Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385316/Gau-329619.inp" -scrdir="/scratch/webmo-1704971/385316/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 329620. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran) Tem perature=298 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=298000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 1.29333 0.63546 -0.00094 C 2.36761 -0.20123 -0.05509 C 3.61444 0.55022 -0.04486 C 4.78667 -0.12793 -0.08029 N 6.03953 0.38391 -0.13155 C 7.1839 -0.46439 0.15585 H 6.91909 -1.50608 -0.02005 H 8.01879 -0.20474 -0.49903 H 7.51757 -0.36398 1.1965 C 6.24599 1.81827 -0.06292 H 5.58677 2.32574 -0.7689 H 6.04895 2.21521 0.94126 H 7.27733 2.04653 -0.33094 H 4.73435 -1.21164 -0.08832 H 3.55218 1.62766 -0.00286 O 2.24866 -1.41116 -0.10022 C -1.04852 1.09085 0.05856 H -2.04604 0.64508 0.061 H -0.93934 1.69103 0.96397 H -0.97205 1.75444 -0.80498 H -0.09591 -0.60864 -0.90137 H -0.06362 -0.6718 0.85837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.441 estimate D2E/DX2 ! ! R2 R(1,18) 1.5142 estimate D2E/DX2 ! ! R3 R(1,22) 1.0918 estimate D2E/DX2 ! ! R4 R(1,23) 1.0919 estimate D2E/DX2 ! ! R5 R(2,3) 1.3627 estimate D2E/DX2 ! ! R6 R(3,4) 1.4558 estimate D2E/DX2 ! ! R7 R(3,17) 1.2166 estimate D2E/DX2 ! ! R8 R(4,5) 1.3547 estimate D2E/DX2 ! ! R9 R(4,16) 1.0801 estimate D2E/DX2 ! ! R10 R(5,6) 1.3544 estimate D2E/DX2 ! ! R11 R(5,15) 1.085 estimate D2E/DX2 ! ! R12 R(6,7) 1.4532 estimate D2E/DX2 ! ! R13 R(6,11) 1.4508 estimate D2E/DX2 ! ! R14 R(7,8) 1.0891 estimate D2E/DX2 ! ! R15 R(7,9) 1.0924 estimate D2E/DX2 ! ! R16 R(7,10) 1.0974 estimate D2E/DX2 ! ! R17 R(11,12) 1.0911 estimate D2E/DX2 ! ! R18 R(11,13) 1.0976 estimate D2E/DX2 ! ! R19 R(11,14) 1.0898 estimate D2E/DX2 ! ! R20 R(18,19) 1.0926 estimate D2E/DX2 ! ! R21 R(18,20) 1.0917 estimate D2E/DX2 ! ! R22 R(18,21) 1.0917 estimate D2E/DX2 ! ! A1 A(2,1,18) 107.6879 estimate D2E/DX2 ! ! A2 A(2,1,22) 108.9125 estimate D2E/DX2 ! ! A3 A(2,1,23) 108.9135 estimate D2E/DX2 ! ! A4 A(18,1,22) 111.8815 estimate D2E/DX2 ! ! A5 A(18,1,23) 111.8702 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.5123 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.9007 estimate D2E/DX2 ! ! A8 A(2,3,4) 110.9755 estimate D2E/DX2 ! ! A9 A(2,3,17) 122.3441 estimate D2E/DX2 ! ! A10 A(4,3,17) 126.68 estimate D2E/DX2 ! ! A11 A(3,4,5) 118.8495 estimate D2E/DX2 ! ! A12 A(3,4,16) 117.7639 estimate D2E/DX2 ! ! A13 A(5,4,16) 123.3854 estimate D2E/DX2 ! ! A14 A(4,5,6) 127.7532 estimate D2E/DX2 ! ! A15 A(4,5,15) 117.2879 estimate D2E/DX2 ! ! A16 A(6,5,15) 114.9477 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0248 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.2318 estimate D2E/DX2 ! ! A19 A(7,6,11) 117.1116 estimate D2E/DX2 ! ! A20 A(6,7,8) 109.5678 estimate D2E/DX2 ! ! A21 A(6,7,9) 110.1538 estimate D2E/DX2 ! ! A22 A(6,7,10) 111.9354 estimate D2E/DX2 ! ! A23 A(8,7,9) 108.4414 estimate D2E/DX2 ! ! A24 A(8,7,10) 108.3357 estimate D2E/DX2 ! ! A25 A(9,7,10) 108.3212 estimate D2E/DX2 ! ! A26 A(6,11,12) 110.0749 estimate D2E/DX2 ! ! A27 A(6,11,13) 112.0417 estimate D2E/DX2 ! ! A28 A(6,11,14) 109.2768 estimate D2E/DX2 ! ! A29 A(12,11,13) 108.379 estimate D2E/DX2 ! ! A30 A(12,11,14) 108.3746 estimate D2E/DX2 ! ! A31 A(13,11,14) 108.6115 estimate D2E/DX2 ! ! A32 A(1,18,19) 109.7771 estimate D2E/DX2 ! ! A33 A(1,18,20) 111.0308 estimate D2E/DX2 ! ! A34 A(1,18,21) 111.0265 estimate D2E/DX2 ! ! A35 A(19,18,20) 108.2851 estimate D2E/DX2 ! ! A36 A(19,18,21) 108.2829 estimate D2E/DX2 ! ! A37 A(20,18,21) 108.3497 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -179.8011 estimate D2E/DX2 ! ! D2 D(22,1,2,3) -58.283 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 58.6939 estimate D2E/DX2 ! ! D4 D(2,1,18,19) -179.9934 estimate D2E/DX2 ! ! D5 D(2,1,18,20) -60.2938 estimate D2E/DX2 ! ! D6 D(2,1,18,21) 60.3124 estimate D2E/DX2 ! ! D7 D(22,1,18,19) 60.3567 estimate D2E/DX2 ! ! D8 D(22,1,18,20) -179.9437 estimate D2E/DX2 ! ! D9 D(22,1,18,21) -59.3375 estimate D2E/DX2 ! ! D10 D(23,1,18,19) -60.3489 estimate D2E/DX2 ! ! D11 D(23,1,18,20) 59.3506 estimate D2E/DX2 ! ! D12 D(23,1,18,21) 179.9569 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.7594 estimate D2E/DX2 ! ! D14 D(1,2,3,17) 0.0102 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 179.3396 estimate D2E/DX2 ! ! D16 D(2,3,4,16) -0.2872 estimate D2E/DX2 ! ! D17 D(17,3,4,5) -0.4176 estimate D2E/DX2 ! ! D18 D(17,3,4,16) 179.9555 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 177.1309 estimate D2E/DX2 ! ! D20 D(3,4,5,15) -1.5814 estimate D2E/DX2 ! ! D21 D(16,4,5,6) -3.2646 estimate D2E/DX2 ! ! D22 D(16,4,5,15) 178.0231 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 165.2782 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 4.1924 estimate D2E/DX2 ! ! D25 D(15,5,6,7) -15.984 estimate D2E/DX2 ! ! D26 D(15,5,6,11) -177.0697 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 23.5515 estimate D2E/DX2 ! ! D28 D(5,6,7,9) 142.7657 estimate D2E/DX2 ! ! D29 D(5,6,7,10) -96.6517 estimate D2E/DX2 ! ! D30 D(11,6,7,8) -174.7875 estimate D2E/DX2 ! ! D31 D(11,6,7,9) -55.5733 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 65.0093 estimate D2E/DX2 ! ! D33 D(5,6,11,12) -49.0866 estimate D2E/DX2 ! ! D34 D(5,6,11,13) 71.5858 estimate D2E/DX2 ! ! D35 D(5,6,11,14) -167.9921 estimate D2E/DX2 ! ! D36 D(7,6,11,12) 149.2924 estimate D2E/DX2 ! ! D37 D(7,6,11,13) -90.0353 estimate D2E/DX2 ! ! D38 D(7,6,11,14) 30.3868 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 107 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 1.293326 0.635456 -0.000944 3 6 0 2.367612 -0.201230 -0.055090 4 6 0 3.614440 0.550221 -0.044856 5 6 0 4.786665 -0.127926 -0.080286 6 7 0 6.039534 0.383913 -0.131549 7 6 0 7.183897 -0.464387 0.155852 8 1 0 6.919094 -1.506082 -0.020052 9 1 0 8.018794 -0.204737 -0.499031 10 1 0 7.517570 -0.363980 1.196498 11 6 0 6.245990 1.818269 -0.062918 12 1 0 5.586770 2.325739 -0.768902 13 1 0 6.048952 2.215210 0.941264 14 1 0 7.277326 2.046529 -0.330940 15 1 0 4.734352 -1.211639 -0.088323 16 1 0 3.552180 1.627658 -0.002862 17 8 0 2.248660 -1.411162 -0.100217 18 6 0 -1.048522 1.090851 0.058559 19 1 0 -2.046037 0.645075 0.061001 20 1 0 -0.939342 1.691031 0.963966 21 1 0 -0.972054 1.754444 -0.804977 22 1 0 -0.095913 -0.608637 -0.901374 23 1 0 -0.063624 -0.671803 0.858372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441006 0.000000 3 C 2.376787 1.362742 0.000000 4 C 3.656355 2.323094 1.455803 0.000000 5 C 4.789047 3.576656 2.420295 1.354714 0.000000 6 N 6.053153 4.754663 3.719039 2.432335 1.354359 7 C 7.200578 5.994420 4.828079 3.716280 2.432219 8 H 7.081140 6.019619 4.734961 3.892266 2.539724 9 H 8.036915 6.796023 5.668594 4.491611 3.260047 10 H 7.620889 6.416693 5.302361 4.196564 3.023862 11 C 6.505571 5.092324 4.372671 2.921186 2.432613 12 H 6.100186 4.677657 4.154284 2.750780 2.671111 13 H 6.510219 5.098956 4.514883 3.109899 2.850828 14 H 7.566854 6.156970 5.406830 3.967054 3.315792 15 H 4.887736 3.906412 2.573614 2.088119 1.085005 16 H 3.907334 2.467162 2.179624 1.080051 2.147562 17 O 2.656670 2.260788 1.216602 2.390699 2.844040 18 C 1.514194 2.386457 3.654088 4.695337 5.962726 19 H 2.146185 3.339951 4.495554 5.662261 6.877740 20 H 2.161291 2.651433 3.943992 4.801677 6.098051 21 H 2.161238 2.651518 3.942126 4.802485 6.101749 22 H 1.091839 2.070876 2.636500 3.980364 4.974418 23 H 1.091865 2.070909 2.639462 3.979613 4.970129 6 7 8 9 10 6 N 0.000000 7 C 1.453196 0.000000 8 H 2.087615 1.089124 0.000000 9 H 2.097385 1.092402 1.769819 0.000000 10 H 2.123121 1.097435 1.772728 1.775219 0.000000 11 C 1.450762 2.477508 3.392081 2.724992 2.822278 12 H 2.093299 3.345263 4.125375 3.520068 3.850373 13 H 2.122420 3.014169 3.940722 3.436695 2.978960 14 H 2.082349 2.559374 3.584135 2.376179 2.863798 15 H 2.061833 2.572601 2.205551 3.459782 3.180502 16 H 2.783953 4.194188 4.599645 4.853297 4.596673 17 O 4.194520 5.031751 4.672086 5.908381 5.526253 18 C 7.125759 8.378601 8.380522 9.176365 8.762954 19 H 8.092079 9.296859 9.219958 10.116157 9.683498 20 H 7.184248 8.443097 8.540775 9.272675 8.706119 21 H 7.175948 8.506817 8.574226 9.206918 8.975931 22 H 6.262707 7.357593 7.126883 8.134709 7.901016 23 H 6.272401 7.284443 7.087030 8.208908 7.594971 11 12 13 14 15 11 C 0.000000 12 H 1.091105 0.000000 13 H 1.097619 1.774964 0.000000 14 H 1.089767 1.768544 1.776474 0.000000 15 H 3.386154 3.701736 3.812023 4.140198 0.000000 16 H 2.701213 2.283351 2.733215 3.762951 3.076758 17 O 5.138994 5.055151 5.355135 6.107073 2.493715 18 C 7.331698 6.799760 7.239992 8.389563 6.226128 19 H 8.375527 7.859587 8.292710 9.436249 7.031597 20 H 7.259454 6.782022 7.007962 8.325671 6.459381 21 H 7.256369 6.583757 7.249565 8.268149 6.471036 22 H 6.841974 6.396952 7.009193 7.857478 4.935192 23 H 6.845470 6.600018 6.760570 7.917913 4.920186 16 17 18 19 20 16 H 0.000000 17 O 3.308031 0.000000 18 C 4.632320 4.142063 0.000000 19 H 5.684152 4.764297 1.092593 0.000000 20 H 4.594839 4.573778 1.091741 1.770351 0.000000 21 H 4.596537 4.570640 1.091741 1.770327 1.770381 22 H 4.372290 2.604404 2.171910 2.510168 3.078853 23 H 4.370730 2.610020 2.171791 2.509966 2.522106 21 22 23 21 H 0.000000 22 H 2.522116 0.000000 23 H 3.078742 1.761175 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269887 -0.259171 0.016640 2 8 0 -1.976561 0.376285 0.015696 3 6 0 -0.902275 -0.460401 -0.038450 4 6 0 0.344553 0.291050 -0.028216 5 6 0 1.516778 -0.387097 -0.063646 6 7 0 2.769647 0.124742 -0.114909 7 6 0 3.914010 -0.723558 0.172492 8 1 0 3.649207 -1.765253 -0.003412 9 1 0 4.748907 -0.463908 -0.482391 10 1 0 4.247683 -0.623151 1.213138 11 6 0 2.976103 1.559098 -0.046278 12 1 0 2.316883 2.066568 -0.752262 13 1 0 2.779065 1.956039 0.957904 14 1 0 4.007439 1.787358 -0.314300 15 1 0 1.464465 -1.470810 -0.071683 16 1 0 0.282293 1.368487 0.013778 17 8 0 -1.021227 -1.670333 -0.083577 18 6 0 -4.318409 0.831680 0.075199 19 1 0 -5.315924 0.385904 0.077641 20 1 0 -4.209229 1.431860 0.980606 21 1 0 -4.241941 1.495273 -0.788337 22 1 0 -3.365800 -0.867808 -0.884734 23 1 0 -3.333511 -0.930974 0.875012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9031563 0.4822786 0.4346325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9617929470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9871788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1656 375. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1230 578. Error on total polarization charges = 0.01399 SCF Done: E(RB3LYP) = -479.933936694 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15753 -19.09722 -14.35712 -10.29022 -10.22170 Alpha occ. eigenvalues -- -10.22115 -10.20701 -10.20509 -10.16311 -10.15916 Alpha occ. eigenvalues -- -1.09497 -1.00906 -0.96997 -0.79389 -0.76606 Alpha occ. eigenvalues -- -0.73685 -0.69701 -0.63974 -0.58405 -0.55408 Alpha occ. eigenvalues -- -0.53115 -0.49673 -0.48934 -0.47871 -0.47602 Alpha occ. eigenvalues -- -0.45651 -0.42084 -0.41427 -0.41274 -0.40255 Alpha occ. eigenvalues -- -0.39555 -0.38993 -0.38393 -0.36353 -0.35174 Alpha occ. eigenvalues -- -0.32575 -0.30081 -0.27738 -0.21799 Alpha virt. eigenvalues -- -0.02896 0.00157 0.01287 0.02209 0.03094 Alpha virt. eigenvalues -- 0.03781 0.03882 0.04587 0.05001 0.05125 Alpha virt. eigenvalues -- 0.05908 0.06144 0.07217 0.07637 0.07953 Alpha virt. eigenvalues -- 0.08791 0.09005 0.09871 0.10681 0.11022 Alpha virt. eigenvalues -- 0.11665 0.12008 0.12632 0.13473 0.13701 Alpha virt. eigenvalues -- 0.15546 0.15787 0.16510 0.17235 0.17924 Alpha virt. eigenvalues -- 0.18384 0.18652 0.19506 0.20336 0.20764 Alpha virt. eigenvalues -- 0.21328 0.21508 0.21605 0.22098 0.22859 Alpha virt. eigenvalues -- 0.23443 0.23872 0.24175 0.24784 0.25151 Alpha virt. eigenvalues -- 0.25970 0.26526 0.27937 0.28518 0.28889 Alpha virt. eigenvalues -- 0.29082 0.29556 0.30027 0.30705 0.30929 Alpha virt. eigenvalues -- 0.32984 0.34318 0.35481 0.36092 0.38250 Alpha virt. eigenvalues -- 0.38866 0.40224 0.40982 0.41514 0.42969 Alpha virt. eigenvalues -- 0.44541 0.46044 0.47336 0.48592 0.49258 Alpha virt. eigenvalues -- 0.49705 0.50424 0.52224 0.53218 0.54507 Alpha virt. eigenvalues -- 0.55601 0.56020 0.56948 0.58034 0.58345 Alpha virt. eigenvalues -- 0.59143 0.59970 0.60351 0.61644 0.61988 Alpha virt. eigenvalues -- 0.62965 0.64109 0.64413 0.65692 0.65939 Alpha virt. eigenvalues -- 0.67669 0.67932 0.69646 0.70143 0.70821 Alpha virt. eigenvalues -- 0.71375 0.73361 0.73701 0.74750 0.75453 Alpha virt. eigenvalues -- 0.77098 0.78448 0.79263 0.81409 0.83116 Alpha virt. eigenvalues -- 0.84359 0.85795 0.86837 0.87980 0.90732 Alpha virt. eigenvalues -- 0.91280 0.93003 0.93393 0.95110 0.95775 Alpha virt. eigenvalues -- 0.97952 1.00111 1.01014 1.03824 1.05662 Alpha virt. eigenvalues -- 1.07034 1.08702 1.10410 1.10614 1.11936 Alpha virt. eigenvalues -- 1.12966 1.13834 1.15804 1.16373 1.17055 Alpha virt. eigenvalues -- 1.18842 1.20137 1.20858 1.21763 1.22795 Alpha virt. eigenvalues -- 1.24342 1.26038 1.27306 1.29014 1.32166 Alpha virt. eigenvalues -- 1.32389 1.33785 1.38545 1.41344 1.43634 Alpha virt. eigenvalues -- 1.45588 1.45827 1.46859 1.48353 1.48863 Alpha virt. eigenvalues -- 1.53184 1.55706 1.55952 1.56538 1.59731 Alpha virt. eigenvalues -- 1.61039 1.64996 1.71876 1.72440 1.73324 Alpha virt. eigenvalues -- 1.74566 1.75887 1.77162 1.77933 1.80022 Alpha virt. eigenvalues -- 1.81875 1.83235 1.85473 1.86349 1.88005 Alpha virt. eigenvalues -- 1.91389 1.91807 1.93491 1.95680 2.02481 Alpha virt. eigenvalues -- 2.03961 2.06020 2.13163 2.14176 2.17096 Alpha virt. eigenvalues -- 2.17738 2.19361 2.19641 2.22433 2.22850 Alpha virt. eigenvalues -- 2.23471 2.25231 2.28762 2.30599 2.32239 Alpha virt. eigenvalues -- 2.33563 2.34000 2.36546 2.38413 2.39372 Alpha virt. eigenvalues -- 2.39703 2.41438 2.46343 2.47486 2.49588 Alpha virt. eigenvalues -- 2.50477 2.51990 2.57034 2.65572 2.66969 Alpha virt. eigenvalues -- 2.67353 2.68785 2.69267 2.69729 2.72909 Alpha virt. eigenvalues -- 2.74510 2.77257 2.77436 2.79335 2.81451 Alpha virt. eigenvalues -- 2.83978 2.86752 2.88228 2.89905 2.92668 Alpha virt. eigenvalues -- 2.97239 2.99921 3.11699 3.12822 3.16586 Alpha virt. eigenvalues -- 3.17597 3.19207 3.20895 3.21458 3.23262 Alpha virt. eigenvalues -- 3.24642 3.28527 3.30876 3.31897 3.32760 Alpha virt. eigenvalues -- 3.35035 3.36737 3.38849 3.39819 3.41337 Alpha virt. eigenvalues -- 3.41421 3.43836 3.44634 3.47876 3.49178 Alpha virt. eigenvalues -- 3.51359 3.53220 3.55434 3.56715 3.59281 Alpha virt. eigenvalues -- 3.61646 3.61982 3.63826 3.66755 3.68614 Alpha virt. eigenvalues -- 3.72701 3.73894 3.75138 3.77977 3.81903 Alpha virt. eigenvalues -- 3.89961 3.96165 3.96661 4.02013 4.07248 Alpha virt. eigenvalues -- 4.10680 4.17702 4.20866 4.21801 4.23351 Alpha virt. eigenvalues -- 4.23666 4.25100 4.26511 4.46759 4.50789 Alpha virt. eigenvalues -- 4.80164 5.01372 5.01672 5.07783 5.10264 Alpha virt. eigenvalues -- 5.16968 5.19854 5.31147 5.38933 5.46719 Alpha virt. eigenvalues -- 5.57196 5.73938 5.84330 6.11505 6.78522 Alpha virt. eigenvalues -- 6.91392 6.95587 7.01400 7.06627 7.12775 Alpha virt. eigenvalues -- 7.24067 7.28365 7.46898 7.52551 23.87556 Alpha virt. eigenvalues -- 23.93323 24.01331 24.02852 24.07905 24.08452 Alpha virt. eigenvalues -- 24.20631 35.57839 50.02094 50.04865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210876 0.110915 0.026823 -0.280385 -0.041461 0.000225 2 O 0.110915 8.435172 0.163017 -0.092781 0.037158 -0.000804 3 C 0.026823 0.163017 6.310123 -1.167973 -0.027695 -0.023587 4 C -0.280385 -0.092781 -1.167973 7.114989 0.143995 -0.129461 5 C -0.041461 0.037158 -0.027695 0.143995 5.459960 0.354234 6 N 0.000225 -0.000804 -0.023587 -0.129461 0.354234 6.436503 7 C 0.000282 0.000680 0.021626 -0.042869 -0.112935 0.325003 8 H -0.000027 0.000005 -0.000926 0.012194 0.010927 -0.054211 9 H -0.000013 -0.000002 -0.001178 -0.005912 -0.001348 -0.048976 10 H 0.000002 -0.000009 -0.002210 0.014384 -0.026485 -0.029683 11 C -0.004793 -0.000922 -0.098845 0.102090 -0.122055 0.334379 12 H 0.000116 -0.000158 0.002578 0.010402 -0.013978 -0.045706 13 H -0.000012 -0.000056 -0.000960 0.025971 -0.021827 -0.036370 14 H 0.000009 0.000021 0.002792 -0.004442 0.008659 -0.038271 15 H 0.001111 0.000266 -0.017910 0.019905 0.396317 -0.070164 16 H 0.008227 0.011263 0.012300 0.400206 -0.078371 -0.006404 17 O -0.074866 -0.074693 0.397459 -0.005702 -0.031039 0.003022 18 C 0.102465 -0.050281 0.076778 -0.025634 0.009680 -0.000179 19 H -0.052784 0.010697 0.003951 0.002496 0.000010 0.000000 20 H -0.031254 -0.000464 -0.005350 -0.000117 -0.000858 -0.000000 21 H -0.031135 -0.000479 -0.005157 0.000972 -0.000761 -0.000002 22 H 0.436438 -0.038670 -0.019816 0.012113 -0.003176 -0.000017 23 H 0.432986 -0.038256 -0.019378 0.014806 -0.004438 -0.000027 7 8 9 10 11 12 1 C 0.000282 -0.000027 -0.000013 0.000002 -0.004793 0.000116 2 O 0.000680 0.000005 -0.000002 -0.000009 -0.000922 -0.000158 3 C 0.021626 -0.000926 -0.001178 -0.002210 -0.098845 0.002578 4 C -0.042869 0.012194 -0.005912 0.014384 0.102090 0.010402 5 C -0.112935 0.010927 -0.001348 -0.026485 -0.122055 -0.013978 6 N 0.325003 -0.054211 -0.048976 -0.029683 0.334379 -0.045706 7 C 4.954901 0.399703 0.433076 0.408648 -0.063189 0.005190 8 H 0.399703 0.541408 -0.019077 -0.030192 0.001766 -0.000283 9 H 0.433076 -0.019077 0.556702 -0.046940 -0.007024 0.001234 10 H 0.408648 -0.030192 -0.046940 0.566573 0.006211 -0.001103 11 C -0.063189 0.001766 -0.007024 0.006211 4.946547 0.412808 12 H 0.005190 -0.000283 0.001234 -0.001103 0.412808 0.553005 13 H -0.009298 -0.000597 -0.001930 0.006462 0.420425 -0.042031 14 H 0.008029 0.000668 0.005064 -0.002897 0.394425 -0.018776 15 H -0.011361 0.006961 0.000358 0.000003 0.005113 -0.000002 16 H 0.000204 0.000050 0.000018 0.000026 -0.007300 -0.000967 17 O 0.001654 -0.000154 -0.000003 -0.000017 -0.002566 -0.000029 18 C -0.000092 -0.000004 0.000000 0.000000 0.000549 0.000023 19 H -0.000000 0.000000 0.000000 0.000000 0.000004 -0.000000 20 H -0.000001 0.000000 0.000000 -0.000000 -0.000004 0.000000 21 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000009 0.000000 0.000000 -0.000000 0.000018 0.000001 23 H -0.000042 -0.000000 -0.000000 0.000000 0.000052 -0.000001 13 14 15 16 17 18 1 C -0.000012 0.000009 0.001111 0.008227 -0.074866 0.102465 2 O -0.000056 0.000021 0.000266 0.011263 -0.074693 -0.050281 3 C -0.000960 0.002792 -0.017910 0.012300 0.397459 0.076778 4 C 0.025971 -0.004442 0.019905 0.400206 -0.005702 -0.025634 5 C -0.021827 0.008659 0.396317 -0.078371 -0.031039 0.009680 6 N -0.036370 -0.038271 -0.070164 -0.006404 0.003022 -0.000179 7 C -0.009298 0.008029 -0.011361 0.000204 0.001654 -0.000092 8 H -0.000597 0.000668 0.006961 0.000050 -0.000154 -0.000004 9 H -0.001930 0.005064 0.000358 0.000018 -0.000003 0.000000 10 H 0.006462 -0.002897 0.000003 0.000026 -0.000017 0.000000 11 C 0.420425 0.394425 0.005113 -0.007300 -0.002566 0.000549 12 H -0.042031 -0.018776 -0.000002 -0.000967 -0.000029 0.000023 13 H 0.552440 -0.030948 -0.000338 -0.000474 -0.000037 0.000035 14 H -0.030948 0.540128 -0.000137 0.000152 0.000009 -0.000004 15 H -0.000338 -0.000137 0.531436 0.006548 0.010048 -0.000149 16 H -0.000474 0.000152 0.006548 0.562106 0.003802 -0.001820 17 O -0.000037 0.000009 0.010048 0.003802 8.347729 0.003518 18 C 0.000035 -0.000004 -0.000149 -0.001820 0.003518 5.222582 19 H -0.000000 -0.000000 -0.000000 -0.000001 0.000483 0.415248 20 H -0.000000 0.000000 0.000000 0.000005 -0.000159 0.416114 21 H 0.000000 -0.000000 0.000000 0.000005 -0.000163 0.414531 22 H -0.000000 0.000000 0.000022 0.000042 0.000308 -0.035990 23 H 0.000001 -0.000000 0.000009 0.000044 0.000056 -0.034664 19 20 21 22 23 1 C -0.052784 -0.031254 -0.031135 0.436438 0.432986 2 O 0.010697 -0.000464 -0.000479 -0.038670 -0.038256 3 C 0.003951 -0.005350 -0.005157 -0.019816 -0.019378 4 C 0.002496 -0.000117 0.000972 0.012113 0.014806 5 C 0.000010 -0.000858 -0.000761 -0.003176 -0.004438 6 N 0.000000 -0.000000 -0.000002 -0.000017 -0.000027 7 C -0.000000 -0.000001 -0.000001 -0.000009 -0.000042 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C 0.000004 -0.000004 -0.000000 0.000018 0.000052 12 H -0.000000 0.000000 -0.000000 0.000001 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000022 0.000009 16 H -0.000001 0.000005 0.000005 0.000042 0.000044 17 O 0.000483 -0.000159 -0.000163 0.000308 0.000056 18 C 0.415248 0.416114 0.414531 -0.035990 -0.034664 19 H 0.546367 -0.026516 -0.026520 -0.003291 -0.003326 20 H -0.026516 0.558193 -0.033322 0.007038 -0.007875 21 H -0.026520 -0.033322 0.558300 -0.007828 0.007022 22 H -0.003291 0.007038 -0.007828 0.573143 -0.045934 23 H -0.003326 -0.007875 0.007022 -0.045934 0.573529 Mulliken charges: 1 1 C 0.186253 2 O -0.471620 3 C 0.373539 4 C -0.119249 5 C 0.065488 6 N 0.030495 7 C -0.319199 8 H 0.131788 9 H 0.135951 10 H 0.137225 11 C -0.317688 12 H 0.137675 13 H 0.139547 14 H 0.135521 15 H 0.121964 16 H 0.090340 17 O -0.578659 18 C -0.512707 19 H 0.133181 20 H 0.124570 21 H 0.124540 22 H 0.125607 23 H 0.125438 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.437297 2 O -0.471620 3 C 0.373539 4 C -0.028909 5 C 0.187452 6 N 0.030495 7 C 0.085765 11 C 0.095055 17 O -0.578659 18 C -0.130415 Electronic spatial extent (au): = 2573.1171 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1612 Y= 2.4854 Z= 0.3565 Tot= 4.8601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0407 YY= -65.1201 ZZ= -62.9415 XY= -1.0407 XZ= 0.5187 YZ= -0.5976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.3267 YY= -9.7527 ZZ= -7.5740 XY= -1.0407 XZ= 0.5187 YZ= -0.5976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.5550 YYY= 12.2632 ZZZ= 0.9335 XYY= 18.0323 XXY= -1.4388 XXZ= 1.5569 XZZ= -3.5448 YZZ= -0.5437 YYZ= -0.1192 XYZ= -0.3741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2550.7381 YYYY= -423.9731 ZZZZ= -97.5743 XXXY= 21.1815 XXXZ= -3.5054 YYYX= -8.5749 YYYZ= -1.8835 ZZZX= 3.7073 ZZZY= 0.4875 XXYY= -541.1820 XXZZ= -505.7131 YYZZ= -83.2149 XXYZ= -4.6453 YYXZ= -2.4966 ZZXY= 2.2432 N-N= 5.249617929470D+02 E-N=-2.170226851349D+03 KE= 4.779616048715D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002375430 -0.000472693 0.000045566 2 8 0.001216210 -0.001812760 -0.000068036 3 6 0.006057922 0.011984223 0.000316719 4 6 -0.007399731 0.000493554 -0.000114783 5 6 0.010123267 -0.000209507 -0.000706729 6 7 -0.007348813 -0.002686601 0.001600984 7 6 0.002391784 -0.002237638 -0.000096282 8 1 0.000004184 0.000089016 0.000047376 9 1 -0.000611064 0.000191215 0.000240962 10 1 -0.000692510 0.000551629 -0.000743847 11 6 0.000222770 0.002576924 -0.000218490 12 1 0.000220595 0.000043483 0.000075965 13 1 0.000204964 -0.000615422 -0.000414271 14 1 -0.000491361 -0.000310315 0.000140726 15 1 0.001172210 0.000218375 0.000216432 16 1 0.000180058 -0.000081154 -0.000022431 17 8 -0.002254486 -0.008419454 -0.000313768 18 6 -0.000182328 -0.000169442 -0.000005645 19 1 0.000353936 0.000050752 -0.000003740 20 1 -0.000085038 -0.000160026 0.000181148 21 1 -0.000098630 -0.000145533 -0.000185755 22 1 -0.000326972 0.000583303 -0.000190406 23 1 -0.000281537 0.000538071 0.000218305 ------------------------------------------------------------------- Cartesian Forces: Max 0.011984223 RMS 0.002723954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008605007 RMS 0.001460434 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00578 0.00988 0.01020 0.01149 0.01351 Eigenvalues --- 0.01504 0.01610 0.02058 0.02185 0.02296 Eigenvalues --- 0.02496 0.02688 0.05356 0.05663 0.05705 Eigenvalues --- 0.05807 0.07324 0.07335 0.07573 0.07630 Eigenvalues --- 0.11276 0.13615 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21926 0.22000 Eigenvalues --- 0.22001 0.23735 0.24175 0.25000 0.25000 Eigenvalues --- 0.25000 0.30933 0.33947 0.33967 0.34515 Eigenvalues --- 0.34536 0.34598 0.34601 0.34612 0.34612 Eigenvalues --- 0.34685 0.34840 0.34914 0.35396 0.35988 Eigenvalues --- 0.37495 0.37829 0.38145 0.39448 0.52397 Eigenvalues --- 0.54031 0.54104 0.96905 RFO step: Lambda=-4.63921111D-04 EMin= 5.78188224D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01812160 RMS(Int)= 0.00008896 Iteration 2 RMS(Cart)= 0.00017216 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72311 0.00258 0.00000 0.00654 0.00654 2.72965 R2 2.86141 -0.00029 0.00000 -0.00095 -0.00095 2.86046 R3 2.06328 -0.00014 0.00000 -0.00040 -0.00040 2.06287 R4 2.06333 -0.00014 0.00000 -0.00041 -0.00041 2.06291 R5 2.57521 0.00043 0.00000 0.00083 0.00083 2.57604 R6 2.75107 -0.00276 0.00000 -0.00735 -0.00735 2.74372 R7 2.29905 0.00861 0.00000 0.00888 0.00888 2.30792 R8 2.56004 0.00569 0.00000 0.01053 0.01053 2.57057 R9 2.04100 -0.00009 0.00000 -0.00026 -0.00026 2.04074 R10 2.55937 -0.00658 0.00000 -0.01214 -0.01214 2.54722 R11 2.05036 -0.00028 0.00000 -0.00078 -0.00078 2.04958 R12 2.74614 0.00157 0.00000 0.00416 0.00416 2.75030 R13 2.74154 0.00167 0.00000 0.00438 0.00438 2.74593 R14 2.05815 -0.00009 0.00000 -0.00026 -0.00026 2.05788 R15 2.06434 -0.00057 0.00000 -0.00164 -0.00164 2.06270 R16 2.07385 -0.00087 0.00000 -0.00254 -0.00254 2.07131 R17 2.06189 -0.00016 0.00000 -0.00047 -0.00047 2.06142 R18 2.07420 -0.00064 0.00000 -0.00188 -0.00188 2.07232 R19 2.05936 -0.00056 0.00000 -0.00162 -0.00162 2.05774 R20 2.06470 -0.00034 0.00000 -0.00100 -0.00100 2.06370 R21 2.06309 0.00005 0.00000 0.00016 0.00016 2.06325 R22 2.06309 0.00005 0.00000 0.00015 0.00015 2.06324 A1 1.87951 0.00055 0.00000 0.00204 0.00205 1.88156 A2 1.90088 0.00004 0.00000 0.00118 0.00118 1.90207 A3 1.90090 0.00002 0.00000 0.00098 0.00098 1.90188 A4 1.95270 -0.00060 0.00000 -0.00451 -0.00451 1.94819 A5 1.95250 -0.00057 0.00000 -0.00432 -0.00432 1.94818 A6 1.87644 0.00058 0.00000 0.00480 0.00479 1.88124 A7 2.02285 0.00387 0.00000 0.01545 0.01545 2.03830 A8 1.93689 0.00034 0.00000 0.00137 0.00137 1.93826 A9 2.13531 -0.00180 0.00000 -0.00721 -0.00721 2.12810 A10 2.21098 0.00146 0.00000 0.00583 0.00583 2.21682 A11 2.07432 0.00207 0.00000 0.00940 0.00940 2.08372 A12 2.05537 -0.00086 0.00000 -0.00358 -0.00358 2.05179 A13 2.15348 -0.00122 0.00000 -0.00582 -0.00582 2.14767 A14 2.22971 -0.00052 0.00000 -0.00237 -0.00237 2.22734 A15 2.04706 0.00144 0.00000 0.00853 0.00853 2.05559 A16 2.00622 -0.00092 0.00000 -0.00616 -0.00616 2.00005 A17 2.09483 -0.00014 0.00000 0.00087 0.00083 2.09566 A18 2.09844 0.00023 0.00000 0.00245 0.00241 2.10085 A19 2.04398 -0.00002 0.00000 0.00121 0.00118 2.04516 A20 1.91232 0.00034 0.00000 0.00299 0.00299 1.91531 A21 1.92255 -0.00038 0.00000 -0.00263 -0.00264 1.91991 A22 1.95364 -0.00107 0.00000 -0.00731 -0.00732 1.94632 A23 1.89266 0.00025 0.00000 0.00284 0.00284 1.89550 A24 1.89082 0.00043 0.00000 0.00311 0.00311 1.89393 A25 1.89056 0.00048 0.00000 0.00136 0.00134 1.89191 A26 1.92117 0.00042 0.00000 0.00329 0.00329 1.92446 A27 1.95550 -0.00058 0.00000 -0.00379 -0.00379 1.95171 A28 1.90724 -0.00028 0.00000 -0.00223 -0.00223 1.90501 A29 1.89157 0.00022 0.00000 0.00226 0.00226 1.89383 A30 1.89149 0.00001 0.00000 0.00051 0.00051 1.89200 A31 1.89563 0.00022 0.00000 0.00008 0.00007 1.89569 A32 1.91597 -0.00018 0.00000 -0.00190 -0.00190 1.91407 A33 1.93785 -0.00003 0.00000 0.00019 0.00019 1.93804 A34 1.93778 -0.00002 0.00000 0.00027 0.00026 1.93804 A35 1.88993 0.00002 0.00000 -0.00063 -0.00063 1.88930 A36 1.88989 0.00002 0.00000 -0.00064 -0.00064 1.88926 A37 1.89106 0.00020 0.00000 0.00271 0.00271 1.89377 D1 -3.13812 -0.00003 0.00000 -0.00280 -0.00280 -3.14092 D2 -1.01723 -0.00040 0.00000 -0.00633 -0.00633 -1.02356 D3 1.02440 0.00033 0.00000 0.00062 0.00063 1.02503 D4 -3.14148 0.00001 0.00000 0.00019 0.00019 -3.14129 D5 -1.05233 -0.00010 0.00000 -0.00170 -0.00170 -1.05402 D6 1.05265 0.00011 0.00000 0.00204 0.00204 1.05469 D7 1.05342 -0.00004 0.00000 0.00010 0.00011 1.05353 D8 -3.14061 -0.00015 0.00000 -0.00179 -0.00178 3.14079 D9 -1.03563 0.00007 0.00000 0.00196 0.00196 -1.03368 D10 -1.05329 0.00004 0.00000 0.00014 0.00014 -1.05315 D11 1.03586 -0.00007 0.00000 -0.00175 -0.00175 1.03411 D12 3.14084 0.00015 0.00000 0.00199 0.00199 -3.14035 D13 -3.13739 -0.00001 0.00000 -0.00030 -0.00031 -3.13770 D14 0.00018 -0.00003 0.00000 -0.00151 -0.00151 -0.00133 D15 3.13007 -0.00005 0.00000 -0.00362 -0.00362 3.12645 D16 -0.00501 -0.00007 0.00000 -0.00449 -0.00449 -0.00951 D17 -0.00729 -0.00003 0.00000 -0.00231 -0.00231 -0.00960 D18 3.14082 -0.00004 0.00000 -0.00318 -0.00318 3.13764 D19 3.09152 -0.00007 0.00000 -0.00245 -0.00245 3.08906 D20 -0.02760 -0.00004 0.00000 -0.00186 -0.00186 -0.02946 D21 -0.05698 -0.00005 0.00000 -0.00151 -0.00151 -0.05849 D22 3.10709 -0.00002 0.00000 -0.00092 -0.00092 3.10617 D23 2.88465 0.00032 0.00000 0.01686 0.01686 2.90151 D24 0.07317 0.00008 0.00000 0.00085 0.00085 0.07402 D25 -0.27897 0.00032 0.00000 0.01644 0.01644 -0.26253 D26 -3.09045 0.00008 0.00000 0.00043 0.00043 -3.09002 D27 0.41105 -0.00025 0.00000 -0.01264 -0.01264 0.39841 D28 2.49173 0.00004 0.00000 -0.00891 -0.00892 2.48281 D29 -1.68689 -0.00033 0.00000 -0.01384 -0.01383 -1.70072 D30 -3.05062 0.00003 0.00000 0.00311 0.00311 -3.04751 D31 -0.96994 0.00032 0.00000 0.00684 0.00683 -0.96311 D32 1.13463 -0.00005 0.00000 0.00191 0.00192 1.13655 D33 -0.85672 0.00009 0.00000 0.00898 0.00898 -0.84774 D34 1.24941 0.00028 0.00000 0.01159 0.01159 1.26100 D35 -2.93202 -0.00001 0.00000 0.00774 0.00775 -2.92426 D36 2.60564 -0.00012 0.00000 -0.00651 -0.00651 2.59913 D37 -1.57141 0.00007 0.00000 -0.00390 -0.00391 -1.57532 D38 0.53035 -0.00021 0.00000 -0.00774 -0.00774 0.52261 Item Value Threshold Converged? Maximum Force 0.008605 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.055017 0.001800 NO RMS Displacement 0.018116 0.001200 NO Predicted change in Energy=-2.326463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010555 0.001316 -0.003455 2 8 0 1.295354 0.618644 -0.002923 3 6 0 2.370362 -0.217957 -0.055034 4 6 0 3.614608 0.530214 -0.042996 5 6 0 4.797417 -0.140986 -0.071857 6 7 0 6.038915 0.381553 -0.122461 7 6 0 7.195404 -0.458298 0.152053 8 1 0 6.940518 -1.502930 -0.020181 9 1 0 8.019455 -0.187125 -0.510407 10 1 0 7.534543 -0.349124 1.188623 11 6 0 6.233579 1.820184 -0.060075 12 1 0 5.566644 2.322475 -0.762123 13 1 0 6.041710 2.214338 0.945118 14 1 0 7.261032 2.053848 -0.334790 15 1 0 4.763466 -1.225043 -0.074918 16 1 0 3.549484 1.607518 -0.005675 17 8 0 2.242711 -1.431779 -0.098781 18 6 0 -1.044408 1.105269 0.057389 19 1 0 -2.046350 0.670856 0.058805 20 1 0 -0.928782 1.701044 0.965003 21 1 0 -0.960692 1.768751 -0.805662 22 1 0 -0.118106 -0.601148 -0.907399 23 1 0 -0.086638 -0.668808 0.854936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444469 0.000000 3 C 2.391549 1.363180 0.000000 4 C 3.663756 2.321286 1.451914 0.000000 5 C 4.810564 3.584165 2.428334 1.360286 0.000000 6 N 6.062576 4.750986 3.717827 2.430160 1.347933 7 C 7.222276 5.999535 4.835460 3.719852 2.429231 8 H 7.111993 6.030692 4.747493 3.898188 2.539772 9 H 8.048203 6.791196 5.667501 4.487285 3.252073 10 H 7.646722 6.425250 5.313440 4.201905 3.020594 11 C 6.503898 5.082621 4.367893 2.919473 2.430820 12 H 6.088390 4.660831 4.143668 2.745867 2.671481 13 H 6.513614 5.096363 4.516100 3.115039 2.851325 14 H 7.562979 6.144857 5.399816 3.962703 3.309959 15 H 4.929538 3.928380 2.596452 2.098051 1.084593 16 H 3.905607 2.461500 2.173735 1.079915 2.149182 17 O 2.672089 2.260732 1.221299 2.394709 2.862411 18 C 1.513693 2.390591 3.663908 4.695444 5.974678 19 H 2.143974 3.342682 4.506695 5.663621 6.892991 20 H 2.161047 2.656172 3.950619 4.798885 6.103893 21 H 2.161046 2.656478 3.950490 4.800938 6.110760 22 H 1.091625 2.074569 2.658164 3.995038 5.007220 23 H 1.091646 2.074453 2.658602 3.992889 4.999154 6 7 8 9 10 6 N 0.000000 7 C 1.455395 0.000000 8 H 2.091561 1.088984 0.000000 9 H 2.096768 1.091535 1.770810 0.000000 10 H 2.118899 1.096089 1.773510 1.774284 0.000000 11 C 1.453082 2.482255 3.397711 2.724233 2.820931 12 H 2.097471 3.349817 4.131795 3.518201 3.849088 13 H 2.121045 3.017109 3.944330 3.434684 2.976438 14 H 2.082121 2.559727 3.585021 2.372342 2.858298 15 H 2.051872 2.560026 2.195398 3.445053 3.169012 16 H 2.777390 4.193472 4.601544 4.843154 4.597335 17 O 4.207124 5.053686 4.699003 5.923628 5.552750 18 C 7.122469 8.387384 8.400462 9.173129 8.774585 19 H 8.092470 9.310946 9.246371 10.118329 9.701050 20 H 7.174428 8.445474 8.553473 9.263528 8.710974 21 H 7.168373 8.508752 8.587781 9.195415 8.979509 22 H 6.284165 7.391229 7.171090 8.157752 7.938505 23 H 6.291340 7.318914 7.130393 8.234375 7.635178 11 12 13 14 15 11 C 0.000000 12 H 1.090857 0.000000 13 H 1.096624 1.775402 0.000000 14 H 1.088911 1.767972 1.775012 0.000000 15 H 3.381547 3.701652 3.808375 4.129951 0.000000 16 H 2.693056 2.269870 2.735586 3.752748 3.082523 17 O 5.148183 5.057961 5.368080 6.114641 2.529331 18 C 7.313959 6.771942 7.227113 8.368629 6.259334 19 H 8.360162 7.833227 8.281582 9.417800 7.070072 20 H 7.236324 6.749792 6.989393 8.299818 6.484220 21 H 7.232985 6.550925 7.231695 8.240130 6.500982 22 H 6.850161 6.394142 7.021546 7.863114 4.991193 23 H 6.854011 6.597139 6.773279 7.925690 4.969662 16 17 18 19 20 16 H 0.000000 17 O 3.309630 0.000000 18 C 4.621696 4.155256 0.000000 19 H 5.674051 4.779326 1.092065 0.000000 20 H 4.583211 4.583076 1.091824 1.769588 0.000000 21 H 4.583411 4.583106 1.091821 1.769556 1.772246 22 H 4.375217 2.630070 2.168113 2.503932 3.076227 23 H 4.375351 2.630128 2.168122 2.503796 2.517443 21 22 23 21 H 0.000000 22 H 2.517285 0.000000 23 H 3.076239 1.763915 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280340 -0.253924 0.014476 2 8 0 -1.974675 0.363917 0.013643 3 6 0 -0.899368 -0.472307 -0.038367 4 6 0 0.344590 0.276364 -0.027775 5 6 0 1.527645 -0.394395 -0.056753 6 7 0 2.768905 0.128586 -0.108595 7 6 0 3.925894 -0.710559 0.165972 8 1 0 3.671314 -1.755448 -0.005155 9 1 0 4.749431 -0.439665 -0.497241 10 1 0 4.265627 -0.600308 1.202233 11 6 0 2.963040 1.567350 -0.047638 12 1 0 2.295476 2.068739 -0.749733 13 1 0 2.771633 1.962343 0.957314 14 1 0 3.990232 1.801168 -0.323197 15 1 0 1.494120 -1.478468 -0.058806 16 1 0 0.279063 1.353676 0.008606 17 8 0 -1.026567 -1.686219 -0.080931 18 6 0 -4.314591 0.849676 0.074952 19 1 0 -5.316361 0.414870 0.077379 20 1 0 -4.198641 1.446323 0.981951 21 1 0 -4.231667 1.512404 -0.788754 22 1 0 -3.388208 -0.857254 -0.888853 23 1 0 -3.355631 -0.923297 0.873523 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8665492 0.4817562 0.4337004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4024757159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000614 -0.000086 -0.000313 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1665 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1773 433. Error on total polarization charges = 0.01397 SCF Done: E(RB3LYP) = -479.934217573 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067517 -0.000702848 0.000025670 2 8 0.000001559 -0.000050257 -0.000089605 3 6 0.001897573 0.004622190 0.000423287 4 6 -0.003374818 -0.000953717 -0.000130721 5 6 0.003114026 0.000220632 -0.000899587 6 7 -0.003447711 -0.000821403 0.001296706 7 6 0.001430858 -0.000547789 -0.000156470 8 1 -0.000201628 0.000252368 0.000007584 9 1 -0.000164751 0.000022080 -0.000013540 10 1 -0.000146102 0.000165292 -0.000194239 11 6 0.000614129 0.001078394 -0.000127082 12 1 0.000081935 -0.000282182 0.000019188 13 1 -0.000002537 -0.000294343 -0.000129667 14 1 -0.000015445 -0.000066051 0.000003561 15 1 -0.000126933 -0.000005821 0.000196973 16 1 0.000252094 -0.000020167 0.000011240 17 8 -0.000518281 -0.003169948 -0.000210490 18 6 0.000366844 0.000406667 0.000005327 19 1 0.000029768 -0.000140864 -0.000006336 20 1 -0.000066881 -0.000019770 -0.000003834 21 1 -0.000073147 -0.000016314 0.000004779 22 1 0.000208634 0.000164280 -0.000076765 23 1 0.000208333 0.000159572 0.000044019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004622190 RMS 0.001063689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003212003 RMS 0.000516181 Search for a local minimum. Step number 2 out of a maximum of 107 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= -2.81D-04 DEPred=-2.33D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 5.0454D-01 1.6024D-01 Trust test= 1.21D+00 RLast= 5.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.00979 0.01021 0.01148 0.01343 Eigenvalues --- 0.01374 0.01609 0.02057 0.02185 0.02271 Eigenvalues --- 0.02500 0.02688 0.05362 0.05623 0.05729 Eigenvalues --- 0.05823 0.07359 0.07391 0.07574 0.07635 Eigenvalues --- 0.11344 0.13618 0.15383 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16424 0.21362 0.21981 Eigenvalues --- 0.22006 0.23711 0.23940 0.24814 0.25000 Eigenvalues --- 0.28222 0.30930 0.32894 0.33956 0.34290 Eigenvalues --- 0.34523 0.34590 0.34600 0.34612 0.34613 Eigenvalues --- 0.34659 0.34742 0.34925 0.35039 0.35420 Eigenvalues --- 0.35990 0.37828 0.38173 0.41132 0.50121 Eigenvalues --- 0.53146 0.54437 0.90386 RFO step: Lambda=-9.33002521D-05 EMin= 5.78187428D-03 Quartic linear search produced a step of 0.27202. Iteration 1 RMS(Cart)= 0.00900640 RMS(Int)= 0.00006083 Iteration 2 RMS(Cart)= 0.00009344 RMS(Int)= 0.00002124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72965 -0.00049 0.00178 -0.00205 -0.00027 2.72938 R2 2.86046 -0.00000 -0.00026 0.00005 -0.00021 2.86026 R3 2.06287 -0.00005 -0.00011 -0.00015 -0.00026 2.06262 R4 2.06291 -0.00008 -0.00011 -0.00026 -0.00037 2.06254 R5 2.57604 -0.00060 0.00023 -0.00152 -0.00129 2.57474 R6 2.74372 -0.00235 -0.00200 -0.00744 -0.00944 2.73428 R7 2.30792 0.00321 0.00241 0.00357 0.00598 2.31390 R8 2.57057 0.00113 0.00286 0.00189 0.00475 2.57532 R9 2.04074 -0.00003 -0.00007 -0.00010 -0.00017 2.04057 R10 2.54722 -0.00193 -0.00330 -0.00364 -0.00694 2.54028 R11 2.04958 0.00001 -0.00021 0.00009 -0.00012 2.04946 R12 2.75030 0.00073 0.00113 0.00214 0.00327 2.75357 R13 2.74593 0.00051 0.00119 0.00138 0.00257 2.74850 R14 2.05788 -0.00020 -0.00007 -0.00069 -0.00076 2.05712 R15 2.06270 -0.00011 -0.00045 -0.00029 -0.00073 2.06197 R16 2.07131 -0.00021 -0.00069 -0.00061 -0.00130 2.07000 R17 2.06142 -0.00019 -0.00013 -0.00067 -0.00080 2.06062 R18 2.07232 -0.00022 -0.00051 -0.00070 -0.00122 2.07110 R19 2.05774 -0.00003 -0.00044 0.00001 -0.00043 2.05731 R20 2.06370 0.00003 -0.00027 0.00018 -0.00010 2.06361 R21 2.06325 -0.00002 0.00004 -0.00009 -0.00004 2.06321 R22 2.06324 -0.00002 0.00004 -0.00008 -0.00004 2.06320 A1 1.88156 -0.00017 0.00056 -0.00192 -0.00137 1.88019 A2 1.90207 -0.00008 0.00032 -0.00211 -0.00179 1.90028 A3 1.90188 -0.00006 0.00027 -0.00188 -0.00161 1.90027 A4 1.94819 0.00012 -0.00123 0.00168 0.00045 1.94864 A5 1.94818 0.00011 -0.00118 0.00173 0.00055 1.94873 A6 1.88124 0.00007 0.00130 0.00231 0.00360 1.88484 A7 2.03830 -0.00096 0.00420 -0.00599 -0.00178 2.03652 A8 1.93826 0.00012 0.00037 0.00052 0.00088 1.93914 A9 2.12810 -0.00027 -0.00196 -0.00083 -0.00281 2.12529 A10 2.21682 0.00015 0.00159 0.00036 0.00194 2.21875 A11 2.08372 0.00030 0.00256 0.00107 0.00362 2.08734 A12 2.05179 0.00010 -0.00097 0.00141 0.00044 2.05223 A13 2.14767 -0.00041 -0.00158 -0.00249 -0.00407 2.14359 A14 2.22734 -0.00003 -0.00064 0.00001 -0.00064 2.22671 A15 2.05559 -0.00012 0.00232 -0.00159 0.00073 2.05632 A16 2.00005 0.00015 -0.00168 0.00166 -0.00002 2.00003 A17 2.09566 0.00028 0.00023 0.00339 0.00351 2.09916 A18 2.10085 0.00055 0.00066 0.00470 0.00526 2.10611 A19 2.04516 -0.00076 0.00032 -0.00233 -0.00213 2.04302 A20 1.91531 -0.00030 0.00081 -0.00266 -0.00185 1.91346 A21 1.91991 -0.00007 -0.00072 -0.00030 -0.00103 1.91888 A22 1.94632 -0.00018 -0.00199 -0.00089 -0.00289 1.94343 A23 1.89550 0.00018 0.00077 0.00125 0.00202 1.89752 A24 1.89393 0.00024 0.00085 0.00159 0.00243 1.89636 A25 1.89191 0.00014 0.00037 0.00115 0.00150 1.89341 A26 1.92446 -0.00024 0.00090 -0.00224 -0.00135 1.92312 A27 1.95171 -0.00027 -0.00103 -0.00189 -0.00293 1.94878 A28 1.90501 0.00001 -0.00061 0.00032 -0.00029 1.90472 A29 1.89383 0.00026 0.00062 0.00172 0.00234 1.89617 A30 1.89200 0.00012 0.00014 0.00095 0.00109 1.89309 A31 1.89569 0.00015 0.00002 0.00127 0.00128 1.89698 A32 1.91407 -0.00025 -0.00052 -0.00233 -0.00284 1.91123 A33 1.93804 0.00009 0.00005 0.00096 0.00101 1.93905 A34 1.93804 0.00011 0.00007 0.00107 0.00114 1.93919 A35 1.88930 0.00004 -0.00017 -0.00011 -0.00028 1.88902 A36 1.88926 0.00004 -0.00017 -0.00012 -0.00029 1.88896 A37 1.89377 -0.00003 0.00074 0.00050 0.00123 1.89500 D1 -3.14092 -0.00001 -0.00076 -0.00132 -0.00208 3.14019 D2 -1.02356 -0.00002 -0.00172 -0.00167 -0.00339 -1.02696 D3 1.02503 -0.00001 0.00017 -0.00116 -0.00099 1.02403 D4 -3.14129 -0.00000 0.00005 -0.00003 0.00002 -3.14127 D5 -1.05402 -0.00006 -0.00046 -0.00107 -0.00153 -1.05556 D6 1.05469 0.00005 0.00056 0.00094 0.00150 1.05619 D7 1.05353 0.00013 0.00003 0.00279 0.00282 1.05635 D8 3.14079 0.00008 -0.00048 0.00175 0.00127 -3.14112 D9 -1.03368 0.00018 0.00053 0.00376 0.00430 -1.02938 D10 -1.05315 -0.00012 0.00004 -0.00254 -0.00250 -1.05565 D11 1.03411 -0.00018 -0.00048 -0.00357 -0.00405 1.03006 D12 -3.14035 -0.00007 0.00054 -0.00156 -0.00102 -3.14138 D13 -3.13770 -0.00006 -0.00008 -0.00465 -0.00473 3.14076 D14 -0.00133 0.00005 -0.00041 0.00402 0.00360 0.00227 D15 3.12645 0.00003 -0.00098 0.00300 0.00201 3.12846 D16 -0.00951 0.00006 -0.00122 0.00455 0.00334 -0.00617 D17 -0.00960 -0.00008 -0.00063 -0.00621 -0.00685 -0.01644 D18 3.13764 -0.00006 -0.00087 -0.00465 -0.00552 3.13211 D19 3.08906 0.00006 -0.00067 0.00353 0.00286 3.09192 D20 -0.02946 -0.00004 -0.00051 -0.00148 -0.00199 -0.03145 D21 -0.05849 0.00004 -0.00041 0.00189 0.00148 -0.05701 D22 3.10617 -0.00006 -0.00025 -0.00312 -0.00337 3.10280 D23 2.90151 0.00009 0.00459 0.01198 0.01661 2.91812 D24 0.07402 -0.00002 0.00023 -0.00877 -0.00858 0.06544 D25 -0.26253 0.00019 0.00447 0.01682 0.02133 -0.24120 D26 -3.09002 0.00007 0.00012 -0.00394 -0.00386 -3.09388 D27 0.39841 -0.00023 -0.00344 -0.01782 -0.02124 0.37717 D28 2.48281 -0.00023 -0.00243 -0.01812 -0.02053 2.46228 D29 -1.70072 -0.00021 -0.00376 -0.01746 -0.02120 -1.72192 D30 -3.04751 0.00010 0.00085 0.00349 0.00432 -3.04319 D31 -0.96311 0.00010 0.00186 0.00319 0.00503 -0.95807 D32 1.13655 0.00012 0.00052 0.00385 0.00436 1.14091 D33 -0.84774 0.00013 0.00244 0.00837 0.01081 -0.83693 D34 1.26100 0.00011 0.00315 0.00775 0.01090 1.27190 D35 -2.92426 0.00013 0.00211 0.00835 0.01046 -2.91380 D36 2.59913 -0.00015 -0.00177 -0.01276 -0.01453 2.58460 D37 -1.57532 -0.00018 -0.00106 -0.01338 -0.01444 -1.58976 D38 0.52261 -0.00016 -0.00211 -0.01278 -0.01488 0.50773 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.038270 0.001800 NO RMS Displacement 0.009008 0.001200 NO Predicted change in Energy=-5.970278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009566 0.002058 -0.006351 2 8 0 1.295693 0.620389 0.000432 3 6 0 2.369583 -0.216822 -0.046822 4 6 0 3.610773 0.526742 -0.035391 5 6 0 4.797110 -0.143418 -0.062189 6 7 0 6.034001 0.380878 -0.109632 7 6 0 7.197707 -0.457951 0.146035 8 1 0 6.939645 -1.502227 -0.020994 9 1 0 8.009046 -0.185158 -0.530658 10 1 0 7.552051 -0.345096 1.176376 11 6 0 6.231984 1.820820 -0.056993 12 1 0 5.561909 2.318671 -0.758555 13 1 0 6.045896 2.218235 0.947301 14 1 0 7.258314 2.050406 -0.338364 15 1 0 4.766127 -1.227504 -0.061414 16 1 0 3.547901 1.604113 0.001158 17 8 0 2.237166 -1.433144 -0.095160 18 6 0 -1.042969 1.106368 0.052875 19 1 0 -2.043862 0.669678 0.049525 20 1 0 -0.932260 1.699879 0.962556 21 1 0 -0.957589 1.771366 -0.808819 22 1 0 -0.111873 -0.596952 -0.913031 23 1 0 -0.087118 -0.668520 0.851306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444327 0.000000 3 C 2.389540 1.362496 0.000000 4 C 3.658277 2.317250 1.446917 0.000000 5 C 4.809202 3.584306 2.428685 1.362801 0.000000 6 N 6.056309 4.745634 3.713374 2.428749 1.344260 7 C 7.223546 6.001483 4.837987 3.724061 2.430053 8 H 7.110178 6.029939 4.747463 3.898501 2.537423 9 H 8.037916 6.782336 5.660269 4.482957 3.246188 10 H 7.661424 6.438713 5.326410 4.214517 3.027279 11 C 6.501340 5.080483 4.366948 2.923330 2.432514 12 H 6.080613 4.654119 4.138385 2.746072 2.670529 13 H 6.518399 5.100403 4.520294 3.123565 2.855861 14 H 7.558310 6.141058 5.396759 3.964581 3.308574 15 H 4.931744 3.932232 2.600983 2.100690 1.084529 16 H 3.901565 2.457673 2.169456 1.079823 2.149046 17 O 2.667489 2.261085 1.224463 2.394059 2.866670 18 C 1.513582 2.389198 3.661460 4.690530 5.973419 19 H 2.141774 3.340279 4.502628 5.657078 6.890029 20 H 2.161652 2.656079 3.949020 4.797009 6.105205 21 H 2.161748 2.656485 3.950140 4.797625 6.110680 22 H 1.091489 2.073059 2.655643 3.986356 5.002773 23 H 1.091450 2.073026 2.654438 3.986135 4.996587 6 7 8 9 10 6 N 0.000000 7 C 1.457125 0.000000 8 H 2.091442 1.088580 0.000000 9 H 2.097252 1.091146 1.771452 0.000000 10 H 2.117860 1.095399 1.774173 1.774371 0.000000 11 C 1.454442 2.483272 3.397752 2.721444 2.820455 12 H 2.097383 3.347200 4.128125 3.508501 3.847113 13 H 2.119701 3.021699 3.946926 3.437241 2.981886 14 H 2.082927 2.555419 3.580987 2.366077 2.849412 15 H 2.048590 2.558873 2.191184 3.438488 3.173664 16 H 2.772953 4.194542 4.599322 4.835921 4.605841 17 O 4.207949 5.061240 4.703572 5.921295 5.572133 18 C 7.115915 8.388356 8.398355 9.162289 8.788821 19 H 8.084590 9.310610 9.242594 10.105855 9.714994 20 H 7.170644 8.450995 8.554984 9.259051 8.729902 21 H 7.162726 8.508258 8.585068 9.181825 8.990794 22 H 6.274820 7.387212 7.165135 8.140338 7.947628 23 H 6.284324 7.321914 7.129613 8.227474 7.652919 11 12 13 14 15 11 C 0.000000 12 H 1.090434 0.000000 13 H 1.095981 1.776028 0.000000 14 H 1.088684 1.768139 1.775123 0.000000 15 H 3.382460 3.700626 3.811619 4.127032 0.000000 16 H 2.693445 2.268035 2.740860 3.752548 3.083188 17 O 5.152506 5.056691 5.378264 6.116061 2.537533 18 C 7.310777 6.764061 7.231062 8.363946 6.261439 19 H 8.356202 7.824316 8.285422 9.412085 7.070188 20 H 7.237438 6.746804 6.997399 8.300649 6.487658 21 H 7.228945 6.542624 7.234117 8.234091 6.504826 22 H 6.842730 6.380950 7.021697 7.852287 4.991767 23 H 6.852216 6.589876 6.779117 7.922326 4.969860 16 17 18 19 20 16 H 0.000000 17 O 3.309416 0.000000 18 C 4.618064 4.150942 0.000000 19 H 5.669508 4.771791 1.092014 0.000000 20 H 4.583155 4.580377 1.091802 1.769349 0.000000 21 H 4.580772 4.580900 1.091800 1.769311 1.772998 22 H 4.367422 2.624140 2.168228 2.502687 3.076734 23 H 4.370466 2.623498 2.168265 2.502493 2.517132 21 22 23 21 H 0.000000 22 H 2.516947 0.000000 23 H 3.076813 1.765961 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278360 -0.253432 0.010721 2 8 0 -1.973411 0.365572 0.015520 3 6 0 -0.899147 -0.471126 -0.032319 4 6 0 0.341674 0.273081 -0.022895 5 6 0 1.528323 -0.396492 -0.050539 6 7 0 2.764889 0.128400 -0.099813 7 6 0 3.929319 -0.709634 0.155165 8 1 0 3.671600 -1.754171 -0.010755 9 1 0 4.739738 -0.436953 -0.522674 10 1 0 4.284791 -0.595796 1.185009 11 6 0 2.962195 1.568484 -0.048522 12 1 0 2.291058 2.065446 -0.749698 13 1 0 2.777059 1.966585 0.955676 14 1 0 3.988083 1.798376 -0.331254 15 1 0 1.497896 -1.480593 -0.048885 16 1 0 0.278292 1.350448 0.012888 17 8 0 -1.030996 -1.687553 -0.079560 18 6 0 -4.312260 0.850395 0.070278 19 1 0 -5.312932 0.413190 0.068421 20 1 0 -4.200808 1.444670 0.979369 21 1 0 -4.228213 1.514765 -0.792030 22 1 0 -3.381403 -0.853199 -0.895375 23 1 0 -3.354580 -0.923382 0.868988 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8671053 0.4819918 0.4338202 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4739145518 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.21D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000062 0.000028 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1563 404. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1684 179. Error on total polarization charges = 0.01395 SCF Done: E(RB3LYP) = -479.934285623 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265192 0.000077123 0.000041119 2 8 -0.000227051 0.000100825 0.000269904 3 6 0.000016079 0.000137322 -0.000985438 4 6 0.000020833 -0.000544451 0.000194029 5 6 0.000078702 0.000241995 -0.000423850 6 7 -0.000207713 0.000020383 0.000976541 7 6 0.000103106 0.000084508 -0.000374403 8 1 -0.000039471 0.000000260 0.000079643 9 1 0.000043899 -0.000052410 -0.000107973 10 1 0.000045087 0.000048901 0.000010451 11 6 0.000121785 0.000008991 -0.000102719 12 1 -0.000043960 0.000000081 -0.000038724 13 1 -0.000052140 0.000012717 -0.000009479 14 1 0.000037079 -0.000038191 0.000008538 15 1 -0.000319574 -0.000051117 0.000056482 16 1 0.000158394 0.000076953 0.000017814 17 8 0.000215711 -0.000016984 0.000405266 18 6 -0.000045886 0.000014394 0.000009095 19 1 -0.000160254 0.000015639 0.000000339 20 1 0.000017273 -0.000005732 -0.000043255 21 1 0.000019822 -0.000011236 0.000041739 22 1 -0.000013070 -0.000060413 0.000075534 23 1 -0.000033842 -0.000059561 -0.000100654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985438 RMS 0.000222234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421232 RMS 0.000129835 Search for a local minimum. Step number 3 out of a maximum of 107 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= -6.81D-05 DEPred=-5.97D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-02 DXNew= 5.0454D-01 1.8506D-01 Trust test= 1.14D+00 RLast= 6.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00578 0.00751 0.01019 0.01095 0.01154 Eigenvalues --- 0.01352 0.01900 0.02055 0.02185 0.02271 Eigenvalues --- 0.02511 0.02689 0.05378 0.05656 0.05839 Eigenvalues --- 0.05846 0.07383 0.07422 0.07591 0.07646 Eigenvalues --- 0.11352 0.13609 0.15362 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16184 0.16534 0.21948 0.22001 Eigenvalues --- 0.22039 0.23687 0.24062 0.24838 0.25517 Eigenvalues --- 0.28397 0.30954 0.33653 0.33960 0.34400 Eigenvalues --- 0.34557 0.34588 0.34600 0.34612 0.34617 Eigenvalues --- 0.34704 0.34836 0.34921 0.35194 0.35424 Eigenvalues --- 0.36017 0.37830 0.38179 0.41071 0.52242 Eigenvalues --- 0.53066 0.55099 0.91800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.63030882D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87913 -0.87913 Iteration 1 RMS(Cart)= 0.01086869 RMS(Int)= 0.00007413 Iteration 2 RMS(Cart)= 0.00017408 RMS(Int)= 0.00004773 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72938 -0.00003 -0.00024 0.00076 0.00053 2.72991 R2 2.86026 0.00013 -0.00018 0.00046 0.00028 2.86053 R3 2.06262 -0.00003 -0.00023 -0.00001 -0.00024 2.06237 R4 2.06254 -0.00004 -0.00033 0.00000 -0.00032 2.06222 R5 2.57474 0.00020 -0.00114 0.00115 0.00001 2.57476 R6 2.73428 -0.00014 -0.00830 0.00334 -0.00496 2.72932 R7 2.31390 -0.00002 0.00526 -0.00195 0.00331 2.31721 R8 2.57532 -0.00034 0.00418 -0.00185 0.00233 2.57765 R9 2.04057 0.00007 -0.00015 0.00027 0.00012 2.04069 R10 2.54028 0.00002 -0.00610 0.00208 -0.00403 2.53626 R11 2.04946 0.00006 -0.00011 0.00017 0.00006 2.04952 R12 2.75357 0.00001 0.00287 -0.00111 0.00176 2.75533 R13 2.74850 -0.00001 0.00226 -0.00081 0.00145 2.74995 R14 2.05712 -0.00000 -0.00067 0.00033 -0.00034 2.05678 R15 2.06197 0.00009 -0.00065 0.00046 -0.00019 2.06178 R16 2.07000 0.00003 -0.00115 0.00045 -0.00070 2.06930 R17 2.06062 0.00005 -0.00070 0.00051 -0.00020 2.06042 R18 2.07110 0.00000 -0.00107 0.00040 -0.00067 2.07043 R19 2.05731 0.00002 -0.00038 0.00011 -0.00027 2.05705 R20 2.06361 0.00014 -0.00008 0.00040 0.00031 2.06392 R21 2.06321 -0.00004 -0.00004 -0.00008 -0.00012 2.06309 R22 2.06320 -0.00004 -0.00003 -0.00009 -0.00012 2.06308 A1 1.88019 0.00005 -0.00120 0.00140 0.00020 1.88039 A2 1.90028 -0.00001 -0.00157 0.00112 -0.00045 1.89983 A3 1.90027 0.00001 -0.00141 0.00135 -0.00006 1.90021 A4 1.94864 0.00002 0.00039 -0.00061 -0.00022 1.94841 A5 1.94873 0.00000 0.00048 -0.00071 -0.00022 1.94851 A6 1.88484 -0.00007 0.00317 -0.00243 0.00074 1.88558 A7 2.03652 -0.00019 -0.00157 0.00173 0.00016 2.03667 A8 1.93914 0.00036 0.00077 0.00140 0.00200 1.94114 A9 2.12529 0.00006 -0.00247 0.00088 -0.00176 2.12353 A10 2.21875 -0.00042 0.00170 -0.00216 -0.00064 2.21812 A11 2.08734 -0.00018 0.00319 -0.00163 0.00156 2.08889 A12 2.05223 0.00025 0.00039 0.00102 0.00140 2.05363 A13 2.14359 -0.00008 -0.00358 0.00061 -0.00297 2.14063 A14 2.22671 0.00005 -0.00056 0.00032 -0.00024 2.22647 A15 2.05632 -0.00036 0.00064 -0.00187 -0.00123 2.05509 A16 2.00003 0.00030 -0.00002 0.00151 0.00149 2.00152 A17 2.09916 0.00021 0.00308 0.00064 0.00353 2.10269 A18 2.10611 -0.00001 0.00462 -0.00106 0.00338 2.10949 A19 2.04302 -0.00016 -0.00188 0.00154 -0.00054 2.04248 A20 1.91346 -0.00004 -0.00163 0.00088 -0.00074 1.91271 A21 1.91888 0.00004 -0.00090 0.00054 -0.00037 1.91852 A22 1.94343 0.00000 -0.00254 0.00061 -0.00194 1.94150 A23 1.89752 -0.00000 0.00178 -0.00070 0.00107 1.89860 A24 1.89636 -0.00000 0.00214 -0.00097 0.00117 1.89753 A25 1.89341 0.00000 0.00132 -0.00041 0.00091 1.89432 A26 1.92312 -0.00004 -0.00118 0.00071 -0.00048 1.92264 A27 1.94878 0.00002 -0.00257 0.00114 -0.00144 1.94735 A28 1.90472 -0.00005 -0.00025 -0.00041 -0.00067 1.90406 A29 1.89617 -0.00001 0.00205 -0.00102 0.00103 1.89720 A30 1.89309 0.00004 0.00096 -0.00017 0.00079 1.89388 A31 1.89698 0.00003 0.00113 -0.00029 0.00084 1.89782 A32 1.91123 0.00013 -0.00250 0.00231 -0.00019 1.91104 A33 1.93905 -0.00003 0.00089 -0.00078 0.00010 1.93915 A34 1.93919 -0.00003 0.00100 -0.00086 0.00014 1.93932 A35 1.88902 -0.00003 -0.00025 0.00005 -0.00019 1.88883 A36 1.88896 -0.00003 -0.00026 0.00004 -0.00022 1.88875 A37 1.89500 -0.00001 0.00109 -0.00074 0.00035 1.89535 D1 3.14019 -0.00002 -0.00183 -0.00058 -0.00241 3.13778 D2 -1.02696 0.00003 -0.00298 0.00016 -0.00282 -1.02978 D3 1.02403 -0.00005 -0.00087 -0.00135 -0.00222 1.02181 D4 -3.14127 -0.00001 0.00002 -0.00024 -0.00022 -3.14149 D5 -1.05556 0.00002 -0.00135 0.00083 -0.00052 -1.05607 D6 1.05619 -0.00003 0.00132 -0.00123 0.00008 1.05627 D7 1.05635 -0.00003 0.00248 -0.00215 0.00033 1.05668 D8 -3.14112 -0.00001 0.00112 -0.00108 0.00003 -3.14109 D9 -1.02938 -0.00006 0.00378 -0.00314 0.00064 -1.02874 D10 -1.05565 0.00004 -0.00220 0.00190 -0.00030 -1.05595 D11 1.03006 0.00006 -0.00356 0.00296 -0.00060 1.02946 D12 -3.14138 0.00001 -0.00090 0.00090 0.00000 -3.14137 D13 3.14076 0.00025 -0.00415 0.01986 0.01571 -3.12672 D14 0.00227 -0.00024 0.00316 -0.01889 -0.01572 -0.01345 D15 3.12846 -0.00027 0.00177 -0.02024 -0.01847 3.11000 D16 -0.00617 -0.00025 0.00293 -0.01978 -0.01684 -0.02301 D17 -0.01644 0.00025 -0.00602 0.02109 0.01507 -0.00138 D18 3.13211 0.00028 -0.00486 0.02155 0.01669 -3.13438 D19 3.09192 0.00002 0.00251 -0.00063 0.00188 3.09381 D20 -0.03145 0.00002 -0.00175 0.00177 0.00002 -0.03143 D21 -0.05701 -0.00000 0.00130 -0.00111 0.00019 -0.05682 D22 3.10280 -0.00000 -0.00296 0.00128 -0.00167 3.10113 D23 2.91812 0.00014 0.01460 0.00403 0.01868 2.93680 D24 0.06544 -0.00003 -0.00754 -0.00076 -0.00836 0.05708 D25 -0.24120 0.00014 0.01875 0.00167 0.02048 -0.22072 D26 -3.09388 -0.00003 -0.00339 -0.00312 -0.00657 -3.10045 D27 0.37717 -0.00018 -0.01867 -0.00745 -0.02611 0.35106 D28 2.46228 -0.00018 -0.01805 -0.00744 -0.02547 2.43681 D29 -1.72192 -0.00015 -0.01864 -0.00721 -0.02583 -1.74775 D30 -3.04319 0.00001 0.00380 -0.00325 0.00053 -3.04265 D31 -0.95807 0.00000 0.00442 -0.00324 0.00117 -0.95691 D32 1.14091 0.00003 0.00383 -0.00301 0.00080 1.14172 D33 -0.83693 0.00009 0.00951 0.00084 0.01034 -0.82659 D34 1.27190 0.00008 0.00958 0.00078 0.01036 1.28225 D35 -2.91380 0.00009 0.00920 0.00087 0.01006 -2.90374 D36 2.58460 -0.00013 -0.01277 -0.00367 -0.01644 2.56817 D37 -1.58976 -0.00015 -0.01270 -0.00372 -0.01641 -1.60617 D38 0.50773 -0.00013 -0.01308 -0.00363 -0.01671 0.49102 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.045422 0.001800 NO RMS Displacement 0.010852 0.001200 NO Predicted change in Energy=-2.837487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009824 0.002245 -0.010258 2 8 0 1.294893 0.622391 -0.014542 3 6 0 2.369570 -0.213259 -0.070858 4 6 0 3.609336 0.527336 -0.048953 5 6 0 4.797086 -0.143259 -0.060815 6 7 0 6.032271 0.380635 -0.094914 7 6 0 7.198602 -0.458705 0.152300 8 1 0 6.936678 -1.503210 -0.005896 9 1 0 8.002319 -0.190126 -0.534933 10 1 0 7.563107 -0.339230 1.177946 11 6 0 6.233569 1.821258 -0.053338 12 1 0 5.567665 2.314324 -0.762052 13 1 0 6.043735 2.225871 0.946986 14 1 0 7.261752 2.045324 -0.331828 15 1 0 4.764961 -1.227336 -0.056558 16 1 0 3.549070 1.605013 -0.015294 17 8 0 2.236602 -1.431852 -0.101665 18 6 0 -1.044367 1.104967 0.061156 19 1 0 -2.044666 0.666522 0.066126 20 1 0 -0.926339 1.696399 0.971196 21 1 0 -0.968336 1.771930 -0.799811 22 1 0 -0.119663 -0.594424 -0.917448 23 1 0 -0.078352 -0.670000 0.846644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444606 0.000000 3 C 2.389902 1.362502 0.000000 4 C 3.657258 2.316650 1.444292 0.000000 5 C 4.809377 3.585208 2.428545 1.364034 0.000000 6 N 6.054524 4.744223 3.710616 2.427807 1.342129 7 C 7.224977 6.004197 4.840412 3.727681 2.431502 8 H 7.107763 6.028929 4.746226 3.898227 2.535810 9 H 8.031607 6.776470 5.651881 4.477636 3.240448 10 H 7.673181 6.452693 5.343052 4.229482 3.037072 11 C 6.503123 5.082254 4.366927 2.925893 2.433694 12 H 6.084348 4.655962 4.134517 2.745339 2.669315 13 H 6.519694 5.103644 4.526019 3.131008 2.860520 14 H 7.559987 6.142379 5.394696 3.965407 3.307254 15 H 4.930779 3.932509 2.601241 2.101047 1.084561 16 H 3.903154 2.459036 2.168045 1.079885 2.148505 17 O 2.666724 2.261486 1.226213 2.392821 2.866743 18 C 1.513729 2.389717 3.661982 4.690707 5.974572 19 H 2.141887 3.340825 4.503139 5.656885 6.890676 20 H 2.161807 2.656886 3.949137 4.793721 6.099752 21 H 2.161926 2.657121 3.951451 4.802904 6.119980 22 H 1.091362 2.072883 2.656743 3.989745 5.011166 23 H 1.091279 2.073094 2.653817 3.979290 4.987066 6 7 8 9 10 6 N 0.000000 7 C 1.458059 0.000000 8 H 2.091590 1.088402 0.000000 9 H 2.097730 1.091048 1.771909 0.000000 10 H 2.117035 1.095029 1.774470 1.774569 0.000000 11 C 1.455212 2.484312 3.398338 2.721411 2.819830 12 H 2.097638 3.344501 4.125474 3.500199 3.845351 13 H 2.119099 3.028563 3.951123 3.445167 2.990246 14 H 2.083012 2.551182 3.578267 2.363668 2.838367 15 H 2.047711 2.560668 2.189755 3.432948 3.184706 16 H 2.769789 4.195963 4.597502 4.829490 4.616968 17 O 4.206217 5.062900 4.701593 5.913805 5.585954 18 C 7.115323 8.390465 8.396675 9.158336 8.798951 19 H 8.083599 9.311904 9.239992 10.101337 9.724041 20 H 7.161709 8.445693 8.545129 9.249234 8.732538 21 H 7.172244 8.519455 8.593374 9.186538 9.008554 22 H 6.282802 7.397282 7.172779 8.141030 7.967481 23 H 6.271370 7.313058 7.115596 8.211959 7.655787 11 12 13 14 15 11 C 0.000000 12 H 1.090329 0.000000 13 H 1.095626 1.776310 0.000000 14 H 1.088542 1.768442 1.775254 0.000000 15 H 3.383895 3.699380 3.816674 4.125536 0.000000 16 H 2.693463 2.266163 2.744960 3.752077 3.082579 17 O 5.153717 5.056276 5.382645 6.115216 2.537018 18 C 7.313995 6.771941 7.230651 8.368412 6.261133 19 H 8.359237 7.832542 8.284305 9.416415 7.069142 20 H 7.233916 6.749671 6.990197 8.298461 6.480386 21 H 7.240655 6.558577 7.240615 8.247915 6.512965 22 H 6.851697 6.389887 7.029769 7.861076 5.000126 23 H 6.845194 6.585712 6.773189 7.914475 4.958234 16 17 18 19 20 16 H 0.000000 17 O 3.309468 0.000000 18 C 4.621207 4.150508 0.000000 19 H 5.672501 4.770805 1.092179 0.000000 20 H 4.583753 4.576154 1.091739 1.769308 0.000000 21 H 4.588059 4.585112 1.091735 1.769254 1.773114 22 H 4.371613 2.630356 2.168103 2.502606 3.076616 23 H 4.367700 2.615095 2.168105 2.502376 2.516831 21 22 23 21 H 0.000000 22 H 2.516687 0.000000 23 H 3.076671 1.766193 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278304 -0.253734 0.013615 2 8 0 -1.973931 0.367082 0.004313 3 6 0 -0.898946 -0.468174 -0.051973 4 6 0 0.340474 0.273136 -0.035305 5 6 0 1.528549 -0.396869 -0.047916 6 7 0 2.763370 0.127567 -0.086570 7 6 0 3.930732 -0.710393 0.160465 8 1 0 3.668989 -1.755519 0.006122 9 1 0 4.732671 -0.443518 -0.529504 10 1 0 4.297608 -0.587554 1.184867 11 6 0 2.963999 1.568417 -0.049926 12 1 0 2.296151 2.058939 -0.758576 13 1 0 2.776326 1.976021 0.949590 14 1 0 3.991399 1.792160 -0.331550 15 1 0 1.497011 -1.480944 -0.040232 16 1 0 0.279713 1.350880 -0.004834 17 8 0 -1.031338 -1.686926 -0.078697 18 6 0 -4.313262 0.848661 0.084079 19 1 0 -5.313312 0.409708 0.092781 20 1 0 -4.193388 1.442966 0.992002 21 1 0 -4.239631 1.512998 -0.779124 22 1 0 -3.389980 -0.853262 -0.891462 23 1 0 -3.344439 -0.923360 0.872752 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8683954 0.4817957 0.4337142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4359170455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.18D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000331 -0.000078 0.000021 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1567 405. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1672 493. Error on total polarization charges = 0.01395 SCF Done: E(RB3LYP) = -479.934265304 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404603 0.000303321 -0.000058531 2 8 -0.000345757 0.000318167 -0.001096691 3 6 -0.001071789 -0.002604815 0.003862302 4 6 0.001533894 0.000207504 -0.001008373 5 6 -0.001459488 0.000027981 -0.000538110 6 7 0.001457518 0.000400858 0.000736270 7 6 -0.000677240 0.000430974 -0.000319233 8 1 0.000024813 -0.000082376 0.000112414 9 1 0.000137251 -0.000086057 -0.000135039 10 1 0.000163892 -0.000023964 0.000075440 11 6 -0.000146984 -0.000588994 -0.000062645 12 1 -0.000078985 0.000105087 -0.000057640 13 1 -0.000056569 0.000150232 0.000028694 14 1 0.000066052 0.000033963 0.000029647 15 1 -0.000222275 -0.000041313 -0.000016569 16 1 0.000004432 0.000073904 -0.000070864 17 8 0.000417732 0.001684797 -0.001447959 18 6 -0.000085077 -0.000111060 -0.000034074 19 1 -0.000068662 0.000040309 0.000009135 20 1 0.000040713 0.000027148 -0.000025531 21 1 0.000034195 0.000032153 0.000027572 22 1 -0.000079943 -0.000162190 0.000061131 23 1 0.000007675 -0.000135629 -0.000071345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862302 RMS 0.000758801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001683472 RMS 0.000358228 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.03D-05 DEPred=-2.84D-05 R=-7.16D-01 Trust test=-7.16D-01 RLast= 7.61D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00394 0.00578 0.01019 0.01092 0.01153 Eigenvalues --- 0.01352 0.02053 0.02184 0.02244 0.02498 Eigenvalues --- 0.02686 0.05367 0.05628 0.05818 0.05842 Eigenvalues --- 0.06039 0.07396 0.07439 0.07599 0.07652 Eigenvalues --- 0.11346 0.13615 0.15397 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16233 0.16379 0.21995 0.22004 Eigenvalues --- 0.22064 0.23723 0.24268 0.24845 0.25447 Eigenvalues --- 0.27804 0.30943 0.33669 0.33959 0.34494 Eigenvalues --- 0.34555 0.34579 0.34601 0.34612 0.34613 Eigenvalues --- 0.34698 0.34821 0.34928 0.35401 0.35690 Eigenvalues --- 0.36125 0.37839 0.38163 0.41180 0.50164 Eigenvalues --- 0.53173 0.54338 0.91433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.14999997D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46033 0.29511 0.24455 Iteration 1 RMS(Cart)= 0.01789758 RMS(Int)= 0.00013332 Iteration 2 RMS(Cart)= 0.00025938 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72991 -0.00023 -0.00022 0.00119 0.00097 2.73088 R2 2.86053 0.00005 -0.00010 0.00026 0.00016 2.86069 R3 2.06237 0.00005 0.00019 -0.00035 -0.00016 2.06221 R4 2.06222 0.00003 0.00026 -0.00051 -0.00025 2.06197 R5 2.57476 0.00022 0.00031 0.00004 0.00035 2.57511 R6 2.72932 0.00093 0.00499 -0.00818 -0.00319 2.72612 R7 2.31721 -0.00168 -0.00325 0.00586 0.00262 2.31982 R8 2.57765 -0.00085 -0.00242 0.00464 0.00222 2.57987 R9 2.04069 0.00007 -0.00002 0.00018 0.00015 2.04084 R10 2.53626 0.00094 0.00387 -0.00742 -0.00355 2.53270 R11 2.04952 0.00005 -0.00000 0.00001 0.00001 2.04953 R12 2.75533 -0.00046 -0.00175 0.00293 0.00117 2.75651 R13 2.74995 -0.00033 -0.00141 0.00258 0.00116 2.75112 R14 2.05678 0.00006 0.00037 -0.00055 -0.00018 2.05660 R15 2.06178 0.00017 0.00028 -0.00038 -0.00010 2.06168 R16 2.06930 0.00012 0.00070 -0.00134 -0.00064 2.06866 R17 2.06042 0.00013 0.00030 -0.00030 -0.00000 2.06042 R18 2.07043 0.00009 0.00066 -0.00124 -0.00058 2.06985 R19 2.05705 0.00006 0.00025 -0.00056 -0.00031 2.05673 R20 2.06392 0.00005 -0.00015 0.00031 0.00017 2.06409 R21 2.06309 -0.00000 0.00007 -0.00014 -0.00007 2.06302 R22 2.06308 0.00000 0.00008 -0.00015 -0.00007 2.06301 A1 1.88039 -0.00006 0.00022 0.00023 0.00046 1.88085 A2 1.89983 0.00008 0.00068 -0.00032 0.00036 1.90019 A3 1.90021 -0.00001 0.00043 -0.00032 0.00011 1.90032 A4 1.94841 0.00002 0.00001 -0.00070 -0.00068 1.94773 A5 1.94851 0.00009 -0.00001 -0.00052 -0.00053 1.94797 A6 1.88558 -0.00012 -0.00128 0.00160 0.00032 1.88590 A7 2.03667 -0.00024 0.00035 0.00138 0.00173 2.03840 A8 1.94114 0.00009 -0.00130 0.00341 0.00201 1.94315 A9 2.12353 0.00027 0.00164 -0.00299 -0.00145 2.12208 A10 2.21812 -0.00030 -0.00013 0.00007 -0.00016 2.21795 A11 2.08889 -0.00041 -0.00173 0.00310 0.00137 2.09027 A12 2.05363 0.00022 -0.00086 0.00191 0.00104 2.05468 A13 2.14063 0.00020 0.00260 -0.00502 -0.00242 2.13820 A14 2.22647 0.00007 0.00028 -0.00060 -0.00031 2.22616 A15 2.05509 -0.00026 0.00048 -0.00106 -0.00058 2.05451 A16 2.00152 0.00019 -0.00080 0.00172 0.00092 2.00244 A17 2.10269 0.00008 -0.00276 0.00560 0.00287 2.10556 A18 2.10949 -0.00024 -0.00311 0.00534 0.00226 2.11175 A19 2.04248 0.00019 0.00081 -0.00062 0.00023 2.04272 A20 1.91271 0.00004 0.00085 -0.00088 -0.00002 1.91269 A21 1.91852 0.00009 0.00045 -0.00075 -0.00030 1.91822 A22 1.94150 0.00015 0.00175 -0.00361 -0.00186 1.93964 A23 1.89860 -0.00008 -0.00107 0.00192 0.00084 1.89944 A24 1.89753 -0.00012 -0.00122 0.00202 0.00080 1.89833 A25 1.89432 -0.00009 -0.00086 0.00146 0.00061 1.89492 A26 1.92264 0.00003 0.00059 -0.00041 0.00018 1.92282 A27 1.94735 0.00015 0.00149 -0.00254 -0.00105 1.94630 A28 1.90406 0.00001 0.00043 -0.00115 -0.00072 1.90334 A29 1.89720 -0.00012 -0.00113 0.00171 0.00059 1.89779 A30 1.89388 -0.00001 -0.00069 0.00128 0.00059 1.89447 A31 1.89782 -0.00006 -0.00077 0.00122 0.00045 1.89827 A32 1.91104 0.00012 0.00080 -0.00063 0.00016 1.91121 A33 1.93915 -0.00004 -0.00030 0.00018 -0.00012 1.93903 A34 1.93932 -0.00002 -0.00035 0.00035 -0.00000 1.93932 A35 1.88883 -0.00002 0.00017 -0.00034 -0.00017 1.88866 A36 1.88875 -0.00002 0.00019 -0.00034 -0.00016 1.88859 A37 1.89535 -0.00002 -0.00049 0.00076 0.00028 1.89563 D1 3.13778 0.00001 0.00181 -0.00391 -0.00210 3.13568 D2 -1.02978 0.00005 0.00235 -0.00480 -0.00244 -1.03222 D3 1.02181 -0.00006 0.00144 -0.00324 -0.00180 1.02002 D4 -3.14149 0.00003 0.00011 0.00005 0.00017 -3.14132 D5 -1.05607 0.00006 0.00065 -0.00067 -0.00001 -1.05609 D6 1.05627 -0.00001 -0.00041 0.00067 0.00025 1.05653 D7 1.05668 -0.00005 -0.00087 0.00071 -0.00016 1.05652 D8 -3.14109 -0.00002 -0.00033 -0.00001 -0.00034 -3.14143 D9 -1.02874 -0.00009 -0.00139 0.00132 -0.00007 -1.02881 D10 -1.05595 0.00003 0.00077 -0.00049 0.00028 -1.05567 D11 1.02946 0.00006 0.00132 -0.00122 0.00010 1.02956 D12 -3.14137 -0.00001 0.00025 0.00012 0.00037 -3.14101 D13 -3.12672 -0.00095 -0.00732 -0.00962 -0.01692 3.13955 D14 -0.01345 0.00089 0.00761 0.00769 0.01528 0.00183 D15 3.11000 0.00103 0.00947 0.00746 0.01695 3.12694 D16 -0.02301 0.00101 0.00827 0.00934 0.01761 -0.00539 D17 -0.00138 -0.00095 -0.00646 -0.01095 -0.01741 -0.01879 D18 -3.13438 -0.00097 -0.00766 -0.00908 -0.01675 3.13206 D19 3.09381 0.00011 -0.00172 0.00460 0.00288 3.09669 D20 -0.03143 0.00003 0.00048 -0.00020 0.00027 -0.03115 D21 -0.05682 0.00012 -0.00046 0.00267 0.00220 -0.05462 D22 3.10113 0.00005 0.00173 -0.00213 -0.00041 3.10072 D23 2.93680 0.00002 -0.01414 0.03078 0.01661 2.95341 D24 0.05708 -0.00012 0.00661 -0.01556 -0.00893 0.04815 D25 -0.22072 0.00009 -0.01627 0.03543 0.01914 -0.20158 D26 -3.10045 -0.00005 0.00449 -0.01091 -0.00640 -3.10685 D27 0.35106 -0.00013 0.01928 -0.04565 -0.02638 0.32468 D28 2.43681 -0.00014 0.01877 -0.04430 -0.02554 2.41127 D29 -1.74775 -0.00010 0.01913 -0.04529 -0.02617 -1.77393 D30 -3.04265 -0.00005 -0.00135 -0.00021 -0.00154 -3.04419 D31 -0.95691 -0.00007 -0.00186 0.00115 -0.00070 -0.95761 D32 1.14172 -0.00003 -0.00150 0.00015 -0.00134 1.14038 D33 -0.82659 0.00004 -0.00822 0.01742 0.00920 -0.81739 D34 1.28225 0.00002 -0.00826 0.01763 0.00937 1.29163 D35 -2.90374 0.00004 -0.00799 0.01680 0.00881 -2.89493 D36 2.56817 -0.00008 0.01242 -0.02825 -0.01582 2.55234 D37 -1.60617 -0.00011 0.01239 -0.02804 -0.01565 -1.62182 D38 0.49102 -0.00009 0.01266 -0.02887 -0.01622 0.47480 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.070490 0.001800 NO RMS Displacement 0.017866 0.001200 NO Predicted change in Energy=-4.385749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012004 0.002547 -0.012603 2 8 0 1.293718 0.621660 0.000127 3 6 0 2.369834 -0.213323 -0.041093 4 6 0 3.608567 0.525876 -0.025932 5 6 0 4.797891 -0.144159 -0.044807 6 7 0 6.030550 0.380625 -0.082539 7 6 0 7.203031 -0.459078 0.136397 8 1 0 6.936406 -1.503791 -0.011573 9 1 0 7.988504 -0.192353 -0.572235 10 1 0 7.592913 -0.335538 1.151814 11 6 0 6.233102 1.821900 -0.048843 12 1 0 5.560532 2.312623 -0.752872 13 1 0 6.053398 2.229515 0.951797 14 1 0 7.258687 2.043414 -0.338099 15 1 0 4.766192 -1.228257 -0.041089 16 1 0 3.550074 1.603686 0.009165 17 8 0 2.236102 -1.432683 -0.088747 18 6 0 -1.046877 1.105772 0.047116 19 1 0 -2.047526 0.667947 0.039243 20 1 0 -0.939871 1.696009 0.959248 21 1 0 -0.959917 1.773500 -0.812175 22 1 0 -0.111547 -0.592772 -0.921762 23 1 0 -0.092091 -0.670306 0.842651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445119 0.000000 3 C 2.391770 1.362689 0.000000 4 C 3.658221 2.316977 1.442603 0.000000 5 C 4.812240 3.587162 2.429045 1.365209 0.000000 6 N 6.054774 4.743681 3.708818 2.426994 1.340250 7 C 7.231322 6.008873 4.842694 3.730503 2.432428 8 H 7.109814 6.029727 4.745498 3.897982 2.534353 9 H 8.022425 6.768337 5.643758 4.471929 3.234272 10 H 7.700969 6.474757 5.358966 4.243128 3.046420 11 C 6.504821 5.083355 4.366581 2.927181 2.434181 12 H 6.077631 4.651029 4.131293 2.744280 2.668099 13 H 6.532882 5.113260 4.530113 3.136166 2.864235 14 H 7.558706 6.141388 5.392769 3.965318 3.305604 15 H 4.934252 3.934714 2.602426 2.101739 1.084567 16 H 3.905447 2.460814 2.167260 1.079967 2.148238 17 O 2.668270 2.261927 1.227598 2.392396 2.867924 18 C 1.513815 2.390597 3.663565 4.691991 5.977633 19 H 2.142148 3.341793 4.505126 5.658253 6.893934 20 H 2.161769 2.657642 3.949732 4.798758 6.108704 21 H 2.161973 2.658089 3.953387 4.800603 6.117076 22 H 1.091276 2.073522 2.660228 3.986619 5.007284 23 H 1.091148 2.073521 2.655356 3.984992 4.997633 6 7 8 9 10 6 N 0.000000 7 C 1.458680 0.000000 8 H 2.092041 1.088305 0.000000 9 H 2.098021 1.090995 1.772321 0.000000 10 H 2.116009 1.094688 1.774622 1.774637 0.000000 11 C 1.455828 2.485546 3.399448 2.722608 2.818723 12 H 2.098303 3.342294 4.124023 3.493220 3.843326 13 H 2.118671 3.035633 3.955421 3.454382 2.998268 14 H 2.082907 2.547688 3.576751 2.363495 2.826828 15 H 2.046660 2.561507 2.187834 3.426150 3.195358 16 H 2.767137 4.197056 4.596095 4.823220 4.627179 17 O 4.205468 5.066456 4.701475 5.904432 5.606973 18 C 7.115660 8.397482 8.399171 9.149144 8.828574 19 H 8.084101 9.319465 9.242838 10.091379 9.756171 20 H 7.169541 8.463353 8.556690 9.253499 8.773407 21 H 7.165130 8.515745 8.586822 9.164954 9.025309 22 H 6.275122 7.391930 7.164638 8.117471 7.982769 23 H 6.280697 7.332272 7.129107 8.217443 7.698503 11 12 13 14 15 11 C 0.000000 12 H 1.090328 0.000000 13 H 1.095319 1.776434 0.000000 14 H 1.088376 1.768683 1.775159 0.000000 15 H 3.384574 3.698032 3.820851 4.123661 0.000000 16 H 2.692512 2.263897 2.747152 3.750702 3.082429 17 O 5.154601 5.051754 5.391306 6.113248 2.538783 18 C 7.315746 6.764194 7.245354 8.367196 6.264762 19 H 8.361111 7.823999 8.300375 9.414877 7.073104 20 H 7.244559 6.750319 7.013594 8.307837 6.489312 21 H 7.233570 6.542968 7.246112 8.236690 6.511025 22 H 6.844502 6.375133 7.034350 7.849235 4.997176 23 H 6.856670 6.587541 6.796169 7.924165 4.969429 16 17 18 19 20 16 H 0.000000 17 O 3.309932 0.000000 18 C 4.623994 4.152128 0.000000 19 H 5.675354 4.772683 1.092269 0.000000 20 H 4.590293 4.579718 1.091703 1.769243 0.000000 21 H 4.587315 4.584484 1.091697 1.769196 1.773230 22 H 4.370186 2.628844 2.167629 2.502191 3.076173 23 H 4.373912 2.620917 2.167705 2.502022 2.516301 21 22 23 21 H 0.000000 22 H 2.516144 0.000000 23 H 3.076322 1.766223 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280154 -0.253773 0.005153 2 8 0 -1.974832 0.366251 0.013844 3 6 0 -0.898246 -0.468044 -0.029016 4 6 0 0.340011 0.272023 -0.017877 5 6 0 1.529746 -0.397219 -0.038882 6 7 0 2.761944 0.128364 -0.080351 7 6 0 3.935547 -0.710259 0.136708 8 1 0 3.669274 -1.755339 -0.009285 9 1 0 4.719064 -0.443885 -0.574217 10 1 0 4.327879 -0.585177 1.150992 11 6 0 2.963586 1.569819 -0.048968 12 1 0 2.288922 2.059195 -0.751929 13 1 0 2.786101 1.978566 0.951606 14 1 0 3.988293 1.791673 -0.341063 15 1 0 1.498804 -1.481332 -0.033725 16 1 0 0.280863 1.349837 0.016015 17 8 0 -1.031256 -1.687555 -0.074807 18 6 0 -4.315635 0.848815 0.066073 19 1 0 -5.315999 0.410294 0.061248 20 1 0 -4.206759 1.440270 0.977195 21 1 0 -4.231281 1.515523 -0.794269 22 1 0 -3.381556 -0.850301 -0.903008 23 1 0 -3.357641 -0.925606 0.861447 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8726250 0.4814268 0.4333034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3274896617 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.10D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000049 -0.000038 -0.000090 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1745 1350. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1498 54. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -479.934292317 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000651883 0.000321912 0.000040448 2 8 -0.000366262 0.000480456 0.000291230 3 6 -0.002142738 -0.004429929 -0.001207520 4 6 0.002560672 0.000524535 0.000341760 5 6 -0.002937666 -0.000154910 -0.000067911 6 7 0.002696918 0.000777869 0.000270486 7 6 -0.001175259 0.000743372 -0.000338037 8 1 0.000042588 -0.000092838 0.000125730 9 1 0.000236579 -0.000138354 -0.000151861 10 1 0.000251215 -0.000078371 0.000137688 11 6 -0.000275108 -0.001031458 0.000011724 12 1 -0.000059453 0.000118033 -0.000060537 13 1 -0.000081361 0.000237009 0.000088788 14 1 0.000124986 0.000113898 0.000022310 15 1 -0.000200793 -0.000036699 -0.000042594 16 1 -0.000127537 0.000033123 0.000002886 17 8 0.000665619 0.002970502 0.000550492 18 6 -0.000015977 -0.000096821 0.000004330 19 1 0.000003242 0.000020022 -0.000003121 20 1 0.000037416 0.000070554 -0.000020120 21 1 0.000042650 0.000066423 0.000021839 22 1 0.000050431 -0.000208083 0.000022559 23 1 0.000017956 -0.000210243 -0.000040570 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429929 RMS 0.000959174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003044598 RMS 0.000470691 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.70D-05 DEPred=-4.39D-05 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 2.5227D-01 2.2488D-01 Trust test= 6.16D-01 RLast= 7.50D-02 DXMaxT set to 2.25D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00389 0.00578 0.01018 0.01146 0.01167 Eigenvalues --- 0.01353 0.02051 0.02185 0.02258 0.02498 Eigenvalues --- 0.02688 0.05373 0.05649 0.05841 0.05855 Eigenvalues --- 0.07359 0.07401 0.07455 0.07597 0.07656 Eigenvalues --- 0.11346 0.13624 0.15866 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16034 0.16152 0.16284 0.21980 0.22004 Eigenvalues --- 0.22362 0.24282 0.24789 0.25064 0.25173 Eigenvalues --- 0.27978 0.30942 0.33919 0.33958 0.34521 Eigenvalues --- 0.34549 0.34599 0.34609 0.34612 0.34624 Eigenvalues --- 0.34701 0.34852 0.34930 0.35398 0.35985 Eigenvalues --- 0.37763 0.38157 0.40460 0.41406 0.53096 Eigenvalues --- 0.53797 0.54227 1.00359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.41365344D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68236 0.20507 0.17419 -0.06163 Iteration 1 RMS(Cart)= 0.00567324 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73088 -0.00070 -0.00038 -0.00093 -0.00131 2.72957 R2 2.86069 -0.00000 -0.00010 0.00015 0.00005 2.86075 R3 2.06221 0.00009 0.00006 0.00013 0.00019 2.06241 R4 2.06197 0.00010 0.00009 0.00014 0.00023 2.06220 R5 2.57511 -0.00005 -0.00019 0.00016 -0.00003 2.57508 R6 2.72612 0.00143 0.00099 0.00286 0.00385 2.72998 R7 2.31982 -0.00304 -0.00083 -0.00233 -0.00317 2.31665 R8 2.57987 -0.00142 -0.00067 -0.00221 -0.00289 2.57698 R9 2.04084 0.00004 -0.00007 0.00011 0.00003 2.04088 R10 2.53270 0.00187 0.00115 0.00277 0.00392 2.53662 R11 2.04953 0.00004 -0.00002 0.00013 0.00011 2.04965 R12 2.75651 -0.00080 -0.00037 -0.00135 -0.00172 2.75479 R13 2.75112 -0.00060 -0.00038 -0.00111 -0.00149 2.74963 R14 2.05660 0.00006 0.00005 0.00018 0.00022 2.05682 R15 2.06168 0.00024 0.00001 0.00045 0.00046 2.06214 R16 2.06866 0.00021 0.00020 0.00054 0.00074 2.06940 R17 2.06042 0.00013 -0.00003 0.00028 0.00025 2.06067 R18 2.06985 0.00018 0.00019 0.00045 0.00063 2.07049 R19 2.05673 0.00014 0.00010 0.00029 0.00039 2.05712 R20 2.06409 -0.00001 -0.00009 0.00013 0.00003 2.06412 R21 2.06302 0.00003 0.00003 0.00000 0.00003 2.06305 R22 2.06301 0.00003 0.00003 0.00000 0.00004 2.06304 A1 1.88085 -0.00022 -0.00025 -0.00012 -0.00038 1.88047 A2 1.90019 0.00003 -0.00017 0.00024 0.00006 1.90025 A3 1.90032 0.00006 -0.00013 0.00025 0.00012 1.90045 A4 1.94773 0.00017 0.00027 0.00056 0.00083 1.94856 A5 1.94797 0.00015 0.00023 0.00054 0.00077 1.94874 A6 1.88590 -0.00018 0.00004 -0.00145 -0.00141 1.88449 A7 2.03840 -0.00078 -0.00068 -0.00179 -0.00247 2.03593 A8 1.94315 -0.00029 -0.00081 -0.00032 -0.00110 1.94205 A9 2.12208 0.00053 0.00049 0.00150 0.00202 2.12410 A10 2.21795 -0.00024 0.00024 -0.00118 -0.00091 2.21704 A11 2.09027 -0.00067 -0.00039 -0.00214 -0.00252 2.08774 A12 2.05468 0.00021 -0.00046 0.00061 0.00015 2.05483 A13 2.13820 0.00046 0.00085 0.00152 0.00237 2.14058 A14 2.22616 0.00013 0.00009 0.00045 0.00054 2.22670 A15 2.05451 -0.00027 0.00037 -0.00145 -0.00108 2.05343 A16 2.00244 0.00014 -0.00046 0.00099 0.00053 2.00297 A17 2.10556 0.00001 -0.00109 -0.00008 -0.00116 2.10440 A18 2.11175 -0.00030 -0.00077 -0.00096 -0.00171 2.11004 A19 2.04272 0.00030 -0.00014 0.00077 0.00065 2.04336 A20 1.91269 0.00002 -0.00002 0.00001 -0.00001 1.91268 A21 1.91822 0.00021 0.00007 0.00075 0.00083 1.91905 A22 1.93964 0.00025 0.00063 0.00137 0.00200 1.94164 A23 1.89944 -0.00013 -0.00026 -0.00075 -0.00101 1.89843 A24 1.89833 -0.00018 -0.00024 -0.00096 -0.00119 1.89714 A25 1.89492 -0.00018 -0.00020 -0.00050 -0.00070 1.89422 A26 1.92282 0.00002 -0.00009 -0.00006 -0.00015 1.92267 A27 1.94630 0.00021 0.00031 0.00106 0.00138 1.94768 A28 1.90334 0.00009 0.00029 0.00035 0.00064 1.90397 A29 1.89779 -0.00016 -0.00016 -0.00084 -0.00100 1.89679 A30 1.89447 -0.00006 -0.00021 -0.00025 -0.00046 1.89401 A31 1.89827 -0.00012 -0.00016 -0.00030 -0.00046 1.89782 A32 1.91121 0.00004 -0.00021 0.00082 0.00061 1.91182 A33 1.93903 0.00001 0.00009 -0.00023 -0.00014 1.93889 A34 1.93932 -0.00000 0.00005 -0.00025 -0.00020 1.93913 A35 1.88866 0.00000 0.00006 0.00016 0.00022 1.88887 A36 1.88859 0.00001 0.00006 0.00016 0.00022 1.88881 A37 1.89563 -0.00006 -0.00005 -0.00065 -0.00070 1.89493 D1 3.13568 0.00000 0.00081 0.00042 0.00123 3.13691 D2 -1.03222 0.00009 0.00088 0.00116 0.00204 -1.03018 D3 1.02002 -0.00008 0.00076 -0.00030 0.00045 1.02047 D4 -3.14132 -0.00001 -0.00003 -0.00006 -0.00009 -3.14141 D5 -1.05609 0.00002 -0.00003 0.00052 0.00049 -1.05560 D6 1.05653 -0.00004 0.00000 -0.00063 -0.00062 1.05591 D7 1.05652 -0.00000 0.00019 -0.00060 -0.00041 1.05611 D8 -3.14143 0.00003 0.00018 -0.00002 0.00016 -3.14127 D9 -1.02881 -0.00003 0.00022 -0.00117 -0.00095 -1.02977 D10 -1.05567 0.00001 -0.00021 0.00049 0.00028 -1.05539 D11 1.02956 0.00004 -0.00021 0.00107 0.00086 1.03042 D12 -3.14101 -0.00003 -0.00018 -0.00008 -0.00026 -3.14126 D13 3.13955 0.00028 0.00332 0.00044 0.00375 -3.13989 D14 0.00183 -0.00023 -0.00286 0.00007 -0.00279 -0.00096 D15 3.12694 -0.00026 -0.00318 0.00085 -0.00233 3.12462 D16 -0.00539 -0.00025 -0.00349 0.00089 -0.00261 -0.00800 D17 -0.01879 0.00029 0.00341 0.00125 0.00466 -0.01413 D18 3.13206 0.00030 0.00310 0.00128 0.00438 3.13644 D19 3.09669 0.00003 -0.00095 0.00054 -0.00041 3.09628 D20 -0.03115 0.00004 -0.00021 0.00091 0.00070 -0.03046 D21 -0.05462 0.00002 -0.00063 0.00050 -0.00013 -0.05475 D22 3.10072 0.00002 0.00011 0.00087 0.00098 3.10170 D23 2.95341 0.00004 -0.00636 -0.00176 -0.00811 2.94531 D24 0.04815 -0.00005 0.00325 -0.00052 0.00272 0.05087 D25 -0.20158 0.00003 -0.00707 -0.00213 -0.00920 -0.21078 D26 -3.10685 -0.00006 0.00253 -0.00090 0.00163 -3.10521 D27 0.32468 -0.00010 0.01001 -0.00180 0.00821 0.33290 D28 2.41127 -0.00012 0.00972 -0.00225 0.00747 2.41874 D29 -1.77393 -0.00005 0.00992 -0.00149 0.00843 -1.76550 D30 -3.04419 -0.00009 0.00070 -0.00321 -0.00252 -3.04671 D31 -0.95761 -0.00012 0.00040 -0.00365 -0.00326 -0.96087 D32 1.14038 -0.00004 0.00060 -0.00290 -0.00230 1.13808 D33 -0.81739 -0.00000 -0.00342 -0.00197 -0.00538 -0.82277 D34 1.29163 -0.00005 -0.00347 -0.00236 -0.00583 1.28579 D35 -2.89493 -0.00000 -0.00329 -0.00184 -0.00512 -2.90005 D36 2.55234 -0.00006 0.00598 -0.00068 0.00530 2.55765 D37 -1.62182 -0.00010 0.00593 -0.00107 0.00485 -1.61697 D38 0.47480 -0.00005 0.00611 -0.00055 0.00557 0.48037 Item Value Threshold Converged? Maximum Force 0.003045 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.018753 0.001800 NO RMS Displacement 0.005675 0.001200 NO Predicted change in Energy=-2.205237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010212 0.002014 -0.011087 2 8 0 1.293498 0.623815 -0.002598 3 6 0 2.369309 -0.211353 -0.047373 4 6 0 3.609213 0.529841 -0.031246 5 6 0 4.796040 -0.141498 -0.050562 6 7 0 6.031799 0.381305 -0.088126 7 6 0 7.200125 -0.460077 0.140317 8 1 0 6.932644 -1.504421 -0.009568 9 1 0 7.992238 -0.196130 -0.562311 10 1 0 7.583635 -0.338602 1.158829 11 6 0 6.235210 1.821558 -0.050137 12 1 0 5.565884 2.314402 -0.755980 13 1 0 6.051385 2.228494 0.950396 14 1 0 7.262187 2.043695 -0.334722 15 1 0 4.761261 -1.225565 -0.048509 16 1 0 3.550035 1.607607 0.004585 17 8 0 2.237876 -1.429405 -0.091593 18 6 0 -1.047036 1.103358 0.050213 19 1 0 -2.047155 0.664232 0.045507 20 1 0 -0.938235 1.695063 0.961204 21 1 0 -0.963118 1.770536 -0.809831 22 1 0 -0.110621 -0.595294 -0.918967 23 1 0 -0.086292 -0.670762 0.844750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444426 0.000000 3 C 2.389343 1.362673 0.000000 4 C 3.657765 2.317799 1.444642 0.000000 5 C 4.808556 3.585500 2.427739 1.363681 0.000000 6 N 6.054394 4.745274 3.710355 2.427801 1.342324 7 C 7.226715 6.006954 4.840855 3.728809 2.432602 8 H 7.104407 6.027388 4.743151 3.896650 2.534623 9 H 8.023859 6.771905 5.646479 4.474368 3.237368 10 H 7.690984 6.468461 5.353533 4.238691 3.045022 11 C 6.505195 5.085014 4.367828 2.926559 2.434091 12 H 6.082339 4.656067 4.135173 2.745626 2.668655 13 H 6.528753 5.110840 4.528363 3.132610 2.862633 14 H 7.560488 6.144234 5.395189 3.965863 3.307219 15 H 4.926997 3.930355 2.598088 2.099753 1.084627 16 H 3.905577 2.461678 2.169200 1.079985 2.148241 17 O 2.666335 2.261743 1.225921 2.392248 2.864365 18 C 1.513843 2.389739 3.661885 4.692144 5.975062 19 H 2.142632 3.341243 4.503379 5.658485 6.891135 20 H 2.161709 2.656523 3.948606 4.798123 6.105615 21 H 2.161872 2.656860 3.951492 4.801222 6.115575 22 H 1.091378 2.073043 2.656527 3.986370 5.003537 23 H 1.091271 2.073101 2.652719 3.983162 4.991881 6 7 8 9 10 6 N 0.000000 7 C 1.457771 0.000000 8 H 2.091329 1.088424 0.000000 9 H 2.098000 1.091236 1.771974 0.000000 10 H 2.116921 1.095081 1.774281 1.774704 0.000000 11 C 1.455042 2.484591 3.398558 2.724065 2.818890 12 H 2.097611 3.342428 4.124145 3.496780 3.843988 13 H 2.119203 3.033850 3.953834 3.454561 2.996868 14 H 2.082836 2.549194 3.578192 2.366767 2.830082 15 H 2.048870 2.563140 2.189562 3.429715 3.195335 16 H 2.769759 4.197249 4.596408 4.827837 4.624926 17 O 4.203871 5.061353 4.696083 5.903831 5.597369 18 C 7.116910 8.394529 8.395200 9.152723 8.820248 19 H 8.085011 9.315860 9.238121 10.094507 9.746655 20 H 7.169967 8.458805 8.551598 9.254785 8.763396 21 H 7.167962 8.515688 8.585384 9.172101 9.020591 22 H 6.274820 7.388327 7.159686 8.120520 7.974002 23 H 6.277590 7.323421 7.119713 8.213875 7.683538 11 12 13 14 15 11 C 0.000000 12 H 1.090461 0.000000 13 H 1.095653 1.776179 0.000000 14 H 1.088584 1.768667 1.775309 0.000000 15 H 3.384891 3.698554 3.820046 4.126089 0.000000 16 H 2.694241 2.267525 2.745325 3.753048 3.081680 17 O 5.152587 5.053033 5.385983 6.112711 2.531970 18 C 7.318264 6.771063 7.243193 8.371117 6.258589 19 H 8.363379 7.830952 8.297715 9.418669 7.066448 20 H 7.245490 6.755432 7.009953 8.309505 6.483350 21 H 7.238484 6.551836 7.246473 8.243541 6.505747 22 H 6.845846 6.380878 7.031259 7.852636 4.989005 23 H 6.853749 6.589434 6.788809 7.922094 4.960291 16 17 18 19 20 16 H 0.000000 17 O 3.309752 0.000000 18 C 4.624869 4.150380 0.000000 19 H 5.676281 4.771122 1.092287 0.000000 20 H 4.589916 4.578030 1.091721 1.769411 0.000000 21 H 4.588939 4.582778 1.091716 1.769363 1.772816 22 H 4.371055 2.625972 2.168318 2.503354 3.076641 23 H 4.372610 2.618022 2.168368 2.503194 2.517239 21 22 23 21 H 0.000000 22 H 2.517104 0.000000 23 H 3.076751 1.765499 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278568 -0.254670 0.007662 2 8 0 -1.975186 0.367860 0.012187 3 6 0 -0.899019 -0.466784 -0.033757 4 6 0 0.340509 0.275115 -0.021633 5 6 0 1.527660 -0.395601 -0.042628 6 7 0 2.763039 0.127823 -0.083845 7 6 0 3.932353 -0.712559 0.143224 8 1 0 3.665106 -1.757283 -0.004419 9 1 0 4.722704 -0.449272 -0.561632 10 1 0 4.318133 -0.589286 1.160661 11 6 0 2.965740 1.568245 -0.048568 12 1 0 2.294523 2.059620 -0.753638 13 1 0 2.783987 1.976639 0.951751 14 1 0 3.991937 1.790503 -0.335856 15 1 0 1.493485 -1.479682 -0.038808 16 1 0 0.280816 1.352903 0.012656 17 8 0 -1.029878 -1.684977 -0.075778 18 6 0 -4.315858 0.846198 0.069628 19 1 0 -5.315741 0.406515 0.067902 20 1 0 -4.205293 1.439381 0.979443 21 1 0 -4.234284 1.512080 -0.791645 22 1 0 -3.380730 -0.853448 -0.899054 23 1 0 -3.352310 -0.926153 0.864718 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8769149 0.4815534 0.4334992 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4217862438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.14D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000051 0.000028 0.000066 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9991875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1604 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1498 53. Error on total polarization charges = 0.01394 SCF Done: E(RB3LYP) = -479.934319413 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193526 0.000217420 0.000015989 2 8 -0.000125352 0.000124737 0.000010023 3 6 -0.000786408 -0.001959095 -0.000135595 4 6 0.001045639 0.000424928 0.000041291 5 6 -0.000917786 -0.000066778 -0.000173404 6 7 0.001077659 0.000199131 0.000456657 7 6 -0.000613659 0.000316094 -0.000306131 8 1 0.000035077 -0.000057622 0.000108876 9 1 0.000112196 -0.000087114 -0.000081902 10 1 0.000101291 0.000009299 0.000013353 11 6 -0.000195312 -0.000498863 -0.000019727 12 1 -0.000021602 0.000098962 -0.000043146 13 1 -0.000039403 0.000103378 0.000012262 14 1 0.000033076 0.000045078 0.000041631 15 1 -0.000005317 0.000008910 -0.000003107 16 1 -0.000077598 0.000011092 -0.000015485 17 8 0.000221086 0.001309111 0.000089287 18 6 -0.000061484 -0.000109128 -0.000003323 19 1 0.000029378 0.000028791 -0.000000714 20 1 0.000020793 0.000027483 0.000003907 21 1 0.000021947 0.000027245 -0.000003875 22 1 -0.000023761 -0.000085302 0.000001081 23 1 -0.000023988 -0.000087757 -0.000007946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959095 RMS 0.000397587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327841 RMS 0.000188127 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.71D-05 DEPred=-2.21D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 3.7820D-01 8.1474D-02 Trust test= 1.23D+00 RLast= 2.72D-02 DXMaxT set to 2.25D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00283 0.00578 0.01017 0.01137 0.01160 Eigenvalues --- 0.01350 0.02053 0.02184 0.02262 0.02499 Eigenvalues --- 0.02679 0.05370 0.05638 0.05815 0.05836 Eigenvalues --- 0.07384 0.07407 0.07429 0.07609 0.07655 Eigenvalues --- 0.11345 0.13624 0.15334 0.15935 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16189 0.16625 0.21202 0.22008 Eigenvalues --- 0.22038 0.23878 0.24252 0.24876 0.25761 Eigenvalues --- 0.28739 0.30984 0.33305 0.33957 0.34355 Eigenvalues --- 0.34550 0.34598 0.34601 0.34612 0.34659 Eigenvalues --- 0.34691 0.34746 0.34932 0.35265 0.35471 Eigenvalues --- 0.35992 0.37797 0.38196 0.42027 0.51378 Eigenvalues --- 0.53872 0.54592 0.89268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.47501144D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.14616 -0.34434 -0.33576 -0.17374 Iteration 1 RMS(Cart)= 0.01048369 RMS(Int)= 0.00012812 Iteration 2 RMS(Cart)= 0.00014327 RMS(Int)= 0.00005790 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72957 -0.00015 -0.00157 0.00068 -0.00089 2.72868 R2 2.86075 -0.00002 0.00035 -0.00030 0.00005 2.86080 R3 2.06241 0.00005 0.00008 0.00011 0.00018 2.06259 R4 2.06220 0.00005 0.00003 0.00012 0.00014 2.06235 R5 2.57508 0.00007 0.00002 0.00023 0.00025 2.57533 R6 2.72998 0.00072 0.00081 0.00084 0.00165 2.73163 R7 2.31665 -0.00133 -0.00138 -0.00028 -0.00166 2.31500 R8 2.57698 -0.00041 -0.00186 0.00090 -0.00096 2.57602 R9 2.04088 0.00001 0.00023 -0.00008 0.00015 2.04103 R10 2.53662 0.00049 0.00155 -0.00128 0.00027 2.53690 R11 2.04965 -0.00001 0.00024 -0.00023 0.00001 2.04966 R12 2.75479 -0.00044 -0.00097 -0.00081 -0.00178 2.75301 R13 2.74963 -0.00028 -0.00079 -0.00031 -0.00110 2.74854 R14 2.05682 0.00003 -0.00001 0.00002 0.00001 2.05684 R15 2.06214 0.00011 0.00060 0.00009 0.00070 2.06283 R16 2.06940 0.00005 0.00035 -0.00030 0.00005 2.06946 R17 2.06067 0.00009 0.00026 0.00019 0.00045 2.06112 R18 2.07049 0.00006 0.00022 -0.00014 0.00008 2.07056 R19 2.05712 0.00003 0.00030 -0.00018 0.00013 2.05725 R20 2.06412 -0.00004 0.00035 -0.00036 -0.00001 2.06412 R21 2.06305 0.00002 -0.00006 0.00011 0.00005 2.06311 R22 2.06304 0.00002 -0.00006 0.00011 0.00005 2.06309 A1 1.88047 -0.00006 -0.00050 0.00024 -0.00026 1.88022 A2 1.90025 0.00003 -0.00011 0.00048 0.00038 1.90063 A3 1.90045 0.00003 0.00003 0.00041 0.00044 1.90089 A4 1.94856 0.00003 0.00104 -0.00068 0.00036 1.94891 A5 1.94874 0.00003 0.00106 -0.00063 0.00043 1.94917 A6 1.88449 -0.00006 -0.00155 0.00023 -0.00132 1.88317 A7 2.03593 -0.00004 -0.00369 0.00259 -0.00110 2.03483 A8 1.94205 -0.00015 0.00069 -0.00083 -0.00019 1.94186 A9 2.12410 0.00017 0.00141 -0.00046 0.00090 2.12500 A10 2.21704 -0.00002 -0.00195 0.00129 -0.00071 2.21632 A11 2.08774 -0.00025 -0.00245 0.00040 -0.00206 2.08569 A12 2.05483 0.00004 0.00198 -0.00090 0.00109 2.05591 A13 2.14058 0.00020 0.00046 0.00050 0.00096 2.14154 A14 2.22670 0.00002 0.00058 -0.00041 0.00017 2.22687 A15 2.05343 -0.00002 -0.00316 0.00188 -0.00128 2.05215 A16 2.00297 -0.00000 0.00260 -0.00147 0.00113 2.00411 A17 2.10440 0.00002 0.00254 0.00044 0.00267 2.10707 A18 2.11004 -0.00023 0.00114 -0.00066 0.00017 2.11020 A19 2.04336 0.00023 0.00084 0.00150 0.00201 2.04537 A20 1.91268 0.00007 -0.00075 0.00096 0.00021 1.91289 A21 1.91905 0.00012 0.00103 0.00065 0.00169 1.92073 A22 1.94164 0.00005 0.00093 -0.00099 -0.00006 1.94158 A23 1.89843 -0.00007 -0.00040 0.00005 -0.00035 1.89808 A24 1.89714 -0.00009 -0.00068 -0.00029 -0.00097 1.89617 A25 1.89422 -0.00008 -0.00016 -0.00040 -0.00056 1.89366 A26 1.92267 0.00007 -0.00062 0.00109 0.00046 1.92313 A27 1.94768 0.00009 0.00062 -0.00008 0.00054 1.94822 A28 1.90397 0.00003 0.00027 -0.00001 0.00026 1.90424 A29 1.89679 -0.00009 -0.00056 -0.00030 -0.00087 1.89592 A30 1.89401 -0.00004 0.00018 -0.00021 -0.00004 1.89397 A31 1.89782 -0.00006 0.00013 -0.00052 -0.00039 1.89742 A32 1.91182 0.00003 0.00077 -0.00008 0.00070 1.91252 A33 1.93889 -0.00001 -0.00015 -0.00008 -0.00023 1.93866 A34 1.93913 -0.00001 -0.00013 -0.00008 -0.00021 1.93892 A35 1.88887 0.00000 0.00014 0.00002 0.00016 1.88903 A36 1.88881 0.00000 0.00014 0.00002 0.00015 1.88896 A37 1.89493 -0.00001 -0.00077 0.00020 -0.00056 1.89436 D1 3.13691 -0.00000 -0.00092 -0.00054 -0.00147 3.13544 D2 -1.03018 0.00002 -0.00003 -0.00094 -0.00097 -1.03115 D3 1.02047 -0.00002 -0.00193 -0.00016 -0.00209 1.01838 D4 -3.14141 -0.00000 -0.00014 -0.00001 -0.00015 -3.14156 D5 -1.05560 0.00001 0.00044 -0.00009 0.00035 -1.05524 D6 1.05591 -0.00002 -0.00073 0.00007 -0.00066 1.05525 D7 1.05611 -0.00002 -0.00031 -0.00036 -0.00066 1.05545 D8 -3.14127 -0.00000 0.00027 -0.00043 -0.00016 -3.14142 D9 -1.02977 -0.00003 -0.00089 -0.00028 -0.00117 -1.03094 D10 -1.05539 0.00002 0.00022 0.00027 0.00048 -1.05491 D11 1.03042 0.00003 0.00079 0.00019 0.00099 1.03141 D12 -3.14126 0.00000 -0.00037 0.00035 -0.00003 -3.14129 D13 -3.13989 0.00003 0.00024 0.00052 0.00077 -3.13912 D14 -0.00096 -0.00001 0.00007 0.00028 0.00035 -0.00061 D15 3.12462 -0.00001 0.00076 0.00001 0.00077 3.12539 D16 -0.00800 -0.00001 0.00183 -0.00041 0.00143 -0.00657 D17 -0.01413 0.00003 0.00094 0.00027 0.00121 -0.01292 D18 3.13644 0.00003 0.00201 -0.00014 0.00187 3.13831 D19 3.09628 0.00002 0.00310 0.00035 0.00344 3.09972 D20 -0.03046 0.00002 0.00129 0.00037 0.00166 -0.02879 D21 -0.05475 0.00002 0.00197 0.00078 0.00275 -0.05200 D22 3.10170 0.00002 0.00017 0.00080 0.00097 3.10267 D23 2.94531 0.00007 0.01037 0.00543 0.01585 2.96116 D24 0.05087 -0.00003 -0.00793 -0.00090 -0.00888 0.04199 D25 -0.21078 0.00007 0.01208 0.00544 0.01757 -0.19320 D26 -3.10521 -0.00003 -0.00622 -0.00090 -0.00716 -3.11238 D27 0.33290 -0.00011 -0.02309 -0.01280 -0.03589 0.29700 D28 2.41874 -0.00009 -0.02341 -0.01174 -0.03515 2.38359 D29 -1.76550 -0.00008 -0.02233 -0.01244 -0.03478 -1.80027 D30 -3.04671 -0.00008 -0.00532 -0.00699 -0.01230 -3.05901 D31 -0.96087 -0.00005 -0.00564 -0.00592 -0.01156 -0.97243 D32 1.13808 -0.00004 -0.00457 -0.00663 -0.01119 1.12689 D33 -0.82277 0.00001 0.00423 -0.00097 0.00325 -0.81953 D34 1.28579 -0.00000 0.00351 -0.00066 0.00283 1.28862 D35 -2.90005 -0.00000 0.00423 -0.00135 0.00286 -2.89719 D36 2.55765 -0.00006 -0.01380 -0.00696 -0.02075 2.53690 D37 -1.61697 -0.00007 -0.01453 -0.00665 -0.02117 -1.63814 D38 0.48037 -0.00007 -0.01381 -0.00735 -0.02114 0.45923 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.050920 0.001800 NO RMS Displacement 0.010476 0.001200 NO Predicted change in Energy=-1.225589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009738 0.001471 -0.013204 2 8 0 1.292428 0.625386 -0.003279 3 6 0 2.368974 -0.209203 -0.045076 4 6 0 3.608975 0.533484 -0.026784 5 6 0 4.794574 -0.139048 -0.043961 6 7 0 6.031331 0.382146 -0.075764 7 6 0 7.200268 -0.461579 0.134152 8 1 0 6.924807 -1.506346 0.002757 9 1 0 7.978109 -0.210095 -0.589257 10 1 0 7.607933 -0.331141 1.142149 11 6 0 6.236384 1.821732 -0.044007 12 1 0 5.570338 2.312561 -0.754706 13 1 0 6.049125 2.234363 0.953598 14 1 0 7.264808 2.041446 -0.325482 15 1 0 4.757061 -1.223031 -0.043440 16 1 0 3.549998 1.611328 0.009463 17 8 0 2.239616 -1.426635 -0.088210 18 6 0 -1.048321 1.101259 0.046910 19 1 0 -2.048071 0.661318 0.040989 20 1 0 -0.941006 1.693253 0.957922 21 1 0 -0.963859 1.768816 -0.812820 22 1 0 -0.108264 -0.596611 -0.920898 23 1 0 -0.085800 -0.672059 0.842139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443954 0.000000 3 C 2.388235 1.362805 0.000000 4 C 3.657637 2.318489 1.445518 0.000000 5 C 4.806465 3.584835 2.426616 1.363173 0.000000 6 N 6.053374 4.745695 3.709919 2.427573 1.342468 7 C 7.226363 6.008574 4.841201 3.730072 2.433744 8 H 7.096596 6.022293 4.737139 3.893137 2.531714 9 H 8.011386 6.763116 5.635472 4.467507 3.230680 10 H 7.711964 6.489419 5.373181 4.255073 3.059207 11 C 6.506023 5.086807 4.368245 2.926287 2.433818 12 H 6.085081 4.659584 4.136618 2.746258 2.667837 13 H 6.529191 5.111809 4.529005 3.131848 2.863931 14 H 7.561616 6.146411 5.395669 3.965890 3.306941 15 H 4.921655 3.927078 2.594381 2.098505 1.084632 16 H 3.906901 2.463507 2.170743 1.080065 2.148404 17 O 2.665465 2.261674 1.225045 2.391858 2.861408 18 C 1.513870 2.389158 3.661103 4.692356 5.973780 19 H 2.143160 3.340985 4.502832 5.658896 6.889818 20 H 2.161590 2.655649 3.947316 4.797607 6.103931 21 H 2.161768 2.655865 3.950919 4.801532 6.114789 22 H 1.091476 2.072978 2.655910 3.986781 5.001621 23 H 1.091347 2.073066 2.650905 3.982427 4.988720 6 7 8 9 10 6 N 0.000000 7 C 1.456829 0.000000 8 H 2.090662 1.088430 0.000000 9 H 2.098660 1.091605 1.772059 0.000000 10 H 2.116073 1.095109 1.773692 1.774669 0.000000 11 C 1.454463 2.484819 3.398855 2.731159 2.814778 12 H 2.097612 3.338052 4.122182 3.491208 3.839142 13 H 2.119106 3.043802 3.957755 3.475163 3.007864 14 H 2.082570 2.545695 3.579129 2.376513 2.810844 15 H 2.049733 2.565270 2.186670 3.420396 3.213809 16 H 2.770409 4.199639 4.594483 4.825373 4.639289 17 O 4.201065 5.058542 4.686752 5.887387 5.615401 18 C 7.117137 8.395790 8.388821 9.143347 8.842062 19 H 8.085067 9.316724 9.231076 10.083693 9.769132 20 H 7.169448 8.461810 8.545219 9.250249 8.787290 21 H 7.169294 8.516125 8.580378 9.161051 9.039211 22 H 6.274300 7.385527 7.151562 8.102396 7.991642 23 H 6.274805 7.323410 7.109796 8.202984 7.707124 11 12 13 14 15 11 C 0.000000 12 H 1.090698 0.000000 13 H 1.095694 1.775853 0.000000 14 H 1.088650 1.768888 1.775147 0.000000 15 H 3.385111 3.696989 3.823231 4.126155 0.000000 16 H 2.695144 2.271003 2.743210 3.754598 3.081135 17 O 5.150534 5.051685 5.385224 6.110355 2.526062 18 C 7.320811 6.776171 7.244291 8.374410 6.254034 19 H 8.365762 7.835808 8.298911 9.421718 7.061708 20 H 7.248123 6.761230 7.011045 8.312866 6.478843 21 H 7.241365 6.557039 7.246993 8.247592 6.501693 22 H 6.846304 6.382588 7.031472 7.853410 4.983344 23 H 6.853777 6.591644 6.789479 7.921987 4.953900 16 17 18 19 20 16 H 0.000000 17 O 3.309964 0.000000 18 C 4.626673 4.149582 0.000000 19 H 5.678194 4.770796 1.092284 0.000000 20 H 4.590795 4.576510 1.091749 1.769534 0.000000 21 H 4.590844 4.582381 1.091743 1.769480 1.772500 22 H 4.373036 2.625804 2.168669 2.504089 3.076833 23 H 4.373355 2.615816 2.168753 2.504045 2.517833 21 22 23 21 H 0.000000 22 H 2.517731 0.000000 23 H 3.076970 1.764794 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278035 -0.255815 0.006044 2 8 0 -1.976167 0.368784 0.010702 3 6 0 -0.899317 -0.465354 -0.032233 4 6 0 0.340349 0.278005 -0.019310 5 6 0 1.526240 -0.393963 -0.038328 6 7 0 2.762630 0.127783 -0.074963 7 6 0 3.932607 -0.714845 0.133566 8 1 0 3.657304 -1.760061 0.005459 9 1 0 4.708215 -0.464689 -0.592695 10 1 0 4.343129 -0.581798 1.140062 11 6 0 2.967032 1.567545 -0.047229 12 1 0 2.298674 2.056340 -0.757158 13 1 0 2.782457 1.982457 0.949930 14 1 0 3.994522 1.787111 -0.332211 15 1 0 1.489287 -1.477961 -0.035118 16 1 0 0.280921 1.355902 0.014541 17 8 0 -1.028172 -1.682951 -0.072093 18 6 0 -4.317005 0.843585 0.066554 19 1 0 -5.316542 0.403122 0.064583 20 1 0 -4.207352 1.437802 0.975838 21 1 0 -4.235383 1.509135 -0.795004 22 1 0 -3.378886 -0.856108 -0.899935 23 1 0 -3.351266 -0.927344 0.863204 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8836457 0.4815131 0.4334840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4777587197 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.16D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000292 -0.000047 -0.000005 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1598 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1492 54. Error on total polarization charges = 0.01394 SCF Done: E(RB3LYP) = -479.934338073 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096708 0.000083774 -0.000005371 2 8 0.000014611 -0.000047761 -0.000000111 3 6 -0.000022474 -0.000489887 -0.000024483 4 6 0.000227091 0.000418519 0.000030806 5 6 -0.000127347 -0.000175712 -0.000025094 6 7 0.000340735 -0.000008613 0.000124360 7 6 -0.000225465 0.000040933 -0.000140456 8 1 0.000030853 -0.000018099 0.000072315 9 1 0.000041374 -0.000051057 -0.000021067 10 1 0.000027404 0.000043207 -0.000043398 11 6 -0.000112197 -0.000128928 0.000029672 12 1 0.000036306 0.000058239 -0.000033923 13 1 -0.000023230 0.000016125 -0.000010446 14 1 -0.000011756 0.000033904 0.000051934 15 1 0.000146784 0.000029015 -0.000000831 16 1 -0.000109354 -0.000054989 -0.000023547 17 8 -0.000076663 0.000281826 0.000015002 18 6 -0.000055110 -0.000066747 -0.000001130 19 1 0.000049243 0.000014663 -0.000001130 20 1 0.000000275 -0.000001822 0.000015812 21 1 0.000001572 -0.000001302 -0.000018588 22 1 -0.000029575 0.000014282 -0.000027791 23 1 -0.000026369 0.000010429 0.000037465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489887 RMS 0.000116354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306872 RMS 0.000078479 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.87D-05 DEPred=-1.23D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 3.7820D-01 2.3762D-01 Trust test= 1.52D+00 RLast= 7.92D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00151 0.00578 0.01020 0.01145 0.01177 Eigenvalues --- 0.01350 0.02054 0.02184 0.02262 0.02499 Eigenvalues --- 0.02675 0.05369 0.05652 0.05831 0.05838 Eigenvalues --- 0.07384 0.07421 0.07439 0.07607 0.07651 Eigenvalues --- 0.11378 0.13624 0.15112 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16025 0.16243 0.16981 0.21625 0.22012 Eigenvalues --- 0.22170 0.23835 0.24380 0.24892 0.26295 Eigenvalues --- 0.30063 0.31075 0.32861 0.33960 0.34206 Eigenvalues --- 0.34558 0.34600 0.34601 0.34612 0.34673 Eigenvalues --- 0.34706 0.34731 0.34932 0.35055 0.35448 Eigenvalues --- 0.36051 0.37783 0.38204 0.42380 0.51738 Eigenvalues --- 0.53724 0.57127 0.88613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.27058957D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27924 -1.29280 -0.20504 0.00975 0.38267 RFO-DIIS coefs: -0.17381 Iteration 1 RMS(Cart)= 0.01132910 RMS(Int)= 0.00013511 Iteration 2 RMS(Cart)= 0.00016342 RMS(Int)= 0.00002932 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72868 0.00011 -0.00149 0.00128 -0.00021 2.72847 R2 2.86080 -0.00003 -0.00007 0.00008 0.00002 2.86081 R3 2.06259 0.00002 0.00027 -0.00016 0.00011 2.06270 R4 2.06235 0.00002 0.00024 -0.00015 0.00009 2.06244 R5 2.57533 0.00012 0.00001 0.00045 0.00047 2.57579 R6 2.73163 0.00031 0.00216 -0.00151 0.00065 2.73228 R7 2.31500 -0.00027 -0.00230 0.00168 -0.00062 2.31438 R8 2.57602 0.00019 -0.00134 0.00166 0.00032 2.57634 R9 2.04103 -0.00005 0.00011 -0.00021 -0.00011 2.04092 R10 2.53690 0.00009 0.00071 -0.00118 -0.00047 2.53642 R11 2.04966 -0.00003 -0.00002 -0.00007 -0.00009 2.04957 R12 2.75301 -0.00013 -0.00231 0.00123 -0.00108 2.75193 R13 2.74854 -0.00004 -0.00149 0.00101 -0.00048 2.74805 R14 2.05684 0.00000 -0.00001 -0.00011 -0.00012 2.05672 R15 2.06283 0.00003 0.00082 -0.00026 0.00056 2.06339 R16 2.06946 -0.00003 0.00012 -0.00033 -0.00022 2.06924 R17 2.06112 0.00003 0.00047 -0.00017 0.00031 2.06143 R18 2.07056 0.00000 0.00015 -0.00026 -0.00011 2.07045 R19 2.05725 -0.00002 0.00020 -0.00022 -0.00002 2.05723 R20 2.06412 -0.00005 -0.00013 0.00007 -0.00006 2.06406 R21 2.06311 0.00001 0.00010 -0.00007 0.00003 2.06314 R22 2.06309 0.00001 0.00010 -0.00007 0.00003 2.06313 A1 1.88022 0.00005 -0.00071 0.00095 0.00024 1.88046 A2 1.90063 0.00000 0.00019 0.00000 0.00019 1.90082 A3 1.90089 -0.00000 0.00027 -0.00008 0.00019 1.90108 A4 1.94891 -0.00005 0.00072 -0.00091 -0.00020 1.94872 A5 1.94917 -0.00004 0.00080 -0.00090 -0.00011 1.94907 A6 1.88317 0.00003 -0.00126 0.00096 -0.00030 1.88287 A7 2.03483 0.00029 -0.00210 0.00251 0.00041 2.03524 A8 1.94186 -0.00015 -0.00093 0.00057 -0.00036 1.94150 A9 2.12500 -0.00005 0.00132 -0.00138 -0.00006 2.12494 A10 2.21632 0.00020 -0.00040 0.00081 0.00042 2.21674 A11 2.08569 0.00008 -0.00259 0.00213 -0.00046 2.08523 A12 2.05591 -0.00015 0.00094 -0.00113 -0.00018 2.05573 A13 2.14154 0.00008 0.00164 -0.00100 0.00064 2.14218 A14 2.22687 -0.00005 0.00021 -0.00049 -0.00028 2.22658 A15 2.05215 0.00017 -0.00112 0.00121 0.00009 2.05224 A16 2.00411 -0.00012 0.00093 -0.00072 0.00021 2.00431 A17 2.10707 0.00000 0.00268 0.00008 0.00260 2.10967 A18 2.11020 -0.00012 -0.00005 0.00041 0.00019 2.11039 A19 2.04537 0.00013 0.00225 -0.00073 0.00136 2.04673 A20 1.91289 0.00006 0.00011 0.00024 0.00035 1.91323 A21 1.92073 0.00007 0.00211 -0.00039 0.00172 1.92245 A22 1.94158 -0.00003 0.00020 -0.00099 -0.00079 1.94078 A23 1.89808 -0.00004 -0.00049 0.00042 -0.00007 1.89801 A24 1.89617 -0.00003 -0.00122 0.00060 -0.00062 1.89555 A25 1.89366 -0.00004 -0.00077 0.00016 -0.00061 1.89305 A26 1.92313 0.00008 0.00042 0.00027 0.00068 1.92382 A27 1.94822 -0.00001 0.00070 -0.00089 -0.00019 1.94803 A28 1.90424 0.00004 0.00057 -0.00013 0.00044 1.90468 A29 1.89592 -0.00003 -0.00103 0.00061 -0.00042 1.89550 A30 1.89397 -0.00005 -0.00015 0.00002 -0.00013 1.89384 A31 1.89742 -0.00003 -0.00055 0.00015 -0.00040 1.89703 A32 1.91252 -0.00001 0.00039 -0.00010 0.00029 1.91280 A33 1.93866 -0.00000 -0.00011 0.00000 -0.00011 1.93855 A34 1.93892 -0.00001 -0.00009 -0.00003 -0.00012 1.93880 A35 1.88903 0.00000 0.00023 -0.00018 0.00005 1.88908 A36 1.88896 0.00000 0.00022 -0.00019 0.00003 1.88899 A37 1.89436 0.00001 -0.00063 0.00050 -0.00013 1.89423 D1 3.13544 0.00000 -0.00129 0.00032 -0.00097 3.13447 D2 -1.03115 -0.00002 -0.00074 -0.00021 -0.00095 -1.03210 D3 1.01838 0.00002 -0.00199 0.00089 -0.00110 1.01728 D4 -3.14156 0.00000 -0.00018 0.00006 -0.00012 3.14151 D5 -1.05524 -0.00000 0.00029 -0.00023 0.00006 -1.05518 D6 1.05525 0.00000 -0.00065 0.00038 -0.00027 1.05498 D7 1.05545 -0.00001 -0.00038 -0.00000 -0.00039 1.05506 D8 -3.14142 -0.00001 0.00009 -0.00030 -0.00021 3.14155 D9 -1.03094 -0.00001 -0.00085 0.00032 -0.00054 -1.03147 D10 -1.05491 0.00001 0.00018 0.00004 0.00021 -1.05470 D11 1.03141 0.00000 0.00065 -0.00026 0.00039 1.03180 D12 -3.14129 0.00001 -0.00029 0.00036 0.00006 -3.14123 D13 -3.13912 0.00000 0.00053 -0.00034 0.00019 -3.13892 D14 -0.00061 0.00000 0.00106 -0.00048 0.00058 -0.00003 D15 3.12539 0.00001 0.00152 -0.00009 0.00143 3.12681 D16 -0.00657 -0.00000 0.00211 -0.00069 0.00141 -0.00516 D17 -0.01292 0.00001 0.00095 0.00006 0.00102 -0.01190 D18 3.13831 -0.00000 0.00154 -0.00054 0.00100 3.13931 D19 3.09972 0.00000 0.00388 -0.00069 0.00319 3.10291 D20 -0.02879 0.00001 0.00171 -0.00038 0.00133 -0.02747 D21 -0.05200 0.00002 0.00326 -0.00006 0.00320 -0.04880 D22 3.10267 0.00002 0.00108 0.00025 0.00134 3.10401 D23 2.96116 0.00003 0.01574 0.00044 0.01619 2.97735 D24 0.04199 0.00001 -0.00920 0.00183 -0.00738 0.03461 D25 -0.19320 0.00003 0.01785 0.00015 0.01801 -0.17519 D26 -3.11238 0.00001 -0.00709 0.00154 -0.00555 -3.11793 D27 0.29700 -0.00006 -0.03850 0.00031 -0.03820 0.25881 D28 2.38359 -0.00003 -0.03773 0.00074 -0.03701 2.34658 D29 -1.80027 -0.00005 -0.03717 0.00003 -0.03715 -1.83742 D30 -3.05901 -0.00007 -0.01473 -0.00089 -0.01561 -3.07463 D31 -0.97243 -0.00004 -0.01396 -0.00047 -0.01442 -0.98685 D32 1.12689 -0.00006 -0.01340 -0.00118 -0.01456 1.11233 D33 -0.81953 -0.00003 0.00194 -0.00280 -0.00088 -0.82040 D34 1.28862 -0.00002 0.00138 -0.00244 -0.00107 1.28755 D35 -2.89719 -0.00005 0.00152 -0.00290 -0.00139 -2.89859 D36 2.53690 -0.00004 -0.02225 -0.00155 -0.02378 2.51312 D37 -1.63814 -0.00003 -0.02280 -0.00118 -0.02398 -1.66211 D38 0.45923 -0.00005 -0.02267 -0.00164 -0.02430 0.43493 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.055732 0.001800 NO RMS Displacement 0.011328 0.001200 NO Predicted change in Energy=-6.358550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010362 0.001538 -0.014936 2 8 0 1.291909 0.624947 -0.003327 3 6 0 2.368770 -0.209797 -0.041818 4 6 0 3.608724 0.533591 -0.021830 5 6 0 4.794469 -0.139069 -0.037361 6 7 0 6.030972 0.382366 -0.064084 7 6 0 7.202241 -0.461718 0.126523 8 1 0 6.921053 -1.507325 0.016154 9 1 0 7.963545 -0.222485 -0.618749 10 1 0 7.634963 -0.319520 1.122287 11 6 0 6.235556 1.821855 -0.036974 12 1 0 5.574372 2.310331 -0.754053 13 1 0 6.041362 2.238429 0.957597 14 1 0 7.265851 2.041011 -0.311932 15 1 0 4.757002 -1.223005 -0.038135 16 1 0 3.549047 1.611344 0.014287 17 8 0 2.239516 -1.426939 -0.084082 18 6 0 -1.048915 1.101484 0.042967 19 1 0 -2.048805 0.661962 0.035613 20 1 0 -0.942821 1.693932 0.953846 21 1 0 -0.962756 1.768665 -0.816909 22 1 0 -0.107881 -0.597100 -0.922445 23 1 0 -0.088143 -0.671685 0.840553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443842 0.000000 3 C 2.388650 1.363051 0.000000 4 C 3.657993 2.318690 1.445861 0.000000 5 C 4.806940 3.585081 2.426735 1.363343 0.000000 6 N 6.053524 4.745657 3.709835 2.427331 1.342217 7 C 7.228849 6.010802 4.842959 3.731758 2.434816 8 H 7.093811 6.019488 4.733944 3.890798 2.529299 9 H 7.999873 6.753341 5.624458 4.460093 3.223044 10 H 7.736107 6.511019 5.394439 4.271698 3.073394 11 C 6.505807 5.086587 4.368028 2.925765 2.433506 12 H 6.088191 4.663004 4.139349 2.748950 2.668605 13 H 6.524788 5.107250 4.525546 3.127854 2.863071 14 H 7.562468 6.147232 5.396341 3.966238 3.306942 15 H 4.922174 3.927214 2.594274 2.098676 1.084585 16 H 3.906625 2.463323 2.170888 1.080008 2.148881 17 O 2.665948 2.261574 1.224716 2.392130 2.861569 18 C 1.513878 2.389285 3.661586 4.692580 5.974158 19 H 2.143354 3.341145 4.503434 5.659277 6.890383 20 H 2.161530 2.655734 3.947424 4.797384 6.104005 21 H 2.161702 2.655846 3.951473 4.801665 6.114964 22 H 1.091535 2.073063 2.656936 3.987822 5.002620 23 H 1.091394 2.073145 2.651101 3.982866 4.989420 6 7 8 9 10 6 N 0.000000 7 C 1.456256 0.000000 8 H 2.090363 1.088367 0.000000 9 H 2.099604 1.091900 1.772204 0.000000 10 H 2.114925 1.094995 1.773155 1.774426 0.000000 11 C 1.454207 2.485139 3.399437 2.739294 2.808507 12 H 2.097996 3.333111 4.120834 3.484481 3.831815 13 H 2.118704 3.054360 3.961167 3.497964 3.018243 14 H 2.082656 2.541641 3.580114 2.388373 2.786635 15 H 2.049608 2.566295 2.183324 3.408823 3.231954 16 H 2.770646 4.201906 4.593096 4.821976 4.653022 17 O 4.201086 5.060104 4.683300 5.873763 5.638488 18 C 7.117119 8.398343 8.386120 9.133192 8.865321 19 H 8.085227 9.319484 9.228464 10.072615 9.793851 20 H 7.168693 8.466010 8.542121 9.244948 8.812533 21 H 7.169435 8.516564 8.577911 9.147830 9.057692 22 H 6.275480 7.386241 7.149504 8.085820 8.013090 23 H 6.274787 7.328276 7.106811 8.195183 7.736263 11 12 13 14 15 11 C 0.000000 12 H 1.090860 0.000000 13 H 1.095635 1.775667 0.000000 14 H 1.088640 1.768927 1.774838 0.000000 15 H 3.384863 3.696634 3.823950 4.125905 0.000000 16 H 2.695232 2.276153 2.737646 3.755751 3.081467 17 O 5.150264 5.053446 5.382755 6.110862 2.526150 18 C 7.320440 6.779711 7.238868 8.375201 6.254478 19 H 8.365480 7.839229 8.293738 9.422599 7.062403 20 H 7.247564 6.765402 7.005376 8.312938 6.479238 21 H 7.240637 6.559832 7.240664 8.248584 6.501709 22 H 6.846503 6.385101 7.027658 7.855207 4.984059 23 H 6.853974 6.595397 6.786257 7.922636 4.954944 16 17 18 19 20 16 H 0.000000 17 O 3.309941 0.000000 18 C 4.626233 4.150041 0.000000 19 H 5.677827 4.771533 1.092252 0.000000 20 H 4.589822 4.576505 1.091765 1.769552 0.000000 21 H 4.590425 4.582954 1.091760 1.769488 1.772443 22 H 4.373536 2.627120 2.168583 2.504056 3.076754 23 H 4.373109 2.615981 2.168722 2.504144 2.517826 21 22 23 21 H 0.000000 22 H 2.517696 0.000000 23 H 3.076920 1.764685 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278529 -0.255864 0.004543 2 8 0 -1.976583 0.368309 0.009531 3 6 0 -0.899384 -0.465960 -0.029813 4 6 0 0.340207 0.278186 -0.016643 5 6 0 1.526275 -0.393861 -0.033957 6 7 0 2.762381 0.128171 -0.066725 7 6 0 3.934782 -0.714601 0.122732 8 1 0 3.653812 -1.760737 0.016911 9 1 0 4.693377 -0.477495 -0.625974 10 1 0 4.370849 -0.568752 1.116506 11 6 0 2.966236 1.567858 -0.045247 12 1 0 2.302307 2.053506 -0.761711 13 1 0 2.775230 1.987726 0.948556 14 1 0 3.995452 1.786647 -0.324502 15 1 0 1.489424 -1.477815 -0.030893 16 1 0 0.280039 1.356022 0.015991 17 8 0 -1.028088 -1.683312 -0.067466 18 6 0 -4.317505 0.843693 0.062260 19 1 0 -5.317163 0.403589 0.059856 20 1 0 -4.208612 1.439315 0.970735 21 1 0 -4.234689 1.507974 -0.800186 22 1 0 -3.378832 -0.857661 -0.900570 23 1 0 -3.352979 -0.926197 0.862594 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8851492 0.4814042 0.4333468 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4568152166 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.16D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000431 -0.000047 -0.000044 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9926283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1713 138. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1493 54. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -479.934346770 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120015 -0.000046006 -0.000020935 2 8 0.000039123 -0.000006608 0.000024747 3 6 0.000142748 0.000114263 -0.000040882 4 6 -0.000019602 0.000174038 0.000030432 5 6 0.000006661 -0.000135386 0.000105195 6 7 0.000034299 -0.000021646 -0.000133895 7 6 0.000018131 -0.000096520 -0.000014848 8 1 0.000010808 -0.000009267 0.000029985 9 1 -0.000005498 -0.000019110 -0.000005983 10 1 -0.000020557 0.000043312 -0.000039899 11 6 -0.000046280 0.000082683 0.000081835 12 1 0.000037833 0.000032453 -0.000038013 13 1 -0.000031940 -0.000016009 -0.000016065 14 1 -0.000028626 -0.000000147 0.000047558 15 1 0.000128418 0.000016952 -0.000008728 16 1 -0.000061734 -0.000021025 -0.000022410 17 8 -0.000101149 -0.000139688 0.000008673 18 6 0.000010234 -0.000000945 0.000000787 19 1 0.000045228 -0.000009297 -0.000001303 20 1 -0.000010141 -0.000005322 0.000013226 21 1 -0.000008531 -0.000005134 -0.000015665 22 1 -0.000008279 0.000034211 -0.000019217 23 1 -0.000011131 0.000034198 0.000035407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174038 RMS 0.000058091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185170 RMS 0.000053855 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.70D-06 DEPred=-6.36D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 3.9962D-01 2.5689D-01 Trust test= 1.37D+00 RLast= 8.56D-02 DXMaxT set to 2.57D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00106 0.00578 0.01030 0.01142 0.01157 Eigenvalues --- 0.01350 0.02053 0.02184 0.02263 0.02499 Eigenvalues --- 0.02673 0.05367 0.05662 0.05829 0.05888 Eigenvalues --- 0.07384 0.07426 0.07448 0.07590 0.07644 Eigenvalues --- 0.11379 0.13626 0.15118 0.15934 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16028 0.16262 0.16788 0.21782 0.22080 Eigenvalues --- 0.22441 0.23760 0.24476 0.24918 0.26217 Eigenvalues --- 0.29183 0.31009 0.33657 0.33968 0.34261 Eigenvalues --- 0.34569 0.34595 0.34602 0.34612 0.34649 Eigenvalues --- 0.34704 0.34861 0.34937 0.35081 0.35438 Eigenvalues --- 0.36080 0.37818 0.38230 0.41892 0.51883 Eigenvalues --- 0.53719 0.55807 0.89916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.68623689D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.33234 -2.00000 1.24304 -0.47582 -0.09956 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00898666 RMS(Int)= 0.00006806 Iteration 2 RMS(Cart)= 0.00007969 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72847 0.00009 -0.00034 0.00030 -0.00004 2.72842 R2 2.86081 -0.00004 0.00003 -0.00012 -0.00008 2.86073 R3 2.06270 -0.00000 0.00012 -0.00010 0.00002 2.06272 R4 2.06244 0.00001 0.00013 -0.00009 0.00004 2.06248 R5 2.57579 0.00005 0.00047 -0.00011 0.00037 2.57616 R6 2.73228 0.00003 0.00166 -0.00158 0.00007 2.73235 R7 2.31438 0.00015 -0.00129 0.00116 -0.00012 2.31425 R8 2.57634 0.00016 -0.00037 0.00056 0.00019 2.57654 R9 2.04092 -0.00002 -0.00021 0.00018 -0.00003 2.04089 R10 2.53642 -0.00003 0.00109 -0.00148 -0.00039 2.53604 R11 2.04957 -0.00002 -0.00006 -0.00002 -0.00008 2.04949 R12 2.75193 0.00005 -0.00113 0.00079 -0.00034 2.75158 R13 2.74805 0.00009 -0.00065 0.00073 0.00007 2.74813 R14 2.05672 0.00000 -0.00006 0.00001 -0.00005 2.05667 R15 2.06339 -0.00000 0.00053 -0.00019 0.00034 2.06373 R16 2.06924 -0.00004 0.00004 -0.00030 -0.00026 2.06898 R17 2.06143 0.00002 0.00025 0.00003 0.00028 2.06171 R18 2.07045 -0.00002 0.00011 -0.00024 -0.00013 2.07032 R19 2.05723 -0.00004 0.00009 -0.00025 -0.00016 2.05707 R20 2.06406 -0.00004 -0.00004 -0.00005 -0.00009 2.06397 R21 2.06314 0.00001 0.00002 0.00001 0.00002 2.06316 R22 2.06313 0.00001 0.00002 0.00001 0.00003 2.06316 A1 1.88046 0.00001 0.00032 -0.00040 -0.00008 1.88038 A2 1.90082 0.00001 0.00007 0.00005 0.00012 1.90094 A3 1.90108 0.00000 0.00005 0.00005 0.00010 1.90118 A4 1.94872 -0.00003 -0.00009 -0.00012 -0.00021 1.94851 A5 1.94907 -0.00003 -0.00004 -0.00013 -0.00017 1.94890 A6 1.88287 0.00004 -0.00030 0.00055 0.00025 1.88311 A7 2.03524 0.00016 0.00004 0.00027 0.00030 2.03554 A8 1.94150 -0.00011 -0.00079 0.00022 -0.00058 1.94091 A9 2.12494 -0.00004 0.00034 -0.00037 -0.00004 2.12490 A10 2.21674 0.00016 0.00049 0.00015 0.00063 2.21737 A11 2.08523 0.00013 -0.00056 0.00083 0.00027 2.08550 A12 2.05573 -0.00013 -0.00078 0.00021 -0.00057 2.05516 A13 2.14218 0.00000 0.00134 -0.00103 0.00030 2.14249 A14 2.22658 -0.00011 -0.00021 -0.00076 -0.00097 2.22561 A15 2.05224 0.00019 0.00030 0.00073 0.00103 2.05327 A16 2.00431 -0.00008 -0.00008 0.00003 -0.00005 2.00426 A17 2.10967 -0.00003 0.00130 -0.00008 0.00130 2.11097 A18 2.11039 -0.00008 -0.00062 0.00005 -0.00049 2.10990 A19 2.04673 0.00010 0.00086 0.00011 0.00106 2.04778 A20 1.91323 0.00004 0.00031 0.00005 0.00036 1.91359 A21 1.92245 0.00002 0.00161 -0.00048 0.00112 1.92357 A22 1.94078 -0.00006 -0.00005 -0.00102 -0.00107 1.93971 A23 1.89801 -0.00001 -0.00036 0.00040 0.00004 1.89805 A24 1.89555 0.00001 -0.00078 0.00054 -0.00024 1.89531 A25 1.89305 0.00001 -0.00078 0.00056 -0.00022 1.89283 A26 1.92382 0.00005 0.00053 0.00020 0.00073 1.92455 A27 1.94803 -0.00003 0.00007 -0.00050 -0.00043 1.94761 A28 1.90468 0.00001 0.00070 -0.00058 0.00013 1.90480 A29 1.89550 -0.00000 -0.00050 0.00033 -0.00017 1.89534 A30 1.89384 -0.00002 -0.00036 0.00023 -0.00013 1.89371 A31 1.89703 0.00000 -0.00049 0.00034 -0.00015 1.89688 A32 1.91280 -0.00004 0.00029 -0.00057 -0.00028 1.91253 A33 1.93855 0.00001 -0.00009 0.00020 0.00011 1.93867 A34 1.93880 0.00001 -0.00014 0.00019 0.00005 1.93885 A35 1.88908 0.00001 0.00006 -0.00005 0.00001 1.88909 A36 1.88899 0.00001 0.00005 -0.00005 -0.00000 1.88899 A37 1.89423 0.00001 -0.00017 0.00027 0.00010 1.89433 D1 3.13447 0.00001 0.00019 0.00062 0.00081 3.13528 D2 -1.03210 -0.00002 0.00031 0.00027 0.00058 -1.03152 D3 1.01728 0.00004 0.00001 0.00099 0.00100 1.01828 D4 3.14151 -0.00000 -0.00009 0.00006 -0.00003 3.14148 D5 -1.05518 -0.00001 0.00013 -0.00024 -0.00012 -1.05530 D6 1.05498 0.00001 -0.00025 0.00037 0.00012 1.05510 D7 1.05506 0.00000 -0.00033 0.00033 -0.00000 1.05506 D8 3.14155 -0.00000 -0.00012 0.00002 -0.00010 3.14146 D9 -1.03147 0.00002 -0.00049 0.00063 0.00015 -1.03132 D10 -1.05470 -0.00001 0.00015 -0.00021 -0.00005 -1.05475 D11 1.03180 -0.00002 0.00037 -0.00051 -0.00015 1.03165 D12 -3.14123 0.00001 -0.00001 0.00010 0.00010 -3.14113 D13 -3.13892 0.00000 0.00022 -0.00018 0.00003 -3.13889 D14 -0.00003 -0.00001 0.00045 -0.00027 0.00018 0.00014 D15 3.12681 0.00001 0.00173 -0.00005 0.00168 3.12850 D16 -0.00516 -0.00001 0.00119 -0.00037 0.00081 -0.00435 D17 -0.01190 0.00002 0.00149 0.00004 0.00153 -0.01037 D18 3.13931 0.00000 0.00094 -0.00028 0.00066 3.13997 D19 3.10291 -0.00000 0.00201 -0.00024 0.00177 3.10468 D20 -0.02747 0.00001 0.00109 0.00013 0.00122 -0.02625 D21 -0.04880 0.00001 0.00257 0.00011 0.00268 -0.04612 D22 3.10401 0.00002 0.00165 0.00048 0.00213 3.10614 D23 2.97735 0.00001 0.00798 0.00182 0.00979 2.98714 D24 0.03461 0.00003 -0.00322 0.00135 -0.00186 0.03275 D25 -0.17519 -0.00000 0.00888 0.00146 0.01033 -0.16486 D26 -3.11793 0.00002 -0.00232 0.00099 -0.00132 -3.11925 D27 0.25881 -0.00001 -0.02483 -0.00095 -0.02577 0.23304 D28 2.34658 0.00001 -0.02408 -0.00073 -0.02480 2.32178 D29 -1.83742 -0.00001 -0.02403 -0.00101 -0.02503 -1.86245 D30 -3.07463 -0.00006 -0.01419 -0.00051 -0.01470 -3.08932 D31 -0.98685 -0.00003 -0.01344 -0.00028 -0.01372 -1.00058 D32 1.11233 -0.00005 -0.01339 -0.00056 -0.01396 1.09837 D33 -0.82040 -0.00006 -0.00552 -0.00234 -0.00785 -0.82826 D34 1.28755 -0.00005 -0.00574 -0.00212 -0.00785 1.27970 D35 -2.89859 -0.00007 -0.00583 -0.00239 -0.00822 -2.90681 D36 2.51312 -0.00002 -0.01636 -0.00277 -0.01913 2.49398 D37 -1.66211 -0.00001 -0.01658 -0.00255 -0.01913 -1.68124 D38 0.43493 -0.00003 -0.01667 -0.00282 -0.01950 0.41544 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.041095 0.001800 NO RMS Displacement 0.008990 0.001200 NO Predicted change in Energy=-2.100243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010521 0.001901 -0.014763 2 8 0 1.292326 0.624042 -0.002660 3 6 0 2.368815 -0.211597 -0.038939 4 6 0 3.608851 0.531722 -0.018592 5 6 0 4.794824 -0.140744 -0.033970 6 7 0 6.030561 0.382084 -0.058472 7 6 0 7.204124 -0.461223 0.119681 8 1 0 6.920422 -1.507661 0.024983 9 1 0 7.953478 -0.230486 -0.640495 10 1 0 7.653381 -0.309247 1.106486 11 6 0 6.232686 1.821953 -0.030990 12 1 0 5.577869 2.309410 -0.754800 13 1 0 6.028243 2.238857 0.961309 14 1 0 7.265223 2.042489 -0.295905 15 1 0 4.758681 -1.224682 -0.036093 16 1 0 3.548624 1.609450 0.016834 17 8 0 2.238737 -1.428630 -0.079896 18 6 0 -1.047947 1.103036 0.039457 19 1 0 -2.048129 0.664304 0.031609 20 1 0 -0.942631 1.697251 0.949290 21 1 0 -0.960032 1.768319 -0.821731 22 1 0 -0.107605 -0.598368 -0.921254 23 1 0 -0.090309 -0.669370 0.842103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443820 0.000000 3 C 2.389017 1.363245 0.000000 4 C 3.657947 2.318418 1.445899 0.000000 5 C 4.807500 3.585159 2.427048 1.363444 0.000000 6 N 6.053191 4.744737 3.709613 2.426657 1.342012 7 C 7.230744 6.011832 4.844346 3.732433 2.435374 8 H 7.093541 6.018337 4.732969 3.889407 2.527866 9 H 7.991922 6.745961 5.617000 4.454605 3.217611 10 H 7.751735 6.524128 5.408157 4.281501 3.082269 11 C 6.503113 5.083596 4.366335 2.923929 2.433030 12 H 6.091170 4.666053 4.143182 2.753036 2.671331 13 H 6.513321 5.095662 4.516263 3.118970 2.859091 14 H 7.561712 6.146014 5.396457 3.965902 3.307263 15 H 4.924454 3.928678 2.595729 2.099374 1.084542 16 H 3.905473 2.462171 2.170546 1.079991 2.149133 17 O 2.666425 2.261664 1.224650 2.392477 2.862575 18 C 1.513833 2.389161 3.661785 4.692071 5.974140 19 H 2.143076 3.340874 4.503507 5.658756 6.890458 20 H 2.161583 2.655752 3.947907 4.797003 6.104377 21 H 2.161713 2.655817 3.951462 4.800926 6.114201 22 H 1.091547 2.073140 2.657203 3.987975 5.003049 23 H 1.091416 2.073215 2.651996 3.983365 4.991139 6 7 8 9 10 6 N 0.000000 7 C 1.456075 0.000000 8 H 2.090443 1.088341 0.000000 9 H 2.100381 1.092080 1.772355 0.000000 10 H 2.113909 1.094857 1.772871 1.774319 0.000000 11 C 1.454246 2.485817 3.400359 2.746839 2.802542 12 H 2.098664 3.329540 4.120745 3.479606 3.824854 13 H 2.118387 3.062918 3.963469 3.517095 3.025720 14 H 2.082717 2.538705 3.581260 2.399760 2.765507 15 H 2.049360 2.566579 2.181039 3.400067 3.243886 16 H 2.769858 4.202493 4.591892 4.818733 4.660233 17 O 4.202032 5.062684 4.683526 5.865840 5.654987 18 C 7.115802 8.399406 8.385157 9.125035 8.879538 19 H 8.084120 9.320878 9.227805 10.064020 9.809304 20 H 7.167333 8.468582 8.541277 9.240365 8.828486 21 H 7.167469 8.515313 8.576160 9.136669 9.067810 22 H 6.275569 7.386727 7.149500 8.074356 8.026719 23 H 6.275480 7.333074 7.107796 8.191045 7.756566 11 12 13 14 15 11 C 0.000000 12 H 1.091010 0.000000 13 H 1.095566 1.775626 0.000000 14 H 1.088554 1.768898 1.774618 0.000000 15 H 3.384479 3.698299 3.821348 4.126095 0.000000 16 H 2.692886 2.281052 2.727031 3.754789 3.082100 17 O 5.149787 5.057493 5.375400 6.112355 2.528563 18 C 7.316380 6.781417 7.225813 8.372804 6.256269 19 H 8.361577 7.840960 8.280782 9.420467 7.064383 20 H 7.243043 6.767243 6.991893 8.308945 6.481792 21 H 7.236251 6.560594 7.227491 8.246604 6.502227 22 H 6.844692 6.388074 7.017301 7.856449 4.985631 23 H 6.851952 6.599354 6.775594 7.921685 4.959063 16 17 18 19 20 16 H 0.000000 17 O 3.309847 0.000000 18 C 4.624438 4.150406 0.000000 19 H 5.676016 4.771795 1.092204 0.000000 20 H 4.587870 4.577277 1.091778 1.769532 0.000000 21 H 4.588726 4.582895 1.091776 1.769461 1.772531 22 H 4.372925 2.627269 2.168405 2.503581 3.076697 23 H 4.372176 2.617444 2.168578 2.503727 2.517705 21 22 23 21 H 0.000000 22 H 2.517488 0.000000 23 H 3.076863 1.764870 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278611 -0.255562 0.004358 2 8 0 -1.976179 0.367547 0.009081 3 6 0 -0.899225 -0.467476 -0.027582 4 6 0 0.340338 0.276800 -0.014900 5 6 0 1.526734 -0.394886 -0.031752 6 7 0 2.761995 0.128708 -0.062968 7 6 0 3.936808 -0.713006 0.114476 8 1 0 3.653520 -1.760036 0.025242 9 1 0 4.683223 -0.484960 -0.649395 10 1 0 4.389544 -0.556535 1.098986 11 6 0 2.963177 1.568823 -0.042317 12 1 0 2.305377 2.052747 -0.765793 13 1 0 2.762046 1.989781 0.948948 14 1 0 3.994584 1.788966 -0.311922 15 1 0 1.491367 -1.478849 -0.029155 16 1 0 0.279461 1.354625 0.016184 17 8 0 -1.028571 -1.684764 -0.062914 18 6 0 -4.316629 0.845057 0.057696 19 1 0 -5.316516 0.405589 0.055348 20 1 0 -4.208432 1.443195 0.964616 21 1 0 -4.232331 1.506750 -0.806614 22 1 0 -3.378561 -0.859733 -0.899225 23 1 0 -3.354794 -0.923255 0.864342 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8830907 0.4815013 0.4333520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4548528424 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.15D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000394 -0.000019 -0.000076 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1620 221. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1143 21. Error on total polarization charges = 0.01393 SCF Done: E(RB3LYP) = -479.934350844 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072801 -0.000033580 -0.000026951 2 8 0.000040031 -0.000049848 0.000028446 3 6 0.000133993 0.000313503 -0.000025516 4 6 -0.000152993 0.000001765 0.000020388 5 6 0.000069874 -0.000057528 0.000105652 6 7 -0.000083074 -0.000010955 -0.000175732 7 6 0.000133351 -0.000070527 0.000032919 8 1 -0.000012835 0.000019228 -0.000004654 9 1 -0.000018270 -0.000004026 0.000005124 10 1 -0.000016853 0.000010655 -0.000017604 11 6 0.000037379 0.000106058 0.000061721 12 1 0.000032750 -0.000005856 -0.000029116 13 1 -0.000043384 -0.000027371 -0.000014781 14 1 -0.000010525 -0.000004074 0.000034816 15 1 0.000043917 0.000011941 -0.000003033 16 1 -0.000003929 -0.000018408 -0.000010678 17 8 -0.000071199 -0.000213041 0.000002548 18 6 -0.000005050 0.000010947 0.000000699 19 1 0.000002050 -0.000003074 0.000000655 20 1 -0.000005524 -0.000008342 0.000002541 21 1 -0.000003987 -0.000008852 -0.000003253 22 1 0.000005832 0.000018772 -0.000001288 23 1 0.000001246 0.000022613 0.000017096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313503 RMS 0.000067317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218884 RMS 0.000038045 Search for a local minimum. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.07D-06 DEPred=-2.10D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 4.3203D-01 1.9094D-01 Trust test= 1.94D+00 RLast= 6.36D-02 DXMaxT set to 2.57D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00078 0.00578 0.00816 0.01083 0.01155 Eigenvalues --- 0.01350 0.02050 0.02185 0.02251 0.02500 Eigenvalues --- 0.02670 0.05368 0.05655 0.05831 0.05884 Eigenvalues --- 0.07388 0.07428 0.07460 0.07589 0.07640 Eigenvalues --- 0.11354 0.13625 0.15561 0.15922 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16049 0.16273 0.16474 0.21927 0.21945 Eigenvalues --- 0.22193 0.24165 0.24559 0.24957 0.25880 Eigenvalues --- 0.28439 0.31023 0.33783 0.33959 0.34454 Eigenvalues --- 0.34559 0.34596 0.34604 0.34612 0.34676 Eigenvalues --- 0.34707 0.34819 0.34939 0.35406 0.35747 Eigenvalues --- 0.36195 0.37879 0.38166 0.41785 0.51515 Eigenvalues --- 0.53813 0.54727 0.91314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.74592205D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.22407 -2.00000 0.94398 -0.16805 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00710671 RMS(Int)= 0.00003789 Iteration 2 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72842 0.00007 -0.00004 0.00023 0.00019 2.72861 R2 2.86073 0.00001 -0.00011 0.00016 0.00006 2.86079 R3 2.06272 -0.00001 -0.00003 -0.00002 -0.00005 2.06268 R4 2.06248 -0.00000 0.00001 0.00001 0.00002 2.06250 R5 2.57616 0.00001 0.00013 0.00010 0.00023 2.57639 R6 2.73235 -0.00005 -0.00013 0.00004 -0.00009 2.73226 R7 2.31425 0.00022 0.00005 0.00009 0.00015 2.31440 R8 2.57654 0.00014 -0.00018 0.00049 0.00032 2.57685 R9 2.04089 -0.00002 0.00007 -0.00016 -0.00009 2.04080 R10 2.53604 0.00002 -0.00006 0.00011 0.00005 2.53609 R11 2.04949 -0.00001 -0.00003 -0.00007 -0.00010 2.04939 R12 2.75158 0.00010 0.00012 0.00007 0.00020 2.75178 R13 2.74813 0.00007 0.00028 -0.00004 0.00024 2.74837 R14 2.05667 -0.00001 0.00003 -0.00014 -0.00010 2.05656 R15 2.06373 -0.00002 0.00010 0.00004 0.00015 2.06388 R16 2.06898 -0.00002 -0.00014 -0.00007 -0.00021 2.06877 R17 2.06171 -0.00000 0.00018 -0.00001 0.00017 2.06188 R18 2.07032 -0.00002 -0.00006 -0.00008 -0.00014 2.07018 R19 2.05707 -0.00002 -0.00017 0.00001 -0.00016 2.05691 R20 2.06397 -0.00000 -0.00006 0.00006 0.00000 2.06397 R21 2.06316 -0.00000 0.00002 -0.00003 -0.00001 2.06315 R22 2.06316 -0.00000 0.00002 -0.00003 -0.00001 2.06315 A1 1.88038 0.00003 -0.00033 0.00054 0.00022 1.88059 A2 1.90094 -0.00001 0.00007 -0.00009 -0.00002 1.90092 A3 1.90118 -0.00001 0.00005 -0.00017 -0.00012 1.90106 A4 1.94851 -0.00001 -0.00004 -0.00010 -0.00014 1.94837 A5 1.94890 -0.00002 -0.00005 -0.00016 -0.00022 1.94868 A6 1.88311 0.00002 0.00031 -0.00003 0.00028 1.88339 A7 2.03554 0.00007 -0.00013 0.00051 0.00037 2.03591 A8 1.94091 0.00001 -0.00046 0.00040 -0.00007 1.94085 A9 2.12490 -0.00006 0.00014 -0.00050 -0.00036 2.12454 A10 2.21737 0.00005 0.00032 0.00011 0.00043 2.21779 A11 2.08550 0.00009 0.00035 0.00034 0.00068 2.08618 A12 2.05516 -0.00005 -0.00037 -0.00013 -0.00051 2.05465 A13 2.14249 -0.00004 0.00004 -0.00020 -0.00017 2.14232 A14 2.22561 -0.00002 -0.00094 0.00039 -0.00055 2.22506 A15 2.05327 0.00005 0.00097 -0.00022 0.00075 2.05402 A16 2.00426 -0.00004 -0.00003 -0.00016 -0.00020 2.00407 A17 2.11097 -0.00001 0.00002 0.00049 0.00055 2.11152 A18 2.10990 0.00000 -0.00071 0.00018 -0.00050 2.10941 A19 2.04778 -0.00000 0.00058 -0.00024 0.00037 2.04816 A20 1.91359 -0.00002 0.00021 -0.00046 -0.00026 1.91334 A21 1.92357 -0.00000 0.00033 0.00040 0.00073 1.92430 A22 1.93971 -0.00001 -0.00070 0.00013 -0.00057 1.93914 A23 1.89805 0.00001 0.00005 -0.00003 0.00002 1.89807 A24 1.89531 0.00002 0.00003 -0.00002 0.00001 1.89532 A25 1.89283 0.00001 0.00011 -0.00002 0.00008 1.89292 A26 1.92455 0.00000 0.00044 -0.00009 0.00035 1.92490 A27 1.94761 -0.00004 -0.00028 -0.00042 -0.00070 1.94691 A28 1.90480 0.00001 -0.00014 0.00034 0.00020 1.90500 A29 1.89534 0.00002 -0.00002 0.00003 0.00001 1.89535 A30 1.89371 -0.00000 -0.00006 0.00001 -0.00005 1.89367 A31 1.89688 0.00002 0.00006 0.00013 0.00020 1.89708 A32 1.91253 -0.00000 -0.00045 0.00039 -0.00006 1.91246 A33 1.93867 0.00000 0.00019 -0.00013 0.00005 1.93872 A34 1.93885 -0.00000 0.00013 -0.00015 -0.00003 1.93882 A35 1.88909 -0.00000 0.00000 -0.00005 -0.00005 1.88905 A36 1.88899 0.00000 -0.00000 -0.00004 -0.00004 1.88895 A37 1.89433 0.00001 0.00013 -0.00001 0.00012 1.89445 D1 3.13528 0.00001 0.00149 0.00067 0.00216 3.13744 D2 -1.03152 0.00001 0.00129 0.00083 0.00211 -1.02941 D3 1.01828 0.00002 0.00173 0.00064 0.00237 1.02065 D4 3.14148 0.00000 0.00003 0.00008 0.00012 -3.14159 D5 -1.05530 -0.00000 -0.00013 0.00018 0.00005 -1.05525 D6 1.05510 0.00001 0.00025 -0.00003 0.00022 1.05532 D7 1.05506 0.00000 0.00019 -0.00010 0.00008 1.05514 D8 3.14146 -0.00000 0.00002 -0.00000 0.00002 3.14147 D9 -1.03132 0.00001 0.00040 -0.00021 0.00019 -1.03114 D10 -1.05475 -0.00000 -0.00015 0.00012 -0.00003 -1.05478 D11 1.03165 -0.00001 -0.00032 0.00022 -0.00009 1.03156 D12 -3.14113 0.00000 0.00006 0.00001 0.00008 -3.14106 D13 -3.13889 0.00000 0.00002 -0.00030 -0.00028 -3.13917 D14 0.00014 -0.00001 -0.00017 -0.00012 -0.00030 -0.00015 D15 3.12850 0.00000 0.00108 0.00031 0.00140 3.12989 D16 -0.00435 -0.00001 0.00014 0.00031 0.00045 -0.00390 D17 -0.01037 0.00001 0.00129 0.00012 0.00141 -0.00896 D18 3.13997 0.00000 0.00035 0.00012 0.00046 3.14044 D19 3.10468 0.00000 0.00027 0.00099 0.00126 3.10595 D20 -0.02625 0.00000 0.00074 0.00007 0.00081 -0.02543 D21 -0.04612 0.00001 0.00126 0.00100 0.00226 -0.04386 D22 3.10614 0.00001 0.00174 0.00007 0.00181 3.10795 D23 2.98714 -0.00001 0.00208 0.00175 0.00383 2.99097 D24 0.03275 0.00002 0.00196 -0.00096 0.00100 0.03375 D25 -0.16486 -0.00001 0.00162 0.00265 0.00428 -0.16058 D26 -3.11925 0.00002 0.00149 -0.00005 0.00144 -3.11780 D27 0.23304 0.00001 -0.00794 -0.00592 -0.01385 0.21918 D28 2.32178 0.00001 -0.00755 -0.00600 -0.01354 2.30824 D29 -1.86245 0.00002 -0.00766 -0.00568 -0.01333 -1.87578 D30 -3.08932 -0.00002 -0.00794 -0.00326 -0.01121 -3.10053 D31 -1.00058 -0.00002 -0.00755 -0.00334 -0.01090 -1.01147 D32 1.09837 -0.00002 -0.00766 -0.00302 -0.01069 1.08769 D33 -0.82826 -0.00005 -0.00839 -0.00564 -0.01403 -0.84229 D34 1.27970 -0.00006 -0.00831 -0.00594 -0.01424 1.26546 D35 -2.90681 -0.00006 -0.00850 -0.00581 -0.01431 -2.92112 D36 2.49398 -0.00002 -0.00845 -0.00833 -0.01679 2.47720 D37 -1.68124 -0.00002 -0.00837 -0.00863 -0.01700 -1.69824 D38 0.41544 -0.00002 -0.00856 -0.00850 -0.01707 0.39837 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.034806 0.001800 NO RMS Displacement 0.007107 0.001200 NO Predicted change in Energy=-9.820853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010862 0.002272 -0.013136 2 8 0 1.292577 0.623410 -0.001303 3 6 0 2.368799 -0.212799 -0.036843 4 6 0 3.609064 0.530064 -0.017219 5 6 0 4.795400 -0.142078 -0.033643 6 7 0 6.030701 0.381876 -0.057558 7 6 0 7.205785 -0.460756 0.114514 8 1 0 6.920632 -1.507542 0.029119 9 1 0 7.948455 -0.235373 -0.653894 10 1 0 7.663845 -0.302710 1.096180 11 6 0 6.230910 1.822076 -0.026840 12 1 0 5.585418 2.309494 -0.759142 13 1 0 6.012367 2.237685 0.962915 14 1 0 7.266618 2.043996 -0.277487 15 1 0 4.760429 -1.226001 -0.036824 16 1 0 3.548687 1.607756 0.017638 17 8 0 2.237753 -1.429844 -0.076653 18 6 0 -1.047691 1.104201 0.037054 19 1 0 -2.048106 0.665994 0.029417 20 1 0 -0.942995 1.700827 0.945372 21 1 0 -0.958569 1.766994 -0.825923 22 1 0 -0.107481 -0.600265 -0.918141 23 1 0 -0.092065 -0.666467 0.845588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443920 0.000000 3 C 2.389478 1.363364 0.000000 4 C 3.658202 2.318421 1.445851 0.000000 5 C 4.808472 3.585636 2.427633 1.363612 0.000000 6 N 6.053639 4.744609 3.709931 2.426502 1.342039 7 C 7.232612 6.012891 4.845701 3.733026 2.435870 8 H 7.094147 6.018046 4.732852 3.888505 2.526864 9 H 7.988602 6.742707 5.613717 4.452142 3.214836 10 H 7.760458 6.531096 5.415656 4.286539 3.087115 11 C 6.501660 5.081789 4.365399 2.922920 2.432824 12 H 6.099029 4.673937 4.150942 2.760942 2.675945 13 H 6.498387 5.080553 4.503329 3.106847 2.852614 14 H 7.563083 6.146829 5.398116 3.967044 3.308368 15 H 4.926909 3.930341 2.597397 2.099950 1.084491 16 H 3.904985 2.461570 2.170143 1.079944 2.149149 17 O 2.666694 2.261611 1.224727 2.392753 2.863870 18 C 1.513863 2.389453 3.662288 4.692328 5.974941 19 H 2.143059 3.341096 4.503967 5.658994 6.891337 20 H 2.161643 2.656088 3.949011 4.797760 6.106058 21 H 2.161716 2.656208 3.951406 4.800757 6.113953 22 H 1.091522 2.073195 2.656837 3.987733 5.003050 23 H 1.091426 2.073219 2.653366 3.984278 4.993529 6 7 8 9 10 6 N 0.000000 7 C 1.456180 0.000000 8 H 2.090309 1.088285 0.000000 9 H 2.101046 1.092157 1.772383 0.000000 10 H 2.113511 1.094744 1.772739 1.774344 0.000000 11 C 1.454374 2.486299 3.400765 2.752500 2.798069 12 H 2.099097 3.326131 4.119941 3.474387 3.819121 13 H 2.117954 3.070116 3.965305 3.532495 3.032943 14 H 2.082908 2.535971 3.581499 2.408756 2.748050 15 H 2.049216 2.566762 2.179470 3.394941 3.250536 16 H 2.769265 4.202677 4.590776 4.817265 4.663439 17 O 4.203468 5.065276 4.684718 5.862772 5.664666 18 C 7.115781 8.400890 8.385430 9.121541 8.887745 19 H 8.084269 9.322623 9.228354 10.060348 9.818266 20 H 7.167840 8.471445 8.542235 9.239286 8.838246 21 H 7.166508 8.514926 8.575284 9.130944 9.073267 22 H 6.275546 7.387131 7.149464 8.068524 8.033650 23 H 6.277177 7.337260 7.109989 8.190497 7.768477 11 12 13 14 15 11 C 0.000000 12 H 1.091102 0.000000 13 H 1.095493 1.775647 0.000000 14 H 1.088469 1.768874 1.774615 0.000000 15 H 3.384255 3.701631 3.816274 4.126958 0.000000 16 H 2.691139 2.290000 2.712947 3.755053 3.082444 17 O 5.150026 5.065107 5.364623 6.115340 2.531213 18 C 7.314195 6.788579 7.210162 8.373165 6.258559 19 H 8.359533 7.848160 8.265159 9.421102 7.066837 20 H 7.240497 6.774661 6.976073 8.307280 6.485374 21 H 7.233960 6.566776 7.212174 8.248104 6.502895 22 H 6.843782 6.395396 7.003205 7.860019 4.986464 23 H 6.850837 6.607974 6.761061 7.922002 4.963711 16 17 18 19 20 16 H 0.000000 17 O 3.309751 0.000000 18 C 4.623920 4.150717 0.000000 19 H 5.675486 4.772041 1.092206 0.000000 20 H 4.587435 4.578514 1.091772 1.769498 0.000000 21 H 4.588279 4.582320 1.091772 1.769434 1.772599 22 H 4.372482 2.626105 2.168316 2.503458 3.076652 23 H 4.371802 2.619412 2.168459 2.503534 2.517562 21 22 23 21 H 0.000000 22 H 2.517294 0.000000 23 H 3.076769 1.765038 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278903 -0.255227 0.005166 2 8 0 -1.975948 0.367022 0.009410 3 6 0 -0.899163 -0.468470 -0.025926 4 6 0 0.340545 0.275488 -0.014252 5 6 0 1.527374 -0.395758 -0.031648 6 7 0 2.762147 0.129081 -0.062445 7 6 0 3.938532 -0.711758 0.109509 8 1 0 3.653949 -1.759174 0.030145 9 1 0 4.678295 -0.489460 -0.662593 10 1 0 4.399925 -0.548630 1.088779 11 6 0 2.961265 1.569574 -0.039342 12 1 0 2.312786 2.052947 -0.771686 13 1 0 2.745876 1.989750 0.949175 14 1 0 3.995897 1.791132 -0.294712 15 1 0 1.493294 -1.479712 -0.029507 16 1 0 0.279395 1.353285 0.015649 17 8 0 -1.029337 -1.685799 -0.059435 18 6 0 -4.316465 0.846085 0.053737 19 1 0 -5.316536 0.407032 0.051740 20 1 0 -4.209056 1.447149 0.958807 21 1 0 -4.230944 1.504802 -0.812719 22 1 0 -3.378219 -0.862178 -0.896592 23 1 0 -3.356516 -0.919903 0.867368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8814691 0.4814763 0.4332839 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4214469606 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.14D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000286 0.000014 -0.000049 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9904467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1143 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1259 101. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -479.934353393 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006956 -0.000032932 -0.000012242 2 8 0.000036827 0.000006310 0.000015638 3 6 -0.000006428 0.000184722 -0.000004061 4 6 -0.000082001 -0.000063672 -0.000010774 5 6 0.000103489 0.000032133 0.000105297 6 7 -0.000124277 -0.000029749 -0.000073486 7 6 0.000068137 -0.000049370 -0.000006227 8 1 0.000004648 -0.000005346 -0.000020812 9 1 -0.000018768 0.000017719 0.000011192 10 1 -0.000019805 -0.000003357 0.000005965 11 6 0.000017161 0.000055622 0.000013041 12 1 -0.000003428 0.000012624 -0.000027066 13 1 -0.000033201 -0.000001244 -0.000011958 14 1 -0.000012203 -0.000015268 0.000029021 15 1 -0.000020700 -0.000010284 -0.000008439 16 1 0.000033476 0.000025911 -0.000006596 17 8 0.000021179 -0.000127364 -0.000005591 18 6 0.000026848 0.000012613 -0.000001410 19 1 0.000004385 -0.000008921 0.000000723 20 1 -0.000001791 -0.000000172 0.000000281 21 1 -0.000001956 0.000000684 0.000001185 22 1 0.000010227 -0.000001060 0.000007130 23 1 0.000005136 0.000000402 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184722 RMS 0.000043178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124158 RMS 0.000029583 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.55D-06 DEPred=-9.82D-07 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 4.3203D-01 1.4848D-01 Trust test= 2.60D+00 RLast= 4.95D-02 DXMaxT set to 2.57D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00066 0.00407 0.00578 0.01144 0.01197 Eigenvalues --- 0.01353 0.02050 0.02184 0.02247 0.02509 Eigenvalues --- 0.02670 0.05367 0.05651 0.05832 0.05869 Eigenvalues --- 0.07392 0.07433 0.07459 0.07591 0.07637 Eigenvalues --- 0.11355 0.13626 0.15478 0.15927 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16092 0.16334 0.16891 0.21484 0.21987 Eigenvalues --- 0.22461 0.24370 0.24619 0.24922 0.26595 Eigenvalues --- 0.28442 0.31033 0.33677 0.33957 0.34441 Eigenvalues --- 0.34554 0.34597 0.34604 0.34612 0.34690 Eigenvalues --- 0.34715 0.34807 0.34961 0.35393 0.36035 Eigenvalues --- 0.36276 0.37758 0.38215 0.42706 0.51133 Eigenvalues --- 0.53807 0.56666 0.90299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.45699061D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.90309 -1.36536 1.03936 -1.03772 0.46063 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00485968 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00001999 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72861 -0.00002 0.00048 -0.00046 0.00001 2.72863 R2 2.86079 -0.00001 0.00008 -0.00014 -0.00006 2.86073 R3 2.06268 -0.00001 -0.00007 0.00002 -0.00005 2.06263 R4 2.06250 -0.00000 -0.00002 0.00002 0.00000 2.06250 R5 2.57639 -0.00006 0.00019 -0.00020 -0.00001 2.57637 R6 2.73226 -0.00010 -0.00050 0.00015 -0.00035 2.73191 R7 2.31440 0.00012 0.00059 -0.00038 0.00022 2.31461 R8 2.57685 -0.00003 0.00083 -0.00081 0.00002 2.57687 R9 2.04080 0.00002 -0.00020 0.00026 0.00006 2.04086 R10 2.53609 -0.00012 -0.00017 -0.00010 -0.00028 2.53581 R11 2.04939 0.00001 -0.00011 0.00011 -0.00000 2.04939 R12 2.75178 0.00005 0.00053 -0.00026 0.00027 2.75205 R13 2.74837 0.00004 0.00041 -0.00010 0.00031 2.74868 R14 2.05656 0.00001 -0.00015 0.00014 -0.00000 2.05656 R15 2.06388 -0.00002 -0.00003 0.00005 0.00002 2.06390 R16 2.06877 -0.00000 -0.00022 0.00009 -0.00013 2.06864 R17 2.06188 0.00003 -0.00000 0.00023 0.00023 2.06211 R18 2.07018 -0.00001 -0.00016 0.00008 -0.00009 2.07010 R19 2.05691 -0.00002 -0.00014 -0.00005 -0.00019 2.05672 R20 2.06397 -0.00000 0.00001 -0.00003 -0.00002 2.06395 R21 2.06315 0.00000 -0.00003 0.00003 0.00000 2.06315 R22 2.06315 0.00000 -0.00003 0.00003 0.00000 2.06315 A1 1.88059 -0.00004 0.00049 -0.00069 -0.00020 1.88039 A2 1.90092 0.00001 -0.00014 0.00014 0.00000 1.90093 A3 1.90106 0.00001 -0.00025 0.00022 -0.00003 1.90102 A4 1.94837 0.00002 -0.00031 0.00034 0.00004 1.94841 A5 1.94868 0.00001 -0.00038 0.00034 -0.00004 1.94864 A6 1.88339 -0.00001 0.00057 -0.00035 0.00022 1.88362 A7 2.03591 -0.00005 0.00094 -0.00097 -0.00003 2.03589 A8 1.94085 -0.00000 0.00009 -0.00028 -0.00020 1.94065 A9 2.12454 0.00004 -0.00075 0.00087 0.00012 2.12466 A10 2.21779 -0.00004 0.00067 -0.00059 0.00008 2.21787 A11 2.08618 -0.00001 0.00117 -0.00086 0.00032 2.08650 A12 2.05465 0.00004 -0.00080 0.00077 -0.00003 2.05463 A13 2.14232 -0.00003 -0.00037 0.00008 -0.00028 2.14204 A14 2.22506 -0.00007 -0.00029 -0.00067 -0.00096 2.22410 A15 2.05402 0.00002 0.00085 -0.00020 0.00065 2.05467 A16 2.00407 0.00006 -0.00056 0.00086 0.00030 2.00437 A17 2.11152 0.00001 0.00017 0.00005 0.00030 2.11182 A18 2.10941 -0.00006 -0.00019 -0.00067 -0.00078 2.10863 A19 2.04816 0.00004 -0.00029 0.00075 0.00053 2.04869 A20 1.91334 0.00001 -0.00029 0.00042 0.00012 1.91346 A21 1.92430 -0.00003 0.00035 -0.00019 0.00016 1.92446 A22 1.93914 -0.00001 -0.00045 -0.00007 -0.00052 1.93862 A23 1.89807 0.00000 0.00012 -0.00010 0.00002 1.89809 A24 1.89532 0.00001 0.00021 -0.00013 0.00008 1.89540 A25 1.89292 0.00002 0.00008 0.00006 0.00015 1.89307 A26 1.92490 0.00001 0.00016 0.00018 0.00034 1.92525 A27 1.94691 -0.00001 -0.00079 0.00038 -0.00041 1.94649 A28 1.90500 -0.00001 0.00025 -0.00028 -0.00003 1.90497 A29 1.89535 -0.00000 0.00024 -0.00034 -0.00010 1.89525 A30 1.89367 0.00001 -0.00004 0.00009 0.00005 1.89372 A31 1.89708 0.00001 0.00020 -0.00004 0.00016 1.89723 A32 1.91246 -0.00001 -0.00008 -0.00017 -0.00025 1.91222 A33 1.93872 0.00000 0.00004 0.00006 0.00010 1.93882 A34 1.93882 0.00001 -0.00003 0.00009 0.00007 1.93889 A35 1.88905 0.00000 -0.00009 0.00009 -0.00001 1.88904 A36 1.88895 0.00000 -0.00009 0.00009 0.00001 1.88895 A37 1.89445 -0.00000 0.00025 -0.00016 0.00009 1.89454 D1 3.13744 0.00000 0.00169 0.00008 0.00177 3.13921 D2 -1.02941 0.00001 0.00154 0.00016 0.00170 -1.02771 D3 1.02065 0.00001 0.00200 -0.00005 0.00195 1.02260 D4 -3.14159 0.00000 0.00012 -0.00002 0.00010 -3.14149 D5 -1.05525 -0.00000 -0.00003 0.00002 -0.00001 -1.05526 D6 1.05532 0.00000 0.00029 -0.00008 0.00021 1.05553 D7 1.05514 0.00001 0.00016 0.00004 0.00020 1.05534 D8 3.14147 0.00000 0.00001 0.00008 0.00009 3.14156 D9 -1.03114 0.00001 0.00033 -0.00002 0.00031 -1.03083 D10 -1.05478 -0.00001 -0.00010 0.00001 -0.00009 -1.05487 D11 1.03156 -0.00001 -0.00025 0.00005 -0.00020 1.03136 D12 -3.14106 -0.00000 0.00007 -0.00005 0.00002 -3.14103 D13 -3.13917 -0.00000 -0.00051 0.00021 -0.00031 -3.13948 D14 -0.00015 -0.00000 -0.00018 -0.00009 -0.00027 -0.00042 D15 3.12989 -0.00000 0.00095 -0.00025 0.00070 3.13060 D16 -0.00390 -0.00000 0.00019 -0.00031 -0.00013 -0.00403 D17 -0.00896 -0.00000 0.00060 0.00007 0.00067 -0.00829 D18 3.14044 -0.00000 -0.00017 0.00000 -0.00017 3.14027 D19 3.10595 -0.00001 0.00058 -0.00036 0.00022 3.10616 D20 -0.02543 0.00001 0.00017 0.00066 0.00083 -0.02460 D21 -0.04386 -0.00000 0.00138 -0.00029 0.00109 -0.04276 D22 3.10795 0.00001 0.00097 0.00074 0.00171 3.10966 D23 2.99097 0.00001 0.00098 0.00133 0.00231 2.99329 D24 0.03375 0.00001 0.00160 0.00038 0.00198 0.03573 D25 -0.16058 -0.00000 0.00139 0.00033 0.00172 -0.15886 D26 -3.11780 0.00000 0.00201 -0.00062 0.00138 -3.11642 D27 0.21918 0.00003 -0.00611 0.00089 -0.00521 0.21397 D28 2.30824 0.00002 -0.00593 0.00091 -0.00501 2.30323 D29 -1.87578 0.00002 -0.00589 0.00082 -0.00506 -1.88084 D30 -3.10053 0.00001 -0.00667 0.00166 -0.00502 -3.10555 D31 -1.01147 0.00001 -0.00649 0.00169 -0.00482 -1.01629 D32 1.08769 0.00000 -0.00645 0.00160 -0.00487 1.08282 D33 -0.84229 -0.00002 -0.01104 -0.00042 -0.01146 -0.85374 D34 1.26546 -0.00003 -0.01115 -0.00047 -0.01162 1.25384 D35 -2.92112 -0.00003 -0.01124 -0.00047 -0.01170 -2.93282 D36 2.47720 -0.00002 -0.01048 -0.00127 -0.01176 2.46543 D37 -1.69824 -0.00002 -0.01060 -0.00132 -0.01193 -1.71017 D38 0.39837 -0.00002 -0.01069 -0.00132 -0.01201 0.38636 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.025601 0.001800 NO RMS Displacement 0.004860 0.001200 NO Predicted change in Energy=-6.972160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010520 0.002643 -0.011651 2 8 0 1.293267 0.623073 -0.000101 3 6 0 2.369000 -0.213772 -0.035207 4 6 0 3.609385 0.528544 -0.016336 5 6 0 4.795688 -0.143663 -0.033284 6 7 0 6.030368 0.381353 -0.057672 7 6 0 7.206773 -0.460374 0.110971 8 1 0 6.921955 -1.507520 0.028955 9 1 0 7.946149 -0.236112 -0.660951 10 1 0 7.668514 -0.299835 1.090428 11 6 0 6.228258 1.821984 -0.024421 12 1 0 5.589636 2.309147 -0.763067 13 1 0 5.998820 2.236527 0.963262 14 1 0 7.266122 2.045376 -0.264172 15 1 0 4.761360 -1.227604 -0.037108 16 1 0 3.549385 1.606318 0.017614 17 8 0 2.237382 -1.430898 -0.074137 18 6 0 -1.046526 1.105440 0.035422 19 1 0 -2.047147 0.667732 0.028021 20 1 0 -0.942168 1.703948 0.942542 21 1 0 -0.956423 1.766268 -0.828962 22 1 0 -0.106803 -0.601664 -0.915479 23 1 0 -0.092805 -0.664099 0.848524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443928 0.000000 3 C 2.389458 1.363358 0.000000 4 C 3.657911 2.318104 1.445664 0.000000 5 C 4.808483 3.585518 2.427701 1.363622 0.000000 6 N 6.052923 4.743614 3.709487 2.425806 1.341891 7 C 7.233169 6.012965 4.846259 3.733010 2.436072 8 H 7.095171 6.018505 4.733635 3.888538 2.526854 9 H 7.986688 6.740606 5.612187 4.450590 3.213708 10 H 7.763610 6.533360 5.418423 4.288084 3.088729 11 C 6.498655 5.078594 4.363289 2.920881 2.432305 12 H 6.102978 4.678007 4.155405 2.765781 2.679405 13 H 6.484818 5.066906 4.491826 3.096162 2.847093 14 H 7.562146 6.145542 5.397961 3.966601 3.308813 15 H 4.927981 3.931164 2.598316 2.100365 1.084491 16 H 3.904555 2.461128 2.169982 1.079976 2.149022 17 O 2.666835 2.261777 1.224841 2.392728 2.864188 18 C 1.513831 2.389261 3.662121 4.691801 5.974650 19 H 2.142841 3.340831 4.503710 5.658418 6.891046 20 H 2.161687 2.655944 3.949364 4.797672 6.106464 21 H 2.161736 2.656127 3.950828 4.799888 6.112914 22 H 1.091496 2.073184 2.656114 3.986964 5.002245 23 H 1.091428 2.073203 2.654102 3.984544 4.994577 6 7 8 9 10 6 N 0.000000 7 C 1.456321 0.000000 8 H 2.090519 1.088284 0.000000 9 H 2.101291 1.092170 1.772406 0.000000 10 H 2.113214 1.094675 1.772732 1.774392 0.000000 11 C 1.454539 2.486962 3.401420 2.755373 2.796309 12 H 2.099575 3.324051 4.119383 3.470147 3.816276 13 H 2.117776 3.075520 3.967745 3.541766 3.039274 14 H 2.082955 2.534371 3.581542 2.413515 2.738042 15 H 2.049280 2.567219 2.179653 3.393393 3.253250 16 H 2.767939 4.201954 4.590244 4.815240 4.663858 17 O 4.203721 5.066658 4.686333 5.861901 5.668572 18 C 7.114450 8.400858 8.385958 9.118821 8.890431 19 H 8.083045 9.322797 9.229112 10.057713 9.821353 20 H 7.167005 8.472369 8.543571 9.237814 8.841995 21 H 7.164366 8.513470 8.574529 9.126530 9.074270 22 H 6.274315 7.386606 7.149543 8.065262 8.035566 23 H 6.277532 7.339572 7.112658 8.190633 7.773627 11 12 13 14 15 11 C 0.000000 12 H 1.091221 0.000000 13 H 1.095448 1.775646 0.000000 14 H 1.088369 1.768920 1.774596 0.000000 15 H 3.384071 3.704276 3.812119 4.127686 0.000000 16 H 2.687869 2.294789 2.700212 3.753174 3.082692 17 O 5.148865 5.069533 5.354869 6.116275 2.532423 18 C 7.310233 6.791549 7.195633 8.370983 6.259385 19 H 8.355679 7.851148 8.250659 9.419144 7.067695 20 H 7.236295 6.777893 6.961421 8.303540 6.487214 21 H 7.229802 6.568862 7.197820 8.246645 6.502565 22 H 6.841130 6.398864 6.990252 7.860728 4.986216 23 H 6.848246 6.612681 6.747939 7.920426 4.966367 16 17 18 19 20 16 H 0.000000 17 O 3.309751 0.000000 18 C 4.623158 4.150791 0.000000 19 H 5.674700 4.771989 1.092193 0.000000 20 H 4.586837 4.579349 1.091773 1.769482 0.000000 21 H 4.587437 4.581706 1.091774 1.769429 1.772657 22 H 4.371905 2.625012 2.168293 2.503297 3.076674 23 H 4.371584 2.620888 2.168407 2.503289 2.517519 21 22 23 21 H 0.000000 22 H 2.517229 0.000000 23 H 3.076764 1.765163 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278561 -0.255109 0.005815 2 8 0 -1.975365 0.366656 0.009833 3 6 0 -0.898918 -0.469293 -0.024746 4 6 0 0.340779 0.274331 -0.013800 5 6 0 1.527691 -0.396782 -0.031420 6 7 0 2.761754 0.129322 -0.062627 7 6 0 3.939568 -0.710390 0.106222 8 1 0 3.655524 -1.758213 0.030408 9 1 0 4.676095 -0.489262 -0.669319 10 1 0 4.404469 -0.544500 1.083290 11 6 0 2.958310 1.570296 -0.037248 12 1 0 2.316697 2.053129 -0.776145 13 1 0 2.731809 1.989547 0.949125 14 1 0 3.995131 1.793509 -0.281638 15 1 0 1.494437 -1.480762 -0.029710 16 1 0 0.279813 1.352201 0.014967 17 8 0 -1.029447 -1.686728 -0.057145 18 6 0 -4.315506 0.846888 0.050896 19 1 0 -5.315707 0.408162 0.049083 20 1 0 -4.208672 1.450027 0.954654 21 1 0 -4.229000 1.503473 -0.817081 22 1 0 -3.377304 -0.864023 -0.894649 23 1 0 -3.357257 -0.917622 0.869586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8797240 0.4816493 0.4333851 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4443705970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.12D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000156 0.000017 -0.000072 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9860907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1142 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1489 54. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -479.934354420 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024615 0.000027005 -0.000003369 2 8 0.000013712 -0.000050574 0.000003318 3 6 -0.000046526 0.000055526 0.000010198 4 6 -0.000054590 -0.000045926 -0.000006584 5 6 0.000072204 0.000044014 0.000013498 6 7 -0.000022968 -0.000016987 0.000028508 7 6 0.000021891 0.000036003 -0.000015864 8 1 -0.000010786 0.000010659 -0.000031261 9 1 -0.000006074 0.000017129 0.000014046 10 1 0.000004463 -0.000028232 0.000018386 11 6 0.000039505 -0.000013557 -0.000038057 12 1 -0.000001895 -0.000004983 -0.000011579 13 1 -0.000026396 0.000002730 -0.000008006 14 1 0.000008030 -0.000002711 0.000018236 15 1 -0.000044485 -0.000000076 0.000006436 16 1 0.000032027 -0.000001375 0.000004030 17 8 0.000016505 0.000007239 -0.000003170 18 6 -0.000015496 -0.000010247 -0.000001215 19 1 -0.000018094 0.000005614 0.000001355 20 1 0.000004245 -0.000001489 -0.000003617 21 1 0.000003886 -0.000001211 0.000005853 22 1 0.000003571 -0.000015073 0.000008649 23 1 0.000002656 -0.000013479 -0.000009791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072204 RMS 0.000023401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074107 RMS 0.000019470 Search for a local minimum. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.03D-06 DEPred=-6.97D-07 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 4.3203D-01 9.5445D-02 Trust test= 1.47D+00 RLast= 3.18D-02 DXMaxT set to 2.57D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00057 0.00250 0.00578 0.01150 0.01337 Eigenvalues --- 0.01366 0.02059 0.02183 0.02255 0.02537 Eigenvalues --- 0.02670 0.05369 0.05659 0.05833 0.05897 Eigenvalues --- 0.07391 0.07443 0.07467 0.07621 0.07637 Eigenvalues --- 0.11368 0.13624 0.15224 0.15939 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16032 Eigenvalues --- 0.16109 0.16368 0.17275 0.21613 0.22107 Eigenvalues --- 0.22676 0.24473 0.24579 0.25038 0.27333 Eigenvalues --- 0.29030 0.31173 0.33461 0.33975 0.34309 Eigenvalues --- 0.34576 0.34597 0.34605 0.34612 0.34689 Eigenvalues --- 0.34756 0.34815 0.34974 0.35305 0.35531 Eigenvalues --- 0.36102 0.37790 0.38272 0.42672 0.51320 Eigenvalues --- 0.53972 0.56484 0.89067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.84690580D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80246 -0.70978 -0.41813 0.32544 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00274677 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72863 -0.00001 0.00004 0.00001 0.00005 2.72868 R2 2.86073 0.00002 -0.00002 0.00004 0.00002 2.86075 R3 2.06263 0.00000 -0.00005 0.00003 -0.00002 2.06260 R4 2.06250 -0.00000 -0.00001 0.00002 0.00001 2.06251 R5 2.57637 -0.00005 -0.00011 -0.00002 -0.00013 2.57624 R6 2.73191 0.00000 -0.00032 0.00028 -0.00004 2.73187 R7 2.31461 -0.00001 0.00023 -0.00014 0.00008 2.31470 R8 2.57687 0.00001 -0.00002 0.00008 0.00006 2.57693 R9 2.04086 -0.00000 0.00005 -0.00005 -0.00000 2.04086 R10 2.53581 0.00000 -0.00009 0.00011 0.00001 2.53582 R11 2.04939 0.00000 0.00002 -0.00002 -0.00000 2.04939 R12 2.75205 -0.00001 0.00034 -0.00021 0.00013 2.75218 R13 2.74868 -0.00002 0.00025 -0.00015 0.00010 2.74878 R14 2.05656 -0.00000 0.00000 -0.00001 -0.00000 2.05656 R15 2.06390 -0.00001 -0.00008 0.00000 -0.00007 2.06383 R16 2.06864 0.00001 -0.00004 0.00005 0.00001 2.06864 R17 2.06211 0.00001 0.00011 -0.00000 0.00010 2.06221 R18 2.07010 -0.00000 -0.00004 0.00001 -0.00003 2.07007 R19 2.05672 0.00000 -0.00011 0.00004 -0.00008 2.05664 R20 2.06395 0.00001 0.00001 0.00001 0.00002 2.06397 R21 2.06315 -0.00000 -0.00001 0.00000 -0.00001 2.06315 R22 2.06315 -0.00000 -0.00001 -0.00000 -0.00001 2.06315 A1 1.88039 0.00001 -0.00011 0.00014 0.00003 1.88043 A2 1.90093 -0.00001 -0.00004 0.00003 -0.00001 1.90092 A3 1.90102 -0.00001 -0.00007 0.00002 -0.00006 1.90097 A4 1.94841 0.00001 0.00008 -0.00001 0.00008 1.94849 A5 1.94864 0.00000 0.00001 -0.00001 0.00000 1.94864 A6 1.88362 -0.00001 0.00013 -0.00017 -0.00004 1.88357 A7 2.03589 -0.00003 -0.00009 0.00008 -0.00001 2.03587 A8 1.94065 0.00007 0.00003 0.00021 0.00023 1.94088 A9 2.12466 -0.00002 0.00007 -0.00016 -0.00009 2.12457 A10 2.21787 -0.00005 -0.00010 -0.00005 -0.00015 2.21773 A11 2.08650 -0.00003 0.00023 -0.00015 0.00008 2.08658 A12 2.05463 0.00005 0.00012 0.00008 0.00019 2.05482 A13 2.14204 -0.00002 -0.00034 0.00007 -0.00027 2.14176 A14 2.22410 0.00005 -0.00050 0.00041 -0.00009 2.22401 A15 2.05467 -0.00007 0.00026 -0.00033 -0.00007 2.05460 A16 2.00437 0.00002 0.00024 -0.00008 0.00016 2.00453 A17 2.11182 0.00000 -0.00013 0.00004 -0.00009 2.11173 A18 2.10863 0.00001 -0.00052 0.00019 -0.00032 2.10831 A19 2.04869 -0.00002 0.00012 0.00003 0.00016 2.04884 A20 1.91346 -0.00003 -0.00004 -0.00020 -0.00024 1.91322 A21 1.92446 -0.00001 -0.00017 0.00002 -0.00015 1.92430 A22 1.93862 0.00004 -0.00012 0.00032 0.00020 1.93882 A23 1.89809 0.00001 0.00000 -0.00005 -0.00004 1.89805 A24 1.89540 0.00000 0.00014 -0.00005 0.00010 1.89550 A25 1.89307 -0.00000 0.00020 -0.00005 0.00015 1.89322 A26 1.92525 -0.00001 0.00007 -0.00004 0.00003 1.92527 A27 1.94649 -0.00000 -0.00026 0.00006 -0.00020 1.94629 A28 1.90497 0.00000 -0.00005 0.00007 0.00003 1.90500 A29 1.89525 -0.00000 -0.00002 -0.00008 -0.00010 1.89515 A30 1.89372 0.00001 0.00008 0.00003 0.00010 1.89382 A31 1.89723 0.00001 0.00019 -0.00004 0.00015 1.89738 A32 1.91222 0.00002 -0.00011 0.00020 0.00009 1.91230 A33 1.93882 -0.00001 0.00005 -0.00008 -0.00003 1.93879 A34 1.93889 -0.00001 0.00003 -0.00007 -0.00004 1.93885 A35 1.88904 -0.00001 -0.00002 0.00000 -0.00001 1.88903 A36 1.88895 -0.00001 0.00000 0.00001 0.00001 1.88896 A37 1.89454 -0.00000 0.00005 -0.00007 -0.00002 1.89452 D1 3.13921 -0.00000 0.00136 -0.00034 0.00102 3.14023 D2 -1.02771 0.00001 0.00137 -0.00025 0.00112 -1.02659 D3 1.02260 -0.00001 0.00146 -0.00043 0.00103 1.02364 D4 -3.14149 0.00000 0.00010 0.00000 0.00010 -3.14139 D5 -1.05526 0.00001 0.00003 0.00009 0.00013 -1.05514 D6 1.05553 -0.00000 0.00015 -0.00009 0.00006 1.05559 D7 1.05534 -0.00000 0.00017 -0.00012 0.00005 1.05539 D8 3.14156 0.00000 0.00010 -0.00003 0.00007 -3.14155 D9 -1.03083 -0.00001 0.00022 -0.00021 0.00001 -1.03082 D10 -1.05487 0.00000 -0.00006 0.00011 0.00005 -1.05482 D11 1.03136 0.00001 -0.00012 0.00020 0.00008 1.03143 D12 -3.14103 -0.00000 -0.00001 0.00002 0.00001 -3.14102 D13 -3.13948 -0.00000 -0.00028 -0.00001 -0.00029 -3.13977 D14 -0.00042 -0.00000 -0.00030 -0.00002 -0.00032 -0.00074 D15 3.13060 -0.00000 0.00015 -0.00026 -0.00011 3.13049 D16 -0.00403 0.00000 -0.00033 0.00010 -0.00022 -0.00425 D17 -0.00829 -0.00001 0.00017 -0.00025 -0.00008 -0.00837 D18 3.14027 -0.00000 -0.00031 0.00011 -0.00019 3.14008 D19 3.10616 0.00001 -0.00028 0.00054 0.00025 3.10642 D20 -0.02460 -0.00000 0.00034 -0.00012 0.00022 -0.02438 D21 -0.04276 0.00000 0.00021 0.00016 0.00038 -0.04239 D22 3.10966 -0.00001 0.00084 -0.00050 0.00034 3.11000 D23 2.99329 -0.00000 -0.00097 0.00034 -0.00063 2.99266 D24 0.03573 -0.00001 0.00229 -0.00134 0.00095 0.03668 D25 -0.15886 0.00001 -0.00159 0.00099 -0.00060 -0.15946 D26 -3.11642 -0.00000 0.00167 -0.00069 0.00098 -3.11544 D27 0.21397 0.00002 0.00292 0.00069 0.00362 0.21759 D28 2.30323 0.00001 0.00280 0.00051 0.00331 2.30654 D29 -1.88084 0.00002 0.00285 0.00067 0.00353 -1.87731 D30 -3.10555 0.00004 -0.00028 0.00233 0.00204 -3.10351 D31 -1.01629 0.00002 -0.00041 0.00215 0.00174 -1.01455 D32 1.08282 0.00003 -0.00035 0.00231 0.00196 1.08478 D33 -0.85374 -0.00001 -0.00794 0.00018 -0.00776 -0.86150 D34 1.25384 -0.00002 -0.00809 0.00009 -0.00800 1.24584 D35 -2.93282 -0.00001 -0.00804 0.00012 -0.00792 -2.94074 D36 2.46543 -0.00002 -0.00477 -0.00144 -0.00621 2.45922 D37 -1.71017 -0.00003 -0.00492 -0.00153 -0.00645 -1.71662 D38 0.38636 -0.00002 -0.00487 -0.00149 -0.00637 0.37999 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014214 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-3.898471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010434 0.002692 -0.010548 2 8 0 1.293340 0.623223 0.000622 3 6 0 2.369055 -0.213517 -0.034840 4 6 0 3.609557 0.528582 -0.016726 5 6 0 4.795821 -0.143750 -0.033994 6 7 0 6.030499 0.381269 -0.058800 7 6 0 7.206907 -0.460473 0.110336 8 1 0 6.922372 -1.507454 0.025316 9 1 0 7.947522 -0.234306 -0.659785 10 1 0 7.666800 -0.302087 1.091017 11 6 0 6.227986 1.821985 -0.024508 12 1 0 5.594479 2.308943 -0.767761 13 1 0 5.991298 2.236565 0.961430 14 1 0 7.267472 2.045457 -0.256858 15 1 0 4.761317 -1.227684 -0.037698 16 1 0 3.549961 1.606389 0.016827 17 8 0 2.237384 -1.430692 -0.073437 18 6 0 -1.046556 1.105443 0.035410 19 1 0 -2.047183 0.667718 0.028374 20 1 0 -0.942268 1.704823 0.941959 21 1 0 -0.956409 1.765454 -0.829587 22 1 0 -0.106509 -0.602497 -0.913792 23 1 0 -0.092740 -0.663269 0.850234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443956 0.000000 3 C 2.389415 1.363288 0.000000 4 C 3.657996 2.318215 1.445643 0.000000 5 C 4.808543 3.585641 2.427768 1.363653 0.000000 6 N 6.052977 4.743707 3.709517 2.425785 1.341899 7 C 7.233198 6.013045 4.846326 3.733002 2.436079 8 H 7.095466 6.018837 4.733983 3.888696 2.526940 9 H 7.987912 6.741634 5.613402 4.451231 3.214504 10 H 7.761846 6.531934 5.416779 4.286995 3.087595 11 C 6.498300 5.078227 4.362879 2.920466 2.432139 12 H 6.107964 4.683147 4.159728 2.770137 2.681786 13 H 6.477324 5.059332 4.485097 3.089771 2.843578 14 H 7.563165 6.146487 5.398772 3.967230 3.309283 15 H 4.927897 3.931182 2.598357 2.100348 1.084489 16 H 3.904998 2.461548 2.170084 1.079975 2.148892 17 O 2.666689 2.261697 1.224885 2.392661 2.864153 18 C 1.513843 2.389321 3.662102 4.692001 5.974836 19 H 2.142924 3.340934 4.503746 5.658631 6.891232 20 H 2.161674 2.655921 3.949560 4.798097 6.106994 21 H 2.161718 2.656183 3.950526 4.799858 6.112788 22 H 1.091483 2.073190 2.655613 3.986629 5.001733 23 H 1.091432 2.073191 2.654443 3.984863 4.994976 6 7 8 9 10 6 N 0.000000 7 C 1.456390 0.000000 8 H 2.090404 1.088283 0.000000 9 H 2.101212 1.092130 1.772344 0.000000 10 H 2.113418 1.094679 1.772795 1.774460 0.000000 11 C 1.454592 2.487183 3.401444 2.754762 2.797546 12 H 2.099682 3.322746 4.117907 3.466494 3.816680 13 H 2.117670 3.078324 3.969998 3.544058 3.044479 14 H 2.082990 2.533413 3.580767 2.412910 2.736273 15 H 2.049390 2.567380 2.180001 3.394951 3.251547 16 H 2.767618 4.201656 4.590125 4.815028 4.663103 17 O 4.203706 5.066681 4.686657 5.863515 5.666415 18 C 7.114634 8.401033 8.386367 9.119849 8.889208 19 H 8.083230 9.322967 9.229535 10.058893 9.819939 20 H 7.167482 8.472848 8.544678 9.238732 8.841152 21 H 7.164284 8.513397 8.574263 9.127313 9.073212 22 H 6.273889 7.386140 7.148849 8.066442 8.033296 23 H 6.277855 7.339852 7.113715 8.192068 7.771673 11 12 13 14 15 11 C 0.000000 12 H 1.091276 0.000000 13 H 1.095432 1.775614 0.000000 14 H 1.088328 1.768997 1.774645 0.000000 15 H 3.384046 3.706060 3.809479 4.128231 0.000000 16 H 2.687007 2.299829 2.692494 3.753341 3.082584 17 O 5.148514 5.073169 5.348980 6.117110 2.532336 18 C 7.309991 6.796826 7.188069 8.372102 6.259410 19 H 8.355450 7.856364 8.243122 9.420314 7.067714 20 H 7.236043 6.783596 6.953954 8.303796 6.487697 21 H 7.229583 6.573685 7.190293 8.248553 6.502180 22 H 6.840669 6.403052 6.982835 7.862494 4.985392 23 H 6.847864 6.617887 6.740692 7.920579 4.966775 16 17 18 19 20 16 H 0.000000 17 O 3.309814 0.000000 18 C 4.623771 4.150674 0.000000 19 H 5.675321 4.771919 1.092204 0.000000 20 H 4.587557 4.579593 1.091770 1.769481 0.000000 21 H 4.587928 4.581204 1.091770 1.769438 1.772639 22 H 4.372071 2.624108 2.168348 2.503465 3.076691 23 H 4.372092 2.621371 2.168420 2.503363 2.517533 21 22 23 21 H 0.000000 22 H 2.517263 0.000000 23 H 3.076755 1.765127 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278498 -0.255209 0.006313 2 8 0 -1.975339 0.366702 0.010248 3 6 0 -0.898876 -0.469101 -0.024607 4 6 0 0.340907 0.274345 -0.014117 5 6 0 1.527806 -0.396850 -0.031937 6 7 0 2.761853 0.129305 -0.063288 7 6 0 3.939673 -0.710399 0.106150 8 1 0 3.655952 -1.758074 0.027154 9 1 0 4.677566 -0.487235 -0.667452 10 1 0 4.402560 -0.546762 1.084558 11 6 0 2.957953 1.570371 -0.036658 12 1 0 2.321549 2.053050 -0.780227 13 1 0 2.724015 1.989514 0.948006 14 1 0 3.996452 1.793770 -0.273449 15 1 0 1.494416 -1.480823 -0.030245 16 1 0 0.280301 1.352242 0.014374 17 8 0 -1.029407 -1.686584 -0.056845 18 6 0 -4.315610 0.846694 0.050240 19 1 0 -5.315800 0.407916 0.048568 20 1 0 -4.209023 1.450595 0.953514 21 1 0 -4.228937 1.502569 -0.818251 22 1 0 -3.376855 -0.864894 -0.893656 23 1 0 -3.357337 -0.917047 0.870593 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8800201 0.4816538 0.4333918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4456291681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.12D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000018 0.000025 -0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9850032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1595 363. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1672 929. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -479.934355272 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024775 0.000021350 0.000007813 2 8 0.000003034 -0.000011742 -0.000007851 3 6 -0.000054977 -0.000045290 0.000013848 4 6 0.000010728 -0.000008612 -0.000011741 5 6 0.000035129 0.000032346 0.000003288 6 7 0.000004282 -0.000012389 0.000080233 7 6 -0.000029719 0.000028474 -0.000037982 8 1 0.000004800 -0.000000841 -0.000023313 9 1 0.000003286 0.000013424 0.000012060 10 1 0.000005254 -0.000021560 0.000015047 11 6 0.000003550 -0.000030525 -0.000048264 12 1 -0.000010554 0.000004702 -0.000007456 13 1 -0.000011250 0.000010613 -0.000005330 14 1 0.000002526 0.000000954 0.000014163 15 1 -0.000028761 -0.000002756 0.000002221 16 1 0.000014687 0.000007625 0.000002190 17 8 0.000029583 0.000043637 -0.000004277 18 6 -0.000005838 -0.000009392 -0.000000644 19 1 -0.000006703 0.000001748 0.000000430 20 1 0.000002660 0.000000180 -0.000001381 21 1 0.000001856 0.000001053 0.000003209 22 1 0.000000351 -0.000010762 0.000002768 23 1 0.000001301 -0.000012236 -0.000009030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080233 RMS 0.000020500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046744 RMS 0.000014395 Search for a local minimum. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -8.53D-07 DEPred=-3.90D-07 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.90D-02 DXMaxT set to 2.57D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00053 0.00166 0.00578 0.01152 0.01196 Eigenvalues --- 0.01351 0.02054 0.02184 0.02253 0.02546 Eigenvalues --- 0.02669 0.05370 0.05657 0.05833 0.05910 Eigenvalues --- 0.07385 0.07447 0.07471 0.07591 0.07639 Eigenvalues --- 0.11364 0.13625 0.15304 0.15933 0.15978 Eigenvalues --- 0.15999 0.16000 0.16000 0.16007 0.16011 Eigenvalues --- 0.16126 0.16385 0.16737 0.21890 0.22098 Eigenvalues --- 0.22725 0.24498 0.24739 0.26016 0.26392 Eigenvalues --- 0.28971 0.31092 0.33369 0.33965 0.34247 Eigenvalues --- 0.34567 0.34598 0.34604 0.34612 0.34690 Eigenvalues --- 0.34706 0.34822 0.34988 0.35169 0.35434 Eigenvalues --- 0.36133 0.37843 0.38219 0.42510 0.51620 Eigenvalues --- 0.54078 0.57015 0.89630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.00536401D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.74212 -2.00000 -0.85527 1.93862 -0.82547 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00366922 RMS(Int)= 0.00001413 Iteration 2 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72868 -0.00002 -0.00015 0.00011 -0.00005 2.72863 R2 2.86075 0.00000 -0.00008 0.00009 0.00002 2.86076 R3 2.06260 0.00000 0.00004 -0.00003 0.00001 2.06261 R4 2.06251 -0.00000 0.00002 -0.00002 0.00001 2.06251 R5 2.57624 -0.00002 -0.00018 0.00000 -0.00017 2.57607 R6 2.73187 0.00001 0.00018 -0.00017 0.00002 2.73189 R7 2.31470 -0.00005 -0.00018 0.00018 0.00000 2.31470 R8 2.57693 -0.00002 -0.00010 0.00015 0.00006 2.57699 R9 2.04086 0.00001 0.00005 -0.00002 0.00003 2.04089 R10 2.53582 -0.00003 -0.00028 0.00005 -0.00023 2.53559 R11 2.04939 0.00000 0.00003 -0.00002 0.00001 2.04940 R12 2.75218 -0.00003 -0.00034 0.00027 -0.00007 2.75211 R13 2.74878 -0.00002 -0.00012 0.00012 0.00001 2.74878 R14 2.05656 0.00000 0.00007 -0.00005 0.00002 2.05657 R15 2.06383 -0.00000 -0.00002 -0.00006 -0.00008 2.06375 R16 2.06864 0.00001 0.00007 -0.00001 0.00006 2.06871 R17 2.06221 0.00001 0.00016 0.00005 0.00021 2.06242 R18 2.07007 0.00000 0.00001 -0.00006 -0.00004 2.07002 R19 2.05664 -0.00000 -0.00004 -0.00006 -0.00010 2.05654 R20 2.06397 0.00000 -0.00003 0.00004 0.00001 2.06397 R21 2.06315 -0.00000 0.00002 -0.00002 0.00000 2.06315 R22 2.06315 -0.00000 0.00002 -0.00002 0.00000 2.06315 A1 1.88043 -0.00000 -0.00020 0.00020 0.00000 1.88043 A2 1.90092 0.00000 0.00010 -0.00011 -0.00001 1.90091 A3 1.90097 0.00000 0.00013 -0.00013 0.00001 1.90098 A4 1.94849 0.00001 0.00011 -0.00001 0.00009 1.94858 A5 1.94864 0.00001 0.00011 -0.00003 0.00008 1.94872 A6 1.88357 -0.00001 -0.00024 0.00007 -0.00017 1.88340 A7 2.03587 -0.00002 -0.00018 0.00019 0.00001 2.03589 A8 1.94088 0.00002 0.00005 0.00010 0.00015 1.94104 A9 2.12457 0.00002 0.00018 -0.00007 0.00011 2.12468 A10 2.21773 -0.00004 -0.00023 -0.00003 -0.00026 2.21747 A11 2.08658 -0.00004 -0.00047 0.00027 -0.00020 2.08639 A12 2.05482 0.00003 0.00043 -0.00005 0.00038 2.05520 A13 2.14176 0.00000 0.00004 -0.00022 -0.00019 2.14157 A14 2.22401 0.00000 -0.00010 -0.00016 -0.00027 2.22374 A15 2.05460 -0.00003 -0.00028 0.00008 -0.00020 2.05440 A16 2.00453 0.00003 0.00038 0.00008 0.00047 2.00499 A17 2.11173 0.00001 0.00023 0.00006 0.00026 2.11199 A18 2.10831 -0.00003 -0.00020 -0.00028 -0.00050 2.10781 A19 2.04884 0.00002 0.00059 0.00018 0.00075 2.04959 A20 1.91322 -0.00000 0.00013 -0.00026 -0.00014 1.91308 A21 1.92430 -0.00001 -0.00019 0.00000 -0.00019 1.92411 A22 1.93882 0.00003 0.00024 0.00025 0.00048 1.93930 A23 1.89805 -0.00000 -0.00007 -0.00012 -0.00019 1.89786 A24 1.89550 -0.00001 -0.00006 0.00008 0.00002 1.89552 A25 1.89322 -0.00001 -0.00005 0.00006 0.00000 1.89322 A26 1.92527 -0.00001 0.00017 -0.00014 0.00003 1.92530 A27 1.94629 0.00001 0.00019 -0.00026 -0.00007 1.94622 A28 1.90500 0.00000 -0.00006 0.00019 0.00013 1.90513 A29 1.89515 -0.00001 -0.00030 -0.00001 -0.00031 1.89484 A30 1.89382 0.00001 0.00011 0.00011 0.00022 1.89404 A31 1.89738 -0.00000 -0.00012 0.00012 0.00000 1.89739 A32 1.91230 0.00001 0.00006 0.00009 0.00015 1.91245 A33 1.93879 -0.00000 -0.00004 -0.00001 -0.00005 1.93874 A34 1.93885 -0.00000 -0.00000 -0.00003 -0.00003 1.93882 A35 1.88903 -0.00000 0.00004 -0.00004 0.00001 1.88903 A36 1.88896 -0.00000 0.00005 -0.00003 0.00002 1.88898 A37 1.89452 -0.00000 -0.00010 0.00002 -0.00008 1.89444 D1 3.14023 -0.00000 -0.00042 0.00055 0.00013 3.14036 D2 -1.02659 0.00000 -0.00036 0.00059 0.00024 -1.02635 D3 1.02364 -0.00001 -0.00051 0.00055 0.00003 1.02367 D4 -3.14139 -0.00000 0.00000 0.00005 0.00005 -3.14133 D5 -1.05514 0.00000 0.00007 0.00005 0.00012 -1.05502 D6 1.05559 -0.00000 -0.00009 0.00005 -0.00004 1.05555 D7 1.05539 -0.00000 -0.00005 0.00006 0.00000 1.05539 D8 -3.14155 0.00000 0.00001 0.00006 0.00007 -3.14147 D9 -1.03082 -0.00000 -0.00015 0.00006 -0.00009 -1.03091 D10 -1.05482 0.00000 0.00011 0.00000 0.00011 -1.05471 D11 1.03143 0.00000 0.00017 0.00001 0.00018 1.03161 D12 -3.14102 -0.00000 0.00001 0.00001 0.00001 -3.14101 D13 -3.13977 -0.00000 -0.00009 -0.00019 -0.00027 -3.14004 D14 -0.00074 0.00000 -0.00001 -0.00014 -0.00015 -0.00090 D15 3.13049 -0.00000 -0.00054 0.00026 -0.00028 3.13021 D16 -0.00425 0.00000 -0.00018 -0.00005 -0.00023 -0.00448 D17 -0.00837 -0.00001 -0.00062 0.00021 -0.00041 -0.00878 D18 3.14008 -0.00000 -0.00026 -0.00010 -0.00036 3.13972 D19 3.10642 0.00000 0.00044 -0.00006 0.00038 3.10680 D20 -0.02438 0.00000 0.00027 0.00015 0.00042 -0.02396 D21 -0.04239 -0.00000 0.00007 0.00026 0.00033 -0.04206 D22 3.11000 -0.00000 -0.00010 0.00047 0.00037 3.11037 D23 2.99266 0.00001 0.00212 0.00038 0.00250 2.99516 D24 0.03668 -0.00001 -0.00151 0.00065 -0.00085 0.03583 D25 -0.15946 0.00001 0.00228 0.00018 0.00246 -0.15700 D26 -3.11544 -0.00001 -0.00134 0.00045 -0.00089 -3.11633 D27 0.21759 0.00002 0.00179 0.00290 0.00469 0.22228 D28 2.30654 0.00001 0.00167 0.00259 0.00425 2.31079 D29 -1.87731 0.00001 0.00163 0.00282 0.00444 -1.87287 D30 -3.10351 0.00003 0.00520 0.00259 0.00780 -3.09571 D31 -1.01455 0.00002 0.00508 0.00228 0.00736 -1.00719 D32 1.08478 0.00003 0.00504 0.00251 0.00756 1.09233 D33 -0.86150 0.00001 -0.00143 -0.00602 -0.00745 -0.86895 D34 1.24584 -0.00000 -0.00156 -0.00630 -0.00787 1.23797 D35 -2.94074 0.00000 -0.00163 -0.00619 -0.00782 -2.94856 D36 2.45922 -0.00001 -0.00489 -0.00575 -0.01064 2.44858 D37 -1.71662 -0.00002 -0.00503 -0.00603 -0.01106 -1.72767 D38 0.37999 -0.00002 -0.00510 -0.00592 -0.01101 0.36898 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017422 0.001800 NO RMS Displacement 0.003670 0.001200 NO Predicted change in Energy=-7.158902D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010201 0.002799 -0.009925 2 8 0 1.293512 0.623402 0.001178 3 6 0 2.369221 -0.213217 -0.033800 4 6 0 3.609786 0.528806 -0.016185 5 6 0 4.795894 -0.143882 -0.032758 6 7 0 6.030474 0.381060 -0.057477 7 6 0 7.207139 -0.460725 0.109307 8 1 0 6.923408 -1.507395 0.017882 9 1 0 7.948771 -0.229912 -0.658392 10 1 0 7.665499 -0.307628 1.091581 11 6 0 6.227210 1.821921 -0.024907 12 1 0 5.599469 2.307033 -0.774394 13 1 0 5.982079 2.238651 0.958031 14 1 0 7.268458 2.045327 -0.249034 15 1 0 4.760871 -1.227805 -0.035942 16 1 0 3.550685 1.606684 0.016489 17 8 0 2.237776 -1.430438 -0.071774 18 6 0 -1.046405 1.105515 0.035262 19 1 0 -2.047072 0.667867 0.028315 20 1 0 -0.942208 1.705412 0.941482 21 1 0 -0.956075 1.765091 -0.830048 22 1 0 -0.106015 -0.602949 -0.912827 23 1 0 -0.092607 -0.662804 0.851129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443931 0.000000 3 C 2.389327 1.363196 0.000000 4 C 3.658009 2.318270 1.445652 0.000000 5 C 4.808386 3.585604 2.427663 1.363684 0.000000 6 N 6.052693 4.743520 3.709245 2.425544 1.341776 7 C 7.233192 6.013153 4.846358 3.733077 2.436119 8 H 7.096224 6.019660 4.734785 3.889391 2.527460 9 H 7.988735 6.742080 5.614425 4.451389 3.215502 10 H 7.760545 6.531311 5.415345 4.286674 3.086355 11 C 6.497286 5.077254 4.361874 2.919440 2.431688 12 H 6.112471 4.688005 4.163489 2.774132 2.683792 13 H 6.468646 5.050471 4.477513 3.082278 2.839922 14 H 7.563595 6.146907 5.399062 3.967359 3.309529 15 H 4.927290 3.930766 2.597957 2.100254 1.084494 16 H 3.905515 2.462094 2.170351 1.079992 2.148825 17 O 2.666719 2.261684 1.224886 2.392517 2.863689 18 C 1.513851 2.389311 3.662011 4.692053 5.974787 19 H 2.143041 3.340990 4.503755 5.658742 6.891215 20 H 2.161644 2.655817 3.949414 4.798144 6.106950 21 H 2.161702 2.656131 3.950355 4.799777 6.112691 22 H 1.091487 2.073166 2.655443 3.986480 5.001398 23 H 1.091436 2.073178 2.654397 3.984957 4.994795 6 7 8 9 10 6 N 0.000000 7 C 1.456352 0.000000 8 H 2.090281 1.088292 0.000000 9 H 2.101012 1.092087 1.772196 0.000000 10 H 2.113749 1.094713 1.772843 1.774454 0.000000 11 C 1.454594 2.487719 3.401598 2.752288 2.801821 12 H 2.099787 3.320544 4.114654 3.459590 3.819266 13 H 2.117602 3.083462 3.975279 3.546055 3.055368 14 H 2.083047 2.532285 3.579405 2.409795 2.737021 15 H 2.049587 2.567827 2.181201 3.397932 3.248831 16 H 2.767125 4.201482 4.590507 4.813700 4.663916 17 O 4.203128 5.066330 4.687122 5.865223 5.663416 18 C 7.114468 8.401166 8.387224 9.120182 8.888761 19 H 8.083091 9.323127 9.230460 10.059545 9.819173 20 H 7.167295 8.473283 8.546525 9.238754 8.841238 21 H 7.164096 8.513208 8.574054 9.127200 9.073057 22 H 6.273468 7.385609 7.148219 8.067433 8.031271 23 H 6.277526 7.340124 7.115624 8.193278 7.769954 11 12 13 14 15 11 C 0.000000 12 H 1.091386 0.000000 13 H 1.095409 1.775489 0.000000 14 H 1.088274 1.769186 1.774585 0.000000 15 H 3.383948 3.707242 3.807315 4.128777 0.000000 16 H 2.685485 2.305104 2.682827 3.752966 3.082471 17 O 5.147389 5.075760 5.342519 6.117199 2.531472 18 C 7.309059 6.801973 7.178794 8.372636 6.258906 19 H 8.354545 7.861348 8.234014 9.420903 7.067233 20 H 7.235195 6.789677 6.944808 8.303488 6.487236 21 H 7.228490 6.578142 7.180492 8.249791 6.501654 22 H 6.839455 6.406225 6.974216 7.863641 4.984572 23 H 6.846998 6.622838 6.732880 7.920203 4.966122 16 17 18 19 20 16 H 0.000000 17 O 3.309929 0.000000 18 C 4.624366 4.150706 0.000000 19 H 5.675949 4.772088 1.092208 0.000000 20 H 4.588185 4.579578 1.091773 1.769490 0.000000 21 H 4.588311 4.581164 1.091770 1.769453 1.772589 22 H 4.372364 2.624017 2.168423 2.503682 3.076721 23 H 4.372731 2.621392 2.168484 2.503526 2.517624 21 22 23 21 H 0.000000 22 H 2.517353 0.000000 23 H 3.076786 1.765022 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278310 -0.255431 0.006095 2 8 0 -1.975268 0.366664 0.010359 3 6 0 -0.898733 -0.468905 -0.024280 4 6 0 0.341045 0.274567 -0.013844 5 6 0 1.527851 -0.396868 -0.031153 6 7 0 2.761757 0.129331 -0.062068 7 6 0 3.939885 -0.710398 0.104757 8 1 0 3.657047 -1.757778 0.018863 9 1 0 4.678850 -0.482169 -0.666279 10 1 0 4.401144 -0.552434 1.084901 11 6 0 2.956972 1.570539 -0.036504 12 1 0 2.326343 2.051623 -0.786163 13 1 0 2.714449 1.991354 0.945340 14 1 0 3.997262 1.794106 -0.264882 15 1 0 1.494039 -1.480834 -0.029421 16 1 0 0.280833 1.352513 0.014235 17 8 0 -1.028926 -1.686428 -0.056444 18 6 0 -4.315609 0.846323 0.049640 19 1 0 -5.315799 0.407536 0.047771 20 1 0 -4.209251 1.450350 0.952860 21 1 0 -4.228729 1.502153 -0.818865 22 1 0 -3.376268 -0.865285 -0.893808 23 1 0 -3.357272 -0.917298 0.870346 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8805166 0.4817105 0.4334364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4628125055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.11D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000026 -0.000038 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9871788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1455 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1664 190. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -479.934356193 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005508 -0.000007222 0.000006769 2 8 -0.000018250 0.000016816 -0.000008602 3 6 0.000010927 -0.000048525 0.000003011 4 6 0.000034253 0.000007560 0.000005094 5 6 -0.000036717 -0.000007807 -0.000020723 6 7 0.000050575 0.000020693 0.000041037 7 6 -0.000022507 -0.000003380 -0.000008836 8 1 0.000002412 -0.000007088 -0.000006249 9 1 -0.000000824 0.000004508 -0.000000597 10 1 -0.000002023 -0.000000199 0.000000542 11 6 -0.000014593 -0.000000663 -0.000017833 12 1 -0.000000504 0.000005513 -0.000001445 13 1 0.000001142 0.000002685 -0.000000326 14 1 -0.000002075 0.000001170 0.000005020 15 1 0.000010009 -0.000000694 0.000003380 16 1 -0.000010051 -0.000002900 0.000000859 17 8 -0.000006392 0.000027923 0.000001406 18 6 0.000003905 -0.000000353 0.000001660 19 1 0.000002416 -0.000004328 -0.000000378 20 1 -0.000000949 -0.000002482 0.000001037 21 1 -0.000000952 -0.000001735 -0.000000153 22 1 -0.000003885 0.000001343 -0.000004042 23 1 -0.000001425 -0.000000834 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050575 RMS 0.000013999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031063 RMS 0.000007275 Search for a local minimum. Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -9.21D-07 DEPred=-7.16D-08 R= 1.29D+01 Trust test= 1.29D+01 RLast= 2.80D-02 DXMaxT set to 2.57D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00048 0.00168 0.00578 0.00651 0.01155 Eigenvalues --- 0.01354 0.02053 0.02186 0.02255 0.02554 Eigenvalues --- 0.02671 0.05369 0.05655 0.05832 0.05899 Eigenvalues --- 0.07388 0.07446 0.07474 0.07570 0.07637 Eigenvalues --- 0.11360 0.13626 0.15519 0.15886 0.15985 Eigenvalues --- 0.15998 0.16000 0.16000 0.16008 0.16014 Eigenvalues --- 0.16114 0.16389 0.16764 0.21611 0.22084 Eigenvalues --- 0.22761 0.24547 0.24737 0.25943 0.27070 Eigenvalues --- 0.28770 0.31145 0.33685 0.33952 0.34405 Eigenvalues --- 0.34562 0.34597 0.34604 0.34612 0.34681 Eigenvalues --- 0.34742 0.34830 0.35003 0.35397 0.35750 Eigenvalues --- 0.36137 0.37779 0.38227 0.42515 0.52194 Eigenvalues --- 0.54172 0.56521 0.90356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.20183370D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46338 -0.79495 0.16377 0.41084 -0.24305 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00135839 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72863 -0.00000 0.00000 -0.00003 -0.00003 2.72861 R2 2.86076 -0.00001 0.00002 -0.00004 -0.00002 2.86075 R3 2.06261 0.00000 0.00001 0.00000 0.00001 2.06262 R4 2.06251 -0.00000 0.00000 -0.00000 0.00000 2.06252 R5 2.57607 0.00002 0.00002 0.00002 0.00004 2.57611 R6 2.73189 0.00001 0.00006 -0.00004 0.00002 2.73191 R7 2.31470 -0.00003 -0.00003 -0.00001 -0.00003 2.31467 R8 2.57699 -0.00001 0.00008 -0.00008 0.00000 2.57699 R9 2.04089 -0.00000 -0.00002 0.00001 -0.00001 2.04088 R10 2.53559 0.00002 -0.00005 -0.00000 -0.00005 2.53554 R11 2.04940 0.00000 -0.00002 0.00002 -0.00000 2.04940 R12 2.75211 -0.00001 -0.00007 -0.00001 -0.00008 2.75202 R13 2.74878 0.00000 -0.00002 0.00005 0.00002 2.74881 R14 2.05657 0.00001 -0.00002 0.00004 0.00003 2.05660 R15 2.06375 0.00000 0.00002 -0.00000 0.00001 2.06376 R16 2.06871 -0.00000 -0.00000 -0.00001 -0.00002 2.06869 R17 2.06242 0.00000 0.00007 0.00002 0.00009 2.06251 R18 2.07002 -0.00000 -0.00003 0.00000 -0.00003 2.06999 R19 2.05654 -0.00000 -0.00003 -0.00002 -0.00005 2.05649 R20 2.06397 -0.00000 0.00000 -0.00001 -0.00000 2.06397 R21 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A1 1.88043 -0.00000 0.00008 -0.00010 -0.00002 1.88041 A2 1.90091 0.00000 -0.00000 0.00004 0.00003 1.90094 A3 1.90098 0.00000 -0.00000 0.00004 0.00004 1.90101 A4 1.94858 -0.00000 -0.00002 -0.00001 -0.00003 1.94854 A5 1.94872 -0.00000 -0.00001 -0.00001 -0.00002 1.94870 A6 1.88340 0.00000 -0.00004 0.00004 0.00001 1.88341 A7 2.03589 -0.00001 0.00010 -0.00014 -0.00004 2.03585 A8 1.94104 -0.00001 0.00001 -0.00003 -0.00002 1.94102 A9 2.12468 -0.00001 -0.00003 -0.00001 -0.00004 2.12464 A10 2.21747 0.00001 0.00002 0.00004 0.00006 2.21753 A11 2.08639 0.00000 -0.00001 0.00002 0.00002 2.08640 A12 2.05520 -0.00001 -0.00000 -0.00004 -0.00004 2.05516 A13 2.14157 0.00001 0.00001 0.00002 0.00003 2.14160 A14 2.22374 -0.00000 -0.00007 -0.00008 -0.00015 2.22360 A15 2.05440 0.00001 0.00000 0.00010 0.00010 2.05450 A16 2.00499 -0.00001 0.00006 -0.00002 0.00005 2.00504 A17 2.11199 -0.00003 0.00023 -0.00015 0.00009 2.11208 A18 2.10781 -0.00000 -0.00012 -0.00001 -0.00013 2.10768 A19 2.04959 0.00003 0.00030 0.00015 0.00045 2.05004 A20 1.91308 0.00001 -0.00007 0.00009 0.00003 1.91311 A21 1.92411 -0.00000 0.00011 -0.00010 0.00002 1.92413 A22 1.93930 -0.00000 0.00011 -0.00010 0.00001 1.93930 A23 1.89786 -0.00000 -0.00007 0.00001 -0.00006 1.89780 A24 1.89552 -0.00000 -0.00003 0.00004 0.00001 1.89552 A25 1.89322 0.00000 -0.00005 0.00006 0.00001 1.89322 A26 1.92530 0.00001 0.00003 0.00008 0.00012 1.92542 A27 1.94622 0.00000 -0.00007 0.00001 -0.00006 1.94616 A28 1.90513 -0.00000 0.00011 -0.00008 0.00002 1.90516 A29 1.89484 -0.00000 -0.00009 0.00001 -0.00008 1.89476 A30 1.89404 -0.00000 0.00005 -0.00000 0.00005 1.89409 A31 1.89739 -0.00000 -0.00003 -0.00002 -0.00005 1.89734 A32 1.91245 -0.00000 0.00007 -0.00010 -0.00003 1.91242 A33 1.93874 0.00000 -0.00002 0.00003 0.00001 1.93875 A34 1.93882 0.00000 -0.00002 0.00002 0.00000 1.93882 A35 1.88903 0.00000 -0.00000 0.00001 0.00001 1.88904 A36 1.88898 0.00000 -0.00000 0.00001 0.00000 1.88898 A37 1.89444 0.00000 -0.00002 0.00003 0.00001 1.89445 D1 3.14036 -0.00000 -0.00005 -0.00020 -0.00025 3.14011 D2 -1.02635 -0.00001 -0.00003 -0.00025 -0.00029 -1.02663 D3 1.02367 -0.00000 -0.00008 -0.00016 -0.00024 1.02343 D4 -3.14133 -0.00000 0.00000 -0.00002 -0.00002 -3.14135 D5 -1.05502 -0.00000 0.00003 -0.00005 -0.00002 -1.05504 D6 1.05555 0.00000 -0.00002 0.00002 -0.00000 1.05554 D7 1.05539 -0.00000 -0.00003 0.00000 -0.00003 1.05537 D8 -3.14147 -0.00000 -0.00000 -0.00003 -0.00003 -3.14151 D9 -1.03091 0.00000 -0.00005 0.00004 -0.00001 -1.03092 D10 -1.05471 0.00000 0.00004 -0.00004 -0.00000 -1.05471 D11 1.03161 -0.00000 0.00007 -0.00007 -0.00001 1.03161 D12 -3.14101 0.00000 0.00002 -0.00000 0.00001 -3.14099 D13 -3.14004 0.00000 -0.00005 0.00011 0.00006 -3.13998 D14 -0.00090 0.00000 0.00001 0.00007 0.00008 -0.00081 D15 3.13021 0.00000 0.00013 0.00009 0.00022 3.13043 D16 -0.00448 0.00000 0.00010 0.00010 0.00019 -0.00428 D17 -0.00878 0.00000 0.00007 0.00013 0.00020 -0.00857 D18 3.13972 0.00000 0.00004 0.00014 0.00018 3.13990 D19 3.10680 0.00000 0.00036 0.00016 0.00053 3.10732 D20 -0.02396 -0.00000 0.00018 -0.00001 0.00017 -0.02379 D21 -0.04206 0.00000 0.00039 0.00016 0.00055 -0.04150 D22 3.11037 -0.00000 0.00021 -0.00001 0.00020 3.11057 D23 2.99516 0.00000 0.00191 -0.00008 0.00183 2.99699 D24 0.03583 -0.00001 -0.00080 -0.00009 -0.00089 0.03495 D25 -0.15700 0.00001 0.00209 0.00009 0.00218 -0.15483 D26 -3.11633 -0.00000 -0.00062 0.00008 -0.00054 -3.11687 D27 0.22228 0.00000 -0.00152 0.00002 -0.00150 0.22077 D28 2.31079 -0.00000 -0.00158 0.00003 -0.00155 2.30924 D29 -1.87287 -0.00000 -0.00150 -0.00003 -0.00153 -1.87440 D30 -3.09571 0.00001 0.00105 0.00001 0.00107 -3.09464 D31 -1.00719 0.00001 0.00099 0.00002 0.00102 -1.00617 D32 1.09233 0.00001 0.00107 -0.00003 0.00104 1.09337 D33 -0.86895 0.00000 -0.00237 -0.00004 -0.00241 -0.87136 D34 1.23797 0.00000 -0.00251 0.00003 -0.00247 1.23550 D35 -2.94856 -0.00000 -0.00251 -0.00004 -0.00255 -2.95111 D36 2.44858 -0.00000 -0.00498 -0.00002 -0.00500 2.44359 D37 -1.72767 -0.00000 -0.00511 0.00006 -0.00506 -1.73273 D38 0.36898 -0.00001 -0.00512 -0.00002 -0.00514 0.36384 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006802 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-5.549516D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010127 0.002860 -0.009881 2 8 0 1.293586 0.623432 0.001112 3 6 0 2.369268 -0.213284 -0.033290 4 6 0 3.609871 0.528698 -0.015772 5 6 0 4.795964 -0.144022 -0.032083 6 7 0 6.030466 0.381056 -0.056280 7 6 0 7.207302 -0.460819 0.108449 8 1 0 6.923476 -1.507448 0.016682 9 1 0 7.947961 -0.229539 -0.660059 10 1 0 7.666920 -0.308368 1.090227 11 6 0 6.226807 1.821998 -0.024449 12 1 0 5.601291 2.306416 -0.776307 13 1 0 5.978501 2.239538 0.957332 14 1 0 7.268696 2.045426 -0.245434 15 1 0 4.761025 -1.227949 -0.035159 16 1 0 3.550763 1.606582 0.016597 17 8 0 2.237706 -1.430490 -0.070764 18 6 0 -1.046277 1.105628 0.034965 19 1 0 -2.046947 0.667994 0.028073 20 1 0 -0.942113 1.705755 0.941037 21 1 0 -0.955879 1.764972 -0.830516 22 1 0 -0.105964 -0.603113 -0.912636 23 1 0 -0.092626 -0.662508 0.851347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443918 0.000000 3 C 2.389306 1.363219 0.000000 4 C 3.657995 2.318283 1.445663 0.000000 5 C 4.808387 3.585630 2.427685 1.363685 0.000000 6 N 6.052599 4.743424 3.709197 2.425432 1.341748 7 C 7.233276 6.013248 4.846436 3.733107 2.436116 8 H 7.096237 6.019680 4.734783 3.889334 2.527373 9 H 7.987985 6.741321 5.613816 4.450736 3.215082 10 H 7.761711 6.532519 5.416314 4.287605 3.086904 11 C 6.496832 5.076798 4.361544 2.919085 2.431585 12 H 6.114065 4.689683 4.164965 2.775688 2.684598 13 H 6.465438 5.047235 4.474844 3.079661 2.838783 14 H 7.563651 6.146933 5.399182 3.967393 3.309623 15 H 4.927415 3.930911 2.598086 2.100319 1.084494 16 H 3.905453 2.462046 2.170330 1.079989 2.148840 17 O 2.666636 2.261664 1.224869 2.392547 2.863771 18 C 1.513841 2.389272 3.661984 4.692029 5.974772 19 H 2.143007 3.340939 4.503706 5.658703 6.891185 20 H 2.161642 2.655793 3.949338 4.798074 6.106896 21 H 2.161696 2.656090 3.950400 4.799818 6.112729 22 H 1.091492 2.073183 2.655558 3.986577 5.001504 23 H 1.091436 2.073193 2.654300 3.984891 4.994757 6 7 8 9 10 6 N 0.000000 7 C 1.456308 0.000000 8 H 2.090272 1.088306 0.000000 9 H 2.100990 1.092095 1.772174 0.000000 10 H 2.113709 1.094704 1.772851 1.774457 0.000000 11 C 1.454606 2.488029 3.401801 2.752304 2.802657 12 H 2.099914 3.319587 4.113704 3.457086 3.819406 13 H 2.117561 3.085852 3.977147 3.548389 3.059451 14 H 2.083055 2.531851 3.579217 2.410141 2.735492 15 H 2.049591 2.567758 2.181055 3.397629 3.249054 16 H 2.766976 4.201531 4.590466 4.812957 4.665026 17 O 4.203206 5.066485 4.687218 5.864859 5.664224 18 C 7.114325 8.401234 8.387220 9.119323 8.890037 19 H 8.082948 9.323187 9.230448 10.058692 9.820421 20 H 7.167031 8.473501 8.546730 9.238089 8.842760 21 H 7.164055 8.513127 8.573839 9.126089 9.074175 22 H 6.273573 7.385576 7.148041 8.066540 8.032190 23 H 6.277346 7.340404 7.115917 8.192854 7.771296 11 12 13 14 15 11 C 0.000000 12 H 1.091431 0.000000 13 H 1.095394 1.775461 0.000000 14 H 1.088249 1.769232 1.774522 0.000000 15 H 3.383904 3.707705 3.806671 4.128875 0.000000 16 H 2.685014 2.307190 2.679464 3.752901 3.082528 17 O 5.147209 5.077003 5.340378 6.117464 2.531686 18 C 7.308520 6.803691 7.175236 8.372611 6.259014 19 H 8.354011 7.863014 8.230497 9.420898 7.067325 20 H 7.234577 6.791627 6.941188 8.303040 6.487324 21 H 7.228000 6.579709 7.176854 8.250127 6.501781 22 H 6.839155 6.407551 6.971238 7.864193 4.984774 23 H 6.846534 6.624534 6.729910 7.919905 4.966241 16 17 18 19 20 16 H 0.000000 17 O 3.309918 0.000000 18 C 4.624291 4.150616 0.000000 19 H 5.675865 4.771965 1.092205 0.000000 20 H 4.588068 4.579413 1.091773 1.769494 0.000000 21 H 4.588301 4.581177 1.091771 1.769454 1.772596 22 H 4.372400 2.624136 2.168394 2.503609 3.076706 23 H 4.372627 2.621170 2.168463 2.503474 2.517607 21 22 23 21 H 0.000000 22 H 2.517325 0.000000 23 H 3.076772 1.765032 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278240 -0.255451 0.005919 2 8 0 -1.975215 0.366649 0.010109 3 6 0 -0.898683 -0.468982 -0.024036 4 6 0 0.341113 0.274483 -0.013650 5 6 0 1.527924 -0.396949 -0.030765 6 7 0 2.761737 0.129425 -0.061131 7 6 0 3.940055 -0.710382 0.103557 8 1 0 3.657150 -1.757723 0.017238 9 1 0 4.678029 -0.481606 -0.668277 10 1 0 4.402579 -0.553133 1.083211 11 6 0 2.956515 1.570716 -0.036187 12 1 0 2.328081 2.051141 -0.788174 13 1 0 2.710812 1.992243 0.944543 14 1 0 3.997445 1.794367 -0.261420 15 1 0 1.494226 -1.480918 -0.029015 16 1 0 0.280863 1.352430 0.014214 17 8 0 -1.028958 -1.686489 -0.055799 18 6 0 -4.315516 0.846320 0.049226 19 1 0 -5.315697 0.407520 0.047387 20 1 0 -4.209199 1.450506 0.952346 21 1 0 -4.228597 1.501992 -0.819396 22 1 0 -3.376214 -0.865458 -0.893885 23 1 0 -3.357266 -0.917156 0.870289 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803652 0.4817328 0.4334462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4659841505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.11D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000007 0.000004 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9850032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1682 946. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1259 73. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -479.934356274 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000402 -0.000003516 0.000005366 2 8 -0.000010279 0.000008886 -0.000006474 3 6 0.000015217 -0.000014030 0.000002404 4 6 0.000003129 -0.000004224 0.000000895 5 6 -0.000018773 -0.000003432 0.000001613 6 7 0.000006372 0.000013442 0.000006488 7 6 0.000004877 0.000000003 -0.000001738 8 1 0.000000039 0.000004592 -0.000001959 9 1 0.000002862 0.000000278 -0.000000023 10 1 0.000000394 0.000000386 -0.000001238 11 6 -0.000003111 -0.000001391 -0.000003173 12 1 0.000000227 -0.000001626 0.000001383 13 1 0.000000011 -0.000001677 0.000000619 14 1 0.000001690 0.000002155 0.000000546 15 1 0.000004224 0.000002074 -0.000002235 16 1 -0.000003687 -0.000000361 -0.000000532 17 8 0.000000568 0.000003691 -0.000000769 18 6 -0.000002260 0.000000938 0.000000940 19 1 -0.000001221 -0.000002065 -0.000000111 20 1 -0.000000968 -0.000002608 0.000000441 21 1 -0.000001191 -0.000001551 0.000000682 22 1 0.000000085 0.000001120 -0.000001646 23 1 0.000001394 -0.000001084 -0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018773 RMS 0.000004739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018042 RMS 0.000003201 Search for a local minimum. Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -8.06D-08 DEPred=-5.55D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.08D-02 DXMaxT set to 2.57D-01 ITU= 0 0 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00045 0.00174 0.00478 0.00579 0.01148 Eigenvalues --- 0.01344 0.02055 0.02177 0.02254 0.02586 Eigenvalues --- 0.02665 0.05368 0.05651 0.05832 0.05890 Eigenvalues --- 0.07385 0.07448 0.07471 0.07572 0.07635 Eigenvalues --- 0.11348 0.13623 0.14898 0.15923 0.15949 Eigenvalues --- 0.15986 0.16000 0.16000 0.16009 0.16030 Eigenvalues --- 0.16127 0.16426 0.16561 0.21387 0.22110 Eigenvalues --- 0.22672 0.24290 0.24631 0.25925 0.26366 Eigenvalues --- 0.28765 0.31124 0.33214 0.33952 0.34240 Eigenvalues --- 0.34563 0.34593 0.34601 0.34612 0.34670 Eigenvalues --- 0.34715 0.34806 0.35019 0.35105 0.35447 Eigenvalues --- 0.36143 0.37785 0.38364 0.42647 0.51347 Eigenvalues --- 0.54022 0.56806 0.88542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.94137908D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20342 -0.19259 -0.05718 0.04635 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023431 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72861 0.00000 -0.00001 0.00001 -0.00000 2.72861 R2 2.86075 0.00000 -0.00000 0.00002 0.00001 2.86076 R3 2.06262 -0.00000 0.00000 -0.00000 0.00000 2.06262 R4 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R5 2.57611 0.00002 0.00001 0.00003 0.00004 2.57615 R6 2.73191 -0.00000 0.00001 -0.00001 -0.00001 2.73190 R7 2.31467 -0.00000 -0.00001 0.00000 -0.00001 2.31466 R8 2.57699 -0.00000 -0.00000 0.00000 -0.00000 2.57699 R9 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 R10 2.53554 0.00001 -0.00001 0.00003 0.00001 2.53555 R11 2.04940 -0.00000 0.00000 -0.00001 -0.00001 2.04939 R12 2.75202 0.00001 -0.00002 0.00003 0.00000 2.75203 R13 2.74881 -0.00001 -0.00000 -0.00002 -0.00002 2.74879 R14 2.05660 -0.00000 0.00001 -0.00001 -0.00001 2.05659 R15 2.06376 0.00000 0.00001 0.00000 0.00001 2.06377 R16 2.06869 -0.00000 -0.00000 -0.00000 -0.00001 2.06869 R17 2.06251 -0.00000 0.00001 -0.00001 0.00000 2.06251 R18 2.06999 -0.00000 -0.00000 -0.00000 -0.00001 2.06999 R19 2.05649 0.00000 -0.00001 0.00001 0.00000 2.05649 R20 2.06397 0.00000 -0.00000 0.00000 0.00000 2.06397 R21 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 R22 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A1 1.88041 0.00000 -0.00001 0.00002 0.00002 1.88042 A2 1.90094 -0.00000 0.00001 -0.00002 -0.00001 1.90093 A3 1.90101 -0.00000 0.00001 -0.00001 -0.00000 1.90101 A4 1.94854 -0.00000 -0.00001 -0.00001 -0.00002 1.94853 A5 1.94870 -0.00000 -0.00000 0.00000 0.00000 1.94870 A6 1.88341 0.00000 0.00000 0.00001 0.00001 1.88341 A7 2.03585 0.00000 -0.00001 0.00002 0.00001 2.03586 A8 1.94102 -0.00001 -0.00001 -0.00001 -0.00003 1.94099 A9 2.12464 0.00000 -0.00000 0.00001 0.00001 2.12464 A10 2.21753 0.00000 0.00002 0.00000 0.00002 2.21755 A11 2.08640 0.00001 -0.00000 0.00003 0.00003 2.08643 A12 2.05516 -0.00001 -0.00001 -0.00002 -0.00004 2.05512 A13 2.14160 0.00000 0.00002 -0.00001 0.00001 2.14161 A14 2.22360 0.00000 -0.00003 0.00001 -0.00002 2.22358 A15 2.05450 0.00000 0.00002 0.00001 0.00003 2.05454 A16 2.00504 -0.00000 0.00001 -0.00002 -0.00001 2.00503 A17 2.11208 -0.00000 0.00002 0.00001 0.00004 2.11212 A18 2.10768 0.00000 -0.00002 0.00001 -0.00000 2.10767 A19 2.05004 -0.00000 0.00009 -0.00003 0.00006 2.05010 A20 1.91311 -0.00000 0.00002 -0.00004 -0.00003 1.91308 A21 1.92413 0.00000 0.00001 0.00004 0.00005 1.92418 A22 1.93930 0.00000 -0.00000 0.00001 0.00001 1.93931 A23 1.89780 -0.00000 -0.00001 -0.00000 -0.00002 1.89778 A24 1.89552 0.00000 -0.00000 0.00000 -0.00000 1.89552 A25 1.89322 -0.00000 -0.00001 -0.00000 -0.00001 1.89322 A26 1.92542 -0.00000 0.00002 -0.00002 0.00000 1.92542 A27 1.94616 -0.00000 -0.00000 -0.00002 -0.00003 1.94613 A28 1.90516 0.00000 0.00001 0.00001 0.00001 1.90517 A29 1.89476 0.00000 -0.00002 0.00002 0.00000 1.89477 A30 1.89409 0.00000 0.00001 0.00001 0.00002 1.89411 A31 1.89734 0.00000 -0.00002 0.00001 -0.00001 1.89733 A32 1.91242 0.00000 -0.00001 0.00001 -0.00000 1.91242 A33 1.93875 0.00000 0.00000 -0.00000 0.00000 1.93875 A34 1.93882 0.00000 0.00000 0.00000 0.00000 1.93883 A35 1.88904 -0.00000 0.00000 -0.00001 -0.00000 1.88904 A36 1.88898 -0.00000 0.00000 -0.00001 -0.00001 1.88897 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 D1 3.14011 -0.00000 -0.00010 -0.00015 -0.00025 3.13986 D2 -1.02663 -0.00000 -0.00011 -0.00015 -0.00026 -1.02689 D3 1.02343 -0.00000 -0.00010 -0.00016 -0.00026 1.02317 D4 -3.14135 -0.00000 -0.00001 -0.00002 -0.00003 -3.14138 D5 -1.05504 -0.00000 -0.00001 -0.00002 -0.00003 -1.05507 D6 1.05554 -0.00000 -0.00000 -0.00002 -0.00002 1.05552 D7 1.05537 -0.00000 -0.00001 -0.00001 -0.00002 1.05535 D8 -3.14151 -0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D9 -1.03092 0.00000 -0.00000 -0.00001 -0.00001 -1.03093 D10 -1.05471 0.00000 -0.00000 -0.00002 -0.00002 -1.05472 D11 1.03161 -0.00000 -0.00000 -0.00002 -0.00002 1.03159 D12 -3.14099 0.00000 0.00000 -0.00001 -0.00001 -3.14101 D13 -3.13998 0.00000 0.00002 0.00006 0.00008 -3.13989 D14 -0.00081 0.00000 0.00003 0.00006 0.00009 -0.00072 D15 3.13043 0.00000 0.00005 0.00004 0.00009 3.13052 D16 -0.00428 0.00000 0.00005 -0.00000 0.00005 -0.00424 D17 -0.00857 0.00000 0.00004 0.00004 0.00008 -0.00850 D18 3.13990 0.00000 0.00004 -0.00000 0.00004 3.13993 D19 3.10732 -0.00000 0.00010 -0.00005 0.00005 3.10737 D20 -0.02379 0.00000 0.00003 0.00004 0.00007 -0.02372 D21 -0.04150 0.00000 0.00010 -0.00001 0.00009 -0.04141 D22 3.11057 0.00000 0.00003 0.00008 0.00011 3.11068 D23 2.99699 0.00000 0.00043 0.00005 0.00048 2.99746 D24 0.03495 0.00000 -0.00023 0.00008 -0.00015 0.03479 D25 -0.15483 0.00000 0.00050 -0.00004 0.00046 -0.15437 D26 -3.11687 -0.00000 -0.00016 -0.00001 -0.00017 -3.11704 D27 0.22077 -0.00000 -0.00042 0.00000 -0.00042 0.22035 D28 2.30924 -0.00000 -0.00042 -0.00001 -0.00043 2.30881 D29 -1.87440 0.00000 -0.00043 0.00002 -0.00040 -1.87480 D30 -3.09464 0.00000 0.00021 -0.00003 0.00018 -3.09446 D31 -1.00617 0.00000 0.00021 -0.00003 0.00017 -1.00600 D32 1.09337 0.00000 0.00020 -0.00001 0.00020 1.09357 D33 -0.87136 0.00000 -0.00021 -0.00002 -0.00023 -0.87159 D34 1.23550 0.00000 -0.00022 -0.00002 -0.00024 1.23526 D35 -2.95111 0.00000 -0.00024 -0.00002 -0.00026 -2.95137 D36 2.44359 -0.00000 -0.00084 0.00001 -0.00083 2.44276 D37 -1.73273 -0.00000 -0.00085 0.00000 -0.00085 -1.73358 D38 0.36384 -0.00000 -0.00087 0.00001 -0.00086 0.36298 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-4.168936D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4439 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5138 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3632 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4457 -DE/DX = 0.0 ! ! R7 R(3,17) 1.2249 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3637 -DE/DX = 0.0 ! ! R9 R(4,16) 1.08 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3417 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4563 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4546 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0947 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0914 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0954 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0922 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0918 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,18) 107.7393 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.916 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.9201 -DE/DX = 0.0 ! ! A4 A(18,1,22) 111.6433 -DE/DX = 0.0 ! ! A5 A(18,1,23) 111.6524 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.9113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6456 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.2122 -DE/DX = 0.0 ! ! A9 A(2,3,17) 121.7328 -DE/DX = 0.0 ! ! A10 A(4,3,17) 127.0549 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5421 -DE/DX = 0.0 ! ! A12 A(3,4,16) 117.7518 -DE/DX = 0.0 ! ! A13 A(5,4,16) 122.7048 -DE/DX = 0.0 ! ! A14 A(4,5,6) 127.4028 -DE/DX = 0.0 ! ! A15 A(4,5,15) 117.7144 -DE/DX = 0.0 ! ! A16 A(6,5,15) 114.8804 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.0132 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.761 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.4586 -DE/DX = 0.0 ! ! A20 A(6,7,8) 109.6129 -DE/DX = 0.0 ! ! A21 A(6,7,9) 110.2444 -DE/DX = 0.0 ! ! A22 A(6,7,10) 111.1139 -DE/DX = 0.0 ! ! A23 A(8,7,9) 108.7357 -DE/DX = 0.0 ! ! A24 A(8,7,10) 108.6054 -DE/DX = 0.0 ! ! A25 A(9,7,10) 108.4737 -DE/DX = 0.0 ! ! A26 A(6,11,12) 110.3182 -DE/DX = 0.0 ! ! A27 A(6,11,13) 111.5069 -DE/DX = 0.0 ! ! A28 A(6,11,14) 109.1575 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.5619 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.5233 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.7095 -DE/DX = 0.0 ! ! A32 A(1,18,19) 109.5736 -DE/DX = 0.0 ! ! A33 A(1,18,20) 111.0819 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.0864 -DE/DX = 0.0 ! ! A35 A(19,18,20) 108.2341 -DE/DX = 0.0 ! ! A36 A(19,18,21) 108.2306 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.5438 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 179.9149 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -58.8218 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 58.6383 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -179.9863 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) -60.4493 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) 60.4782 -DE/DX = 0.0 ! ! D7 D(22,1,18,19) 60.468 -DE/DX = 0.0 ! ! D8 D(22,1,18,20) -179.995 -DE/DX = 0.0 ! ! D9 D(22,1,18,21) -59.0675 -DE/DX = 0.0 ! ! D10 D(23,1,18,19) -60.4303 -DE/DX = 0.0 ! ! D11 D(23,1,18,20) 59.1067 -DE/DX = 0.0 ! ! D12 D(23,1,18,21) -179.9657 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9075 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) -0.0467 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.3605 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -0.2455 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) -0.4912 -DE/DX = 0.0 ! ! D18 D(17,3,4,16) 179.9028 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 178.0366 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) -1.3631 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -2.3778 -DE/DX = 0.0 ! ! D22 D(16,4,5,15) 178.2225 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 171.7148 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 2.0023 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) -8.8711 -DE/DX = 0.0 ! ! D26 D(15,5,6,11) -178.5836 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 12.6494 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 132.3098 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) -107.3951 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -177.3097 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) -57.6493 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 62.6457 -DE/DX = 0.0 ! ! D33 D(5,6,11,12) -49.9253 -DE/DX = 0.0 ! ! D34 D(5,6,11,13) 70.7891 -DE/DX = 0.0 ! ! D35 D(5,6,11,14) -169.0863 -DE/DX = 0.0 ! ! D36 D(7,6,11,12) 140.0074 -DE/DX = 0.0 ! ! D37 D(7,6,11,13) -99.2783 -DE/DX = 0.0 ! ! D38 D(7,6,11,14) 20.8464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010127 0.002860 -0.009881 2 8 0 1.293586 0.623432 0.001112 3 6 0 2.369268 -0.213284 -0.033290 4 6 0 3.609871 0.528698 -0.015772 5 6 0 4.795964 -0.144022 -0.032083 6 7 0 6.030466 0.381056 -0.056280 7 6 0 7.207302 -0.460819 0.108449 8 1 0 6.923476 -1.507448 0.016682 9 1 0 7.947961 -0.229539 -0.660059 10 1 0 7.666920 -0.308368 1.090227 11 6 0 6.226807 1.821998 -0.024449 12 1 0 5.601291 2.306416 -0.776307 13 1 0 5.978501 2.239538 0.957332 14 1 0 7.268696 2.045426 -0.245434 15 1 0 4.761025 -1.227949 -0.035159 16 1 0 3.550763 1.606582 0.016597 17 8 0 2.237706 -1.430490 -0.070764 18 6 0 -1.046277 1.105628 0.034965 19 1 0 -2.046947 0.667994 0.028073 20 1 0 -0.942113 1.705755 0.941037 21 1 0 -0.955879 1.764972 -0.830516 22 1 0 -0.105964 -0.603113 -0.912636 23 1 0 -0.092626 -0.662508 0.851347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443918 0.000000 3 C 2.389306 1.363219 0.000000 4 C 3.657995 2.318283 1.445663 0.000000 5 C 4.808387 3.585630 2.427685 1.363685 0.000000 6 N 6.052599 4.743424 3.709197 2.425432 1.341748 7 C 7.233276 6.013248 4.846436 3.733107 2.436116 8 H 7.096237 6.019680 4.734783 3.889334 2.527373 9 H 7.987985 6.741321 5.613816 4.450736 3.215082 10 H 7.761711 6.532519 5.416314 4.287605 3.086904 11 C 6.496832 5.076798 4.361544 2.919085 2.431585 12 H 6.114065 4.689683 4.164965 2.775688 2.684598 13 H 6.465438 5.047235 4.474844 3.079661 2.838783 14 H 7.563651 6.146933 5.399182 3.967393 3.309623 15 H 4.927415 3.930911 2.598086 2.100319 1.084494 16 H 3.905453 2.462046 2.170330 1.079989 2.148840 17 O 2.666636 2.261664 1.224869 2.392547 2.863771 18 C 1.513841 2.389272 3.661984 4.692029 5.974772 19 H 2.143007 3.340939 4.503706 5.658703 6.891185 20 H 2.161642 2.655793 3.949338 4.798074 6.106896 21 H 2.161696 2.656090 3.950400 4.799818 6.112729 22 H 1.091492 2.073183 2.655558 3.986577 5.001504 23 H 1.091436 2.073193 2.654300 3.984891 4.994757 6 7 8 9 10 6 N 0.000000 7 C 1.456308 0.000000 8 H 2.090272 1.088306 0.000000 9 H 2.100990 1.092095 1.772174 0.000000 10 H 2.113709 1.094704 1.772851 1.774457 0.000000 11 C 1.454606 2.488029 3.401801 2.752304 2.802657 12 H 2.099914 3.319587 4.113704 3.457086 3.819406 13 H 2.117561 3.085852 3.977147 3.548389 3.059451 14 H 2.083055 2.531851 3.579217 2.410141 2.735492 15 H 2.049591 2.567758 2.181055 3.397629 3.249054 16 H 2.766976 4.201531 4.590466 4.812957 4.665026 17 O 4.203206 5.066485 4.687218 5.864859 5.664224 18 C 7.114325 8.401234 8.387220 9.119323 8.890037 19 H 8.082948 9.323187 9.230448 10.058692 9.820421 20 H 7.167031 8.473501 8.546730 9.238089 8.842760 21 H 7.164055 8.513127 8.573839 9.126089 9.074175 22 H 6.273573 7.385576 7.148041 8.066540 8.032190 23 H 6.277346 7.340404 7.115917 8.192854 7.771296 11 12 13 14 15 11 C 0.000000 12 H 1.091431 0.000000 13 H 1.095394 1.775461 0.000000 14 H 1.088249 1.769232 1.774522 0.000000 15 H 3.383904 3.707705 3.806671 4.128875 0.000000 16 H 2.685014 2.307190 2.679464 3.752901 3.082528 17 O 5.147209 5.077003 5.340378 6.117464 2.531686 18 C 7.308520 6.803691 7.175236 8.372611 6.259014 19 H 8.354011 7.863014 8.230497 9.420898 7.067325 20 H 7.234577 6.791627 6.941188 8.303040 6.487324 21 H 7.228000 6.579709 7.176854 8.250127 6.501781 22 H 6.839155 6.407551 6.971238 7.864193 4.984774 23 H 6.846534 6.624534 6.729910 7.919905 4.966241 16 17 18 19 20 16 H 0.000000 17 O 3.309918 0.000000 18 C 4.624291 4.150616 0.000000 19 H 5.675865 4.771965 1.092205 0.000000 20 H 4.588068 4.579413 1.091773 1.769494 0.000000 21 H 4.588301 4.581177 1.091771 1.769454 1.772596 22 H 4.372400 2.624136 2.168394 2.503609 3.076706 23 H 4.372627 2.621170 2.168463 2.503474 2.517607 21 22 23 21 H 0.000000 22 H 2.517325 0.000000 23 H 3.076772 1.765032 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278240 -0.255451 0.005919 2 8 0 -1.975215 0.366649 0.010109 3 6 0 -0.898683 -0.468982 -0.024036 4 6 0 0.341113 0.274483 -0.013650 5 6 0 1.527924 -0.396949 -0.030765 6 7 0 2.761737 0.129425 -0.061131 7 6 0 3.940055 -0.710382 0.103557 8 1 0 3.657150 -1.757723 0.017238 9 1 0 4.678029 -0.481606 -0.668277 10 1 0 4.402579 -0.553133 1.083211 11 6 0 2.956515 1.570716 -0.036187 12 1 0 2.328081 2.051141 -0.788174 13 1 0 2.710812 1.992243 0.944543 14 1 0 3.997445 1.794367 -0.261420 15 1 0 1.494226 -1.480918 -0.029015 16 1 0 0.280863 1.352430 0.014214 17 8 0 -1.028958 -1.686489 -0.055799 18 6 0 -4.315516 0.846320 0.049226 19 1 0 -5.315697 0.407520 0.047387 20 1 0 -4.209199 1.450506 0.952346 21 1 0 -4.228597 1.501992 -0.819396 22 1 0 -3.376214 -0.865458 -0.893885 23 1 0 -3.357266 -0.917156 0.870289 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803652 0.4817328 0.4334462 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15542 -19.09383 -14.35991 -10.28829 -10.22301 Alpha occ. eigenvalues -- -10.22075 -10.20877 -10.20670 -10.16274 -10.15749 Alpha occ. eigenvalues -- -1.09079 -1.00281 -0.97313 -0.79313 -0.76594 Alpha occ. eigenvalues -- -0.73879 -0.69998 -0.63938 -0.58411 -0.55397 Alpha occ. eigenvalues -- -0.53143 -0.49665 -0.48803 -0.48040 -0.47467 Alpha occ. eigenvalues -- -0.45450 -0.41914 -0.41652 -0.41547 -0.40170 Alpha occ. eigenvalues -- -0.39744 -0.39002 -0.38338 -0.36278 -0.34954 Alpha occ. eigenvalues -- -0.32767 -0.29853 -0.27420 -0.21628 Alpha virt. eigenvalues -- -0.02769 0.00106 0.01284 0.02215 0.03088 Alpha virt. eigenvalues -- 0.03827 0.03890 0.04606 0.04981 0.05044 Alpha virt. eigenvalues -- 0.05861 0.06175 0.07216 0.07656 0.07874 Alpha virt. eigenvalues -- 0.08822 0.09038 0.09914 0.10661 0.10933 Alpha virt. eigenvalues -- 0.11602 0.12079 0.12475 0.13390 0.13665 Alpha virt. eigenvalues -- 0.15451 0.15816 0.16554 0.17266 0.18059 Alpha virt. eigenvalues -- 0.18216 0.18531 0.19396 0.20255 0.20606 Alpha virt. eigenvalues -- 0.21373 0.21530 0.21612 0.21973 0.22799 Alpha virt. eigenvalues -- 0.23539 0.23903 0.24050 0.24625 0.25177 Alpha virt. eigenvalues -- 0.25968 0.26619 0.27993 0.28579 0.28769 Alpha virt. eigenvalues -- 0.29074 0.29661 0.30045 0.30685 0.31419 Alpha virt. eigenvalues -- 0.33701 0.34414 0.35766 0.36202 0.38364 Alpha virt. eigenvalues -- 0.39290 0.40319 0.41145 0.42172 0.42479 Alpha virt. eigenvalues -- 0.44462 0.46170 0.47248 0.48676 0.49477 Alpha virt. eigenvalues -- 0.49651 0.50623 0.52325 0.52961 0.54495 Alpha virt. eigenvalues -- 0.55275 0.56199 0.56764 0.57591 0.58006 Alpha virt. eigenvalues -- 0.59052 0.59880 0.59991 0.61722 0.61800 Alpha virt. eigenvalues -- 0.63199 0.64454 0.64550 0.65617 0.65889 Alpha virt. eigenvalues -- 0.67278 0.68032 0.69642 0.70105 0.70673 Alpha virt. eigenvalues -- 0.71287 0.73283 0.73604 0.74751 0.75686 Alpha virt. eigenvalues -- 0.77371 0.78314 0.79524 0.81493 0.83352 Alpha virt. eigenvalues -- 0.84851 0.85846 0.86954 0.88165 0.90822 Alpha virt. eigenvalues -- 0.91010 0.93006 0.93474 0.95092 0.96340 Alpha virt. eigenvalues -- 0.97985 1.00170 1.01488 1.03535 1.06384 Alpha virt. eigenvalues -- 1.07450 1.08732 1.10587 1.10849 1.11911 Alpha virt. eigenvalues -- 1.12756 1.13716 1.15948 1.16537 1.17312 Alpha virt. eigenvalues -- 1.19275 1.20164 1.21905 1.22968 1.23214 Alpha virt. eigenvalues -- 1.24260 1.26131 1.26936 1.29132 1.32423 Alpha virt. eigenvalues -- 1.32758 1.33981 1.38762 1.41919 1.42528 Alpha virt. eigenvalues -- 1.45079 1.45828 1.46166 1.48223 1.48435 Alpha virt. eigenvalues -- 1.52443 1.55944 1.56056 1.56740 1.59574 Alpha virt. eigenvalues -- 1.60970 1.65384 1.72152 1.72703 1.74033 Alpha virt. eigenvalues -- 1.74412 1.75743 1.77064 1.77171 1.79500 Alpha virt. eigenvalues -- 1.80360 1.83830 1.85515 1.86949 1.87897 Alpha virt. eigenvalues -- 1.90344 1.91706 1.94016 1.96063 2.02302 Alpha virt. eigenvalues -- 2.04407 2.06012 2.12608 2.14336 2.16653 Alpha virt. eigenvalues -- 2.18033 2.19178 2.19599 2.21449 2.22615 Alpha virt. eigenvalues -- 2.23465 2.25230 2.28928 2.30585 2.32528 Alpha virt. eigenvalues -- 2.33675 2.34432 2.36644 2.38090 2.38857 Alpha virt. eigenvalues -- 2.39480 2.41756 2.46177 2.47339 2.49698 Alpha virt. eigenvalues -- 2.50652 2.52585 2.57339 2.64888 2.66712 Alpha virt. eigenvalues -- 2.67062 2.68486 2.69457 2.69771 2.72690 Alpha virt. eigenvalues -- 2.74626 2.77288 2.77450 2.78886 2.81242 Alpha virt. eigenvalues -- 2.83264 2.87025 2.89216 2.89595 2.94166 Alpha virt. eigenvalues -- 2.96578 3.00782 3.11431 3.11853 3.16635 Alpha virt. eigenvalues -- 3.17284 3.18368 3.20002 3.21726 3.23665 Alpha virt. eigenvalues -- 3.24835 3.27702 3.30040 3.32127 3.33101 Alpha virt. eigenvalues -- 3.34898 3.36979 3.38804 3.39723 3.41045 Alpha virt. eigenvalues -- 3.41466 3.43383 3.44775 3.48592 3.49027 Alpha virt. eigenvalues -- 3.51034 3.53845 3.55217 3.56566 3.59692 Alpha virt. eigenvalues -- 3.60801 3.61933 3.63973 3.66556 3.69070 Alpha virt. eigenvalues -- 3.73485 3.75038 3.75274 3.78941 3.82821 Alpha virt. eigenvalues -- 3.90325 3.95395 3.96921 4.01266 4.06420 Alpha virt. eigenvalues -- 4.10538 4.18352 4.21050 4.21578 4.23464 Alpha virt. eigenvalues -- 4.23703 4.25934 4.26673 4.47945 4.50956 Alpha virt. eigenvalues -- 4.79844 5.00738 5.01539 5.07942 5.09232 Alpha virt. eigenvalues -- 5.15508 5.18982 5.31116 5.39872 5.47201 Alpha virt. eigenvalues -- 5.56276 5.76695 5.84288 6.10610 6.78791 Alpha virt. eigenvalues -- 6.91612 6.95816 7.01431 7.06600 7.12956 Alpha virt. eigenvalues -- 7.24391 7.28378 7.47350 7.52786 23.88688 Alpha virt. eigenvalues -- 23.93491 24.01312 24.03400 24.07948 24.08287 Alpha virt. eigenvalues -- 24.18935 35.58640 50.02257 50.04876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192529 0.116246 0.046909 -0.295906 -0.034097 0.000166 2 O 0.116246 8.443787 0.162877 -0.097366 0.034448 -0.000489 3 C 0.046909 0.162877 6.434940 -1.298211 -0.009605 -0.029629 4 C -0.295906 -0.097366 -1.298211 7.313204 0.098838 -0.140683 5 C -0.034097 0.034448 -0.009605 0.098838 5.450197 0.371196 6 N 0.000166 -0.000489 -0.029629 -0.140683 0.371196 6.407765 7 C 0.000310 0.000590 0.020847 -0.044348 -0.109840 0.328394 8 H -0.000030 0.000006 -0.001044 0.012404 0.012750 -0.053441 9 H -0.000008 -0.000002 -0.001218 -0.003264 -0.005139 -0.046303 10 H -0.000004 -0.000006 -0.001894 0.009105 -0.023232 -0.034662 11 C -0.004777 -0.000691 -0.103658 0.116506 -0.130534 0.338389 12 H 0.000085 -0.000175 -0.001060 0.021599 -0.017869 -0.045370 13 H -0.000016 -0.000061 0.001673 0.024321 -0.022381 -0.039092 14 H 0.000006 0.000021 0.002184 -0.005653 0.007987 -0.034952 15 H 0.001119 0.000269 -0.016069 0.018472 0.398154 -0.070415 16 H 0.008051 0.010961 0.016014 0.396983 -0.080600 -0.005493 17 O -0.074915 -0.075677 0.395703 -0.008388 -0.026432 0.003545 18 C 0.107976 -0.050589 0.075084 -0.026959 0.008513 -0.000206 19 H -0.052895 0.010725 0.003857 0.002540 0.000002 0.000000 20 H -0.031422 -0.000443 -0.005222 0.000215 -0.000872 -0.000001 21 H -0.031376 -0.000456 -0.005096 0.000861 -0.000773 -0.000002 22 H 0.435210 -0.038621 -0.020328 0.014242 -0.003709 -0.000025 23 H 0.432913 -0.038358 -0.019247 0.015275 -0.004362 -0.000027 7 8 9 10 11 12 1 C 0.000310 -0.000030 -0.000008 -0.000004 -0.004777 0.000085 2 O 0.000590 0.000006 -0.000002 -0.000006 -0.000691 -0.000175 3 C 0.020847 -0.001044 -0.001218 -0.001894 -0.103658 -0.001060 4 C -0.044348 0.012404 -0.003264 0.009105 0.116506 0.021599 5 C -0.109840 0.012750 -0.005139 -0.023232 -0.130534 -0.017869 6 N 0.328394 -0.053441 -0.046303 -0.034662 0.338389 -0.045370 7 C 4.940066 0.398671 0.427934 0.413781 -0.053179 0.001493 8 H 0.398671 0.538130 -0.020439 -0.026741 0.000367 -0.000331 9 H 0.427934 -0.020439 0.558391 -0.048612 -0.004512 0.001625 10 H 0.413781 -0.026741 -0.048612 0.564050 0.006954 -0.001142 11 C -0.053179 0.000367 -0.004512 0.006954 4.935942 0.412758 12 H 0.001493 -0.000331 0.001625 -0.001142 0.412758 0.553297 13 H -0.005919 -0.000489 -0.001715 0.005129 0.418771 -0.042664 14 H 0.009880 0.000706 0.003752 -0.002775 0.393815 -0.019442 15 H -0.012494 0.007216 0.000447 0.000169 0.005151 -0.000046 16 H 0.000302 0.000055 0.000022 0.000028 -0.006528 -0.001273 17 O 0.001948 -0.000141 -0.000006 -0.000013 -0.002360 -0.000030 18 C -0.000112 -0.000004 0.000000 0.000000 0.000571 0.000026 19 H -0.000000 0.000000 0.000000 0.000000 0.000004 -0.000000 20 H -0.000002 0.000000 0.000000 -0.000000 -0.000004 0.000000 21 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000020 0.000000 0.000000 -0.000000 0.000022 0.000002 23 H -0.000035 -0.000000 -0.000000 0.000000 0.000049 -0.000001 13 14 15 16 17 18 1 C -0.000016 0.000006 0.001119 0.008051 -0.074915 0.107976 2 O -0.000061 0.000021 0.000269 0.010961 -0.075677 -0.050589 3 C 0.001673 0.002184 -0.016069 0.016014 0.395703 0.075084 4 C 0.024321 -0.005653 0.018472 0.396983 -0.008388 -0.026959 5 C -0.022381 0.007987 0.398154 -0.080600 -0.026432 0.008513 6 N -0.039092 -0.034952 -0.070415 -0.005493 0.003545 -0.000206 7 C -0.005919 0.009880 -0.012494 0.000302 0.001948 -0.000112 8 H -0.000489 0.000706 0.007216 0.000055 -0.000141 -0.000004 9 H -0.001715 0.003752 0.000447 0.000022 -0.000006 0.000000 10 H 0.005129 -0.002775 0.000169 0.000028 -0.000013 0.000000 11 C 0.418771 0.393815 0.005151 -0.006528 -0.002360 0.000571 12 H -0.042664 -0.019442 -0.000046 -0.001273 -0.000030 0.000026 13 H 0.550972 -0.028539 -0.000308 -0.000696 -0.000046 0.000042 14 H -0.028539 0.534763 -0.000146 0.000203 0.000010 -0.000005 15 H -0.000308 -0.000146 0.530226 0.006446 0.009896 -0.000137 16 H -0.000696 0.000203 0.006446 0.563966 0.003908 -0.001764 17 O -0.000046 0.000010 0.009896 0.003908 8.362549 0.003429 18 C 0.000042 -0.000005 -0.000137 -0.001764 0.003429 5.221381 19 H -0.000000 -0.000000 -0.000000 -0.000001 0.000484 0.415344 20 H -0.000000 0.000000 0.000000 0.000005 -0.000153 0.415862 21 H 0.000000 0.000000 0.000000 0.000005 -0.000161 0.414944 22 H -0.000000 0.000000 0.000018 0.000046 0.000271 -0.036277 23 H 0.000001 -0.000000 0.000010 0.000049 0.000011 -0.035336 19 20 21 22 23 1 C -0.052895 -0.031422 -0.031376 0.435210 0.432913 2 O 0.010725 -0.000443 -0.000456 -0.038621 -0.038358 3 C 0.003857 -0.005222 -0.005096 -0.020328 -0.019247 4 C 0.002540 0.000215 0.000861 0.014242 0.015275 5 C 0.000002 -0.000872 -0.000773 -0.003709 -0.004362 6 N 0.000000 -0.000001 -0.000002 -0.000025 -0.000027 7 C -0.000000 -0.000002 -0.000001 -0.000020 -0.000035 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C 0.000004 -0.000004 -0.000000 0.000022 0.000049 12 H -0.000000 0.000000 -0.000000 0.000002 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000018 0.000010 16 H -0.000001 0.000005 0.000005 0.000046 0.000049 17 O 0.000484 -0.000153 -0.000161 0.000271 0.000011 18 C 0.415344 0.415862 0.414944 -0.036277 -0.035336 19 H 0.546734 -0.026619 -0.026646 -0.003348 -0.003395 20 H -0.026619 0.558409 -0.033204 0.007067 -0.007900 21 H -0.026646 -0.033204 0.558525 -0.007888 0.007047 22 H -0.003348 0.007067 -0.007888 0.573617 -0.045484 23 H -0.003395 -0.007900 0.007047 -0.045484 0.573533 Mulliken charges: 1 1 C 0.183927 2 O -0.476997 3 C 0.352193 4 C -0.123786 5 C 0.087362 6 N 0.051335 7 C -0.318266 8 H 0.132356 9 H 0.139046 10 H 0.139864 11 C -0.323057 12 H 0.138521 13 H 0.141019 14 H 0.138184 15 H 0.122022 16 H 0.089311 17 O -0.593432 18 C -0.511785 19 H 0.133214 20 H 0.124283 21 H 0.124220 22 H 0.125207 23 H 0.125258 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.434392 2 O -0.476997 3 C 0.352193 4 C -0.034475 5 C 0.209385 6 N 0.051335 7 C 0.093000 11 C 0.094667 17 O -0.593432 18 C -0.130068 Electronic spatial extent (au): = 2577.7025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6632 Y= 2.6435 Z= 0.2075 Tot= 5.3644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7604 YY= -65.3104 ZZ= -62.8366 XY= -1.1798 XZ= 0.2536 YZ= -0.4437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.2088 YY= -10.3412 ZZ= -7.8675 XY= -1.1798 XZ= 0.2536 YZ= -0.4437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.2031 YYY= 13.2367 ZZZ= 0.6105 XYY= 19.3323 XXY= -1.0976 XXZ= 0.5689 XZZ= -2.7522 YZZ= -0.3462 YYZ= -0.0013 XYZ= -0.2882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2535.6587 YYYY= -428.6644 ZZZZ= -95.6492 XXXY= 20.7379 XXXZ= -3.7706 YYYX= -8.8631 YYYZ= -1.5489 ZZZX= 2.5542 ZZZY= 0.5218 XXYY= -541.2222 XXZZ= -502.9502 YYZZ= -83.4291 XXYZ= -3.4258 YYXZ= -1.5349 ZZXY= 2.5114 N-N= 5.244659841505D+02 E-N=-2.169272937346D+03 KE= 4.779416064838D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydr ofuran) Temperature=298\\C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1\\0,1\C,-0.0101269795,0.0028597629,-0.0098806054\O,1.2935864421,0.62 3431892,0.0011115456\C,2.3692675383,-0.2132837629,-0.0332904096\C,3.60 98713028,0.5286980352,-0.0157718305\C,4.7959644386,-0.1440221789,-0.03 2083145\N,6.0304662925,0.3810557557,-0.0562804853\C,7.2073022469,-0.46 08194613,0.1084493038\H,6.9234758788,-1.50744802,0.016682305\H,7.94796 11635,-0.2295388306,-0.6600589033\H,7.6669202949,-0.3083677269,1.09022 71078\C,6.2268073077,1.8219982964,-0.0244485211\H,5.6012906422,2.30641 55659,-0.7763066685\H,5.9785009235,2.2395376919,0.9573315911\H,7.26869 57367,2.0454258987,-0.2454342634\H,4.7610252215,-1.2279487703,-0.03515 93206\H,3.5507630469,1.6065823852,0.0165967596\O,2.237705558,-1.430489 983,-0.0707641684\C,-1.0462768674,1.1056276456,0.0349653894\H,-2.04694 70351,0.6679935409,0.0280731291\H,-0.9421134369,1.7057548588,0.9410372 195\H,-0.9558788971,1.7649721949,-0.8305159392\H,-0.1059644256,-0.6031 132946,-0.9126356643\H,-0.0926263931,-0.6625084958,0.8513465736\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-479.9343563\RMSD=9.523e-09\RMSF=4.73 9e-06\Dipole=1.8355795,1.0375586,0.0919415\Quadrupole=13.5343597,-7.68 34972,-5.8508625,-0.9013616,0.2452477,-0.3409131\PG=C01 [X(C7H13N1O2)] \\@ The archive entry for this job was punched. THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 2 hours 2 minutes 5.4 seconds. Elapsed time: 0 days 0 hours 7 minutes 47.5 seconds. File lengths (MBytes): RWF= 180 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 12:41:54 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=298000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" ----------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0101269795,0.0028597629,-0.0098806054 O,0,1.2935864421,0.623431892,0.0011115456 C,0,2.3692675383,-0.2132837629,-0.0332904096 C,0,3.6098713028,0.5286980352,-0.0157718305 C,0,4.7959644386,-0.1440221789,-0.032083145 N,0,6.0304662925,0.3810557557,-0.0562804853 C,0,7.2073022469,-0.4608194613,0.1084493038 H,0,6.9234758788,-1.50744802,0.016682305 H,0,7.9479611635,-0.2295388306,-0.6600589033 H,0,7.6669202949,-0.3083677269,1.0902271078 C,0,6.2268073077,1.8219982964,-0.0244485211 H,0,5.6012906422,2.3064155659,-0.7763066685 H,0,5.9785009235,2.2395376919,0.9573315911 H,0,7.2686957367,2.0454258987,-0.2454342634 H,0,4.7610252215,-1.2279487703,-0.0351593206 H,0,3.5507630469,1.6065823852,0.0165967596 O,0,2.237705558,-1.430489983,-0.0707641684 C,0,-1.0462768674,1.1056276456,0.0349653894 H,0,-2.0469470351,0.6679935409,0.0280731291 H,0,-0.9421134369,1.7057548588,0.9410372195 H,0,-0.9558788971,1.7649721949,-0.8305159392 H,0,-0.1059644256,-0.6031132946,-0.9126356643 H,0,-0.0926263931,-0.6625084958,0.8513465736 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4439 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5138 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3632 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4457 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.2249 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3637 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.08 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3417 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.0845 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4563 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4546 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0921 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0914 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0922 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0918 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0918 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 107.7393 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 108.916 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 108.9201 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 111.6433 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 111.6524 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.9113 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.6456 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.2122 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 121.7328 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 127.0549 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.5421 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 117.7518 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 122.7048 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 127.4028 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 117.7144 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 114.8804 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.0132 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.761 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 117.4586 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 109.6129 calculate D2E/DX2 analytically ! ! A21 A(6,7,9) 110.2444 calculate D2E/DX2 analytically ! ! A22 A(6,7,10) 111.1139 calculate D2E/DX2 analytically ! ! A23 A(8,7,9) 108.7357 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 108.6054 calculate D2E/DX2 analytically ! ! A25 A(9,7,10) 108.4737 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 110.3182 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 111.5069 calculate D2E/DX2 analytically ! ! A28 A(6,11,14) 109.1575 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.5619 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.5233 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.7095 calculate D2E/DX2 analytically ! ! A32 A(1,18,19) 109.5736 calculate D2E/DX2 analytically ! ! A33 A(1,18,20) 111.0819 calculate D2E/DX2 analytically ! ! A34 A(1,18,21) 111.0864 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 108.2341 calculate D2E/DX2 analytically ! ! A36 A(19,18,21) 108.2306 calculate D2E/DX2 analytically ! ! A37 A(20,18,21) 108.5438 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 179.9149 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,3) -58.8218 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 58.6383 calculate D2E/DX2 analytically ! ! D4 D(2,1,18,19) -179.9863 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,20) -60.4493 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,21) 60.4782 calculate D2E/DX2 analytically ! ! D7 D(22,1,18,19) 60.468 calculate D2E/DX2 analytically ! ! D8 D(22,1,18,20) -179.995 calculate D2E/DX2 analytically ! ! D9 D(22,1,18,21) -59.0675 calculate D2E/DX2 analytically ! ! D10 D(23,1,18,19) -60.4303 calculate D2E/DX2 analytically ! ! D11 D(23,1,18,20) 59.1067 calculate D2E/DX2 analytically ! ! D12 D(23,1,18,21) -179.9657 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.9075 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,17) -0.0467 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 179.3605 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,16) -0.2455 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,5) -0.4912 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,16) 179.9028 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 178.0366 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,15) -1.3631 calculate D2E/DX2 analytically ! ! D21 D(16,4,5,6) -2.3778 calculate D2E/DX2 analytically ! ! D22 D(16,4,5,15) 178.2225 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 171.7148 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 2.0023 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) -8.8711 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,11) -178.5836 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 12.6494 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,9) 132.3098 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) -107.3951 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) -177.3097 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,9) -57.6493 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 62.6457 calculate D2E/DX2 analytically ! ! D33 D(5,6,11,12) -49.9253 calculate D2E/DX2 analytically ! ! D34 D(5,6,11,13) 70.7891 calculate D2E/DX2 analytically ! ! D35 D(5,6,11,14) -169.0863 calculate D2E/DX2 analytically ! ! D36 D(7,6,11,12) 140.0074 calculate D2E/DX2 analytically ! ! D37 D(7,6,11,13) -99.2783 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,14) 20.8464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010127 0.002860 -0.009881 2 8 0 1.293586 0.623432 0.001112 3 6 0 2.369268 -0.213284 -0.033290 4 6 0 3.609871 0.528698 -0.015772 5 6 0 4.795964 -0.144022 -0.032083 6 7 0 6.030466 0.381056 -0.056280 7 6 0 7.207302 -0.460819 0.108449 8 1 0 6.923476 -1.507448 0.016682 9 1 0 7.947961 -0.229539 -0.660059 10 1 0 7.666920 -0.308368 1.090227 11 6 0 6.226807 1.821998 -0.024449 12 1 0 5.601291 2.306416 -0.776307 13 1 0 5.978501 2.239538 0.957332 14 1 0 7.268696 2.045426 -0.245434 15 1 0 4.761025 -1.227949 -0.035159 16 1 0 3.550763 1.606582 0.016597 17 8 0 2.237706 -1.430490 -0.070764 18 6 0 -1.046277 1.105628 0.034965 19 1 0 -2.046947 0.667994 0.028073 20 1 0 -0.942113 1.705755 0.941037 21 1 0 -0.955879 1.764972 -0.830516 22 1 0 -0.105964 -0.603113 -0.912636 23 1 0 -0.092626 -0.662508 0.851347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443918 0.000000 3 C 2.389306 1.363219 0.000000 4 C 3.657995 2.318283 1.445663 0.000000 5 C 4.808387 3.585630 2.427685 1.363685 0.000000 6 N 6.052599 4.743424 3.709197 2.425432 1.341748 7 C 7.233276 6.013248 4.846436 3.733107 2.436116 8 H 7.096237 6.019680 4.734783 3.889334 2.527373 9 H 7.987985 6.741321 5.613816 4.450736 3.215082 10 H 7.761711 6.532519 5.416314 4.287605 3.086904 11 C 6.496832 5.076798 4.361544 2.919085 2.431585 12 H 6.114065 4.689683 4.164965 2.775688 2.684598 13 H 6.465438 5.047235 4.474844 3.079661 2.838783 14 H 7.563651 6.146933 5.399182 3.967393 3.309623 15 H 4.927415 3.930911 2.598086 2.100319 1.084494 16 H 3.905453 2.462046 2.170330 1.079989 2.148840 17 O 2.666636 2.261664 1.224869 2.392547 2.863771 18 C 1.513841 2.389272 3.661984 4.692029 5.974772 19 H 2.143007 3.340939 4.503706 5.658703 6.891185 20 H 2.161642 2.655793 3.949338 4.798074 6.106896 21 H 2.161696 2.656090 3.950400 4.799818 6.112729 22 H 1.091492 2.073183 2.655558 3.986577 5.001504 23 H 1.091436 2.073193 2.654300 3.984891 4.994757 6 7 8 9 10 6 N 0.000000 7 C 1.456308 0.000000 8 H 2.090272 1.088306 0.000000 9 H 2.100990 1.092095 1.772174 0.000000 10 H 2.113709 1.094704 1.772851 1.774457 0.000000 11 C 1.454606 2.488029 3.401801 2.752304 2.802657 12 H 2.099914 3.319587 4.113704 3.457086 3.819406 13 H 2.117561 3.085852 3.977147 3.548389 3.059451 14 H 2.083055 2.531851 3.579217 2.410141 2.735492 15 H 2.049591 2.567758 2.181055 3.397629 3.249054 16 H 2.766976 4.201531 4.590466 4.812957 4.665026 17 O 4.203206 5.066485 4.687218 5.864859 5.664224 18 C 7.114325 8.401234 8.387220 9.119323 8.890037 19 H 8.082948 9.323187 9.230448 10.058692 9.820421 20 H 7.167031 8.473501 8.546730 9.238089 8.842760 21 H 7.164055 8.513127 8.573839 9.126089 9.074175 22 H 6.273573 7.385576 7.148041 8.066540 8.032190 23 H 6.277346 7.340404 7.115917 8.192854 7.771296 11 12 13 14 15 11 C 0.000000 12 H 1.091431 0.000000 13 H 1.095394 1.775461 0.000000 14 H 1.088249 1.769232 1.774522 0.000000 15 H 3.383904 3.707705 3.806671 4.128875 0.000000 16 H 2.685014 2.307190 2.679464 3.752901 3.082528 17 O 5.147209 5.077003 5.340378 6.117464 2.531686 18 C 7.308520 6.803691 7.175236 8.372611 6.259014 19 H 8.354011 7.863014 8.230497 9.420898 7.067325 20 H 7.234577 6.791627 6.941188 8.303040 6.487324 21 H 7.228000 6.579709 7.176854 8.250127 6.501781 22 H 6.839155 6.407551 6.971238 7.864193 4.984774 23 H 6.846534 6.624534 6.729910 7.919905 4.966241 16 17 18 19 20 16 H 0.000000 17 O 3.309918 0.000000 18 C 4.624291 4.150616 0.000000 19 H 5.675865 4.771965 1.092205 0.000000 20 H 4.588068 4.579413 1.091773 1.769494 0.000000 21 H 4.588301 4.581177 1.091771 1.769454 1.772596 22 H 4.372400 2.624136 2.168394 2.503609 3.076706 23 H 4.372627 2.621170 2.168463 2.503474 2.517607 21 22 23 21 H 0.000000 22 H 2.517325 0.000000 23 H 3.076772 1.765032 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278240 -0.255451 0.005919 2 8 0 -1.975215 0.366649 0.010109 3 6 0 -0.898683 -0.468982 -0.024036 4 6 0 0.341113 0.274483 -0.013650 5 6 0 1.527924 -0.396949 -0.030765 6 7 0 2.761737 0.129425 -0.061131 7 6 0 3.940055 -0.710382 0.103557 8 1 0 3.657150 -1.757723 0.017238 9 1 0 4.678029 -0.481606 -0.668277 10 1 0 4.402579 -0.553133 1.083211 11 6 0 2.956515 1.570716 -0.036187 12 1 0 2.328081 2.051141 -0.788174 13 1 0 2.710812 1.992243 0.944543 14 1 0 3.997445 1.794367 -0.261420 15 1 0 1.494226 -1.480918 -0.029015 16 1 0 0.280863 1.352430 0.014214 17 8 0 -1.028958 -1.686489 -0.055799 18 6 0 -4.315516 0.846320 0.049226 19 1 0 -5.315697 0.407520 0.047387 20 1 0 -4.209199 1.450506 0.952346 21 1 0 -4.228597 1.501992 -0.819396 22 1 0 -3.376214 -0.865458 -0.893885 23 1 0 -3.357266 -0.917156 0.870289 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803652 0.4817328 0.4334462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4659841505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.11D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385316/Gau-329620.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9850032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1635 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1805 965. Error on total polarization charges = 0.01392 SCF Done: E(RB3LYP) = -479.934356274 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 348 NOA= 39 NOB= 39 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.11879064D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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=1868988247. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.67D-14 1.39D-09 XBig12= 1.68D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.67D-14 1.39D-09 XBig12= 2.62D+01 1.43D+00. 69 vectors produced by pass 2 Test12= 1.67D-14 1.39D-09 XBig12= 3.36D-01 7.56D-02. 69 vectors produced by pass 3 Test12= 1.67D-14 1.39D-09 XBig12= 1.33D-03 5.39D-03. 69 vectors produced by pass 4 Test12= 1.67D-14 1.39D-09 XBig12= 2.94D-06 1.79D-04. 50 vectors produced by pass 5 Test12= 1.67D-14 1.39D-09 XBig12= 4.51D-09 6.45D-06. 13 vectors produced by pass 6 Test12= 1.67D-14 1.39D-09 XBig12= 5.65D-12 3.60D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.39D-09 XBig12= 7.33D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 411 with 72 vectors. Isotropic polarizability for W= 0.000000 138.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15542 -19.09383 -14.35991 -10.28830 -10.22301 Alpha occ. eigenvalues -- -10.22075 -10.20877 -10.20670 -10.16274 -10.15749 Alpha occ. eigenvalues -- -1.09079 -1.00281 -0.97313 -0.79313 -0.76594 Alpha occ. eigenvalues -- -0.73879 -0.69998 -0.63938 -0.58411 -0.55397 Alpha occ. eigenvalues -- -0.53143 -0.49665 -0.48803 -0.48040 -0.47467 Alpha occ. eigenvalues -- -0.45450 -0.41914 -0.41652 -0.41547 -0.40170 Alpha occ. eigenvalues -- -0.39744 -0.39002 -0.38338 -0.36278 -0.34954 Alpha occ. eigenvalues -- -0.32767 -0.29853 -0.27420 -0.21628 Alpha virt. eigenvalues -- -0.02769 0.00106 0.01284 0.02215 0.03088 Alpha virt. eigenvalues -- 0.03827 0.03890 0.04606 0.04981 0.05044 Alpha virt. eigenvalues -- 0.05861 0.06175 0.07216 0.07656 0.07874 Alpha virt. eigenvalues -- 0.08822 0.09038 0.09914 0.10661 0.10933 Alpha virt. eigenvalues -- 0.11602 0.12079 0.12475 0.13390 0.13665 Alpha virt. eigenvalues -- 0.15451 0.15816 0.16554 0.17266 0.18059 Alpha virt. eigenvalues -- 0.18216 0.18531 0.19396 0.20255 0.20606 Alpha virt. eigenvalues -- 0.21373 0.21530 0.21612 0.21973 0.22799 Alpha virt. eigenvalues -- 0.23539 0.23903 0.24050 0.24625 0.25177 Alpha virt. eigenvalues -- 0.25968 0.26619 0.27993 0.28579 0.28769 Alpha virt. eigenvalues -- 0.29074 0.29661 0.30045 0.30685 0.31419 Alpha virt. eigenvalues -- 0.33701 0.34414 0.35766 0.36202 0.38364 Alpha virt. eigenvalues -- 0.39290 0.40319 0.41145 0.42172 0.42479 Alpha virt. eigenvalues -- 0.44462 0.46170 0.47248 0.48676 0.49477 Alpha virt. eigenvalues -- 0.49651 0.50623 0.52325 0.52961 0.54495 Alpha virt. eigenvalues -- 0.55275 0.56199 0.56764 0.57591 0.58006 Alpha virt. eigenvalues -- 0.59052 0.59880 0.59991 0.61722 0.61800 Alpha virt. eigenvalues -- 0.63199 0.64454 0.64550 0.65617 0.65889 Alpha virt. eigenvalues -- 0.67278 0.68032 0.69642 0.70105 0.70673 Alpha virt. eigenvalues -- 0.71287 0.73283 0.73604 0.74751 0.75686 Alpha virt. eigenvalues -- 0.77371 0.78314 0.79524 0.81493 0.83352 Alpha virt. eigenvalues -- 0.84851 0.85846 0.86954 0.88165 0.90822 Alpha virt. eigenvalues -- 0.91010 0.93006 0.93474 0.95092 0.96340 Alpha virt. eigenvalues -- 0.97985 1.00170 1.01488 1.03535 1.06384 Alpha virt. eigenvalues -- 1.07450 1.08732 1.10587 1.10849 1.11911 Alpha virt. eigenvalues -- 1.12756 1.13716 1.15948 1.16537 1.17312 Alpha virt. eigenvalues -- 1.19275 1.20164 1.21905 1.22968 1.23214 Alpha virt. eigenvalues -- 1.24260 1.26131 1.26936 1.29132 1.32423 Alpha virt. eigenvalues -- 1.32758 1.33981 1.38762 1.41919 1.42528 Alpha virt. eigenvalues -- 1.45079 1.45828 1.46166 1.48223 1.48435 Alpha virt. eigenvalues -- 1.52443 1.55944 1.56056 1.56740 1.59574 Alpha virt. eigenvalues -- 1.60970 1.65384 1.72152 1.72703 1.74033 Alpha virt. eigenvalues -- 1.74412 1.75743 1.77064 1.77171 1.79500 Alpha virt. eigenvalues -- 1.80360 1.83830 1.85515 1.86949 1.87897 Alpha virt. eigenvalues -- 1.90344 1.91706 1.94016 1.96063 2.02302 Alpha virt. eigenvalues -- 2.04407 2.06012 2.12608 2.14336 2.16653 Alpha virt. eigenvalues -- 2.18033 2.19178 2.19599 2.21449 2.22615 Alpha virt. eigenvalues -- 2.23465 2.25230 2.28928 2.30585 2.32528 Alpha virt. eigenvalues -- 2.33675 2.34432 2.36644 2.38090 2.38857 Alpha virt. eigenvalues -- 2.39480 2.41756 2.46177 2.47339 2.49698 Alpha virt. eigenvalues -- 2.50652 2.52585 2.57339 2.64888 2.66712 Alpha virt. eigenvalues -- 2.67062 2.68486 2.69457 2.69771 2.72690 Alpha virt. eigenvalues -- 2.74626 2.77288 2.77450 2.78886 2.81242 Alpha virt. eigenvalues -- 2.83264 2.87025 2.89216 2.89595 2.94166 Alpha virt. eigenvalues -- 2.96578 3.00782 3.11431 3.11853 3.16635 Alpha virt. eigenvalues -- 3.17284 3.18368 3.20002 3.21726 3.23665 Alpha virt. eigenvalues -- 3.24835 3.27702 3.30040 3.32127 3.33101 Alpha virt. eigenvalues -- 3.34898 3.36979 3.38804 3.39723 3.41045 Alpha virt. eigenvalues -- 3.41466 3.43383 3.44775 3.48592 3.49027 Alpha virt. eigenvalues -- 3.51034 3.53845 3.55217 3.56566 3.59692 Alpha virt. eigenvalues -- 3.60801 3.61933 3.63973 3.66556 3.69070 Alpha virt. eigenvalues -- 3.73485 3.75038 3.75274 3.78941 3.82821 Alpha virt. eigenvalues -- 3.90325 3.95395 3.96921 4.01266 4.06420 Alpha virt. eigenvalues -- 4.10538 4.18352 4.21050 4.21578 4.23464 Alpha virt. eigenvalues -- 4.23703 4.25934 4.26673 4.47945 4.50956 Alpha virt. eigenvalues -- 4.79844 5.00738 5.01539 5.07942 5.09232 Alpha virt. eigenvalues -- 5.15508 5.18982 5.31116 5.39872 5.47201 Alpha virt. eigenvalues -- 5.56276 5.76695 5.84288 6.10610 6.78791 Alpha virt. eigenvalues -- 6.91612 6.95816 7.01431 7.06600 7.12956 Alpha virt. eigenvalues -- 7.24391 7.28378 7.47350 7.52786 23.88688 Alpha virt. eigenvalues -- 23.93491 24.01312 24.03400 24.07948 24.08287 Alpha virt. eigenvalues -- 24.18935 35.58640 50.02257 50.04876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192529 0.116246 0.046909 -0.295906 -0.034097 0.000166 2 O 0.116246 8.443787 0.162877 -0.097366 0.034448 -0.000489 3 C 0.046909 0.162877 6.434942 -1.298212 -0.009605 -0.029629 4 C -0.295906 -0.097366 -1.298212 7.313206 0.098838 -0.140683 5 C -0.034097 0.034448 -0.009605 0.098838 5.450195 0.371196 6 N 0.000166 -0.000489 -0.029629 -0.140683 0.371196 6.407766 7 C 0.000310 0.000590 0.020847 -0.044348 -0.109840 0.328394 8 H -0.000030 0.000006 -0.001044 0.012404 0.012750 -0.053441 9 H -0.000008 -0.000002 -0.001218 -0.003264 -0.005139 -0.046303 10 H -0.000004 -0.000006 -0.001894 0.009105 -0.023232 -0.034662 11 C -0.004777 -0.000691 -0.103658 0.116506 -0.130534 0.338389 12 H 0.000085 -0.000175 -0.001060 0.021599 -0.017869 -0.045370 13 H -0.000016 -0.000061 0.001673 0.024321 -0.022381 -0.039092 14 H 0.000006 0.000021 0.002184 -0.005653 0.007987 -0.034952 15 H 0.001119 0.000269 -0.016069 0.018472 0.398154 -0.070415 16 H 0.008051 0.010961 0.016014 0.396983 -0.080600 -0.005493 17 O -0.074915 -0.075677 0.395703 -0.008388 -0.026432 0.003545 18 C 0.107976 -0.050589 0.075084 -0.026959 0.008513 -0.000206 19 H -0.052895 0.010725 0.003857 0.002540 0.000002 0.000000 20 H -0.031422 -0.000443 -0.005222 0.000215 -0.000872 -0.000001 21 H -0.031376 -0.000456 -0.005096 0.000861 -0.000773 -0.000002 22 H 0.435210 -0.038621 -0.020328 0.014242 -0.003709 -0.000025 23 H 0.432913 -0.038358 -0.019247 0.015275 -0.004362 -0.000027 7 8 9 10 11 12 1 C 0.000310 -0.000030 -0.000008 -0.000004 -0.004777 0.000085 2 O 0.000590 0.000006 -0.000002 -0.000006 -0.000691 -0.000175 3 C 0.020847 -0.001044 -0.001218 -0.001894 -0.103658 -0.001060 4 C -0.044348 0.012404 -0.003264 0.009105 0.116506 0.021599 5 C -0.109840 0.012750 -0.005139 -0.023232 -0.130534 -0.017869 6 N 0.328394 -0.053441 -0.046303 -0.034662 0.338389 -0.045370 7 C 4.940066 0.398671 0.427934 0.413781 -0.053179 0.001493 8 H 0.398671 0.538130 -0.020439 -0.026741 0.000367 -0.000331 9 H 0.427934 -0.020439 0.558391 -0.048612 -0.004512 0.001625 10 H 0.413781 -0.026741 -0.048612 0.564050 0.006954 -0.001142 11 C -0.053179 0.000367 -0.004512 0.006954 4.935942 0.412758 12 H 0.001493 -0.000331 0.001625 -0.001142 0.412758 0.553297 13 H -0.005919 -0.000489 -0.001715 0.005129 0.418771 -0.042664 14 H 0.009880 0.000706 0.003752 -0.002775 0.393815 -0.019442 15 H -0.012495 0.007216 0.000447 0.000169 0.005151 -0.000046 16 H 0.000302 0.000055 0.000022 0.000028 -0.006528 -0.001273 17 O 0.001948 -0.000141 -0.000006 -0.000013 -0.002360 -0.000030 18 C -0.000112 -0.000004 0.000000 0.000000 0.000571 0.000026 19 H -0.000000 0.000000 0.000000 0.000000 0.000004 -0.000000 20 H -0.000002 0.000000 0.000000 -0.000000 -0.000004 0.000000 21 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000020 0.000000 0.000000 -0.000000 0.000022 0.000002 23 H -0.000035 -0.000000 -0.000000 0.000000 0.000049 -0.000001 13 14 15 16 17 18 1 C -0.000016 0.000006 0.001119 0.008051 -0.074915 0.107976 2 O -0.000061 0.000021 0.000269 0.010961 -0.075677 -0.050589 3 C 0.001673 0.002184 -0.016069 0.016014 0.395703 0.075084 4 C 0.024321 -0.005653 0.018472 0.396983 -0.008388 -0.026959 5 C -0.022381 0.007987 0.398154 -0.080600 -0.026432 0.008513 6 N -0.039092 -0.034952 -0.070415 -0.005493 0.003545 -0.000206 7 C -0.005919 0.009880 -0.012495 0.000302 0.001948 -0.000112 8 H -0.000489 0.000706 0.007216 0.000055 -0.000141 -0.000004 9 H -0.001715 0.003752 0.000447 0.000022 -0.000006 0.000000 10 H 0.005129 -0.002775 0.000169 0.000028 -0.000013 0.000000 11 C 0.418771 0.393815 0.005151 -0.006528 -0.002360 0.000571 12 H -0.042664 -0.019442 -0.000046 -0.001273 -0.000030 0.000026 13 H 0.550971 -0.028539 -0.000308 -0.000696 -0.000046 0.000042 14 H -0.028539 0.534763 -0.000146 0.000203 0.000010 -0.000005 15 H -0.000308 -0.000146 0.530226 0.006446 0.009896 -0.000137 16 H -0.000696 0.000203 0.006446 0.563966 0.003908 -0.001764 17 O -0.000046 0.000010 0.009896 0.003908 8.362548 0.003429 18 C 0.000042 -0.000005 -0.000137 -0.001764 0.003429 5.221381 19 H -0.000000 -0.000000 -0.000000 -0.000001 0.000484 0.415344 20 H -0.000000 0.000000 0.000000 0.000005 -0.000153 0.415862 21 H 0.000000 0.000000 0.000000 0.000005 -0.000161 0.414944 22 H -0.000000 0.000000 0.000018 0.000046 0.000271 -0.036277 23 H 0.000001 -0.000000 0.000010 0.000049 0.000011 -0.035336 19 20 21 22 23 1 C -0.052895 -0.031422 -0.031376 0.435210 0.432913 2 O 0.010725 -0.000443 -0.000456 -0.038621 -0.038358 3 C 0.003857 -0.005222 -0.005096 -0.020328 -0.019247 4 C 0.002540 0.000215 0.000861 0.014242 0.015275 5 C 0.000002 -0.000872 -0.000773 -0.003709 -0.004362 6 N 0.000000 -0.000001 -0.000002 -0.000025 -0.000027 7 C -0.000000 -0.000002 -0.000001 -0.000020 -0.000035 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C 0.000004 -0.000004 -0.000000 0.000022 0.000049 12 H -0.000000 0.000000 -0.000000 0.000002 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000018 0.000010 16 H -0.000001 0.000005 0.000005 0.000046 0.000049 17 O 0.000484 -0.000153 -0.000161 0.000271 0.000011 18 C 0.415344 0.415862 0.414944 -0.036277 -0.035336 19 H 0.546734 -0.026619 -0.026646 -0.003348 -0.003395 20 H -0.026619 0.558409 -0.033204 0.007067 -0.007900 21 H -0.026646 -0.033204 0.558525 -0.007888 0.007047 22 H -0.003348 0.007067 -0.007888 0.573617 -0.045484 23 H -0.003395 -0.007900 0.007047 -0.045484 0.573533 Mulliken charges: 1 1 C 0.183927 2 O -0.476997 3 C 0.352192 4 C -0.123787 5 C 0.087364 6 N 0.051334 7 C -0.318266 8 H 0.132356 9 H 0.139046 10 H 0.139864 11 C -0.323057 12 H 0.138521 13 H 0.141019 14 H 0.138184 15 H 0.122022 16 H 0.089311 17 O -0.593431 18 C -0.511785 19 H 0.133214 20 H 0.124283 21 H 0.124220 22 H 0.125207 23 H 0.125258 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.434392 2 O -0.476997 3 C 0.352192 4 C -0.034476 5 C 0.209386 6 N 0.051334 7 C 0.093000 11 C 0.094667 17 O -0.593431 18 C -0.130068 APT charges: 1 1 C 0.699715 2 O -1.262586 3 C 1.994797 4 C -1.019817 5 C 1.032850 6 N -1.065929 7 C 0.456080 8 H 0.006894 9 H -0.046175 10 H -0.074706 11 C 0.366829 12 H -0.002305 13 H -0.037890 14 H 0.007832 15 H 0.085998 16 H 0.073258 17 O -1.092631 18 C 0.048686 19 H -0.016322 20 H -0.013287 21 H -0.013217 22 H -0.064462 23 H -0.063613 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.571640 2 O -1.262586 3 C 1.994797 4 C -0.946558 5 C 1.118848 6 N -1.065929 7 C 0.342093 11 C 0.334466 17 O -1.092631 18 C 0.005859 Electronic spatial extent (au): = 2577.7025 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6632 Y= 2.6435 Z= 0.2075 Tot= 5.3644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7603 YY= -65.3103 ZZ= -62.8366 XY= -1.1798 XZ= 0.2536 YZ= -0.4437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.2088 YY= -10.3412 ZZ= -7.8675 XY= -1.1798 XZ= 0.2536 YZ= -0.4437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.2031 YYY= 13.2367 ZZZ= 0.6105 XYY= 19.3323 XXY= -1.0976 XXZ= 0.5689 XZZ= -2.7521 YZZ= -0.3462 YYZ= -0.0013 XYZ= -0.2882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2535.6584 YYYY= -428.6643 ZZZZ= -95.6492 XXXY= 20.7378 XXXZ= -3.7707 YYYX= -8.8630 YYYZ= -1.5489 ZZZX= 2.5542 ZZZY= 0.5218 XXYY= -541.2221 XXZZ= -502.9501 YYZZ= -83.4291 XXYZ= -3.4258 YYXZ= -1.5349 ZZXY= 2.5114 N-N= 5.244659841505D+02 E-N=-2.169272940170D+03 KE= 4.779416058744D+02 Exact polarizability: 200.904 4.099 122.711 1.413 0.714 93.319 Approx polarizability: 205.361 4.215 144.105 0.582 0.812 111.450 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7020 -5.4071 0.0003 0.0005 0.0007 6.9015 Low frequencies --- 39.5419 72.4279 83.4642 Diagonal vibrational polarizability: 93.0540825 23.1341467 90.0500199 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 39.5262 72.3890 83.4452 Red. masses -- 2.9501 1.9406 2.1054 Frc consts -- 0.0027 0.0060 0.0086 IR Inten -- 3.8096 3.5753 4.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.02 0.08 -0.00 0.02 0.18 2 8 -0.00 0.00 -0.07 -0.01 0.00 0.12 0.02 -0.02 -0.02 3 6 -0.00 0.01 -0.10 -0.00 0.02 0.02 -0.00 -0.05 -0.06 4 6 -0.00 0.01 -0.11 -0.01 0.04 0.04 0.00 -0.06 -0.11 5 6 -0.00 0.01 -0.01 -0.01 0.03 -0.05 0.01 -0.04 -0.08 6 7 0.01 -0.01 -0.01 0.01 0.00 -0.10 -0.00 0.01 -0.01 7 6 -0.02 0.00 0.26 -0.04 -0.03 0.08 0.02 0.06 0.05 8 1 -0.01 -0.00 0.28 -0.03 -0.02 -0.09 0.08 0.05 -0.03 9 1 0.11 -0.05 0.37 0.13 0.05 0.27 0.08 0.13 0.13 10 1 -0.19 0.07 0.33 -0.25 -0.14 0.20 -0.07 0.02 0.10 11 6 0.02 -0.01 -0.11 0.07 -0.01 -0.02 -0.08 0.02 0.08 12 1 -0.02 -0.06 -0.11 -0.19 0.08 0.26 0.06 0.02 -0.03 13 1 0.09 0.07 -0.13 0.46 -0.09 0.11 -0.30 -0.03 0.04 14 1 0.01 -0.03 -0.20 -0.00 -0.03 -0.40 -0.04 0.08 0.30 15 1 -0.01 0.01 0.07 -0.03 0.03 -0.09 0.05 -0.04 -0.09 16 1 -0.00 0.01 -0.16 -0.01 0.03 0.12 -0.00 -0.06 -0.11 17 8 0.00 0.01 -0.11 0.02 0.03 -0.08 -0.02 -0.05 -0.04 18 6 -0.00 -0.02 0.23 -0.03 -0.04 -0.10 0.05 0.08 -0.03 19 1 0.00 -0.02 0.28 -0.02 -0.07 -0.13 0.03 0.13 0.16 20 1 0.09 -0.13 0.29 -0.11 0.06 -0.16 0.14 0.32 -0.20 21 1 -0.09 0.09 0.30 0.02 -0.14 -0.17 0.01 -0.16 -0.21 22 1 -0.09 0.10 -0.07 0.08 -0.12 0.14 -0.07 -0.19 0.34 23 1 0.09 -0.11 -0.08 -0.05 0.06 0.15 0.02 0.24 0.35 4 5 6 A A A Frequencies -- 87.9596 101.5218 134.3959 Red. masses -- 3.5062 2.1884 1.3730 Frc consts -- 0.0160 0.0133 0.0146 IR Inten -- 1.9020 3.3919 1.8878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 -0.01 0.02 -0.09 -0.02 0.00 0.04 2 8 0.03 -0.05 0.17 0.01 -0.03 -0.09 -0.01 -0.02 -0.09 3 6 -0.01 -0.09 0.04 -0.01 -0.05 0.03 -0.01 -0.03 -0.04 4 6 0.00 -0.12 0.11 -0.00 -0.05 0.01 -0.01 -0.02 0.03 5 6 0.03 -0.07 0.06 0.01 -0.02 -0.07 -0.00 0.00 0.05 6 7 -0.01 0.01 -0.01 -0.00 0.02 -0.12 -0.00 0.01 0.07 7 6 0.06 0.12 0.04 0.00 0.05 0.01 0.01 0.02 -0.04 8 1 0.15 0.09 0.12 0.09 0.05 -0.29 -0.02 0.01 0.23 9 1 0.03 0.13 0.01 0.18 0.27 0.25 -0.15 -0.14 -0.24 10 1 0.06 0.24 0.02 -0.25 -0.14 0.16 0.23 0.21 -0.17 11 6 -0.12 0.03 -0.15 -0.03 0.02 0.08 0.03 0.01 0.01 12 1 -0.21 -0.09 -0.15 -0.25 0.13 0.35 -0.28 0.03 0.28 13 1 -0.09 0.10 -0.17 0.25 -0.16 0.23 0.45 0.00 0.12 14 1 -0.15 0.09 -0.24 -0.10 0.08 -0.18 -0.06 -0.01 -0.43 15 1 0.09 -0.08 0.07 0.04 -0.02 -0.11 0.02 0.00 0.05 16 1 -0.01 -0.12 0.16 -0.02 -0.05 0.02 -0.03 -0.02 0.04 17 8 -0.05 -0.08 -0.13 -0.02 -0.05 0.16 -0.01 -0.03 -0.03 18 6 0.08 0.15 -0.05 0.04 0.07 0.04 0.01 0.03 0.02 19 1 0.04 0.25 -0.25 0.02 0.12 0.03 0.00 0.06 0.17 20 1 0.02 0.01 0.06 0.10 -0.02 0.10 0.12 0.13 -0.06 21 1 0.28 0.27 0.06 0.05 0.15 0.10 -0.06 -0.07 -0.07 22 1 0.05 0.19 -0.16 -0.07 0.10 -0.14 -0.09 -0.07 0.10 23 1 -0.18 -0.05 -0.16 -0.01 -0.04 -0.14 0.03 0.08 0.10 7 8 9 A A A Frequencies -- 179.2895 208.2359 234.4398 Red. masses -- 1.8031 3.2557 1.9272 Frc consts -- 0.0341 0.0832 0.0624 IR Inten -- 0.1691 6.5559 7.3139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.07 0.06 -0.00 0.00 -0.02 -0.04 2 8 0.00 0.02 -0.11 0.04 0.15 -0.02 0.00 -0.03 -0.04 3 6 0.00 0.01 0.00 -0.01 0.07 0.01 0.01 0.00 0.05 4 6 0.01 -0.00 0.17 0.07 -0.08 0.04 -0.01 0.03 0.17 5 6 0.00 -0.01 0.11 0.05 -0.13 -0.04 -0.02 0.02 -0.05 6 7 0.00 -0.01 0.03 0.04 -0.07 -0.07 -0.02 -0.00 -0.16 7 6 0.01 -0.01 -0.04 0.13 0.08 0.03 -0.05 -0.01 0.05 8 1 0.08 0.01 -0.51 0.24 0.03 0.26 -0.12 -0.03 0.44 9 1 0.14 0.33 0.19 0.07 0.01 -0.05 -0.07 -0.33 -0.06 10 1 -0.18 -0.37 0.11 0.15 0.33 -0.02 -0.00 0.30 -0.03 11 6 -0.03 -0.00 -0.08 -0.10 -0.06 0.03 -0.02 -0.01 0.01 12 1 -0.00 -0.09 -0.16 -0.22 -0.05 0.13 0.12 0.07 -0.06 13 1 -0.10 0.09 -0.14 -0.05 -0.16 0.09 -0.21 -0.11 0.01 14 1 -0.02 0.00 -0.04 -0.14 0.07 -0.05 0.02 0.01 0.23 15 1 0.00 -0.01 0.08 0.08 -0.13 -0.09 -0.05 0.02 -0.16 16 1 0.02 -0.00 0.21 0.16 -0.08 0.09 -0.01 0.03 0.28 17 8 -0.00 0.02 -0.06 -0.15 0.08 0.00 0.06 -0.00 -0.02 18 6 -0.01 -0.02 0.02 -0.12 -0.13 -0.00 0.04 0.02 0.01 19 1 0.00 -0.04 0.26 -0.02 -0.35 0.05 0.02 0.06 0.31 20 1 0.13 0.12 -0.09 -0.23 -0.08 -0.02 0.28 0.16 -0.11 21 1 -0.18 -0.14 -0.10 -0.31 -0.14 -0.03 -0.13 -0.12 -0.12 22 1 -0.05 -0.06 0.06 0.14 0.03 0.01 -0.03 -0.00 -0.04 23 1 0.09 0.06 0.07 0.16 0.05 -0.00 0.01 -0.02 -0.04 10 11 12 A A A Frequencies -- 266.4158 275.6634 343.4895 Red. masses -- 1.4798 3.0324 4.7113 Frc consts -- 0.0619 0.1358 0.3275 IR Inten -- 2.0081 0.7008 12.1606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 -0.11 0.02 0.04 -0.22 0.05 0.00 2 8 -0.01 -0.01 0.11 -0.06 -0.03 -0.07 -0.11 -0.07 0.00 3 6 -0.02 -0.02 0.01 -0.06 -0.07 0.01 0.03 0.05 -0.01 4 6 -0.00 -0.02 -0.07 -0.01 -0.07 0.10 0.05 0.07 -0.03 5 6 0.02 0.01 -0.01 0.07 0.04 -0.01 0.02 -0.05 0.05 6 7 0.02 0.02 0.03 0.09 0.05 -0.06 0.05 -0.11 -0.04 7 6 0.03 0.01 -0.01 0.08 0.04 0.01 0.17 0.05 -0.00 8 1 0.04 0.01 -0.07 0.09 0.04 0.07 0.35 -0.00 -0.01 9 1 0.03 0.06 0.01 0.11 0.00 0.02 0.14 0.19 0.01 10 1 0.02 -0.04 0.01 0.06 0.10 0.02 0.12 0.14 0.01 11 6 0.07 0.01 0.00 0.24 0.04 -0.01 -0.06 -0.11 0.02 12 1 0.09 0.03 -0.01 0.49 0.14 -0.16 -0.14 -0.12 0.08 13 1 0.07 0.04 -0.01 0.07 0.07 -0.06 -0.06 -0.19 0.05 14 1 0.08 -0.03 0.01 0.33 -0.09 0.25 -0.09 0.00 -0.01 15 1 0.04 0.01 0.04 0.14 0.03 -0.08 -0.07 -0.05 0.15 16 1 -0.02 -0.02 -0.11 -0.04 -0.07 0.14 0.12 0.07 -0.12 17 8 -0.04 -0.02 0.01 -0.12 -0.06 -0.02 0.30 0.03 -0.01 18 6 -0.03 0.00 -0.00 -0.12 0.03 0.01 -0.21 0.11 0.01 19 1 -0.02 -0.03 0.55 -0.11 0.01 -0.23 -0.21 0.10 0.01 20 1 0.33 0.25 -0.21 -0.30 -0.08 0.10 -0.22 0.10 0.01 21 1 -0.42 -0.23 -0.22 0.03 0.13 0.10 -0.22 0.11 0.00 22 1 0.04 0.13 -0.18 -0.17 -0.05 0.09 -0.27 0.06 -0.00 23 1 -0.10 -0.11 -0.19 -0.08 0.08 0.10 -0.28 0.06 0.00 13 14 15 A A A Frequencies -- 371.5045 398.6432 469.0842 Red. masses -- 2.2568 3.0397 2.8399 Frc consts -- 0.1835 0.2846 0.3682 IR Inten -- 2.3705 5.7790 1.6933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.05 0.19 0.01 0.09 0.08 0.00 2 8 -0.00 0.00 0.00 0.12 0.02 -0.00 0.07 0.03 0.00 3 6 -0.02 0.01 -0.01 0.07 -0.11 -0.00 0.01 -0.03 -0.00 4 6 -0.02 0.01 -0.04 0.02 -0.07 -0.01 -0.07 -0.01 0.00 5 6 -0.02 0.01 0.24 0.04 0.02 0.06 -0.14 -0.06 -0.02 6 7 -0.01 -0.01 -0.18 0.00 0.07 -0.04 -0.17 -0.05 0.03 7 6 -0.00 0.03 -0.03 -0.12 -0.09 -0.01 -0.06 0.18 -0.01 8 1 0.04 0.01 0.00 -0.33 -0.03 0.02 0.22 0.11 -0.04 9 1 0.03 0.01 -0.01 -0.08 -0.27 -0.02 -0.12 0.42 -0.00 10 1 -0.05 0.11 -0.02 -0.09 -0.16 -0.01 -0.09 0.29 -0.02 11 6 0.02 -0.02 0.05 -0.04 0.09 0.01 0.12 -0.11 0.00 12 1 0.08 0.15 0.11 -0.08 0.09 0.03 0.32 0.07 -0.05 13 1 -0.02 -0.21 0.12 -0.06 0.04 0.03 0.21 -0.02 -0.02 14 1 0.04 -0.01 0.14 -0.06 0.15 0.00 0.20 -0.42 0.07 15 1 -0.02 0.01 0.68 0.10 0.02 0.18 -0.16 -0.06 -0.06 16 1 -0.03 0.02 -0.52 -0.05 -0.07 -0.14 -0.05 -0.01 0.04 17 8 -0.05 0.01 -0.04 0.08 -0.11 -0.02 0.08 -0.05 0.00 18 6 0.05 -0.01 0.00 -0.17 0.02 0.00 -0.01 -0.01 -0.00 19 1 0.03 0.04 -0.01 -0.03 -0.31 -0.01 0.06 -0.16 -0.00 20 1 0.08 -0.02 -0.00 -0.40 0.04 0.01 -0.11 0.00 0.00 21 1 0.10 -0.02 0.00 -0.40 0.04 -0.00 -0.11 0.00 -0.00 22 1 0.03 -0.04 0.01 0.03 0.17 0.02 0.09 0.08 0.00 23 1 0.03 -0.02 0.01 0.03 0.18 0.00 0.09 0.08 -0.00 16 17 18 A A A Frequencies -- 572.7728 741.8289 746.6160 Red. masses -- 3.7822 3.7267 3.7959 Frc consts -- 0.7311 1.2083 1.2467 IR Inten -- 0.4107 2.4748 2.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.00 0.04 0.03 -0.01 -0.03 -0.03 -0.01 2 8 0.07 -0.04 -0.00 -0.09 0.16 -0.05 0.09 -0.15 -0.06 3 6 -0.00 -0.10 -0.00 -0.13 -0.02 0.26 0.13 0.01 0.27 4 6 -0.13 0.21 0.01 -0.14 -0.11 0.04 0.14 0.11 0.04 5 6 -0.08 0.25 -0.01 -0.05 -0.00 -0.12 0.04 0.01 -0.12 6 7 0.07 -0.08 -0.00 0.02 0.00 0.03 -0.02 -0.00 0.06 7 6 0.18 -0.05 0.02 0.10 -0.07 0.02 -0.09 0.06 -0.01 8 1 0.29 -0.08 0.01 0.10 -0.06 0.00 -0.07 0.06 -0.02 9 1 0.15 0.05 0.01 0.10 -0.06 0.02 -0.10 0.08 -0.00 10 1 0.15 0.03 0.01 0.09 -0.07 0.02 -0.08 0.05 -0.01 11 6 -0.05 -0.10 -0.00 0.01 0.07 0.00 -0.01 -0.07 0.00 12 1 -0.15 -0.22 0.00 -0.01 0.05 0.00 -0.00 -0.06 0.00 13 1 -0.15 -0.14 -0.01 0.01 0.08 -0.00 0.03 -0.04 0.00 14 1 -0.10 0.10 -0.00 -0.00 0.10 -0.04 -0.02 -0.11 -0.05 15 1 -0.31 0.25 -0.05 0.02 -0.01 0.10 -0.02 0.01 0.11 16 1 -0.46 0.19 0.05 -0.20 -0.09 -0.76 0.18 0.13 -0.76 17 8 -0.10 -0.11 -0.00 0.13 -0.04 -0.09 -0.12 0.05 -0.08 18 6 0.00 -0.00 -0.00 0.05 -0.04 -0.00 -0.05 0.04 0.00 19 1 0.08 -0.18 -0.01 0.03 0.02 0.01 -0.03 -0.02 0.02 20 1 -0.12 0.01 0.01 0.14 -0.08 0.01 -0.08 0.01 0.03 21 1 -0.12 0.01 -0.00 0.09 -0.01 0.02 -0.14 0.08 0.02 22 1 0.05 0.07 0.01 0.09 -0.06 0.04 -0.13 -0.10 0.04 23 1 0.05 0.07 -0.01 0.13 0.09 0.05 -0.09 0.06 0.05 19 20 21 A A A Frequencies -- 800.2736 816.0503 851.6037 Red. masses -- 2.1687 1.1735 3.4143 Frc consts -- 0.8183 0.4604 1.4589 IR Inten -- 83.9932 2.1843 16.8656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 0.00 -0.00 0.07 -0.08 -0.08 -0.00 2 8 -0.00 0.01 -0.04 -0.00 0.00 -0.04 0.01 0.21 0.01 3 6 -0.00 -0.01 0.22 0.00 -0.00 0.07 0.03 -0.07 -0.01 4 6 -0.00 0.00 -0.20 -0.00 0.00 -0.04 0.04 -0.02 0.01 5 6 0.00 0.00 0.08 0.00 0.00 0.01 0.13 0.14 -0.01 6 7 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.07 0.03 0.02 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.11 -0.02 8 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.21 0.13 -0.03 9 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.11 0.06 -0.01 10 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.11 0.06 -0.01 11 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.23 -0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.32 0.00 13 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.10 -0.23 -0.01 14 1 0.01 0.01 0.03 0.00 0.00 0.00 -0.05 -0.07 0.00 15 1 0.01 0.00 0.04 0.00 0.00 0.02 0.20 0.14 0.02 16 1 0.00 -0.03 0.85 -0.00 -0.00 0.13 -0.16 -0.03 -0.01 17 8 0.00 -0.00 -0.05 0.00 -0.00 -0.02 0.02 -0.10 -0.00 18 6 0.00 -0.00 -0.02 -0.00 -0.00 0.04 -0.07 -0.03 -0.00 19 1 -0.00 0.00 0.07 -0.00 0.01 -0.18 -0.27 0.44 0.02 20 1 0.11 -0.14 0.07 -0.25 0.35 -0.17 0.25 -0.03 -0.03 21 1 -0.10 0.13 0.08 0.25 -0.34 -0.19 0.25 -0.03 0.03 22 1 0.04 -0.19 0.09 -0.16 0.42 -0.21 0.11 -0.09 -0.01 23 1 -0.03 0.18 0.11 0.16 -0.41 -0.24 0.11 -0.08 0.01 22 23 24 A A A Frequencies -- 897.0828 998.3419 1003.8445 Red. masses -- 2.7710 1.2958 3.7882 Frc consts -- 1.3139 0.7609 2.2491 IR Inten -- 0.7181 30.1066 28.1327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 -0.00 0.02 -0.01 0.00 -0.16 0.11 0.01 2 8 0.14 0.09 0.00 0.01 -0.01 0.00 -0.11 0.14 0.01 3 6 0.11 -0.04 -0.00 0.00 0.01 -0.03 0.06 -0.09 -0.01 4 6 0.01 0.06 -0.00 -0.02 -0.02 0.03 0.16 0.20 0.01 5 6 -0.10 -0.06 0.00 -0.00 0.01 -0.14 0.01 -0.07 -0.04 6 7 -0.08 -0.04 -0.01 -0.00 0.00 0.02 -0.02 -0.05 0.01 7 6 0.08 -0.07 0.01 0.00 -0.01 0.01 -0.02 -0.00 -0.00 8 1 0.20 -0.11 0.02 0.02 -0.01 -0.03 0.06 -0.03 0.00 9 1 0.05 0.01 0.01 -0.05 0.03 -0.03 -0.04 0.05 -0.00 10 1 0.06 0.01 0.00 0.05 -0.02 -0.01 -0.02 0.03 -0.01 11 6 -0.00 0.15 -0.00 0.01 -0.00 -0.00 -0.01 0.08 -0.00 12 1 0.08 0.25 -0.01 -0.01 0.02 0.02 0.04 0.14 0.00 13 1 0.09 0.16 0.01 -0.02 -0.06 0.02 0.05 0.06 0.02 14 1 0.03 -0.01 -0.00 0.01 0.03 0.03 0.02 -0.03 -0.00 15 1 -0.25 -0.06 -0.03 0.05 0.01 0.93 -0.18 -0.07 0.28 16 1 0.01 0.06 -0.00 -0.04 -0.03 0.30 0.36 0.21 0.08 17 8 -0.03 -0.05 -0.00 0.00 0.02 0.01 -0.03 -0.17 -0.00 18 6 -0.15 0.02 0.00 -0.02 0.01 -0.00 0.16 -0.12 -0.00 19 1 -0.38 0.56 0.02 -0.03 0.04 0.00 0.25 -0.32 -0.01 20 1 0.20 0.02 -0.04 -0.00 0.01 -0.00 0.08 -0.16 0.02 21 1 0.20 0.02 0.04 -0.01 0.02 0.01 0.08 -0.16 -0.04 22 1 0.14 -0.13 -0.01 0.04 -0.01 0.00 -0.28 0.15 -0.01 23 1 0.14 -0.13 0.00 0.02 -0.02 -0.00 -0.29 0.15 0.02 25 26 27 A A A Frequencies -- 1053.1752 1079.4005 1107.4207 Red. masses -- 4.0056 1.5624 2.0693 Frc consts -- 2.6177 1.0725 1.4952 IR Inten -- 163.0739 19.3092 990.5733 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.01 -0.00 -0.01 -0.01 -0.00 0.05 -0.03 -0.00 2 8 -0.25 -0.04 0.00 0.01 0.00 -0.00 -0.10 0.03 0.00 3 6 -0.04 -0.05 0.00 0.01 0.00 0.00 0.15 -0.02 -0.00 4 6 0.09 0.14 0.00 -0.01 -0.02 -0.00 0.02 -0.06 -0.00 5 6 0.03 -0.07 0.00 0.01 -0.00 0.00 0.09 0.09 0.01 6 7 0.03 -0.03 0.01 0.04 -0.10 0.01 -0.09 0.02 0.01 7 6 -0.04 0.03 -0.01 -0.12 -0.02 -0.02 -0.00 -0.13 -0.02 8 1 -0.06 0.03 0.00 0.35 -0.15 0.05 0.47 -0.27 0.10 9 1 -0.01 -0.01 0.01 -0.15 0.29 0.04 -0.05 0.27 0.07 10 1 -0.05 0.01 0.00 -0.15 0.31 -0.06 -0.15 0.33 -0.03 11 6 0.01 0.03 0.00 0.12 0.08 0.01 -0.08 0.01 -0.01 12 1 -0.02 -0.01 0.00 -0.22 -0.33 0.03 0.12 0.22 -0.03 13 1 -0.01 0.01 0.00 -0.24 -0.02 -0.04 0.14 0.02 0.04 14 1 0.00 0.08 -0.01 -0.01 0.58 -0.04 0.01 -0.35 0.03 15 1 -0.05 -0.07 -0.01 -0.05 -0.00 -0.03 0.26 0.10 -0.03 16 1 0.35 0.16 -0.01 -0.11 -0.03 -0.02 -0.24 -0.08 0.01 17 8 -0.01 -0.10 -0.00 0.00 0.01 0.00 -0.01 0.02 0.00 18 6 -0.13 0.07 0.00 0.00 0.00 0.00 0.01 0.04 0.00 19 1 -0.24 0.34 0.01 0.01 -0.02 -0.00 0.06 -0.08 -0.00 20 1 0.03 0.14 -0.05 -0.01 0.00 0.00 -0.10 0.04 0.01 21 1 0.03 0.14 0.06 -0.01 0.00 -0.00 -0.10 0.05 -0.00 22 1 0.41 -0.09 0.03 -0.02 -0.00 -0.00 -0.07 -0.04 0.01 23 1 0.42 -0.08 -0.05 -0.02 -0.00 0.00 -0.07 -0.04 -0.01 28 29 30 A A A Frequencies -- 1123.8298 1131.8873 1159.2689 Red. masses -- 1.2461 2.1331 1.3995 Frc consts -- 0.9273 1.6102 1.1081 IR Inten -- 12.2811 20.6372 92.3870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 0.22 0.01 -0.00 -0.01 -0.00 2 8 0.01 -0.01 0.00 -0.00 -0.10 -0.00 0.02 -0.00 -0.00 3 6 -0.02 0.00 -0.00 0.01 0.01 0.00 -0.06 0.01 0.00 4 6 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.02 -0.00 0.00 5 6 -0.01 -0.00 -0.01 0.02 0.02 0.00 0.00 0.03 -0.00 6 7 -0.00 0.02 -0.02 -0.02 0.01 0.00 -0.01 0.02 -0.09 7 6 0.02 -0.00 -0.08 -0.01 -0.03 0.01 -0.02 -0.04 0.11 8 1 0.00 -0.02 0.17 0.13 -0.07 0.00 0.18 -0.07 -0.23 9 1 0.32 -0.16 0.16 -0.06 0.10 -0.00 -0.44 0.28 -0.20 10 1 -0.36 0.19 0.06 0.01 0.06 -0.02 0.45 -0.10 -0.11 11 6 -0.01 -0.01 0.11 -0.01 -0.00 -0.01 -0.02 -0.01 0.08 12 1 0.05 -0.39 -0.18 0.01 0.07 0.02 0.05 -0.24 -0.13 13 1 0.05 0.55 -0.12 0.01 -0.06 0.02 0.03 0.37 -0.08 14 1 -0.05 -0.16 -0.24 0.00 -0.03 0.03 -0.04 -0.13 -0.17 15 1 0.00 -0.00 0.13 0.11 0.02 -0.02 0.09 0.03 -0.01 16 1 0.05 0.01 0.02 -0.01 -0.02 -0.00 0.24 0.01 -0.02 17 8 0.00 -0.00 0.00 -0.00 0.05 0.00 0.01 -0.02 -0.00 18 6 -0.00 -0.01 -0.00 -0.05 -0.18 -0.00 0.00 0.01 0.00 19 1 -0.02 0.03 0.00 -0.28 0.38 0.01 0.01 -0.01 -0.00 20 1 0.03 -0.01 -0.00 0.49 -0.15 -0.08 -0.02 0.00 0.00 21 1 0.03 -0.01 0.00 0.49 -0.15 0.06 -0.02 0.00 -0.00 22 1 0.01 0.01 0.00 -0.01 0.20 0.02 0.04 -0.01 -0.00 23 1 0.01 0.01 0.00 -0.01 0.20 -0.01 0.04 -0.01 0.00 31 32 33 A A A Frequencies -- 1172.4992 1175.0109 1247.4575 Red. masses -- 1.8495 1.5393 2.4424 Frc consts -- 1.4980 1.2521 2.2393 IR Inten -- 319.7026 5.0864 237.8747 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.00 0.00 -0.00 0.17 0.02 -0.00 0.00 2 8 -0.08 0.01 0.00 -0.00 0.00 -0.05 -0.04 0.02 0.00 3 6 0.20 -0.04 -0.00 0.00 -0.00 0.01 0.13 -0.03 -0.00 4 6 -0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.00 5 6 -0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.10 -0.03 0.01 6 7 0.02 -0.04 -0.05 0.00 -0.00 -0.00 -0.14 0.17 -0.01 7 6 0.01 0.07 0.05 -0.00 0.00 -0.00 0.10 -0.05 0.01 8 1 -0.29 0.17 -0.14 -0.00 0.00 -0.00 0.00 -0.02 -0.01 9 1 -0.11 -0.11 -0.12 0.00 -0.00 -0.00 0.07 -0.08 -0.01 10 1 0.21 -0.25 0.00 -0.00 -0.00 0.00 0.06 -0.07 0.03 11 6 0.02 0.02 0.05 0.00 0.00 0.00 0.12 -0.10 -0.00 12 1 0.01 -0.20 -0.08 0.00 -0.00 -0.00 -0.22 -0.33 0.12 13 1 -0.01 0.23 -0.05 0.00 0.00 -0.00 -0.32 -0.14 -0.08 14 1 -0.00 -0.02 -0.11 -0.00 -0.00 -0.00 -0.02 0.46 -0.05 15 1 -0.24 -0.06 0.01 -0.00 -0.00 -0.01 0.42 -0.04 -0.03 16 1 -0.66 -0.07 -0.00 -0.01 -0.00 -0.01 0.38 0.03 -0.02 17 8 -0.02 0.05 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 18 6 -0.00 -0.01 0.00 -0.00 0.00 -0.12 -0.00 -0.00 -0.00 19 1 -0.01 0.01 -0.00 0.00 -0.01 0.24 -0.00 0.00 0.00 20 1 0.03 0.00 -0.01 0.19 -0.33 0.10 0.00 0.01 -0.01 21 1 0.04 -0.01 0.01 -0.19 0.33 0.12 0.00 0.01 0.01 22 1 -0.12 0.01 0.01 0.32 0.41 -0.14 -0.11 0.00 0.00 23 1 -0.12 0.02 -0.00 -0.33 -0.40 -0.15 -0.11 0.00 -0.00 34 35 36 A A A Frequencies -- 1292.4353 1318.0947 1367.1117 Red. masses -- 1.1032 1.6674 1.7122 Frc consts -- 1.0858 1.7068 1.8855 IR Inten -- 0.9745 10.5208 262.4743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.02 -0.00 0.00 0.05 -0.02 -0.00 2 8 0.00 -0.00 0.03 0.03 -0.01 -0.00 0.01 0.02 0.00 3 6 0.00 -0.00 -0.00 -0.05 0.02 0.00 0.05 -0.01 -0.00 4 6 0.00 0.00 -0.00 -0.06 0.15 0.00 -0.12 0.01 0.00 5 6 0.00 -0.00 -0.00 0.06 -0.15 0.00 -0.01 0.06 0.00 6 7 -0.00 0.00 0.00 0.00 0.03 -0.00 0.02 -0.16 0.00 7 6 0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.06 -0.00 8 1 0.00 0.00 -0.00 0.08 -0.04 -0.01 -0.10 0.08 -0.01 9 1 -0.00 0.00 -0.00 -0.03 0.01 0.00 -0.02 -0.12 -0.06 10 1 0.00 -0.00 -0.00 0.02 0.01 -0.02 -0.05 -0.12 0.05 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.07 0.01 12 1 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.08 0.00 -0.10 13 1 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.09 -0.00 0.06 14 1 0.00 0.00 0.00 0.02 -0.07 0.01 -0.00 -0.06 -0.03 15 1 0.00 -0.00 0.00 0.73 -0.17 -0.02 0.65 0.05 -0.02 16 1 -0.00 0.00 0.00 -0.58 0.14 -0.00 0.46 0.04 -0.01 17 8 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.01 0.00 18 6 -0.00 0.00 -0.08 0.00 0.00 0.00 -0.01 -0.02 -0.00 19 1 0.00 -0.00 0.11 0.01 -0.01 -0.00 -0.06 0.09 0.00 20 1 0.12 -0.20 0.04 -0.01 -0.01 0.01 -0.02 0.05 -0.04 21 1 -0.12 0.20 0.06 -0.01 -0.01 -0.01 -0.02 0.05 0.05 22 1 -0.65 0.09 0.02 0.08 -0.01 -0.00 -0.31 0.05 -0.01 23 1 0.65 -0.10 -0.01 0.08 -0.01 -0.00 -0.30 0.05 0.02 37 38 39 A A A Frequencies -- 1395.4364 1415.9678 1439.4265 Red. masses -- 1.4047 1.3774 1.9878 Frc consts -- 1.6116 1.6271 2.4266 IR Inten -- 45.7425 8.1500 24.9910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.00 -0.07 0.05 0.00 -0.04 0.03 0.00 2 8 -0.03 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 3 6 0.06 0.00 -0.00 0.02 0.00 -0.00 0.10 -0.04 -0.00 4 6 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.10 0.01 0.00 5 6 -0.00 0.05 -0.00 0.01 0.03 -0.00 -0.09 -0.05 0.00 6 7 -0.04 -0.07 -0.00 -0.04 -0.03 -0.00 0.15 0.05 0.01 7 6 0.02 0.03 0.00 0.02 0.01 0.00 -0.08 -0.01 -0.01 8 1 -0.07 0.05 -0.00 -0.04 0.02 -0.00 0.15 -0.07 0.05 9 1 -0.02 -0.09 -0.06 -0.02 -0.04 -0.05 0.13 0.10 0.20 10 1 -0.05 -0.09 0.05 -0.04 -0.04 0.04 0.20 0.07 -0.14 11 6 0.01 0.03 0.01 0.01 0.02 0.00 -0.07 -0.10 -0.01 12 1 -0.01 -0.04 -0.02 -0.03 -0.04 0.01 0.30 0.29 -0.07 13 1 -0.03 -0.02 0.01 -0.06 -0.02 -0.00 0.40 0.26 -0.03 14 1 0.01 -0.02 -0.03 0.01 -0.03 -0.03 -0.12 0.41 0.15 15 1 0.23 0.05 -0.01 0.06 0.03 -0.00 0.04 -0.06 0.01 16 1 0.11 -0.02 -0.00 -0.01 -0.01 -0.00 0.22 0.02 0.00 17 8 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 18 6 -0.02 0.07 0.00 0.12 -0.09 -0.00 0.03 -0.00 -0.00 19 1 0.16 -0.34 -0.01 -0.16 0.52 0.02 -0.00 0.05 0.00 20 1 0.18 -0.18 0.14 -0.45 0.17 -0.10 -0.07 -0.02 0.02 21 1 0.18 -0.18 -0.15 -0.45 0.16 0.12 -0.07 -0.02 -0.02 22 1 0.51 -0.13 0.05 0.28 -0.06 0.04 0.17 -0.08 0.05 23 1 0.50 -0.12 -0.07 0.28 -0.06 -0.05 0.16 -0.08 -0.06 40 41 42 A A A Frequencies -- 1453.6597 1470.3881 1476.7902 Red. masses -- 1.1739 1.2800 1.0457 Frc consts -- 1.4615 1.6305 1.3437 IR Inten -- 25.1284 131.0513 18.2484 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 0.00 -0.00 0.00 2 8 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.01 -0.01 -0.00 -0.04 -0.01 -0.00 -0.01 0.00 0.00 4 6 -0.01 -0.01 0.00 0.08 -0.01 -0.00 0.01 -0.00 0.00 5 6 -0.03 -0.00 0.00 -0.01 0.04 -0.00 0.00 0.00 -0.00 6 7 0.02 0.04 -0.00 -0.05 -0.04 -0.00 -0.01 -0.00 -0.02 7 6 -0.08 0.05 -0.01 -0.03 0.06 -0.01 0.01 -0.00 -0.05 8 1 0.47 -0.12 0.09 0.41 -0.08 0.08 -0.14 -0.02 0.68 9 1 0.27 -0.27 0.20 0.07 -0.35 -0.03 -0.05 0.49 0.06 10 1 0.31 -0.29 -0.12 0.04 -0.36 0.03 0.05 -0.48 0.04 11 6 -0.00 0.06 0.00 0.02 -0.06 0.00 -0.00 0.00 -0.00 12 1 -0.10 -0.31 -0.14 0.04 0.39 0.25 -0.04 -0.07 -0.01 13 1 -0.03 -0.32 0.14 -0.13 0.37 -0.21 0.09 0.04 0.01 14 1 0.07 -0.33 -0.02 -0.06 0.25 -0.04 0.02 0.03 0.10 15 1 -0.05 -0.00 0.00 0.13 0.05 -0.00 0.02 0.00 0.01 16 1 0.05 -0.00 -0.00 -0.17 -0.03 0.01 -0.03 -0.00 -0.01 17 8 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 20 1 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 21 1 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 22 1 0.02 -0.01 0.01 -0.03 0.04 -0.03 -0.01 0.01 -0.01 23 1 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.00 0.01 0.01 43 44 45 A A A Frequencies -- 1478.8674 1483.5533 1488.1594 Red. masses -- 1.0388 1.0401 1.0474 Frc consts -- 1.3386 1.3487 1.3666 IR Inten -- 9.2778 13.0801 3.5144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.00 2 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 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 -0.01 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 8 1 -0.00 0.00 0.00 0.07 -0.00 -0.10 0.01 -0.00 0.00 9 1 -0.00 0.00 0.00 -0.05 -0.12 -0.09 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.08 0.02 0.04 -0.00 -0.01 0.00 11 6 -0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.43 -0.25 0.17 -0.00 0.00 0.01 13 1 -0.00 -0.00 0.00 0.36 0.27 -0.04 -0.00 0.01 -0.00 14 1 -0.00 -0.00 -0.00 0.16 -0.07 0.67 0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.02 -0.00 -0.02 -0.00 0.00 0.00 17 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.05 0.00 -0.00 -0.00 -0.02 -0.04 -0.00 19 1 0.01 -0.02 0.71 -0.00 0.00 0.00 0.10 -0.28 -0.01 20 1 -0.50 -0.04 0.05 -0.00 -0.00 0.00 0.15 0.45 -0.34 21 1 0.49 0.03 0.04 0.00 0.00 0.00 0.17 0.43 0.36 22 1 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.01 -0.28 0.19 23 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.26 -0.21 46 47 48 A A A Frequencies -- 1503.8039 1513.2368 1524.9091 Red. masses -- 1.0632 1.0849 1.3131 Frc consts -- 1.4166 1.4637 1.7990 IR Inten -- 1.7869 17.2016 13.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.03 -0.07 -0.00 0.02 0.01 0.00 2 8 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 3 6 -0.01 0.01 0.00 0.02 0.00 -0.00 -0.05 0.01 0.00 4 6 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.09 -0.01 -0.00 5 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.04 -0.00 6 7 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.10 -0.05 -0.00 7 6 0.03 0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 8 1 0.21 -0.04 0.00 -0.09 0.02 -0.03 -0.27 0.08 -0.12 9 1 -0.22 -0.18 -0.27 0.11 0.04 0.11 0.36 0.03 0.34 10 1 -0.30 -0.15 0.18 0.13 0.07 -0.07 0.41 0.17 -0.21 11 6 -0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 12 1 0.29 -0.20 -0.38 0.00 -0.02 -0.01 0.12 -0.14 -0.19 13 1 0.38 -0.23 0.20 0.04 0.01 0.01 0.30 -0.04 0.09 14 1 -0.09 0.34 0.01 0.00 0.03 0.03 -0.04 0.32 0.11 15 1 -0.04 -0.00 0.00 0.05 0.01 -0.00 0.15 0.05 -0.00 16 1 -0.08 -0.01 0.00 -0.01 -0.01 -0.00 -0.17 -0.03 -0.00 17 8 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 18 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.02 -0.00 0.05 -0.15 -0.00 -0.02 0.04 0.00 20 1 0.01 0.03 -0.02 0.06 0.24 -0.17 -0.01 -0.05 0.04 21 1 0.01 0.03 0.02 0.07 0.23 0.19 -0.01 -0.05 -0.04 22 1 0.01 0.06 -0.04 0.19 0.45 -0.35 -0.07 -0.11 0.09 23 1 0.01 0.05 0.04 0.20 0.43 0.37 -0.08 -0.10 -0.09 49 50 51 A A A Frequencies -- 1625.3606 1693.1016 3008.9732 Red. masses -- 4.8202 6.7664 1.0428 Frc consts -- 7.5027 11.4281 5.5625 IR Inten -- 1375.5464 376.5009 52.0408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.02 0.02 0.00 0.00 -0.00 -0.00 2 8 0.01 -0.02 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 0.00 3 6 0.10 0.31 0.01 0.10 0.45 0.01 0.00 0.00 -0.00 4 6 -0.25 0.00 0.00 0.17 -0.12 -0.00 -0.00 0.00 -0.00 5 6 0.32 -0.03 0.00 -0.34 0.05 0.00 0.00 -0.00 0.00 6 7 -0.13 -0.01 -0.02 0.17 0.01 0.01 -0.00 -0.00 0.00 7 6 -0.02 0.02 0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.01 8 1 0.11 -0.01 0.02 -0.02 -0.00 0.00 0.04 0.15 0.02 9 1 0.16 -0.16 0.13 -0.08 0.08 -0.06 -0.15 -0.05 0.17 10 1 0.23 -0.18 -0.09 -0.11 0.08 0.04 -0.16 -0.06 -0.35 11 6 0.01 -0.04 0.00 -0.02 0.01 -0.00 0.01 -0.04 -0.03 12 1 0.06 0.03 0.03 -0.04 0.03 0.02 -0.19 0.14 -0.25 13 1 0.10 0.15 -0.07 -0.08 -0.05 0.01 -0.17 0.28 0.69 14 1 -0.05 0.28 0.06 0.03 -0.22 -0.03 0.25 0.05 -0.06 15 1 -0.56 -0.01 -0.01 0.47 0.05 0.00 -0.00 0.00 -0.00 16 1 0.23 0.04 -0.00 -0.37 -0.17 -0.00 0.00 -0.01 -0.00 17 8 -0.03 -0.19 -0.00 -0.03 -0.28 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 19 1 -0.01 0.02 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 21 1 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 0.00 22 1 -0.01 0.01 0.01 -0.08 -0.00 0.04 -0.00 0.00 0.00 23 1 -0.02 0.01 -0.01 -0.08 -0.00 -0.04 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3014.8165 3032.8969 3045.4914 Red. masses -- 1.0435 1.0348 1.0569 Frc consts -- 5.5879 5.6083 5.7758 IR Inten -- 120.4815 27.1768 32.6117 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 -0.01 -0.07 -0.00 2 8 -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 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.04 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.08 -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 0.08 -0.28 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.30 0.11 0.66 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 11 6 0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.10 0.07 -0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.10 0.16 0.38 0.00 -0.00 -0.01 0.00 -0.00 -0.00 14 1 0.12 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.03 0.04 0.00 0.01 0.01 0.00 19 1 0.00 0.00 0.00 0.51 0.23 0.00 -0.09 -0.04 -0.00 20 1 -0.00 -0.00 -0.00 -0.07 -0.31 -0.48 -0.00 -0.02 -0.04 21 1 -0.00 -0.00 0.00 -0.05 -0.34 0.47 -0.00 -0.02 0.04 22 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.06 0.38 0.60 23 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.40 -0.56 55 56 57 A A A Frequencies -- 3068.8169 3075.3907 3078.0636 Red. masses -- 1.0978 1.0938 1.1066 Frc consts -- 6.0911 6.0950 6.1775 IR Inten -- 45.7404 21.0250 4.7536 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 -0.08 2 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.02 -0.01 -0.09 -0.00 0.00 0.01 0.00 -0.00 -0.00 8 1 0.06 0.19 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 9 1 -0.56 -0.19 0.58 0.09 0.03 -0.09 -0.00 -0.00 0.00 10 1 0.21 0.08 0.44 -0.04 -0.02 -0.09 0.00 0.00 0.00 11 6 -0.00 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.00 0.00 12 1 0.09 -0.07 0.10 0.49 -0.36 0.57 -0.00 0.00 -0.00 13 1 -0.01 0.02 0.05 -0.11 0.17 0.39 0.00 -0.00 -0.00 14 1 -0.05 -0.01 0.01 -0.27 -0.05 0.04 0.00 0.00 -0.00 15 1 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 19 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.21 -0.30 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.22 -0.29 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.33 0.49 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.37 0.48 58 59 60 A A A Frequencies -- 3097.7365 3105.0173 3127.6367 Red. masses -- 1.1010 1.1057 1.1005 Frc consts -- 6.2246 6.2808 6.3426 IR Inten -- 39.1255 64.9642 7.0799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.00 -0.00 2 8 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 0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.06 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.19 0.67 0.06 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.15 0.04 -0.17 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.01 0.11 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.13 0.10 -0.17 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.08 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.58 -0.12 0.13 15 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 17 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.07 -0.06 -0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.00 19 1 0.75 0.32 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 20 1 0.03 0.21 0.33 0.06 0.34 0.50 0.00 0.00 0.00 21 1 0.02 0.23 -0.32 -0.05 -0.36 0.47 0.00 0.00 -0.00 22 1 0.01 0.05 0.07 0.03 0.21 0.30 0.00 0.00 0.00 23 1 0.01 0.05 -0.07 -0.02 -0.22 0.29 0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 3130.0743 3173.6877 3210.9003 Red. masses -- 1.1008 1.0898 1.0894 Frc consts -- 6.3540 6.4674 6.6175 IR Inten -- 24.2452 1.9186 6.2954 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 8 -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 0.01 0.00 0.01 -0.09 -0.00 5 6 0.00 0.01 0.00 -0.00 -0.09 0.00 -0.00 -0.01 0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.03 -0.05 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 8 1 0.17 0.58 0.05 0.02 0.09 0.01 0.00 0.01 0.00 9 1 0.14 0.04 -0.15 0.01 0.01 -0.01 0.00 0.00 -0.00 10 1 0.04 0.01 0.11 0.00 0.00 0.01 -0.00 0.00 -0.00 11 6 -0.07 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.15 -0.11 0.19 0.01 -0.00 0.01 -0.02 0.01 -0.02 13 1 0.01 -0.03 -0.09 0.00 -0.00 -0.01 0.00 -0.00 0.00 14 1 0.67 0.14 -0.14 -0.01 -0.00 0.00 -0.01 -0.00 0.00 15 1 0.00 -0.05 -0.00 0.02 0.99 -0.00 0.00 0.08 0.00 16 1 -0.00 0.02 0.00 0.00 -0.08 -0.00 -0.05 0.99 0.03 17 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 143.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 465.095715 3746.353434 4163.702469 X 0.999990 -0.004451 0.000640 Y 0.004453 0.999987 -0.002475 Z -0.000629 0.002477 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18623 0.02312 0.02080 Rotational constants (GHZ): 3.88037 0.48173 0.43345 Zero-point vibrational energy 514718.3 (Joules/Mol) 123.02062 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.87 104.15 120.06 126.55 146.07 (Kelvin) 193.37 257.96 299.61 337.31 383.31 396.62 494.20 534.51 573.56 674.91 824.09 1067.33 1074.21 1151.42 1174.11 1225.27 1290.70 1436.39 1444.31 1515.28 1553.02 1593.33 1616.94 1628.53 1667.93 1686.96 1690.58 1794.81 1859.53 1896.44 1966.97 2007.72 2037.26 2071.01 2091.49 2115.56 2124.77 2127.76 2134.50 2141.13 2163.64 2177.21 2194.00 2338.53 2436.00 4329.24 4337.65 4363.66 4381.78 4415.34 4424.80 4428.65 4456.95 4467.43 4499.97 4503.48 4566.23 4619.77 Zero-point correction= 0.196046 (Hartree/Particle) Thermal correction to Energy= 0.208285 Thermal correction to Enthalpy= 0.209229 Thermal correction to Gibbs Free Energy= 0.156817 Sum of electronic and zero-point Energies= -479.738310 Sum of electronic and thermal Energies= -479.726071 Sum of electronic and thermal Enthalpies= -479.725127 Sum of electronic and thermal Free Energies= -479.777539 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.701 41.975 110.365 Electronic 0.000 0.000 0.000 Translational 0.888 2.981 40.784 Rotational 0.888 2.981 30.361 Vibrational 128.924 36.014 39.220 Vibration 1 0.594 1.981 5.282 Vibration 2 0.598 1.967 4.086 Vibration 3 0.600 1.961 3.807 Vibration 4 0.601 1.958 3.704 Vibration 5 0.604 1.948 3.424 Vibration 6 0.613 1.919 2.881 Vibration 7 0.629 1.868 2.335 Vibration 8 0.641 1.828 2.058 Vibration 9 0.654 1.788 1.844 Vibration 10 0.672 1.734 1.618 Vibration 11 0.677 1.718 1.560 Vibration 12 0.722 1.588 1.195 Vibration 13 0.743 1.530 1.073 Vibration 14 0.765 1.473 0.967 Vibration 15 0.826 1.318 0.739 Vibration 16 0.929 1.090 0.498 Q Log10(Q) Ln(Q) Total Bot 0.680334D-72 -72.167278 -166.171299 Total V=0 0.112942D+19 18.052854 41.568233 Vib (Bot) 0.105086D-85 -85.978454 -197.972706 Vib (Bot) 1 0.523214D+01 0.718679 1.654819 Vib (Bot) 2 0.284670D+01 0.454342 1.046161 Vib (Bot) 3 0.246540D+01 0.391888 0.902356 Vib (Bot) 4 0.233712D+01 0.368681 0.848919 Vib (Bot) 5 0.201988D+01 0.305325 0.703036 Vib (Bot) 6 0.151441D+01 0.180244 0.415028 Vib (Bot) 7 0.111993D+01 0.049192 0.113270 Vib (Bot) 8 0.953955D+00 -0.020472 -0.047139 Vib (Bot) 9 0.838012D+00 -0.076750 -0.176723 Vib (Bot) 10 0.726316D+00 -0.138875 -0.319770 Vib (Bot) 11 0.698634D+00 -0.155750 -0.358628 Vib (Bot) 12 0.539056D+00 -0.268366 -0.617935 Vib (Bot) 13 0.489245D+00 -0.310473 -0.714892 Vib (Bot) 14 0.447260D+00 -0.349440 -0.804616 Vib (Bot) 15 0.359606D+00 -0.444173 -1.022746 Vib (Bot) 16 0.267754D+00 -0.572264 -1.317686 Vib (V=0) 0.174453D+05 4.241678 9.766825 Vib (V=0) 1 0.575597D+01 0.760119 1.750238 Vib (V=0) 2 0.339028D+01 0.530235 1.220912 Vib (V=0) 3 0.301560D+01 0.479373 1.103797 Vib (V=0) 4 0.289001D+01 0.460899 1.061259 Vib (V=0) 5 0.258084D+01 0.411761 0.948115 Vib (V=0) 6 0.209482D+01 0.321146 0.739467 Vib (V=0) 7 0.172648D+01 0.237161 0.546084 Vib (V=0) 8 0.157705D+01 0.197845 0.455554 Vib (V=0) 9 0.147584D+01 0.169039 0.389227 Vib (V=0) 10 0.138178D+01 0.140439 0.323372 Vib (V=0) 11 0.135912D+01 0.133258 0.306838 Vib (V=0) 12 0.123524D+01 0.091752 0.211267 Vib (V=0) 13 0.119954D+01 0.079016 0.181941 Vib (V=0) 14 0.117085D+01 0.068502 0.157731 Vib (V=0) 15 0.111589D+01 0.047620 0.109649 Vib (V=0) 16 0.106718D+01 0.028237 0.065019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.671959D+08 7.827343 18.023122 Rotational 0.963459D+06 5.983833 13.778285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000420 -0.000003512 0.000005379 2 8 -0.000010416 0.000009017 -0.000006483 3 6 0.000015143 -0.000014229 0.000002392 4 6 0.000003325 -0.000004223 0.000000914 5 6 -0.000018662 -0.000003512 0.000001605 6 7 0.000006172 0.000013382 0.000006513 7 6 0.000004938 -0.000000026 -0.000001806 8 1 0.000000041 0.000004600 -0.000001961 9 1 0.000002847 0.000000268 -0.000000004 10 1 0.000000404 0.000000400 -0.000001198 11 6 -0.000003095 -0.000001336 -0.000003236 12 1 0.000000241 -0.000001629 0.000001393 13 1 -0.000000003 -0.000001665 0.000000663 14 1 0.000001692 0.000002160 0.000000545 15 1 0.000004227 0.000002156 -0.000002240 16 1 -0.000003703 -0.000000273 -0.000000534 17 8 0.000000580 0.000003669 -0.000000760 18 6 -0.000002265 0.000000934 0.000000949 19 1 -0.000001216 -0.000002064 -0.000000111 20 1 -0.000000968 -0.000002610 0.000000438 21 1 -0.000001191 -0.000001546 0.000000676 22 1 0.000000089 0.000001117 -0.000001654 23 1 0.000001399 -0.000001079 -0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018662 RMS 0.000004745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018214 RMS 0.000003207 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 --- 0.00045 0.00156 0.00255 0.00320 0.00481 Eigenvalues --- 0.00796 0.01432 0.01663 0.01752 0.02220 Eigenvalues --- 0.03237 0.04319 0.04450 0.04648 0.06014 Eigenvalues --- 0.06089 0.06106 0.06113 0.06189 0.07403 Eigenvalues --- 0.09400 0.10856 0.11855 0.12308 0.12571 Eigenvalues --- 0.12632 0.13250 0.13336 0.16408 0.16444 Eigenvalues --- 0.16874 0.17136 0.17625 0.17705 0.19484 Eigenvalues --- 0.20362 0.21383 0.23270 0.23948 0.25635 Eigenvalues --- 0.27062 0.29816 0.32021 0.32149 0.32313 Eigenvalues --- 0.32899 0.33049 0.33342 0.33352 0.33486 Eigenvalues --- 0.34267 0.34409 0.34629 0.35274 0.35692 Eigenvalues --- 0.36374 0.36667 0.37342 0.38959 0.43164 Eigenvalues --- 0.46484 0.57429 0.75605 Angle between quadratic step and forces= 79.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031436 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72861 0.00000 0.00000 -0.00000 -0.00000 2.72861 R2 2.86075 0.00000 0.00000 0.00001 0.00001 2.86076 R3 2.06262 -0.00000 0.00000 0.00001 0.00001 2.06263 R4 2.06252 -0.00000 0.00000 -0.00001 -0.00001 2.06251 R5 2.57611 0.00002 0.00000 0.00007 0.00007 2.57618 R6 2.73191 -0.00000 0.00000 -0.00002 -0.00002 2.73189 R7 2.31467 -0.00000 0.00000 -0.00001 -0.00001 2.31465 R8 2.57699 -0.00000 0.00000 -0.00000 -0.00000 2.57699 R9 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R10 2.53554 0.00001 0.00000 0.00002 0.00002 2.53555 R11 2.04940 -0.00000 0.00000 -0.00001 -0.00001 2.04939 R12 2.75202 0.00001 0.00000 0.00001 0.00001 2.75203 R13 2.74881 -0.00001 0.00000 -0.00002 -0.00002 2.74879 R14 2.05660 -0.00000 0.00000 -0.00001 -0.00001 2.05659 R15 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R16 2.06869 -0.00000 0.00000 -0.00001 -0.00001 2.06868 R17 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R18 2.06999 -0.00000 0.00000 -0.00001 -0.00001 2.06999 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R21 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 R22 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A1 1.88041 0.00000 0.00000 0.00002 0.00002 1.88042 A2 1.90094 -0.00000 0.00000 -0.00001 -0.00001 1.90093 A3 1.90101 -0.00000 0.00000 0.00001 0.00001 1.90102 A4 1.94854 -0.00000 0.00000 -0.00003 -0.00003 1.94851 A5 1.94870 -0.00000 0.00000 0.00001 0.00001 1.94871 A6 1.88341 0.00000 0.00000 0.00001 0.00001 1.88342 A7 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 A8 1.94102 -0.00001 0.00000 -0.00003 -0.00003 1.94099 A9 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12463 A10 2.21753 0.00000 0.00000 0.00003 0.00003 2.21756 A11 2.08640 0.00001 0.00000 0.00004 0.00004 2.08644 A12 2.05516 -0.00001 0.00000 -0.00004 -0.00004 2.05511 A13 2.14160 0.00000 0.00000 0.00001 0.00001 2.14161 A14 2.22360 0.00000 0.00000 -0.00002 -0.00002 2.22358 A15 2.05450 0.00000 0.00000 0.00004 0.00004 2.05455 A16 2.00504 -0.00000 0.00000 -0.00002 -0.00002 2.00502 A17 2.11208 -0.00000 0.00000 0.00003 0.00003 2.11211 A18 2.10768 0.00000 0.00000 0.00001 0.00000 2.10768 A19 2.05004 -0.00000 0.00000 0.00005 0.00005 2.05009 A20 1.91311 -0.00000 0.00000 -0.00002 -0.00002 1.91308 A21 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A22 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A23 1.89780 -0.00000 0.00000 -0.00001 -0.00001 1.89778 A24 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A25 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A26 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92542 A27 1.94616 -0.00000 0.00000 -0.00002 -0.00002 1.94614 A28 1.90516 0.00000 0.00000 0.00001 0.00001 1.90517 A29 1.89476 0.00000 0.00000 0.00001 0.00001 1.89477 A30 1.89409 0.00000 0.00000 0.00001 0.00001 1.89410 A31 1.89734 0.00000 0.00000 -0.00001 -0.00001 1.89733 A32 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A33 1.93875 0.00000 0.00000 -0.00000 -0.00000 1.93875 A34 1.93882 0.00000 0.00000 0.00001 0.00001 1.93883 A35 1.88904 -0.00000 0.00000 0.00000 0.00000 1.88904 A36 1.88898 -0.00000 0.00000 -0.00001 -0.00001 1.88897 A37 1.89445 0.00000 0.00000 0.00001 0.00001 1.89445 D1 3.14011 -0.00000 0.00000 -0.00070 -0.00070 3.13941 D2 -1.02663 -0.00000 0.00000 -0.00073 -0.00073 -1.02736 D3 1.02343 -0.00000 0.00000 -0.00072 -0.00072 1.02271 D4 -3.14135 -0.00000 0.00000 -0.00008 -0.00008 -3.14143 D5 -1.05504 -0.00000 0.00000 -0.00008 -0.00008 -1.05512 D6 1.05554 -0.00000 0.00000 -0.00007 -0.00007 1.05548 D7 1.05537 -0.00000 0.00000 -0.00005 -0.00005 1.05531 D8 -3.14151 -0.00000 0.00000 -0.00006 -0.00006 -3.14156 D9 -1.03092 0.00000 0.00000 -0.00004 -0.00004 -1.03096 D10 -1.05471 0.00000 0.00000 -0.00005 -0.00005 -1.05476 D11 1.03161 -0.00000 0.00000 -0.00005 -0.00005 1.03155 D12 -3.14099 0.00000 0.00000 -0.00004 -0.00004 -3.14104 D13 -3.13998 0.00000 0.00000 0.00019 0.00019 -3.13978 D14 -0.00081 0.00000 0.00000 0.00020 0.00020 -0.00061 D15 3.13043 0.00000 0.00000 0.00012 0.00012 3.13055 D16 -0.00428 0.00000 0.00000 0.00007 0.00007 -0.00421 D17 -0.00857 0.00000 0.00000 0.00011 0.00011 -0.00846 D18 3.13990 0.00000 0.00000 0.00006 0.00006 3.13996 D19 3.10732 -0.00000 0.00000 0.00006 0.00006 3.10739 D20 -0.02379 0.00000 0.00000 0.00007 0.00007 -0.02372 D21 -0.04150 0.00000 0.00000 0.00011 0.00011 -0.04139 D22 3.11057 0.00000 0.00000 0.00011 0.00011 3.11068 D23 2.99699 0.00000 0.00000 0.00042 0.00042 2.99740 D24 0.03495 0.00000 0.00000 -0.00013 -0.00013 0.03481 D25 -0.15483 0.00000 0.00000 0.00041 0.00041 -0.15442 D26 -3.11687 -0.00000 0.00000 -0.00014 -0.00014 -3.11701 D27 0.22077 -0.00000 0.00000 -0.00039 -0.00039 0.22038 D28 2.30924 -0.00000 0.00000 -0.00040 -0.00040 2.30884 D29 -1.87440 0.00000 0.00000 -0.00039 -0.00039 -1.87479 D30 -3.09464 0.00000 0.00000 0.00013 0.00013 -3.09451 D31 -1.00617 0.00000 0.00000 0.00012 0.00012 -1.00605 D32 1.09337 0.00000 0.00000 0.00014 0.00014 1.09352 D33 -0.87136 0.00000 0.00000 -0.00021 -0.00021 -0.87157 D34 1.23550 0.00000 0.00000 -0.00022 -0.00022 1.23528 D35 -2.95111 0.00000 0.00000 -0.00023 -0.00023 -2.95135 D36 2.44359 -0.00000 0.00000 -0.00074 -0.00074 2.44285 D37 -1.73273 -0.00000 0.00000 -0.00075 -0.00075 -1.73348 D38 0.36384 -0.00000 0.00000 -0.00076 -0.00076 0.36307 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-6.143125D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4439 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5138 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3632 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4457 -DE/DX = 0.0 ! ! R7 R(3,17) 1.2249 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3637 -DE/DX = 0.0 ! ! R9 R(4,16) 1.08 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3417 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4563 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4546 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0947 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0914 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0954 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0922 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0918 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,18) 107.7393 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.916 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.9201 -DE/DX = 0.0 ! ! A4 A(18,1,22) 111.6433 -DE/DX = 0.0 ! ! A5 A(18,1,23) 111.6524 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.9113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6456 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.2122 -DE/DX = 0.0 ! ! A9 A(2,3,17) 121.7328 -DE/DX = 0.0 ! ! A10 A(4,3,17) 127.0549 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5421 -DE/DX = 0.0 ! ! A12 A(3,4,16) 117.7518 -DE/DX = 0.0 ! ! A13 A(5,4,16) 122.7048 -DE/DX = 0.0 ! ! A14 A(4,5,6) 127.4028 -DE/DX = 0.0 ! ! A15 A(4,5,15) 117.7144 -DE/DX = 0.0 ! ! A16 A(6,5,15) 114.8804 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.0132 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.761 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.4586 -DE/DX = 0.0 ! ! A20 A(6,7,8) 109.6129 -DE/DX = 0.0 ! ! A21 A(6,7,9) 110.2444 -DE/DX = 0.0 ! ! A22 A(6,7,10) 111.1139 -DE/DX = 0.0 ! ! A23 A(8,7,9) 108.7357 -DE/DX = 0.0 ! ! A24 A(8,7,10) 108.6054 -DE/DX = 0.0 ! ! A25 A(9,7,10) 108.4737 -DE/DX = 0.0 ! ! A26 A(6,11,12) 110.3182 -DE/DX = 0.0 ! ! A27 A(6,11,13) 111.5069 -DE/DX = 0.0 ! ! A28 A(6,11,14) 109.1575 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.5619 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.5233 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.7095 -DE/DX = 0.0 ! ! A32 A(1,18,19) 109.5736 -DE/DX = 0.0 ! ! A33 A(1,18,20) 111.0819 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.0864 -DE/DX = 0.0 ! ! A35 A(19,18,20) 108.2341 -DE/DX = 0.0 ! ! A36 A(19,18,21) 108.2306 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.5438 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 179.9149 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -58.8218 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 58.6383 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -179.9863 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) -60.4493 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) 60.4782 -DE/DX = 0.0 ! ! D7 D(22,1,18,19) 60.468 -DE/DX = 0.0 ! ! D8 D(22,1,18,20) -179.995 -DE/DX = 0.0 ! ! D9 D(22,1,18,21) -59.0675 -DE/DX = 0.0 ! ! D10 D(23,1,18,19) -60.4303 -DE/DX = 0.0 ! ! D11 D(23,1,18,20) 59.1067 -DE/DX = 0.0 ! ! D12 D(23,1,18,21) -179.9657 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9075 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) -0.0467 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.3605 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -0.2455 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) -0.4912 -DE/DX = 0.0 ! ! D18 D(17,3,4,16) 179.9028 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 178.0366 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) -1.3631 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -2.3778 -DE/DX = 0.0 ! ! D22 D(16,4,5,15) 178.2225 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 171.7148 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 2.0023 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) -8.8711 -DE/DX = 0.0 ! ! D26 D(15,5,6,11) -178.5836 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 12.6494 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 132.3098 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) -107.3951 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -177.3097 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) -57.6493 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 62.6457 -DE/DX = 0.0 ! ! D33 D(5,6,11,12) -49.9253 -DE/DX = 0.0 ! ! D34 D(5,6,11,13) 70.7891 -DE/DX = 0.0 ! ! D35 D(5,6,11,14) -169.0863 -DE/DX = 0.0 ! ! D36 D(7,6,11,12) 140.0074 -DE/DX = 0.0 ! ! D37 D(7,6,11,13) -99.2783 -DE/DX = 0.0 ! ! D38 D(7,6,11,14) 20.8464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.211053D+01 0.536443D+01 0.178938D+02 x 0.183558D+01 0.466558D+01 0.155627D+02 y 0.103756D+01 0.263720D+01 0.879676D+01 z 0.919396D-01 0.233687D+00 0.779496D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.138978D+03 0.205945D+02 0.229144D+02 aniso 0.966135D+02 0.143166D+02 0.159294D+02 xx 0.200903D+03 0.297708D+02 0.331245D+02 yx 0.399999D+01 0.592737D+00 0.659509D+00 yy 0.122695D+03 0.181816D+02 0.202297D+02 zx 0.176979D+01 0.262255D+00 0.291799D+00 zy 0.852500D+00 0.126327D+00 0.140558D+00 zz 0.933362D+02 0.138310D+02 0.153891D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00875935 0.02117261 -0.01480077 8 0.18809848 -0.09732128 2.70532922 6 1.45178535 -2.11319087 3.69311069 6 1.49358143 -2.01258818 6.42284495 6 2.65797196 -3.89261606 7.74593553 7 2.93309563 -4.06349684 10.26070171 6 3.92609265 -6.35017278 11.42633499 1 4.73969118 -7.56495802 9.97997443 1 5.39521582 -5.87384202 12.79523688 1 2.43344748 -7.39673946 12.40418666 6 1.86721485 -2.15271937 11.92466290 1 2.40261804 -0.26651596 11.28473271 1 -0.19877473 -2.26624653 11.98527876 1 2.59917021 -2.42967194 13.82642551 1 3.48409396 -5.43665713 6.68128270 1 0.57509294 -0.43171728 7.32972479 8 2.38739296 -3.74399887 2.34300483 6 -1.45752962 2.38306219 -0.68958683 1 -1.62767560 2.52875620 -2.74136394 1 -3.35718667 2.33210031 0.11372137 1 -0.49856944 4.07453215 0.00027467 1 1.91182052 0.05411811 -0.80958264 1 -0.93443811 -1.68120762 -0.69762692 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.211053D+01 0.536443D+01 0.178938D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.211053D+01 0.536443D+01 0.178938D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.138978D+03 0.205945D+02 0.229144D+02 aniso 0.966135D+02 0.143166D+02 0.159294D+02 xx 0.105267D+03 0.155990D+02 0.173562D+02 yx -0.198593D+02 -0.294284D+01 -0.327435D+01 yy 0.126279D+03 0.187126D+02 0.208205D+02 zx 0.172467D+02 0.255569D+01 0.284359D+01 zy -0.263383D+02 -0.390294D+01 -0.434260D+01 zz 0.185389D+03 0.274718D+02 0.305665D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1\\0,1\C ,-0.0101269795,0.0028597629,-0.0098806054\O,1.2935864421,0.623431892,0 .0011115456\C,2.3692675383,-0.2132837629,-0.0332904096\C,3.6098713028, 0.5286980352,-0.0157718305\C,4.7959644386,-0.1440221789,-0.032083145\N 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REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 1 hours 9 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 22.3 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 12:46:16 2026.