 H 2.950712 2.193164 1.092304 2.125232 2.213886 18 H 5.248788 3.450697 2.149851 2.915745 1.095002 19 H 5.104421 3.167691 2.147593 3.415246 1.094915 20 H 5.111477 2.739282 2.150946 2.691403 1.093554 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 4.302090 2.487141 0.000000 14 H 4.962884 4.301636 2.478077 0.000000 15 H 2.489412 4.308264 4.963282 4.291693 0.000000 16 H 5.541921 5.928965 4.770805 2.470130 3.736036 17 H 4.721306 5.996858 5.849141 4.349113 2.639804 18 H 7.171051 8.412650 7.864090 5.812608 4.824928 19 H 7.059459 7.823717 6.923861 4.846113 5.028639 20 H 7.229589 8.048879 7.050992 4.729221 4.979317 16 17 18 19 20 16 H 0.000000 17 H 3.105937 0.000000 18 H 3.743473 2.580650 0.000000 19 H 3.282880 2.557492 1.772122 0.000000 20 H 2.508133 3.104580 1.775356 1.779182 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205859 -1.254067 -0.219209 2 6 0 -3.048190 -0.139986 -0.278012 3 6 0 -2.520770 1.137918 -0.078202 4 6 0 -1.158119 1.300793 0.176987 5 6 0 -0.308357 0.188648 0.225828 6 6 0 -0.843639 -1.091600 0.031413 7 6 0 1.151417 0.379966 0.460562 8 6 0 2.178381 -0.222553 -0.415921 9 8 0 1.910466 -0.770682 0.888171 10 6 0 3.533754 0.400952 -0.620143 11 1 0 -2.612209 -2.250855 -0.364446 12 1 0 -4.109021 -0.267791 -0.471869 13 1 0 -3.170268 2.007598 -0.115189 14 1 0 -0.751256 2.295838 0.338867 15 1 0 -0.184223 -1.951311 0.096345 16 1 0 1.422094 1.306474 0.970729 17 1 0 1.811023 -0.847028 -1.233360 18 1 0 4.298795 -0.373759 -0.736608 19 1 0 3.536139 1.018474 -1.524300 20 1 0 3.803488 1.027384 0.234658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6976270 0.7555085 0.6781154 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1036019105 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0901400218 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.205859 -1.254067 -0.219209 2 C 2 1.9255 1.100 -3.048190 -0.139986 -0.278012 3 C 3 1.9255 1.100 -2.520770 1.137918 -0.078202 4 C 4 1.9255 1.100 -1.158119 1.300793 0.176987 5 C 5 1.9255 1.100 -0.308357 0.188648 0.225828 6 C 6 1.9255 1.100 -0.843639 -1.091600 0.031413 7 C 7 1.9255 1.100 1.151417 0.379966 0.460562 8 C 8 1.9255 1.100 2.178381 -0.222553 -0.415921 9 O 9 1.7500 1.100 1.910466 -0.770682 0.888171 10 C 10 1.9255 1.100 3.533754 0.400952 -0.620143 11 H 11 1.4430 1.100 -2.612209 -2.250855 -0.364446 12 H 12 1.4430 1.100 -4.109021 -0.267791 -0.471869 13 H 13 1.4430 1.100 -3.170268 2.007598 -0.115189 14 H 14 1.4430 1.100 -0.751256 2.295838 0.338867 15 H 15 1.4430 1.100 -0.184223 -1.951311 0.096345 16 H 16 1.4430 1.100 1.422094 1.306474 0.970729 17 H 17 1.4430 1.100 1.811023 -0.847028 -1.233360 18 H 18 1.4430 1.100 4.298795 -0.373759 -0.736608 19 H 19 1.4430 1.100 3.536139 1.018474 -1.524300 20 H 20 1.4430 1.100 3.803488 1.027384 0.234658 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=208186307. 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 266. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1164 592. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 266. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1367 375. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201032208 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 200 NOA= 36 NOB= 36 NVA= 164 NVB= 164 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=209392385. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.97D-13 3.33D-08 XBig12= 1.88D+01 1.27D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.97D-13 3.33D-08 XBig12= 4.33D-02 1.02D-01. 3 vectors produced by pass 2 Test12= 1.97D-13 3.33D-08 XBig12= 1.36D-04 3.24D-03. 3 vectors produced by pass 3 Test12= 1.97D-13 3.33D-08 XBig12= 1.85D-07 8.61D-05. 3 vectors produced by pass 4 Test12= 1.97D-13 3.33D-08 XBig12= 3.81D-10 6.98D-06. 3 vectors produced by pass 5 Test12= 1.97D-13 3.33D-08 XBig12= 1.32D-12 4.01D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.0978 Anisotropy = 170.2322 XX= 45.9734 YX= -25.6785 ZX= -25.7597 XY= -26.6665 YY= -17.3403 ZY= -19.8614 XZ= -24.9183 YZ= -20.3108 ZZ= 175.6604 Eigenvalues: -30.4826 53.1901 181.5859 2 C Isotropic = 69.4433 Anisotropy = 168.4363 XX= -19.5730 YX= -7.4057 ZX= -35.6809 XY= -6.8417 YY= 53.8133 ZY= -11.6310 XZ= -38.4409 YZ= -11.4739 ZZ= 174.0897 Eigenvalues: -27.4493 54.0451 181.7342 3 C Isotropic = 68.8422 Anisotropy = 168.5487 XX= 27.6649 YX= 41.6049 ZX= -23.3851 XY= 41.9850 YY= 2.3423 ZY= -8.1413 XZ= -22.4560 YZ= -8.5163 ZZ= 176.5194 Eigenvalues: -28.9109 54.2295 181.2080 4 C Isotropic = 69.3738 Anisotropy = 159.8059 XX= 52.3450 YX= -25.1751 ZX= -24.6219 XY= -30.9607 YY= -14.2495 ZY= -22.4447 XZ= -17.2820 YZ= -28.4835 ZZ= 170.0258 Eigenvalues: -29.3856 61.5959 175.9110 5 C Isotropic = 57.1947 Anisotropy = 173.4042 XX= -19.9897 YX= -1.7145 ZX= -31.1579 XY= -3.6686 YY= 25.9569 ZY= -13.8086 XZ= -36.5042 YZ= -14.1610 ZZ= 165.6170 Eigenvalues: -26.4652 25.2518 172.7975 6 C Isotropic = 73.6841 Anisotropy = 170.2241 XX= 32.6859 YX= 37.6284 ZX= -24.9513 XY= 38.5906 YY= 4.6867 ZY= -5.3781 XZ= -16.9620 YZ= -5.4011 ZZ= 183.6796 Eigenvalues: -22.1989 56.0844 187.1668 7 C Isotropic = 131.5942 Anisotropy = 62.4201 XX= 147.3076 YX= 20.5995 ZX= 29.8208 XY= 29.6271 YY= 135.9548 ZY= -3.8398 XZ= 23.0729 YZ= -5.1392 ZZ= 111.5204 Eigenvalues: 91.1419 130.4332 173.2077 8 C Isotropic = 129.8505 Anisotropy = 59.8692 XX= 144.2718 YX= 26.2484 ZX= 24.5394 XY= 23.1421 YY= 134.2189 ZY= -9.4834 XZ= 29.5398 YZ= -5.5513 ZZ= 111.0608 Eigenvalues: 87.6953 132.0930 169.7633 9 O Isotropic = 276.8658 Anisotropy = 153.0377 XX= 365.8195 YX= 43.9242 ZX= -21.7611 XY= 33.5124 YY= 255.0874 ZY= 89.4240 XZ= -14.4484 YZ= 90.3304 ZZ= 209.6903 Eigenvalues: 133.3991 318.3072 378.8909 10 C Isotropic = 173.3325 Anisotropy = 32.4505 XX= 186.4998 YX= 16.9466 ZX= -3.8408 XY= 14.1333 YY= 165.8864 ZY= 1.6346 XZ= -1.1870 YZ= -0.1009 ZZ= 167.6113 Eigenvalues: 157.2088 167.8226 194.9662 11 H Isotropic = 24.2497 Anisotropy = 5.0632 XX= 27.3392 YX= -0.6421 ZX= 0.9724 XY= -0.6775 YY= 24.5489 ZY= 0.1578 XZ= 1.0706 YZ= 0.1574 ZZ= 20.8609 Eigenvalues: 20.6864 24.4375 27.6251 12 H Isotropic = 24.3247 Anisotropy = 4.1943 XX= 24.7665 YX= -0.3699 ZX= 0.5633 XY= -0.3182 YY= 27.0509 ZY= 0.4238 XZ= 0.4052 YZ= 0.3966 ZZ= 21.1566 Eigenvalues: 21.0586 24.7946 27.1209 13 H Isotropic = 24.2698 Anisotropy = 4.6846 XX= 26.5700 YX= 1.0760 ZX= 0.9910 XY= 1.1287 YY= 25.1451 ZY= 0.5319 XZ= 1.1001 YZ= 0.5822 ZZ= 21.0943 Eigenvalues: 20.8714 24.5451 27.3929 14 H Isotropic = 24.2456 Anisotropy = 7.2472 XX= 27.8483 YX= -2.5760 ZX= 0.6250 XY= -2.3048 YY= 24.1254 ZY= -0.0267 XZ= 0.4470 YZ= 0.3160 ZZ= 20.7631 Eigenvalues: 20.6821 22.9777 29.0771 15 H Isotropic = 24.4389 Anisotropy = 10.4478 XX= 28.1278 YX= 4.4010 ZX= 1.2655 XY= 4.0352 YY= 25.3764 ZY= 0.6784 XZ= 1.8245 YZ= 0.4376 ZZ= 19.8126 Eigenvalues: 19.5247 22.3880 31.4041 16 H Isotropic = 28.3315 Anisotropy = 9.2966 XX= 29.3037 YX= 2.7222 ZX= 3.0309 XY= -1.6428 YY= 32.8325 ZY= 4.1423 XZ= 0.9726 YZ= 3.9045 ZZ= 22.8584 Eigenvalues: 21.0786 29.3868 34.5293 17 H Isotropic = 28.9583 Anisotropy = 8.4036 XX= 29.6269 YX= 5.6539 ZX= 3.5920 XY= 3.0877 YY= 26.2853 ZY= 3.6957 XZ= -2.6139 YZ= 3.3447 ZZ= 30.9628 Eigenvalues: 22.4155 29.8987 34.5607 18 H Isotropic = 30.0680 Anisotropy = 9.5519 XX= 34.6014 YX= -3.8866 ZX= -2.2257 XY= -2.2644 YY= 29.3103 ZY= 0.5815 XZ= -1.7724 YZ= 0.6384 ZZ= 26.2923 Eigenvalues: 25.8331 27.9349 36.4359 19 H Isotropic = 30.1589 Anisotropy = 9.3093 XX= 29.3032 YX= 1.9383 ZX= -3.0741 XY= 1.6560 YY= 29.4904 ZY= -4.4694 XZ= -2.1429 YZ= -3.9728 ZZ= 31.6831 Eigenvalues: 26.2100 27.9016 36.3651 20 H Isotropic = 31.0293 Anisotropy = 9.1231 XX= 32.4301 YX= 3.7739 ZX= 1.9893 XY= 3.5270 YY= 30.9151 ZY= 3.6524 XZ= 1.3049 YZ= 3.3164 ZZ= 29.7426 Eigenvalues: 26.4878 29.4886 37.1113 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=209392884. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. 60 vectors produced by pass 0 Test12= 9.37D-15 1.59D-09 XBig12= 1.30D+02 7.31D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.37D-15 1.59D-09 XBig12= 1.80D+01 9.14D-01. 60 vectors produced by pass 2 Test12= 9.37D-15 1.59D-09 XBig12= 1.27D-01 5.04D-02. 60 vectors produced by pass 3 Test12= 9.37D-15 1.59D-09 XBig12= 4.03D-04 2.59D-03. 60 vectors produced by pass 4 Test12= 9.37D-15 1.59D-09 XBig12= 5.57D-07 7.26D-05. 37 vectors produced by pass 5 Test12= 9.37D-15 1.59D-09 XBig12= 4.65D-10 2.06D-06. 4 vectors produced by pass 6 Test12= 9.37D-15 1.59D-09 XBig12= 3.68D-13 7.51D-08. 1 vectors produced by pass 7 Test12= 9.37D-15 1.59D-09 XBig12= 4.95D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 342 with 63 vectors. Isotropic polarizability for W= 0.000000 112.64 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.463024D+01 -0.844096D+01 -0.433364D+01 2 -0.304292D+02 -0.320016D+01 0.413494D+02 3 0.145244D+02 0.645163D+02 0.657776D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.278197D+01 -0.568738D+02 -0.185445D+02 2 0.273391D+02 -0.529417D+01 0.183592D+02 3 0.239699D+02 0.169093D+03 0.807613D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.993308D+00 0.602570D+01 -0.186951D+01 2 0.602570D+01 -0.349779D+00 -0.303487D+01 3 -0.186951D+01 -0.303487D+01 -0.189617D+01 OR G Eigenvalues: -6.0606 -2.8135 7.6215 Iso= 0.4175 Eigenvectors: (1) -0.572710 0.763240 0.299113 (2) 0.452909 -0.009533 0.891506 (3) 0.683284 0.646045 -0.340218 w= 0.000000 a.u., Optical Rotation Beta= 0.4175 au. Molar Mass = 134.1774 grams/mole, [Alpha]D (static) = 120.28 deg. AAT (total): -0.1633 0.0080 0.3969 -0.0116 0.0614 -0.2852 0.5034 -0.3176 0.1298 -0.0207 0.1152 0.0410 0.0500 0.0592 -0.1814 0.0730 -0.6666 -0.0498 0.1406 0.1098 -0.3150 0.0815 0.0558 -0.3020 -0.4290 -0.4104 -0.2185 0.1403 -0.0389 -0.2867 0.0254 -0.0175 0.0568 -0.5248 0.0795 -0.1271 0.0337 -0.0244 -0.0899 -0.1061 -0.0690 0.8115 -0.0559 0.2671 0.1126 -0.1390 -0.0839 0.3388 -0.0835 -0.0389 0.1071 0.4441 0.2185 0.1675 0.0366 0.0853 -0.0404 -0.2630 -0.1402 0.1409 0.0312 0.3344 0.0176 -0.0238 0.0255 0.1907 0.0945 0.1499 0.5268 -0.1875 -0.6641 -0.1199 0.1740 -0.3397 -0.3258 0.4322 -0.2838 -0.8836 0.3168 0.4879 0.1783 -0.0584 0.0423 -0.0457 -0.0256 0.0774 -0.1201 -0.0720 0.0548 0.0154 -0.0247 -0.0237 0.1540 -0.0001 -0.0226 0.0487 0.0467 0.0743 0.0408 -0.0046 -0.0304 0.0343 0.0163 0.0052 -0.1545 0.0091 0.0458 -0.0002 0.0203 -0.0031 -0.1593 0.0121 0.0106 -0.0127 -0.0344 0.0725 -0.0252 0.0271 -0.0051 -0.0580 -0.0080 -0.0300 0.1093 -0.0394 0.1136 0.0104 -0.0512 -0.0127 0.1134 -0.0184 0.0022 0.1209 0.0236 0.1416 0.0448 -0.0455 0.0865 -0.1191 -0.0230 0.0284 -0.0087 0.0478 -0.0272 -0.0262 -0.0157 -0.0178 -0.0254 -0.0139 0.1387 0.0258 -0.0380 0.1401 -0.1096 0.0323 -0.0530 0.2974 -0.0122 0.0075 -0.0467 -0.1057 -0.2032 -0.0440 -0.0125 -0.1312 -0.1028 0.1327 -0.1906 -0.0156 0.0847 0.1674 0.1908 -0.0261 0.1393 -0.1403 -0.1378 0.1779 0.0177 0.0273 0.0952 -0.1855 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16040 -10.24403 -10.24370 -10.19967 -10.19232 Alpha occ. eigenvalues -- -10.19178 -10.19158 -10.19045 -10.18916 -10.18393 Alpha occ. eigenvalues -- -1.06971 -0.85537 -0.76283 -0.74639 -0.74408 Alpha occ. eigenvalues -- -0.66320 -0.60924 -0.60146 -0.57685 -0.52502 Alpha occ. eigenvalues -- -0.48209 -0.47516 -0.44886 -0.43742 -0.42213 Alpha occ. eigenvalues -- -0.41864 -0.40565 -0.38114 -0.37332 -0.36637 Alpha occ. eigenvalues -- -0.34573 -0.34045 -0.31239 -0.27448 -0.25274 Alpha occ. eigenvalues -- -0.23940 Alpha virt. eigenvalues -- -0.00968 -0.00389 0.09993 0.11169 0.11227 Alpha virt. eigenvalues -- 0.11910 0.13157 0.15112 0.15644 0.16567 Alpha virt. eigenvalues -- 0.17231 0.17432 0.17830 0.19641 0.21637 Alpha virt. eigenvalues -- 0.24279 0.27305 0.29854 0.30373 0.32617 Alpha virt. eigenvalues -- 0.34949 0.36743 0.45078 0.50255 0.51442 Alpha virt. eigenvalues -- 0.52665 0.53751 0.54363 0.55607 0.56981 Alpha virt. eigenvalues -- 0.57966 0.59150 0.59550 0.59771 0.60133 Alpha virt. eigenvalues -- 0.61337 0.61877 0.62333 0.65398 0.65707 Alpha virt. eigenvalues -- 0.68624 0.71130 0.74356 0.76442 0.81381 Alpha virt. eigenvalues -- 0.81584 0.82106 0.82751 0.84077 0.85279 Alpha virt. eigenvalues -- 0.86914 0.87605 0.88876 0.89212 0.91491 Alpha virt. eigenvalues -- 0.93127 0.93564 0.95369 0.95988 0.98767 Alpha virt. eigenvalues -- 1.04549 1.06479 1.08816 1.09816 1.16082 Alpha virt. eigenvalues -- 1.16304 1.21195 1.25279 1.28383 1.30222 Alpha virt. eigenvalues -- 1.33940 1.38180 1.40200 1.40861 1.41522 Alpha virt. eigenvalues -- 1.43064 1.44742 1.45558 1.50501 1.54823 Alpha virt. eigenvalues -- 1.60077 1.64827 1.71250 1.73642 1.76504 Alpha virt. eigenvalues -- 1.79822 1.81924 1.85669 1.86859 1.88650 Alpha virt. eigenvalues -- 1.89273 1.92438 1.95496 1.96011 1.97271 Alpha virt. eigenvalues -- 1.99809 2.00573 2.03963 2.04602 2.05160 Alpha virt. eigenvalues -- 2.07318 2.07977 2.10012 2.14944 2.16292 Alpha virt. eigenvalues -- 2.18065 2.21889 2.26106 2.29659 2.30057 Alpha virt. eigenvalues -- 2.31368 2.34662 2.36665 2.38098 2.38968 Alpha virt. eigenvalues -- 2.41080 2.42956 2.44225 2.44849 2.46269 Alpha virt. eigenvalues -- 2.49959 2.50782 2.54854 2.57249 2.59837 Alpha virt. eigenvalues -- 2.62323 2.64362 2.65634 2.67853 2.68272 Alpha virt. eigenvalues -- 2.74369 2.74647 2.76166 2.80695 2.82249 Alpha virt. eigenvalues -- 2.86235 2.89882 2.90549 2.97197 3.00855 Alpha virt. eigenvalues -- 3.05071 3.05744 3.19433 3.19563 3.23929 Alpha virt. eigenvalues -- 3.25088 3.32511 3.38859 3.42307 3.43691 Alpha virt. eigenvalues -- 3.44606 3.48523 3.51238 3.89529 3.90336 Alpha virt. eigenvalues -- 4.13125 4.15726 4.16764 4.31708 4.38991 Alpha virt. eigenvalues -- 4.43708 4.53893 4.61162 4.84269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848781 0.540974 -0.030561 -0.043989 -0.022617 0.506494 2 C 0.540974 4.826557 0.545129 -0.042535 -0.033641 -0.040729 3 C -0.030561 0.545129 4.843620 0.506874 -0.014360 -0.042926 4 C -0.043989 -0.042535 0.506874 4.962699 0.508241 -0.051877 5 C -0.022617 -0.033641 -0.014360 0.508241 4.740735 0.526258 6 C 0.506494 -0.040729 -0.042926 -0.051877 0.526258 4.951702 7 C 0.006247 0.000393 0.005896 -0.050754 0.347979 -0.045839 8 C -0.000011 0.000018 -0.000160 0.001922 -0.029545 -0.008142 9 O 0.000572 -0.000003 -0.000063 0.002112 -0.026608 -0.002358 10 C 0.000005 0.000000 -0.000001 0.000072 0.000881 0.000326 11 H 0.370490 -0.040937 0.004396 0.000944 0.003542 -0.038016 12 H -0.040944 0.372269 -0.040804 0.004753 0.000625 0.004608 13 H 0.004507 -0.040593 0.369456 -0.036241 0.003228 0.000815 14 H 0.000323 0.004717 -0.042492 0.371927 -0.047820 0.005826 15 H -0.040934 0.004596 0.000129 0.006940 -0.040898 0.363851 16 H -0.000118 0.000005 0.000006 -0.005293 -0.047134 0.005847 17 H -0.000334 -0.000004 0.000003 -0.000328 0.000110 0.004160 18 H 0.000000 0.000000 0.000000 0.000000 -0.000123 -0.000006 19 H 0.000000 0.000000 0.000000 -0.000011 0.000189 -0.000010 20 H 0.000000 0.000000 0.000000 -0.000009 0.000316 -0.000003 7 8 9 10 11 12 1 C 0.006247 -0.000011 0.000572 0.000005 0.370490 -0.040944 2 C 0.000393 0.000018 -0.000003 0.000000 -0.040937 0.372269 3 C 0.005896 -0.000160 -0.000063 -0.000001 0.004396 -0.040804 4 C -0.050754 0.001922 0.002112 0.000072 0.000944 0.004753 5 C 0.347979 -0.029545 -0.026608 0.000881 0.003542 0.000625 6 C -0.045839 -0.008142 -0.002358 0.000326 -0.038016 0.004608 7 C 4.961476 0.307113 0.114810 -0.026925 -0.000184 0.000006 8 C 0.307113 4.810049 0.153725 0.371217 0.000002 0.000000 9 O 0.114810 0.153725 8.331536 -0.031549 0.000002 0.000000 10 C -0.026925 0.371217 -0.031549 4.948674 0.000000 0.000000 11 H -0.000184 0.000002 0.000002 0.000000 0.611179 -0.005806 12 H 0.000006 0.000000 0.000000 0.000000 -0.005806 0.612995 13 H -0.000163 0.000001 0.000000 0.000000 -0.000182 -0.005791 14 H -0.008284 0.000197 0.000029 0.000009 0.000017 -0.000173 15 H -0.016027 0.001454 0.014126 0.000073 -0.005253 -0.000162 16 H 0.379436 -0.031264 -0.030160 -0.001398 0.000002 0.000000 17 H -0.026926 0.378964 -0.033867 -0.051176 0.000001 0.000000 18 H 0.003792 -0.027572 -0.002021 0.377405 0.000000 0.000000 19 H -0.002645 -0.026553 0.003154 0.365812 0.000000 0.000000 20 H -0.004583 -0.032259 0.001007 0.381709 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004507 0.000323 -0.040934 -0.000118 -0.000334 0.000000 2 C -0.040593 0.004717 0.004596 0.000005 -0.000004 0.000000 3 C 0.369456 -0.042492 0.000129 0.000006 0.000003 0.000000 4 C -0.036241 0.371927 0.006940 -0.005293 -0.000328 0.000000 5 C 0.003228 -0.047820 -0.040898 -0.047134 0.000110 -0.000123 6 C 0.000815 0.005826 0.363851 0.005847 0.004160 -0.000006 7 C -0.000163 -0.008284 -0.016027 0.379436 -0.026926 0.003792 8 C 0.000001 0.000197 0.001454 -0.031264 0.378964 -0.027572 9 O 0.000000 0.000029 0.014126 -0.030160 -0.033867 -0.002021 10 C 0.000000 0.000009 0.000073 -0.001398 -0.051176 0.377405 11 H -0.000182 0.000017 -0.005253 0.000002 0.000001 0.000000 12 H -0.005791 -0.000173 -0.000162 0.000000 0.000000 0.000000 13 H 0.610473 -0.005661 0.000016 -0.000004 0.000000 0.000000 14 H -0.005661 0.619273 -0.000150 0.005754 -0.000010 0.000000 15 H 0.000016 -0.000150 0.608259 0.000300 -0.000704 0.000008 16 H -0.000004 0.005754 0.000300 0.609622 0.002124 0.000062 17 H 0.000000 -0.000010 -0.000704 0.002124 0.614635 -0.003224 18 H 0.000000 0.000000 0.000008 0.000062 -0.003224 0.587701 19 H 0.000000 -0.000004 -0.000008 -0.000077 0.001536 -0.030501 20 H 0.000000 -0.000001 -0.000002 0.002559 0.004809 -0.030161 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000011 -0.000009 5 C 0.000189 0.000316 6 C -0.000010 -0.000003 7 C -0.002645 -0.004583 8 C -0.026553 -0.032259 9 O 0.003154 0.001007 10 C 0.365812 0.381709 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000004 -0.000001 15 H -0.000008 -0.000002 16 H -0.000077 0.002559 17 H 0.001536 0.004809 18 H -0.030501 -0.030161 19 H 0.590957 -0.025136 20 H -0.025136 0.581335 Mulliken charges: 1 1 C -0.098887 2 C -0.096216 3 C -0.104143 4 C -0.135448 5 C 0.130642 6 C -0.139982 7 C 0.055180 8 C 0.130841 9 O -0.494444 10 C -0.335135 11 H 0.099803 12 H 0.098425 13 H 0.100138 14 H 0.096522 15 H 0.104386 16 H 0.109732 17 H 0.110229 18 H 0.124639 19 H 0.123298 20 H 0.120419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000915 2 C 0.002209 3 C -0.004005 4 C -0.038925 5 C 0.130642 6 C -0.035597 7 C 0.164912 8 C 0.241070 9 O -0.494444 10 C 0.033222 APT charges: 1 1 C 0.009037 2 C -0.051760 3 C 0.003242 4 C -0.069198 5 C 0.054832 6 C -0.084362 7 C 0.377147 8 C 0.456488 9 O -0.711888 10 C 0.031493 11 H 0.015935 12 H 0.019270 13 H 0.016474 14 H 0.025260 15 H 0.059134 16 H -0.045350 17 H -0.042899 18 H -0.040173 19 H -0.013486 20 H -0.009195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024972 2 C -0.032490 3 C 0.019716 4 C -0.043938 5 C 0.054832 6 C -0.025228 7 C 0.331798 8 C 0.413589 9 O -0.711888 10 C -0.031362 Electronic spatial extent (au): = 1712.1957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1035 Y= 1.4913 Z= -1.6875 Tot= 2.2544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2803 YY= -54.5515 ZZ= -61.9042 XY= 2.7825 XZ= -2.9241 YZ= 2.9446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9650 YY= 1.6938 ZZ= -5.6589 XY= 2.7825 XZ= -2.9241 YZ= 2.9446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6465 YYY= -0.5920 ZZZ= 0.9733 XYY= -3.6733 XXY= 4.7194 XXZ= -13.1765 XZZ= 8.0439 YZZ= 1.0491 YYZ= -0.0026 XYZ= 3.3692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.1850 YYYY= -336.4318 ZZZZ= -142.5805 XXXY= 0.2757 XXXZ= 0.5928 YYYX= -2.9503 YYYZ= 4.0317 ZZZX= -2.4023 ZZZY= -1.6415 XXYY= -339.0015 XXZZ= -338.4867 YYZZ= -87.2581 XXYZ= 10.7299 YYXZ= 1.9961 ZZXY= 4.2013 N-N= 4.850901400218D+02 E-N=-1.955226556716D+03 KE= 4.201516972076D+02 Exact polarizability: 156.234 -1.472 119.830 5.346 7.691 61.863 Approx polarizability: 180.617 -4.787 160.915 10.900 7.898 80.732 D2PCM: C-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 --- -7.3670 -0.0007 -0.0007 -0.0004 3.9363 13.7309 Low frequencies --- 61.8948 104.3658 162.3216 Diagonal vibrational polarizability: 8.3446314 13.5034252 16.0470567 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 61.8822 104.3628 162.3161 Red. masses -- 3.5420 3.6914 2.8827 Frc consts -- 0.0080 0.0237 0.0447 IR Inten -- 2.4338 1.0301 3.4787 Dip. str. -- 156.8995 39.3768 85.4992 Rot. str. -- 17.6974 0.8193 25.5579 E-M angle -- 54.3634 87.1570 54.9427 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.13 -0.06 -0.01 0.10 0.12 -0.03 0.02 2 6 -0.01 -0.04 0.03 -0.07 -0.01 0.20 0.04 -0.09 -0.02 3 6 -0.07 -0.04 0.15 -0.04 -0.01 0.07 -0.06 -0.05 -0.02 4 6 -0.06 0.01 0.10 -0.01 0.00 -0.13 -0.07 0.07 0.01 5 6 0.00 0.05 -0.06 0.00 0.01 -0.18 0.00 0.12 0.04 6 6 0.06 0.04 -0.17 -0.02 0.00 -0.10 0.09 0.08 0.05 7 6 0.00 0.09 -0.09 0.00 0.00 -0.14 0.01 0.09 0.05 8 6 0.01 -0.10 0.05 0.11 0.02 -0.03 -0.07 0.08 -0.05 9 8 -0.02 0.16 0.15 -0.06 -0.02 -0.08 -0.11 -0.05 -0.12 10 6 0.03 -0.17 -0.05 0.15 0.02 0.23 0.06 -0.17 0.04 11 1 0.10 -0.01 -0.22 -0.08 -0.01 0.19 0.20 -0.06 0.03 12 1 -0.01 -0.08 0.07 -0.10 -0.03 0.38 0.05 -0.16 -0.05 13 1 -0.12 -0.07 0.28 -0.05 -0.01 0.13 -0.12 -0.10 -0.05 14 1 -0.11 0.01 0.19 0.01 0.01 -0.20 -0.15 0.10 0.01 15 1 0.10 0.07 -0.27 -0.02 0.00 -0.14 0.15 0.14 0.08 16 1 0.00 0.18 -0.26 -0.04 -0.02 -0.08 0.08 0.00 0.18 17 1 0.02 -0.25 0.16 0.23 0.05 -0.10 -0.18 0.25 -0.13 18 1 0.01 -0.22 0.15 0.16 0.01 0.37 -0.14 -0.33 -0.17 19 1 0.08 -0.38 -0.19 0.33 0.03 0.23 0.18 0.04 0.18 20 1 0.02 0.02 -0.18 -0.01 0.01 0.29 0.23 -0.44 0.18 4 5 6 A A A Frequencies -- 199.4965 275.5802 320.8833 Red. masses -- 1.1842 3.4842 3.0677 Frc consts -- 0.0278 0.1559 0.1861 IR Inten -- 0.3158 2.0325 1.1473 Dip. str. -- 6.3161 29.4227 14.2638 Rot. str. -- 3.5579 -2.4747 -10.6697 E-M angle -- 68.6310 96.1982 159.4734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.00 -0.01 -0.08 0.00 -0.04 2 6 0.00 0.00 -0.03 0.07 -0.03 0.15 -0.09 0.01 0.09 3 6 0.00 0.00 -0.01 0.05 0.00 -0.02 -0.01 0.00 -0.04 4 6 -0.01 0.00 0.04 0.06 0.07 -0.14 0.01 -0.05 -0.10 5 6 -0.01 0.00 0.04 0.04 0.07 -0.06 -0.01 -0.06 0.00 6 6 -0.01 0.00 0.04 0.12 0.05 -0.14 -0.05 -0.04 -0.11 7 6 0.00 0.00 0.01 -0.01 -0.03 0.12 -0.01 0.01 0.20 8 6 -0.01 0.04 -0.03 -0.09 -0.04 0.07 0.01 0.20 0.08 9 8 0.00 -0.02 -0.06 -0.10 -0.13 0.04 0.10 0.03 0.03 10 6 0.03 -0.01 0.01 -0.17 0.06 -0.03 0.11 -0.08 -0.10 11 1 0.00 0.00 -0.01 0.14 -0.01 0.01 -0.10 0.01 -0.05 12 1 0.01 0.00 -0.08 0.04 -0.08 0.34 -0.11 0.03 0.23 13 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.03 0.03 -0.04 14 1 -0.02 0.00 0.05 0.06 0.08 -0.21 0.03 -0.05 -0.14 15 1 -0.01 0.00 0.05 0.16 0.09 -0.18 -0.08 -0.07 -0.17 16 1 0.00 -0.02 0.05 0.04 -0.10 0.21 -0.13 -0.05 0.37 17 1 -0.01 0.08 -0.06 -0.16 0.04 0.05 -0.11 0.29 0.05 18 1 0.05 -0.07 0.59 -0.05 0.16 0.15 -0.12 -0.30 -0.15 19 1 0.26 -0.46 -0.29 -0.29 -0.18 -0.20 0.16 -0.16 -0.16 20 1 -0.18 0.40 -0.22 -0.26 0.34 -0.21 0.40 -0.08 -0.19 7 8 9 A A A Frequencies -- 374.1087 418.3712 458.0563 Red. masses -- 4.3385 2.9961 3.6147 Frc consts -- 0.3578 0.3090 0.4469 IR Inten -- 0.6203 0.1301 9.0344 Dip. str. -- 6.6147 1.2408 78.6841 Rot. str. -- -5.2954 0.2367 2.8777 E-M angle -- 109.6895 62.9889 85.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 -0.03 -0.02 0.21 0.00 0.03 -0.07 2 6 0.13 0.06 0.05 0.01 0.00 -0.01 -0.08 -0.03 0.12 3 6 0.18 0.04 0.02 0.04 0.02 -0.20 -0.04 -0.01 -0.10 4 6 0.16 -0.08 0.01 -0.04 -0.02 0.21 -0.04 0.03 -0.04 5 6 0.01 -0.15 0.00 0.00 0.00 -0.01 -0.01 0.03 0.18 6 6 0.04 -0.16 -0.03 0.04 0.02 -0.21 0.00 0.07 -0.06 7 6 -0.10 0.09 -0.03 0.00 0.00 -0.01 0.05 -0.03 0.02 8 6 -0.19 0.11 -0.09 0.00 0.00 0.01 -0.09 -0.08 -0.12 9 8 -0.09 0.17 -0.03 -0.01 0.00 0.00 0.26 0.04 -0.03 10 6 -0.12 -0.07 0.09 0.00 0.00 -0.01 -0.12 -0.05 0.11 11 1 -0.10 0.02 -0.03 -0.07 -0.04 0.46 0.08 0.02 -0.20 12 1 0.12 0.13 0.08 0.01 0.00 -0.01 -0.09 -0.06 0.22 13 1 0.22 0.07 0.02 0.07 0.03 -0.43 -0.02 0.00 -0.26 14 1 0.30 -0.14 0.01 -0.08 -0.04 0.46 -0.07 0.06 -0.19 15 1 0.02 -0.18 -0.05 0.08 0.03 -0.42 0.02 0.07 -0.22 16 1 -0.19 0.16 -0.12 -0.01 0.00 0.00 0.15 0.04 -0.16 17 1 -0.23 0.11 -0.07 0.01 0.00 0.00 -0.11 -0.16 -0.05 18 1 -0.25 -0.21 0.17 0.00 0.00 -0.01 -0.08 -0.04 0.26 19 1 0.17 0.02 0.16 -0.01 -0.01 -0.01 0.17 0.10 0.21 20 1 -0.16 -0.22 0.22 0.01 0.01 -0.02 -0.37 -0.20 0.30 10 11 12 A A A Frequencies -- 546.9918 625.2194 631.7272 Red. masses -- 3.5597 5.5869 6.4542 Frc consts -- 0.6275 1.2867 1.5176 IR Inten -- 12.1157 12.9738 0.0222 Dip. str. -- 88.3637 82.7832 0.1404 Rot. str. -- -13.1730 -3.5659 0.3674 E-M angle -- 158.5222 100.3449 43.4338 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.12 0.07 -0.16 -0.01 0.22 0.26 0.06 2 6 0.00 -0.01 0.18 0.26 0.00 0.06 0.00 0.15 0.02 3 6 0.04 0.02 -0.12 -0.04 0.17 0.00 -0.28 0.22 -0.03 4 6 0.00 -0.01 0.05 -0.07 0.26 0.02 -0.21 -0.22 -0.05 5 6 -0.06 -0.04 0.26 -0.27 0.02 -0.05 0.00 -0.14 -0.01 6 6 -0.01 -0.03 0.04 0.00 -0.08 0.00 0.26 -0.19 0.03 7 6 -0.02 0.02 -0.08 -0.23 -0.20 -0.04 -0.02 0.00 -0.01 8 6 0.09 -0.04 0.00 0.01 0.04 0.02 0.01 -0.01 0.02 9 8 -0.19 0.01 -0.02 0.14 -0.01 0.02 0.02 -0.03 -0.01 10 6 0.13 0.05 -0.05 0.05 0.01 -0.02 0.00 0.00 0.00 11 1 0.05 0.03 -0.46 -0.09 -0.09 -0.04 0.06 0.33 0.03 12 1 -0.01 0.00 0.21 0.27 -0.03 0.07 0.05 -0.27 -0.01 13 1 0.09 0.04 -0.45 -0.28 -0.01 -0.06 -0.16 0.31 -0.01 14 1 0.08 0.01 -0.22 0.09 0.19 0.04 -0.05 -0.29 -0.04 15 1 0.05 -0.01 -0.24 0.23 0.09 0.07 0.15 -0.28 -0.01 16 1 0.03 0.05 -0.13 -0.32 -0.20 -0.01 -0.04 -0.01 0.01 17 1 0.19 -0.07 -0.01 0.20 -0.14 0.06 0.02 -0.01 0.00 18 1 0.19 0.12 -0.13 -0.09 -0.14 -0.04 0.00 0.00 -0.01 19 1 -0.04 0.02 -0.07 0.17 -0.01 -0.02 -0.03 -0.01 0.00 20 1 0.18 0.11 -0.11 0.19 -0.07 -0.01 0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 714.0677 762.7064 788.5720 Red. masses -- 2.0919 1.8414 3.8823 Frc consts -- 0.6284 0.6311 1.4224 IR Inten -- 23.9435 40.4817 25.1385 Dip. str. -- 133.7690 211.7430 127.1762 Rot. str. -- 3.8396 -19.7785 13.0319 E-M angle -- 86.5374 100.7966 72.6554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.16 0.00 0.00 0.00 -0.06 -0.10 -0.03 2 6 0.02 0.01 -0.09 -0.02 -0.01 0.10 0.07 0.02 -0.05 3 6 -0.03 -0.01 0.16 0.01 -0.01 0.01 -0.01 0.06 0.00 4 6 0.01 0.01 -0.09 -0.01 -0.01 0.08 -0.01 0.03 -0.04 5 6 -0.03 -0.01 0.13 0.03 0.01 -0.15 -0.04 -0.01 0.10 6 6 0.02 0.00 -0.10 -0.02 -0.01 0.08 -0.02 -0.10 -0.05 7 6 0.00 0.00 0.01 0.00 0.06 -0.06 0.02 0.28 -0.06 8 6 0.00 -0.01 0.00 0.00 0.03 0.08 0.07 -0.09 0.21 9 8 -0.01 0.01 0.00 0.06 -0.04 -0.02 0.09 -0.04 -0.17 10 6 0.01 0.00 0.00 -0.06 -0.02 0.03 -0.07 -0.06 0.08 11 1 0.01 0.01 -0.12 0.09 0.04 -0.50 -0.23 -0.07 0.24 12 1 0.11 0.04 -0.56 0.08 0.05 -0.49 0.00 0.05 0.31 13 1 0.01 0.01 -0.14 0.11 0.05 -0.53 -0.12 -0.01 0.25 14 1 0.10 0.05 -0.52 0.04 0.01 -0.19 0.01 0.01 0.03 15 1 0.08 0.02 -0.49 0.02 0.01 -0.13 -0.01 -0.09 0.03 16 1 0.02 0.00 -0.01 -0.05 0.01 0.03 0.11 0.17 0.08 17 1 0.02 -0.02 0.00 0.00 0.12 0.01 -0.01 0.20 0.01 18 1 0.02 0.01 -0.01 -0.14 -0.08 -0.02 0.03 0.06 -0.11 19 1 0.01 0.01 0.00 -0.14 -0.09 -0.02 -0.53 -0.19 -0.01 20 1 0.01 0.01 0.00 0.07 0.02 -0.04 0.08 0.12 -0.10 16 17 18 A A A Frequencies -- 831.4054 865.6706 879.6911 Red. masses -- 2.7582 1.2488 3.6620 Frc consts -- 1.1233 0.5514 1.6696 IR Inten -- 6.0024 0.2306 44.7308 Dip. str. -- 28.8020 1.0629 202.8541 Rot. str. -- 11.5450 0.9714 21.9099 E-M angle -- 22.1121 65.2971 72.8614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.13 -0.02 0.01 0.00 -0.08 0.05 0.10 0.02 2 6 0.07 0.01 0.06 0.00 0.00 -0.01 -0.05 -0.02 0.03 3 6 -0.07 0.10 0.00 -0.01 0.00 0.07 0.06 -0.07 0.02 4 6 -0.05 0.05 0.01 -0.01 -0.01 0.08 0.03 -0.03 -0.01 5 6 0.02 0.01 -0.09 0.00 0.00 0.00 -0.03 -0.01 -0.04 6 6 -0.03 -0.11 0.00 0.01 0.00 -0.07 0.02 0.07 -0.01 7 6 0.15 0.06 0.17 0.00 0.00 0.00 -0.19 -0.06 0.16 8 6 0.01 -0.08 -0.10 0.00 0.00 -0.01 0.07 -0.15 0.06 9 8 -0.05 0.06 0.01 0.00 -0.01 0.01 0.01 0.19 -0.20 10 6 0.06 -0.02 -0.04 0.00 0.00 0.00 0.03 -0.07 0.01 11 1 -0.20 -0.05 -0.20 -0.09 -0.04 0.50 0.17 0.05 0.01 12 1 0.11 0.06 -0.23 -0.01 0.00 0.06 0.00 -0.01 -0.21 13 1 -0.14 0.04 -0.20 0.08 0.04 -0.45 0.15 -0.01 -0.11 14 1 -0.01 0.03 0.08 0.09 0.05 -0.52 0.00 -0.04 0.09 15 1 -0.02 -0.11 0.05 -0.07 -0.02 0.46 -0.02 0.06 0.17 16 1 0.20 0.03 0.22 0.00 0.00 0.01 -0.32 -0.17 0.42 17 1 -0.30 0.02 -0.04 -0.02 0.00 0.00 0.07 -0.22 0.09 18 1 0.39 0.29 0.07 0.00 0.00 0.01 0.32 0.23 -0.07 19 1 0.05 0.17 0.09 0.02 0.01 0.00 -0.28 -0.01 0.05 20 1 -0.37 -0.02 0.09 -0.01 0.00 0.00 -0.15 0.05 -0.01 19 20 21 A A A Frequencies -- 933.4049 976.6348 982.3768 Red. masses -- 1.3912 2.0488 1.5140 Frc consts -- 0.7141 1.1514 0.8608 IR Inten -- 1.5727 24.9698 7.8710 Dip. str. -- 6.7219 101.9976 31.9638 Rot. str. -- 2.3911 -23.4256 -10.3965 E-M angle -- 61.3555 112.4652 118.1725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.04 -0.06 0.02 0.03 -0.06 2 6 0.02 0.01 -0.10 0.01 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.00 -0.02 -0.06 0.04 0.06 0.01 -0.03 0.09 4 6 -0.02 -0.01 0.10 0.01 0.02 -0.04 0.01 0.00 -0.07 5 6 0.01 0.00 -0.07 0.05 0.00 0.00 -0.02 0.00 -0.01 6 6 -0.02 0.00 0.09 -0.02 0.00 0.05 -0.01 -0.01 0.08 7 6 0.00 -0.01 0.02 0.10 -0.12 0.04 -0.05 0.06 -0.02 8 6 0.01 -0.01 0.00 0.09 0.06 -0.05 -0.04 -0.03 0.03 9 8 0.00 0.02 -0.01 -0.04 0.09 -0.03 0.02 -0.04 0.01 10 6 0.00 -0.02 0.00 -0.11 -0.03 0.09 0.05 0.01 -0.05 11 1 0.02 0.01 -0.07 -0.07 -0.06 0.27 -0.05 0.00 0.35 12 1 -0.09 -0.06 0.56 0.00 -0.05 0.06 -0.02 0.00 0.15 13 1 -0.03 -0.01 0.11 -0.02 0.05 -0.35 0.12 0.03 -0.51 14 1 0.10 0.05 -0.55 -0.04 -0.01 0.26 -0.09 -0.04 0.41 15 1 0.07 0.02 -0.52 0.02 0.00 -0.30 0.06 0.01 -0.47 16 1 -0.06 -0.05 0.13 0.13 -0.07 -0.05 -0.06 0.04 0.02 17 1 -0.04 0.01 0.00 0.36 -0.04 -0.09 -0.17 0.02 0.04 18 1 0.07 0.05 0.01 -0.27 -0.16 -0.14 0.13 0.07 0.07 19 1 -0.03 0.02 0.02 -0.36 -0.24 -0.05 0.18 0.12 0.03 20 1 -0.09 -0.01 0.01 0.21 0.09 -0.11 -0.11 -0.05 0.05 22 23 24 A A A Frequencies -- 1004.3201 1013.7073 1042.3445 Red. masses -- 1.2554 6.1111 1.4880 Frc consts -- 0.7461 3.6999 0.9525 IR Inten -- 0.3043 0.0182 26.0981 Dip. str. -- 1.2086 0.0716 99.8860 Rot. str. -- -0.5209 0.0369 -58.9919 E-M angle -- 116.8792 55.7553 115.5990 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.02 0.06 0.00 0.01 0.04 0.01 2 6 0.00 -0.01 0.09 -0.36 -0.04 -0.06 0.00 -0.01 0.00 3 6 0.01 0.00 -0.06 0.03 -0.05 -0.01 0.01 -0.02 0.00 4 6 -0.01 -0.01 0.02 0.13 0.37 0.06 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.02 6 6 -0.02 0.00 0.05 0.22 -0.33 0.02 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.05 -0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.05 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.07 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.11 0.05 11 1 -0.10 -0.04 0.56 -0.04 0.05 0.06 0.03 0.03 0.00 12 1 0.10 0.04 -0.53 -0.37 -0.04 -0.11 0.01 -0.05 0.00 13 1 -0.08 -0.05 0.42 -0.02 -0.07 0.04 -0.02 -0.04 -0.02 14 1 0.03 0.01 -0.20 0.09 0.41 0.01 0.00 0.01 0.06 15 1 0.04 0.01 -0.36 0.19 -0.38 -0.07 0.00 0.02 0.05 16 1 -0.02 -0.01 0.03 0.06 -0.01 -0.02 -0.16 -0.05 0.02 17 1 -0.02 0.01 0.00 0.03 -0.03 0.00 -0.29 0.49 -0.23 18 1 0.02 0.01 0.01 -0.03 -0.02 0.00 0.37 0.27 -0.14 19 1 0.00 0.01 0.01 0.02 0.00 -0.01 -0.48 -0.06 0.07 20 1 -0.03 -0.01 0.01 0.02 0.00 0.00 -0.20 0.15 -0.07 25 26 27 A A A Frequencies -- 1055.3187 1081.1359 1110.1885 Red. masses -- 2.0850 1.5256 1.5842 Frc consts -- 1.3681 1.0506 1.1504 IR Inten -- 2.8419 1.4049 8.0479 Dip. str. -- 10.7430 5.1842 28.9196 Rot. str. -- 2.2418 2.5570 8.4125 E-M angle -- 73.2122 81.0297 57.5862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 0.02 0.01 -0.02 0.00 -0.04 -0.06 -0.01 2 6 0.14 0.02 0.03 -0.01 0.00 0.00 -0.02 0.09 0.00 3 6 0.04 -0.17 -0.01 0.00 0.02 0.00 0.07 -0.06 0.01 4 6 -0.06 0.05 0.00 0.00 -0.01 0.01 -0.10 -0.06 -0.02 5 6 -0.01 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.05 0.00 6 6 -0.04 -0.07 -0.02 0.00 0.01 0.01 0.10 -0.03 0.02 7 6 0.03 0.00 0.04 -0.04 -0.02 0.10 -0.01 -0.01 0.01 8 6 0.00 0.00 -0.01 -0.11 -0.05 -0.01 0.00 0.02 -0.03 9 8 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.01 -0.01 0.01 10 6 0.00 0.01 0.02 0.09 0.03 0.07 0.00 -0.02 0.02 11 1 -0.36 0.34 -0.06 0.07 -0.04 0.02 -0.24 0.02 -0.03 12 1 0.15 0.03 0.04 -0.01 -0.01 -0.01 -0.08 0.56 0.03 13 1 -0.25 -0.40 -0.08 0.05 0.06 0.02 0.27 0.09 0.06 14 1 -0.36 0.18 -0.07 0.06 -0.02 -0.06 -0.41 0.07 -0.07 15 1 -0.32 -0.28 -0.04 0.02 0.02 -0.05 0.45 0.23 0.06 16 1 0.11 0.07 -0.12 0.17 0.35 -0.69 0.03 -0.03 0.03 17 1 0.05 -0.03 -0.02 -0.13 0.08 -0.11 0.10 -0.07 -0.01 18 1 -0.06 -0.03 -0.02 0.10 0.07 -0.16 0.03 0.02 -0.04 19 1 -0.01 -0.04 -0.02 -0.15 -0.10 -0.03 -0.09 -0.02 0.01 20 1 0.09 0.02 -0.02 0.36 0.20 -0.14 0.00 0.04 -0.02 28 29 30 A A A Frequencies -- 1169.3040 1175.1253 1192.0086 Red. masses -- 1.5405 1.6746 1.1068 Frc consts -- 1.2410 1.3625 0.9265 IR Inten -- 3.0993 5.8928 0.3178 Dip. str. -- 10.5741 20.0054 1.0635 Rot. str. -- -14.0094 -1.0707 0.0168 E-M angle -- 118.6770 92.7835 88.3302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.03 -0.01 4 6 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 5 6 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 7 6 -0.02 0.03 0.06 -0.01 -0.10 0.03 0.00 -0.01 0.00 8 6 0.02 0.16 0.01 0.13 0.00 0.12 0.00 0.00 0.00 9 8 0.00 -0.06 -0.02 -0.03 0.03 -0.04 0.00 0.00 0.00 10 6 -0.01 -0.10 -0.04 -0.07 -0.01 -0.08 0.00 0.00 0.00 11 1 0.05 -0.01 0.01 -0.02 -0.01 0.00 0.46 -0.20 0.06 12 1 0.00 -0.05 -0.01 -0.01 0.06 0.00 -0.09 0.66 0.04 13 1 0.00 0.00 0.00 0.04 0.04 0.01 -0.37 -0.28 -0.09 14 1 0.06 -0.02 0.00 -0.15 0.06 -0.03 0.13 -0.06 0.02 15 1 -0.05 -0.02 -0.01 0.04 0.02 0.02 -0.16 -0.13 -0.03 16 1 0.02 0.26 -0.35 0.04 0.20 -0.53 0.00 -0.01 0.00 17 1 0.44 -0.44 0.29 -0.27 0.51 -0.07 -0.01 0.02 0.00 18 1 0.23 0.14 0.04 -0.07 -0.06 0.21 0.00 0.00 0.00 19 1 -0.15 0.12 0.11 0.19 0.11 0.01 0.00 0.00 0.00 20 1 -0.39 -0.03 0.03 -0.26 -0.23 0.15 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1209.5641 1233.9340 1285.8474 Red. masses -- 1.1370 2.7548 1.5304 Frc consts -- 0.9801 2.4713 1.4908 IR Inten -- 0.5825 4.8718 6.4993 Dip. str. -- 1.9213 15.7510 20.1643 Rot. str. -- -1.2714 1.6396 -15.0913 E-M angle -- 122.9893 82.0662 135.8605 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.08 -0.06 -0.02 0.03 0.00 0.00 2 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 3 6 0.03 0.04 0.01 -0.08 0.05 -0.01 0.00 -0.03 0.00 4 6 -0.05 0.02 -0.01 0.04 0.01 0.01 0.00 -0.02 0.00 5 6 0.04 0.00 0.01 0.29 -0.01 0.06 -0.06 0.05 0.00 6 6 -0.03 -0.03 -0.01 0.07 0.04 0.01 -0.02 -0.03 -0.01 7 6 -0.01 0.00 -0.01 -0.08 -0.08 -0.08 0.05 -0.09 -0.07 8 6 -0.01 0.00 -0.01 -0.10 0.04 0.07 -0.06 0.07 0.09 9 8 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 0.05 -0.05 10 6 0.01 0.00 0.01 0.06 -0.01 0.01 0.03 -0.01 0.01 11 1 0.37 -0.17 0.05 -0.39 0.06 -0.07 -0.01 0.02 0.00 12 1 0.01 -0.02 0.00 0.00 0.07 0.01 0.00 0.00 0.00 13 1 0.38 0.30 0.09 -0.36 -0.15 -0.08 0.13 0.07 0.03 14 1 -0.50 0.21 -0.07 -0.33 0.18 -0.04 0.13 -0.08 0.02 15 1 -0.41 -0.32 -0.07 -0.03 -0.06 -0.01 -0.06 -0.06 -0.01 16 1 -0.07 -0.02 0.06 -0.39 -0.06 0.01 0.64 -0.32 0.02 17 1 0.01 -0.03 0.01 -0.20 -0.21 0.30 -0.39 -0.16 0.43 18 1 0.01 0.01 -0.02 0.14 0.08 -0.03 0.07 0.04 0.02 19 1 -0.02 -0.01 0.00 -0.06 0.05 0.04 -0.04 0.05 0.05 20 1 0.01 0.02 -0.01 0.00 0.08 -0.04 0.02 0.06 -0.03 34 35 36 A A A Frequencies -- 1333.5583 1363.2992 1386.0611 Red. masses -- 2.1366 2.1584 1.3060 Frc consts -- 2.2387 2.3635 1.4783 IR Inten -- 10.1884 0.5624 13.8693 Dip. str. -- 30.4792 1.6459 39.9189 Rot. str. -- -6.1260 1.2588 -2.6821 E-M angle -- 112.3167 82.7016 96.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.01 0.08 -0.02 0.01 -0.06 0.02 -0.01 2 6 -0.01 0.05 0.00 -0.02 0.17 0.01 0.00 -0.02 0.00 3 6 -0.09 -0.06 -0.02 -0.07 -0.05 -0.02 0.04 0.04 0.01 4 6 0.06 -0.06 0.01 0.16 -0.05 0.02 -0.01 0.00 0.00 5 6 0.05 0.22 0.02 0.00 0.04 0.00 0.03 -0.06 -0.01 6 6 -0.01 -0.04 0.00 -0.15 -0.09 -0.03 0.02 0.01 0.01 7 6 -0.12 0.00 0.01 0.01 0.00 0.00 -0.06 0.01 -0.01 8 6 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.06 0.00 0.05 9 8 0.02 0.00 0.03 0.00 0.00 0.00 0.01 0.02 0.01 10 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.04 -0.03 11 1 -0.42 0.13 -0.07 0.21 -0.08 0.03 0.15 -0.07 0.02 12 1 -0.01 0.04 0.00 0.06 -0.41 -0.02 0.01 -0.09 0.00 13 1 0.20 0.15 0.05 -0.15 -0.11 -0.03 -0.16 -0.11 -0.04 14 1 0.27 -0.15 0.03 -0.51 0.24 -0.07 -0.15 0.06 -0.03 15 1 -0.35 -0.31 -0.07 0.42 0.35 0.08 0.07 0.05 0.02 16 1 0.14 -0.09 0.02 -0.02 0.00 0.00 0.56 -0.23 0.06 17 1 0.32 0.22 -0.35 0.00 0.01 0.00 0.45 0.19 -0.34 18 1 0.06 0.03 0.02 0.00 0.00 0.01 0.20 0.16 0.06 19 1 0.02 0.02 0.01 0.00 0.01 0.00 0.17 0.14 0.09 20 1 -0.06 -0.04 0.01 0.00 0.00 0.00 0.08 0.01 -0.09 37 38 39 A A A Frequencies -- 1420.0937 1467.9013 1488.2104 Red. masses -- 1.2858 1.8077 1.1630 Frc consts -- 1.5277 2.2949 1.5175 IR Inten -- 4.8452 12.1070 1.6531 Dip. str. -- 13.6114 32.9039 4.4313 Rot. str. -- 0.7231 -15.7856 -5.2820 E-M angle -- 86.5638 113.1241 111.3116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.07 0.01 0.01 -0.04 -0.01 -0.01 2 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 3 6 0.02 0.02 0.01 -0.07 -0.03 -0.02 0.04 0.01 0.01 4 6 0.00 -0.01 0.00 0.02 0.05 0.01 -0.02 -0.02 -0.01 5 6 0.02 -0.01 0.00 -0.02 -0.06 0.00 -0.01 0.05 0.00 6 6 0.01 0.00 0.00 -0.05 0.01 -0.01 0.03 -0.01 0.00 7 6 -0.05 0.01 0.00 0.13 -0.03 -0.02 -0.01 0.00 0.01 8 6 -0.01 -0.01 -0.01 -0.12 -0.02 0.08 0.03 -0.02 -0.01 9 8 0.00 0.00 0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 10 6 0.13 0.06 -0.03 0.06 -0.01 -0.05 0.02 -0.04 0.01 11 1 0.06 -0.03 0.01 -0.14 0.11 -0.02 0.09 -0.07 0.01 12 1 0.01 -0.07 0.00 -0.03 0.30 0.02 0.02 -0.19 -0.01 13 1 -0.08 -0.06 -0.02 0.22 0.19 0.06 -0.09 -0.10 -0.02 14 1 -0.05 0.01 -0.01 0.03 0.05 0.01 0.04 -0.05 0.00 15 1 0.01 0.00 0.00 0.06 0.11 0.03 -0.04 -0.07 -0.01 16 1 0.25 -0.09 0.02 -0.26 0.06 0.03 -0.04 0.02 -0.01 17 1 0.04 0.02 -0.07 0.34 0.09 -0.22 -0.08 0.02 0.01 18 1 -0.30 -0.38 0.14 -0.07 -0.19 0.36 -0.28 -0.30 -0.07 19 1 -0.57 -0.10 -0.13 -0.22 0.39 0.23 0.06 0.45 0.33 20 1 -0.41 -0.15 0.29 0.01 0.12 -0.13 -0.16 0.51 -0.34 40 41 42 A A A Frequencies -- 1498.8166 1513.3651 1540.5914 Red. masses -- 1.2647 1.8049 2.3370 Frc consts -- 1.6739 2.4355 3.2680 IR Inten -- 9.7455 19.9585 16.9217 Dip. str. -- 25.9397 52.6128 43.8192 Rot. str. -- 28.0851 25.8807 0.4809 E-M angle -- 11.1663 21.3858 88.1013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 -0.06 -0.01 -0.01 0.14 -0.10 0.02 2 6 -0.01 0.06 0.00 0.00 0.07 0.01 -0.11 0.00 -0.02 3 6 0.06 0.00 0.01 0.05 -0.03 0.01 0.11 0.12 0.03 4 6 -0.04 -0.03 -0.01 -0.06 -0.01 -0.01 0.07 -0.09 0.00 5 6 -0.02 0.07 0.01 -0.02 0.07 0.01 -0.15 -0.02 -0.03 6 6 0.04 -0.02 0.01 0.04 -0.03 0.00 0.05 0.11 0.01 7 6 0.03 -0.02 0.00 0.12 -0.06 -0.02 0.07 0.00 0.00 8 6 -0.01 0.00 -0.01 -0.12 0.00 0.10 -0.02 0.00 0.02 9 8 0.00 0.00 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.01 10 6 -0.02 0.00 -0.04 0.04 0.02 0.01 0.01 0.00 0.00 11 1 0.12 -0.10 0.01 0.18 -0.12 0.02 -0.46 0.15 -0.07 12 1 0.03 -0.26 -0.02 0.05 -0.27 -0.01 -0.13 -0.03 -0.02 13 1 -0.09 -0.13 -0.03 -0.01 -0.09 -0.01 -0.40 -0.25 -0.09 14 1 0.08 -0.08 0.01 0.18 -0.12 0.03 -0.42 0.11 -0.06 15 1 -0.05 -0.10 -0.01 -0.01 -0.08 0.01 -0.38 -0.21 -0.07 16 1 -0.20 0.05 0.00 -0.34 0.07 -0.01 -0.03 0.03 0.00 17 1 -0.02 -0.03 0.02 0.31 0.09 -0.16 0.06 0.02 -0.03 18 1 0.16 0.08 0.60 0.03 0.07 -0.42 0.00 0.00 -0.04 19 1 -0.32 0.13 0.06 0.24 -0.25 -0.19 0.03 -0.02 -0.02 20 1 0.46 -0.25 0.01 -0.36 -0.03 0.16 -0.05 -0.01 0.02 43 44 45 A A A Frequencies -- 1638.9264 1661.3462 3044.9283 Red. masses -- 5.5388 5.5175 1.0355 Frc consts -- 8.7656 8.9724 5.6566 IR Inten -- 0.3584 6.6855 28.4519 Dip. str. -- 0.8724 16.0539 37.2771 Rot. str. -- 0.1887 0.4471 1.8682 E-M angle -- 85.9340 82.1993 85.3775 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.19 0.00 0.27 -0.04 0.04 0.00 0.00 0.00 2 6 -0.04 0.35 0.02 -0.13 -0.01 -0.02 0.00 0.00 0.00 3 6 -0.05 -0.21 -0.03 0.25 0.10 0.05 0.00 0.00 0.00 4 6 -0.12 0.18 -0.01 -0.30 0.05 -0.05 0.00 0.00 0.00 5 6 0.04 -0.31 -0.02 0.22 0.02 0.04 0.00 0.00 0.00 6 6 0.08 0.20 0.03 -0.28 -0.12 -0.06 0.00 0.00 0.00 7 6 -0.03 0.04 0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 8 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 11 1 -0.22 -0.08 -0.05 -0.25 0.20 -0.03 0.00 0.00 0.00 12 1 0.07 -0.47 -0.03 -0.14 -0.02 -0.03 0.00 0.00 0.00 13 1 0.25 -0.01 0.04 -0.19 -0.25 -0.06 0.00 0.00 0.00 14 1 0.30 0.01 0.05 0.36 -0.23 0.04 0.00 0.00 0.00 15 1 -0.28 -0.06 -0.05 0.27 0.32 0.06 0.00 0.00 0.00 16 1 0.23 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.01 17 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.02 0.03 18 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.42 -0.45 -0.06 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.33 -0.48 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.12 0.30 0.41 46 47 48 A A A Frequencies -- 3104.9106 3111.8965 3115.2923 Red. masses -- 1.0899 1.0878 1.1022 Frc consts -- 6.1908 6.2068 6.3022 IR Inten -- 5.3636 42.0939 27.0452 Dip. str. -- 6.8915 53.9637 34.6336 Rot. str. -- 1.9846 -12.6686 9.0278 E-M angle -- 84.5746 113.5781 86.2457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 -0.02 -0.02 -0.07 -0.04 0.00 0.00 0.00 8 6 0.03 0.04 0.06 -0.01 -0.02 -0.02 0.00 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.04 0.08 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.31 0.17 0.24 0.78 0.44 -0.01 -0.05 -0.03 17 1 -0.30 -0.51 -0.65 0.10 0.18 0.23 -0.04 -0.07 -0.08 18 1 -0.08 0.08 0.01 0.09 -0.09 -0.01 0.50 -0.50 -0.08 19 1 0.01 -0.02 0.03 0.00 0.01 -0.01 -0.01 -0.38 0.57 20 1 0.06 0.15 0.20 -0.04 -0.09 -0.13 -0.03 -0.03 -0.07 49 50 51 A A A Frequencies -- 3133.3996 3174.3602 3182.6507 Red. masses -- 1.1022 1.0869 1.0873 Frc consts -- 6.3759 6.4532 6.4889 IR Inten -- 45.8153 10.2306 0.8113 Dip. str. -- 58.3313 12.8573 1.0169 Rot. str. -- -5.7488 0.1573 0.2995 E-M angle -- 91.5939 89.1627 76.9862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.05 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.01 0.01 3 6 0.00 0.00 0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.03 -0.06 -0.01 0.01 0.03 0.01 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 -0.01 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.07 0.16 0.02 0.26 0.62 0.09 12 1 0.00 0.00 0.00 -0.24 -0.03 -0.04 -0.53 -0.07 -0.10 13 1 0.00 0.00 0.00 0.28 -0.38 0.02 0.07 -0.09 0.00 14 1 0.00 0.00 0.00 0.30 0.75 0.12 -0.15 -0.36 -0.06 15 1 0.00 0.00 0.00 0.03 -0.05 0.00 0.15 -0.20 0.01 16 1 -0.02 -0.07 -0.04 0.01 0.02 0.01 0.00 -0.01 -0.01 17 1 -0.11 -0.18 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.19 -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.25 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 -0.46 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3192.3165 3202.9967 3209.8306 Red. masses -- 1.0916 1.0941 1.0973 Frc consts -- 6.5542 6.6131 6.6608 IR Inten -- 31.5200 34.9983 16.2728 Dip. str. -- 39.3901 43.5911 20.2250 Rot. str. -- 0.2395 0.6210 -1.6222 E-M angle -- 89.7774 89.1300 95.2974 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 2 6 0.03 0.00 0.01 -0.04 -0.01 -0.01 -0.04 0.00 -0.01 3 6 -0.03 0.04 0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 4 6 0.01 0.03 0.00 0.01 0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 -0.03 0.04 0.00 0.04 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 -0.46 -0.07 -0.02 -0.03 -0.01 0.19 0.46 0.07 12 1 -0.39 -0.04 -0.07 0.49 0.06 0.09 0.46 0.05 0.08 13 1 0.36 -0.48 0.02 0.32 -0.43 0.02 0.19 -0.26 0.01 14 1 -0.13 -0.31 -0.05 -0.07 -0.18 -0.03 -0.04 -0.10 -0.02 15 1 -0.19 0.26 -0.02 0.39 -0.51 0.04 -0.39 0.51 -0.04 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 Molecular mass: 134.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 488.080922388.776702661.40719 X 0.99990 0.01064 -0.00885 Y -0.01035 0.99942 0.03234 Z 0.00919 -0.03225 0.99944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17746 0.03626 0.03254 Rotational constants (GHZ): 3.69763 0.75551 0.67812 Zero-point vibrational energy 438258.4 (Joules/Mol) 104.74626 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.03 150.15 233.54 287.03 396.50 (Kelvin) 461.68 538.26 601.94 659.04 787.00 899.55 908.91 1027.38 1097.36 1134.58 1196.21 1245.51 1265.68 1342.96 1405.16 1413.42 1444.99 1458.50 1499.70 1518.37 1555.51 1597.31 1682.37 1690.74 1715.03 1740.29 1775.35 1850.05 1918.69 1961.48 1994.23 2043.20 2111.98 2141.20 2156.46 2177.39 2216.56 2358.05 2390.30 4380.97 4467.27 4477.32 4482.21 4508.26 4567.19 4579.12 4593.03 4608.39 4618.22 Zero-point correction= 0.166924 (Hartree/Particle) Thermal correction to Energy= 0.175628 Thermal correction to Enthalpy= 0.176572 Thermal correction to Gibbs Free Energy= 0.132901 Sum of electronic and zero-point Energies= -424.034108 Sum of electronic and thermal Energies= -424.025405 Sum of electronic and thermal Enthalpies= -424.024460 Sum of electronic and thermal Free Energies= -424.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.208 33.547 91.914 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 29.519 Vibrational 108.431 27.585 21.803 Vibration 1 0.597 1.973 4.396 Vibration 2 0.605 1.946 3.371 Vibration 3 0.622 1.889 2.523 Vibration 4 0.638 1.841 2.138 Vibration 5 0.677 1.719 1.561 Vibration 6 0.706 1.634 1.306 Vibration 7 0.745 1.525 1.063 Vibration 8 0.781 1.430 0.898 Vibration 9 0.816 1.343 0.772 Vibration 10 0.902 1.146 0.550 Q Log10(Q) Ln(Q) Total Bot 0.741445D-61 -61.129921 -140.756845 Total V=0 0.446200D+16 15.649529 36.034373 Vib (Bot) 0.192697D-74 -74.715125 -172.037932 Vib (Bot) 1 0.333629D+01 0.523264 1.204859 Vib (Bot) 2 0.196479D+01 0.293316 0.675386 Vib (Bot) 3 0.124461D+01 0.095034 0.218824 Vib (Bot) 4 0.999685D+00 -0.000137 -0.000315 Vib (Bot) 5 0.699278D+00 -0.155350 -0.357706 Vib (Bot) 6 0.585519D+00 -0.232459 -0.535257 Vib (Bot) 7 0.485278D+00 -0.314010 -0.723034 Vib (Bot) 8 0.420220D+00 -0.376524 -0.866978 Vib (Bot) 9 0.371922D+00 -0.429548 -0.989071 Vib (Bot) 10 0.287729D+00 -0.541017 -1.245737 Vib (V=0) 0.115965D+03 2.064326 4.753285 Vib (V=0) 1 0.387355D+01 0.588109 1.354171 Vib (V=0) 2 0.252741D+01 0.402676 0.927196 Vib (V=0) 3 0.184129D+01 0.265122 0.610467 Vib (V=0) 4 0.161775D+01 0.208912 0.481038 Vib (V=0) 5 0.135965D+01 0.133426 0.307224 Vib (V=0) 6 0.126996D+01 0.103789 0.238982 Vib (V=0) 7 0.119677D+01 0.078012 0.179630 Vib (V=0) 8 0.115313D+01 0.061880 0.142484 Vib (V=0) 9 0.112316D+01 0.050441 0.116144 Vib (V=0) 10 0.107688D+01 0.032166 0.074066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610194D+08 7.785468 17.926703 Rotational 0.630574D+06 5.799736 13.354385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006647 -0.000008843 0.000000523 2 6 -0.000008131 0.000009207 0.000007395 3 6 0.000010858 0.000002273 -0.000003206 4 6 -0.000013654 -0.000007311 0.000001230 5 6 -0.000013631 -0.000002453 0.000001003 6 6 0.000020048 0.000000855 -0.000003908 7 6 0.000026266 0.000071538 0.000019477 8 6 0.000016099 -0.000029701 0.000022925 9 8 -0.000016932 -0.000018890 -0.000026265 10 6 -0.000015954 0.000002631 -0.000010723 11 1 0.000002831 0.000003747 0.000003674 12 1 -0.000000129 0.000000408 0.000001579 13 1 -0.000003839 0.000000746 0.000000800 14 1 -0.000001404 -0.000001143 0.000000456 15 1 -0.000002238 -0.000000651 0.000004654 16 1 -0.000005224 -0.000016638 -0.000006523 17 1 -0.000001037 0.000002097 -0.000006203 18 1 0.000005122 -0.000003849 -0.000000704 19 1 0.000007108 -0.000002659 -0.000003272 20 1 0.000000489 -0.000001363 -0.000002912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071538 RMS 0.000013828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026235 RMS 0.000005575 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00178 0.00286 0.01656 0.01752 0.01763 Eigenvalues --- 0.02089 0.02304 0.02393 0.02488 0.02669 Eigenvalues --- 0.02808 0.02857 0.02909 0.03624 0.04502 Eigenvalues --- 0.04508 0.08714 0.10167 0.10553 0.11061 Eigenvalues --- 0.11589 0.12016 0.12370 0.12557 0.12854 Eigenvalues --- 0.13239 0.14286 0.15594 0.18931 0.19215 Eigenvalues --- 0.19415 0.19656 0.21480 0.23867 0.26362 Eigenvalues --- 0.29083 0.29809 0.31837 0.33732 0.33817 Eigenvalues --- 0.34026 0.34459 0.34767 0.34979 0.35631 Eigenvalues --- 0.35924 0.35998 0.36139 0.36658 0.41730 Eigenvalues --- 0.42438 0.47002 0.47091 0.50955 Angle between quadratic step and forces= 66.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016625 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64167 0.00000 0.00000 -0.00002 -0.00002 2.64165 R2 2.63537 0.00001 0.00000 0.00003 0.00003 2.63540 R3 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R4 2.63963 0.00001 0.00000 0.00003 0.00003 2.63965 R5 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R6 2.63782 -0.00001 0.00000 -0.00003 -0.00003 2.63780 R7 2.05238 0.00000 0.00000 0.00000 0.00000 2.05239 R8 2.64653 0.00001 0.00000 0.00002 0.00002 2.64654 R9 2.05438 0.00000 0.00000 0.00000 0.00000 2.05439 R10 2.64788 -0.00001 0.00000 -0.00003 -0.00003 2.64785 R11 2.81730 0.00001 0.00000 0.00008 0.00008 2.81739 R12 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R13 2.79392 -0.00001 0.00000 -0.00003 -0.00003 2.79389 R14 2.72736 -0.00003 0.00000 -0.00022 -0.00022 2.72714 R15 2.06314 0.00000 0.00000 0.00002 0.00002 2.06316 R16 2.72073 0.00002 0.00000 0.00017 0.00017 2.72090 R17 2.84559 -0.00001 0.00000 -0.00005 -0.00005 2.84554 R18 2.06415 0.00000 0.00000 -0.00003 -0.00003 2.06413 R19 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R20 2.06909 0.00000 0.00000 0.00001 0.00001 2.06910 R21 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A1 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A2 2.09476 0.00000 0.00000 0.00003 0.00003 2.09480 A3 2.09021 0.00000 0.00000 -0.00003 -0.00003 2.09017 A4 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08928 A5 2.09710 0.00000 0.00000 0.00003 0.00003 2.09713 A6 2.09677 0.00000 0.00000 -0.00002 -0.00002 2.09675 A7 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A8 2.09659 0.00000 0.00000 -0.00001 -0.00001 2.09658 A9 2.09045 0.00000 0.00000 0.00001 0.00001 2.09046 A10 2.10138 0.00000 0.00000 0.00001 0.00001 2.10139 A11 2.09366 0.00000 0.00000 -0.00001 -0.00001 2.09366 A12 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 A13 2.08167 0.00000 0.00000 -0.00001 -0.00001 2.08165 A14 2.09174 0.00001 0.00000 0.00004 0.00004 2.09178 A15 2.10965 -0.00001 0.00000 -0.00003 -0.00003 2.10962 A16 2.09963 0.00000 0.00000 0.00001 0.00001 2.09965 A17 2.10819 -0.00001 0.00000 -0.00006 -0.00006 2.10813 A18 2.07521 0.00000 0.00000 0.00005 0.00005 2.07526 A19 2.13470 -0.00001 0.00000 -0.00006 -0.00006 2.13464 A20 2.04801 -0.00001 0.00000 -0.00001 -0.00001 2.04800 A21 2.01002 -0.00001 0.00000 -0.00015 -0.00015 2.00987 A22 2.03829 0.00001 0.00000 0.00008 0.00008 2.03836 A23 1.99077 0.00001 0.00000 0.00021 0.00021 1.99098 A24 2.13752 0.00000 0.00000 -0.00006 -0.00006 2.13745 A25 2.02977 0.00000 0.00000 0.00001 0.00001 2.02978 A26 2.03529 0.00001 0.00000 -0.00007 -0.00007 2.03522 A27 1.97971 0.00000 0.00000 -0.00005 -0.00005 1.97966 A28 2.02410 0.00001 0.00000 0.00014 0.00014 2.02424 A29 1.92873 0.00000 0.00000 0.00006 0.00006 1.92879 A30 1.92568 0.00001 0.00000 0.00005 0.00005 1.92573 A31 1.93178 0.00000 0.00000 -0.00004 -0.00004 1.93174 A32 1.88564 0.00000 0.00000 -0.00004 -0.00004 1.88560 A33 1.89240 0.00000 0.00000 0.00000 0.00000 1.89241 A34 1.89850 0.00000 0.00000 -0.00003 -0.00003 1.89847 D1 -0.00532 0.00000 0.00000 0.00006 0.00006 -0.00526 D2 -3.14011 0.00000 0.00000 0.00003 0.00003 -3.14008 D3 3.13146 0.00000 0.00000 0.00004 0.00004 3.13149 D4 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D5 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D6 3.12272 0.00000 0.00000 0.00000 0.00000 3.12272 D7 -3.13710 0.00000 0.00000 0.00003 0.00003 -3.13707 D8 -0.01406 0.00000 0.00000 0.00002 0.00002 -0.01404 D9 0.00169 0.00000 0.00000 -0.00005 -0.00005 0.00163 D10 -3.13378 0.00000 0.00000 -0.00004 -0.00004 -3.13382 D11 3.13648 0.00000 0.00000 -0.00002 -0.00002 3.13646 D12 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00101 D13 0.00760 0.00000 0.00000 -0.00002 -0.00002 0.00758 D14 -3.13433 0.00000 0.00000 -0.00002 -0.00002 -3.13434 D15 -3.14009 0.00000 0.00000 -0.00003 -0.00003 -3.14013 D16 0.00116 0.00000 0.00000 -0.00003 -0.00003 0.00113 D17 -0.01313 0.00000 0.00000 0.00009 0.00009 -0.01304 D18 3.11111 0.00000 0.00000 0.00009 0.00009 3.11121 D19 3.12880 0.00000 0.00000 0.00008 0.00008 3.12888 D20 -0.03014 0.00000 0.00000 0.00009 0.00009 -0.03005 D21 0.00948 0.00000 0.00000 -0.00008 -0.00008 0.00941 D22 -3.11390 0.00000 0.00000 -0.00007 -0.00007 -3.11397 D23 -3.11458 0.00000 0.00000 -0.00008 -0.00008 -3.11466 D24 0.04523 0.00000 0.00000 -0.00008 -0.00008 0.04514 D25 -2.24633 0.00000 0.00000 0.00007 0.00007 -2.24627 D26 2.83262 -0.00001 0.00000 -0.00006 -0.00006 2.83256 D27 0.41362 0.00000 0.00000 -0.00021 -0.00021 0.41342 D28 0.87763 0.00000 0.00000 0.00008 0.00008 0.87770 D29 -0.32660 -0.00001 0.00000 -0.00005 -0.00005 -0.32665 D30 -2.74560 0.00000 0.00000 -0.00020 -0.00020 -2.74580 D31 2.64276 0.00000 0.00000 0.00005 0.00005 2.64281 D32 -0.03307 -0.00001 0.00000 -0.00019 -0.00019 -0.03326 D33 -0.00993 0.00001 0.00000 0.00039 0.00039 -0.00954 D34 -2.68576 0.00000 0.00000 0.00015 0.00015 -2.68561 D35 2.53360 -0.00001 0.00000 0.00032 0.00032 2.53391 D36 -1.66532 0.00000 0.00000 0.00034 0.00034 -1.66498 D37 0.43696 -0.00001 0.00000 0.00030 0.00030 0.43726 D38 1.32969 0.00001 0.00000 0.00052 0.00052 1.33021 D39 -2.86922 0.00001 0.00000 0.00054 0.00054 -2.86868 D40 -0.76694 0.00001 0.00000 0.00050 0.00050 -0.76644 D41 -1.07236 0.00000 0.00000 0.00052 0.00052 -1.07184 D42 1.01191 0.00000 0.00000 0.00054 0.00054 1.01245 D43 3.11419 0.00000 0.00000 0.00051 0.00051 3.11469 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.752318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3946 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0871 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4012 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4909 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0854 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4785 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4433 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4397 -DE/DX = 0.0 ! ! R17 R(8,10) 1.5058 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(10,18) 1.095 -DE/DX = 0.0 ! ! R20 R(10,19) 1.0949 -DE/DX = 0.0 ! ! R21 R(10,20) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2183 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.0212 -DE/DX = 0.0 ! ! A3 A(6,1,11) 119.7599 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7075 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1551 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.1362 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.099 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.126 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.774 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4003 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.9581 -DE/DX = 0.0 ! ! A12 A(5,4,14) 119.6416 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2706 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.8479 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.8739 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3002 -DE/DX = 0.0 ! ! A17 A(1,6,15) 120.7904 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.901 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.3093 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.3421 -DE/DX = 0.0 ! ! A21 A(5,7,16) 115.1655 -DE/DX = 0.0 ! ! A22 A(8,7,16) 116.7853 -DE/DX = 0.0 ! ! A23 A(9,7,16) 114.0629 -DE/DX = 0.0 ! ! A24 A(7,8,10) 122.4706 -DE/DX = 0.0 ! ! A25 A(7,8,17) 116.2972 -DE/DX = 0.0 ! ! A26 A(9,8,10) 116.6137 -DE/DX = 0.0 ! ! A27 A(9,8,17) 113.429 -DE/DX = 0.0 ! ! A28 A(10,8,17) 115.9725 -DE/DX = 0.0 ! ! A29 A(8,10,18) 110.508 -DE/DX = 0.0 ! ! A30 A(8,10,19) 110.3333 -DE/DX = 0.0 ! ! A31 A(8,10,20) 110.6828 -DE/DX = 0.0 ! ! A32 A(18,10,19) 108.0394 -DE/DX = 0.0 ! ! A33 A(18,10,20) 108.4267 -DE/DX = 0.0 ! ! A34 A(19,10,20) 108.7763 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3047 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.9151 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 179.4192 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.1912 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0178 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 178.9189 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) -179.7425 -DE/DX = 0.0 ! ! D8 D(11,1,6,15) -0.8058 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0966 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -179.5526 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 179.7071 -DE/DX = 0.0 ! ! D12 D(12,2,3,13) 0.0579 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4355 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -179.5837 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -179.9141 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 0.0667 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.7522 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 178.2537 -DE/DX = 0.0 ! ! D19 D(14,4,5,6) 179.2669 -DE/DX = 0.0 ! ! D20 D(14,4,5,7) -1.7271 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.5433 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -178.4133 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -178.4521 -DE/DX = 0.0 ! ! D24 D(7,5,6,15) 2.5912 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -128.7055 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) 162.2974 -DE/DX = 0.0 ! ! D27 D(4,5,7,16) 23.6989 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) 50.2843 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) -18.7129 -DE/DX = 0.0 ! ! D30 D(6,5,7,16) -157.3114 -DE/DX = 0.0 ! ! D31 D(5,7,8,10) 151.4192 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) -1.8945 -DE/DX = 0.0 ! ! D33 D(16,7,8,10) -0.5689 -DE/DX = 0.0 ! ! D34 D(16,7,8,17) -153.8827 -DE/DX = 0.0 ! ! D35 D(7,8,10,18) 145.1644 -DE/DX = 0.0 ! ! D36 D(7,8,10,19) -95.4157 -DE/DX = 0.0 ! ! D37 D(7,8,10,20) 25.036 -DE/DX = 0.0 ! ! D38 D(9,8,10,18) 76.1859 -DE/DX = 0.0 ! ! D39 D(9,8,10,19) -164.3943 -DE/DX = 0.0 ! ! D40 D(9,8,10,20) -43.9425 -DE/DX = 0.0 ! ! D41 D(17,8,10,18) -61.4419 -DE/DX = 0.0 ! ! D42 D(17,8,10,19) 57.978 -DE/DX = 0.0 ! ! 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6,0.00000291\\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 23 minutes 6.2 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 15:53:16 2014.