Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385236/Gau-17680.inp" -scrdir="/scratch/webmo-13362/385236/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17681. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C6H13O2N L-leucine ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 1 D8 0 H 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 11 B13 6 A12 5 D11 0 H 6 B14 5 A13 1 D12 0 H 5 B15 1 A14 2 D13 0 H 5 B16 1 A15 2 D14 0 H 1 B17 2 A16 3 D15 0 N 1 B18 2 A17 3 D16 0 H 19 B19 1 A18 2 D17 0 H 19 B20 1 A19 2 D18 0 H 19 B21 1 A20 2 D19 0 Variables: B1 1.51953 B2 1.20469 B3 1.31449 B4 1.54283 B5 1.54483 B6 1.53698 B7 1.11409 B8 1.11433 B9 1.11162 B10 1.53728 B11 1.11445 B12 1.11335 B13 1.11401 B14 1.11946 B15 1.11614 B16 1.11506 B17 1.11721 B18 1.52272 B19 1.11381 B20 1.11545 B21 1.11497 A1 122.2362 A2 108.65352 A3 115.72142 A4 117.51898 A5 113.46794 A6 111.13539 A7 111.21161 A8 111.91817 A9 112.85959 A10 111.05322 A11 111.59913 A12 111.25024 A13 106.50094 A14 107.62632 A15 109.91305 A16 108.11885 A17 109.00643 A18 112.99479 A19 110.86291 A20 110.7433 D1 161.16404 D2 48.752 D3 65.64286 D4 -74.31155 D5 -177.92206 D6 -58.35747 D7 62.8644 D8 52.80209 D9 168.36677 D10 -72.14393 D11 48.94782 D12 169.48659 D13 -174.20865 D14 -59.23036 D15 171.28296 D16 -70.8855 D17 71.79605 D18 -166.43358 D19 -49.01042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 estimate D2E/DX2 ! ! R2 R(1,5) 1.5428 estimate D2E/DX2 ! ! R3 R(1,18) 1.1172 estimate D2E/DX2 ! ! R4 R(1,19) 1.5227 estimate D2E/DX2 ! ! R5 R(2,3) 1.2047 estimate D2E/DX2 ! ! R6 R(2,4) 1.3145 estimate D2E/DX2 ! ! R7 R(5,6) 1.5448 estimate D2E/DX2 ! ! R8 R(5,16) 1.1161 estimate D2E/DX2 ! ! R9 R(5,17) 1.1151 estimate D2E/DX2 ! ! R10 R(6,7) 1.537 estimate D2E/DX2 ! ! R11 R(6,11) 1.5373 estimate D2E/DX2 ! ! R12 R(6,15) 1.1195 estimate D2E/DX2 ! ! R13 R(7,8) 1.1141 estimate D2E/DX2 ! ! R14 R(7,9) 1.1143 estimate D2E/DX2 ! ! R15 R(7,10) 1.1116 estimate D2E/DX2 ! ! R16 R(11,12) 1.1144 estimate D2E/DX2 ! ! R17 R(11,13) 1.1133 estimate D2E/DX2 ! ! R18 R(11,14) 1.114 estimate D2E/DX2 ! ! R19 R(19,20) 1.1138 estimate D2E/DX2 ! ! R20 R(19,21) 1.1155 estimate D2E/DX2 ! ! R21 R(19,22) 1.115 estimate D2E/DX2 ! ! A1 A(2,1,5) 115.7214 estimate D2E/DX2 ! ! A2 A(2,1,18) 108.1189 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.0064 estimate D2E/DX2 ! ! A4 A(5,1,18) 108.9947 estimate D2E/DX2 ! ! A5 A(5,1,19) 106.2532 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.5572 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2362 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.6535 estimate D2E/DX2 ! ! A9 A(3,2,4) 126.0079 estimate D2E/DX2 ! ! A10 A(1,5,6) 117.519 estimate D2E/DX2 ! ! A11 A(1,5,16) 107.6263 estimate D2E/DX2 ! ! A12 A(1,5,17) 109.913 estimate D2E/DX2 ! ! A13 A(6,5,16) 106.5347 estimate D2E/DX2 ! ! A14 A(6,5,17) 108.6258 estimate D2E/DX2 ! ! A15 A(16,5,17) 105.9771 estimate D2E/DX2 ! ! A16 A(5,6,7) 113.4679 estimate D2E/DX2 ! ! A17 A(5,6,11) 112.8596 estimate D2E/DX2 ! ! A18 A(5,6,15) 106.5009 estimate D2E/DX2 ! ! A19 A(7,6,11) 110.8125 estimate D2E/DX2 ! ! A20 A(7,6,15) 105.9752 estimate D2E/DX2 ! ! A21 A(11,6,15) 106.6441 estimate D2E/DX2 ! ! A22 A(6,7,8) 111.1354 estimate D2E/DX2 ! ! A23 A(6,7,9) 111.2116 estimate D2E/DX2 ! ! A24 A(6,7,10) 111.9182 estimate D2E/DX2 ! ! A25 A(8,7,9) 107.372 estimate D2E/DX2 ! ! A26 A(8,7,10) 106.7223 estimate D2E/DX2 ! ! A27 A(9,7,10) 108.2551 estimate D2E/DX2 ! ! A28 A(6,11,12) 111.0532 estimate D2E/DX2 ! ! A29 A(6,11,13) 111.5991 estimate D2E/DX2 ! ! A30 A(6,11,14) 111.2502 estimate D2E/DX2 ! ! A31 A(12,11,13) 107.1518 estimate D2E/DX2 ! ! A32 A(12,11,14) 107.2795 estimate D2E/DX2 ! ! A33 A(13,11,14) 108.3055 estimate D2E/DX2 ! ! A34 A(1,19,20) 112.9948 estimate D2E/DX2 ! ! A35 A(1,19,21) 110.8629 estimate D2E/DX2 ! ! A36 A(1,19,22) 110.7433 estimate D2E/DX2 ! ! A37 A(20,19,21) 108.2871 estimate D2E/DX2 ! ! A38 A(20,19,22) 107.6093 estimate D2E/DX2 ! ! A39 A(21,19,22) 106.0412 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 48.752 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -150.084 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 171.283 estimate D2E/DX2 ! ! D4 D(18,1,2,4) -27.553 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -70.8855 estimate D2E/DX2 ! ! D6 D(19,1,2,4) 90.2785 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 65.6429 estimate D2E/DX2 ! ! D8 D(2,1,5,16) -174.2086 estimate D2E/DX2 ! ! D9 D(2,1,5,17) -59.2304 estimate D2E/DX2 ! ! D10 D(18,1,5,6) -56.423 estimate D2E/DX2 ! ! D11 D(18,1,5,16) 63.7255 estimate D2E/DX2 ! ! D12 D(18,1,5,17) 178.7038 estimate D2E/DX2 ! ! D13 D(19,1,5,6) -173.2271 estimate D2E/DX2 ! ! D14 D(19,1,5,16) -53.0786 estimate D2E/DX2 ! ! D15 D(19,1,5,17) 61.8996 estimate D2E/DX2 ! ! D16 D(2,1,19,20) 71.7961 estimate D2E/DX2 ! ! D17 D(2,1,19,21) -166.4336 estimate D2E/DX2 ! ! D18 D(2,1,19,22) -49.0104 estimate D2E/DX2 ! ! D19 D(5,1,19,20) -53.5525 estimate D2E/DX2 ! ! D20 D(5,1,19,21) 68.2178 estimate D2E/DX2 ! ! D21 D(5,1,19,22) -174.359 estimate D2E/DX2 ! ! D22 D(18,1,19,20) -170.6492 estimate D2E/DX2 ! ! D23 D(18,1,19,21) -48.8789 estimate D2E/DX2 ! ! D24 D(18,1,19,22) 68.5443 estimate D2E/DX2 ! ! D25 D(1,5,6,7) -74.3116 estimate D2E/DX2 ! ! D26 D(1,5,6,11) 52.8021 estimate D2E/DX2 ! ! D27 D(1,5,6,15) 169.4866 estimate D2E/DX2 ! ! D28 D(16,5,6,7) 164.969 estimate D2E/DX2 ! ! D29 D(16,5,6,11) -67.9173 estimate D2E/DX2 ! ! D30 D(16,5,6,15) 48.7672 estimate D2E/DX2 ! ! D31 D(17,5,6,7) 51.1998 estimate D2E/DX2 ! ! D32 D(17,5,6,11) 178.3135 estimate D2E/DX2 ! ! D33 D(17,5,6,15) -65.002 estimate D2E/DX2 ! ! D34 D(5,6,7,8) -177.9221 estimate D2E/DX2 ! ! D35 D(5,6,7,9) -58.3575 estimate D2E/DX2 ! ! D36 D(5,6,7,10) 62.8644 estimate D2E/DX2 ! ! D37 D(11,6,7,8) 53.9008 estimate D2E/DX2 ! ! D38 D(11,6,7,9) 173.4654 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -65.3127 estimate D2E/DX2 ! ! D40 D(15,6,7,8) -61.4111 estimate D2E/DX2 ! ! D41 D(15,6,7,9) 58.1535 estimate D2E/DX2 ! ! D42 D(15,6,7,10) 179.3753 estimate D2E/DX2 ! ! D43 D(5,6,11,12) 168.3668 estimate D2E/DX2 ! ! D44 D(5,6,11,13) -72.1439 estimate D2E/DX2 ! ! D45 D(5,6,11,14) 48.9478 estimate D2E/DX2 ! ! D46 D(7,6,11,12) -63.127 estimate D2E/DX2 ! ! D47 D(7,6,11,13) 56.3623 estimate D2E/DX2 ! ! D48 D(7,6,11,14) 177.454 estimate D2E/DX2 ! ! D49 D(15,6,11,12) 51.7672 estimate D2E/DX2 ! ! D50 D(15,6,11,13) 171.2565 estimate D2E/DX2 ! ! D51 D(15,6,11,14) -67.6518 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519526 3 8 0 1.018994 0.000000 2.162121 4 8 0 -1.178742 0.402102 1.939959 5 6 0 0.916427 -1.045058 -0.669582 6 6 0 0.563685 -2.535818 -0.470307 7 6 0 0.897939 -3.061361 0.934818 8 1 0 0.663177 -4.146771 1.024106 9 1 0 1.980798 -2.935097 1.165461 10 1 0 0.311133 -2.541317 1.722800 11 6 0 -0.892162 -2.859970 -0.842695 12 1 0 -1.057624 -3.961045 -0.890075 13 1 0 -1.607401 -2.452425 -0.093103 14 1 0 -1.156071 -2.442429 -1.841207 15 1 0 1.211673 -3.113156 -1.177396 16 1 0 0.895058 -0.857890 -1.769706 17 1 0 1.972768 -0.883400 -0.351207 18 1 0 -1.049542 -0.160922 -0.347439 19 7 0 0.471441 1.360326 -0.495910 20 1 0 1.560601 1.528654 -0.334769 21 1 0 0.255356 1.483482 -1.583281 22 1 0 -0.077021 2.181297 0.022120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519526 0.000000 3 O 2.390212 1.204689 0.000000 4 O 2.305333 1.314489 2.245236 0.000000 5 C 1.542831 2.593103 3.020134 3.646054 0.000000 6 C 2.639943 3.272239 3.683389 4.180527 1.544830 7 C 3.324471 3.243472 3.300433 4.161549 2.576803 8 H 4.322535 4.228588 4.314788 4.992364 3.543069 9 H 3.727822 3.558612 3.245488 4.660412 2.841217 10 H 3.085958 2.568349 2.674390 3.306146 2.885942 11 C 3.112156 3.815163 4.567369 4.297255 2.568047 12 H 4.195316 4.755484 5.414620 5.202001 3.528239 13 H 2.933733 3.346446 4.242448 3.530639 2.946645 14 H 3.269863 4.312365 5.169429 4.731711 2.760543 15 H 3.542055 4.293400 4.569599 5.271530 2.149901 16 H 2.160778 3.515132 4.026238 4.432814 1.116137 17 H 2.189875 2.858645 2.829646 4.102922 1.115057 18 H 1.117205 2.147788 3.256167 2.359211 2.179566 19 N 1.522718 2.476838 3.035692 3.094309 2.452356 20 H 2.210052 2.865427 2.977345 3.734636 2.674146 21 H 2.184652 3.448672 4.100231 3.954648 2.768642 22 H 2.182768 2.646925 3.246368 2.838561 3.445977 6 7 8 9 10 6 C 0.000000 7 C 1.536977 0.000000 8 H 2.199624 1.114093 0.000000 9 H 2.200766 1.114326 1.795623 0.000000 10 H 2.207608 1.111621 1.785943 1.803738 0.000000 11 C 1.537282 2.530725 2.749524 3.506028 2.851530 12 H 2.199118 2.822037 2.580647 3.809174 3.273567 13 H 2.205187 2.775635 3.045405 3.833031 2.643138 14 H 2.201283 3.508325 3.797956 4.372953 3.855465 15 H 1.119457 2.136015 2.493155 2.472294 3.090163 16 H 2.147949 3.488516 4.321562 3.756172 3.920777 17 H 2.174898 2.748205 3.775726 2.551432 3.132287 18 H 2.873626 3.721479 4.549894 4.378113 3.435637 19 N 3.897319 4.666926 5.716234 4.846542 4.491235 20 H 4.187140 4.808244 5.904437 4.727825 4.728576 21 H 4.181931 5.235392 6.218082 5.482387 5.208866 22 H 4.785829 5.410085 6.449521 5.631992 5.034487 11 12 13 14 15 11 C 0.000000 12 H 1.114446 0.000000 13 H 1.113350 1.792583 0.000000 14 H 1.114009 1.794586 1.805454 0.000000 15 H 2.145285 2.439504 3.091834 2.548869 0.000000 16 H 2.839336 3.770450 3.408202 2.592876 2.353147 17 H 3.515140 4.352649 3.917405 3.800040 2.496731 18 H 2.748619 3.838679 2.372104 2.729096 3.810198 19 N 4.448659 5.550711 4.361296 4.349662 4.585238 20 H 5.053123 6.107394 5.093489 5.041742 4.730558 21 H 4.553113 5.643343 4.602375 4.179884 4.712575 22 H 5.179452 6.286656 4.881261 5.100507 5.579498 16 17 18 19 20 16 H 0.000000 17 H 1.781642 0.000000 18 H 2.508002 3.107466 0.000000 19 N 2.592776 2.703558 2.156299 0.000000 20 H 2.863142 2.447071 3.109288 1.113809 0.000000 21 H 2.434336 3.173269 2.436007 1.115453 1.806789 22 H 3.659540 3.705857 2.562881 1.114970 1.798644 21 22 21 H 0.000000 22 H 1.781778 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706991 0.641381 0.186706 2 6 0 1.189797 -0.799348 0.174144 3 8 0 1.366263 -1.409023 -0.849786 4 8 0 1.736544 -1.069706 1.338556 5 6 0 -0.521174 0.943715 -0.696771 6 6 0 -1.861192 0.281087 -0.307185 7 6 0 -1.921928 -1.218345 -0.639316 8 1 0 -2.915915 -1.647900 -0.377258 9 1 0 -1.758418 -1.397325 -1.726953 10 1 0 -1.162710 -1.799941 -0.072715 11 6 0 -2.247153 0.531711 1.159600 12 1 0 -3.301295 0.226732 1.353919 13 1 0 -1.603266 -0.049191 1.857819 14 1 0 -2.161498 1.611261 1.420850 15 1 0 -2.650674 0.767750 -0.934130 16 1 0 -0.692744 2.046289 -0.671164 17 1 0 -0.295521 0.692813 -1.759541 18 1 0 0.472616 0.920071 1.242901 19 7 0 1.825906 1.543757 -0.315703 20 1 0 2.007030 1.444044 -1.410154 21 1 0 1.603012 2.613971 -0.093899 22 1 0 2.783524 1.313747 0.207004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0696870 1.1481465 0.9975271 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0799420908 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.97D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7517667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 5.29D-15 for 1297 538. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 839. Iteration 1 A^-1*A deviation from orthogonality is 5.01D-13 for 1256 1243. Error on total polarization charges = 0.00647 SCF Done: E(RB3LYP) = -441.637310699 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08196 -19.05547 -14.47948 -10.25575 -10.24240 Alpha occ. eigenvalues -- -10.19607 -10.19477 -10.17806 -10.17308 -1.02128 Alpha occ. eigenvalues -- -0.97339 -0.90206 -0.80880 -0.73794 -0.67506 Alpha occ. eigenvalues -- -0.65406 -0.57326 -0.56774 -0.53016 -0.51758 Alpha occ. eigenvalues -- -0.47573 -0.44800 -0.43257 -0.42435 -0.40216 Alpha occ. eigenvalues -- -0.39954 -0.38350 -0.36812 -0.36093 -0.35372 Alpha occ. eigenvalues -- -0.32912 -0.32429 -0.31550 -0.22915 -0.22355 Alpha occ. eigenvalues -- -0.20160 Alpha virt. eigenvalues -- 0.00751 0.03787 0.05957 0.06827 0.09697 Alpha virt. eigenvalues -- 0.12294 0.13876 0.14569 0.15098 0.16861 Alpha virt. eigenvalues -- 0.17374 0.18417 0.18891 0.19137 0.21083 Alpha virt. eigenvalues -- 0.21998 0.23656 0.27213 0.27402 0.28838 Alpha virt. eigenvalues -- 0.36069 0.41017 0.49925 0.51295 0.52083 Alpha virt. eigenvalues -- 0.53796 0.55478 0.58816 0.59890 0.61379 Alpha virt. eigenvalues -- 0.63440 0.66111 0.68450 0.69205 0.69781 Alpha virt. eigenvalues -- 0.72065 0.73223 0.74785 0.76061 0.76933 Alpha virt. eigenvalues -- 0.78056 0.79399 0.81687 0.84297 0.85934 Alpha virt. eigenvalues -- 0.86197 0.87166 0.88870 0.90488 0.91246 Alpha virt. eigenvalues -- 0.92894 0.93731 0.95057 0.96000 0.97816 Alpha virt. eigenvalues -- 0.99065 0.99572 1.04433 1.07146 1.09078 Alpha virt. eigenvalues -- 1.11156 1.11714 1.14107 1.16413 1.28442 Alpha virt. eigenvalues -- 1.35098 1.41178 1.43399 1.46850 1.48180 Alpha virt. eigenvalues -- 1.52289 1.58144 1.63485 1.64678 1.71001 Alpha virt. eigenvalues -- 1.74175 1.74972 1.77563 1.79815 1.81365 Alpha virt. eigenvalues -- 1.84150 1.86058 1.88393 1.91710 1.92404 Alpha virt. eigenvalues -- 1.93102 1.97141 2.01232 2.01753 2.04445 Alpha virt. eigenvalues -- 2.06360 2.08449 2.08712 2.12255 2.12721 Alpha virt. eigenvalues -- 2.14366 2.17842 2.22976 2.25032 2.26476 Alpha virt. eigenvalues -- 2.27781 2.34790 2.38919 2.44244 2.47386 Alpha virt. eigenvalues -- 2.52816 2.55160 2.61922 2.69573 2.70226 Alpha virt. eigenvalues -- 2.72152 2.80139 2.87937 2.95938 3.03030 Alpha virt. eigenvalues -- 3.16049 3.71769 3.95029 4.13377 4.24917 Alpha virt. eigenvalues -- 4.27816 4.31611 4.40240 4.59865 4.63460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463858 0.236393 -0.122888 -0.129686 0.239918 -0.026309 2 C 0.236393 4.377609 0.494440 0.447048 -0.026118 -0.001160 3 O -0.122888 0.494440 8.278214 -0.096229 0.006643 -0.002612 4 O -0.129686 0.447048 -0.096229 8.447621 0.006456 0.000111 5 C 0.239918 -0.026118 0.006643 0.006456 5.207355 0.378146 6 C -0.026309 -0.001160 -0.002612 0.000111 0.378146 4.824903 7 C -0.008784 0.002337 0.000613 -0.000257 -0.046543 0.381392 8 H -0.000050 0.000027 0.000154 0.000000 0.005336 -0.030911 9 H -0.000064 0.000045 0.000523 0.000009 -0.004155 -0.028296 10 H 0.003079 0.006613 0.001391 -0.000189 -0.006328 -0.031310 11 C -0.005629 -0.001518 0.000032 -0.000350 -0.051303 0.373961 12 H 0.000170 0.000001 0.000000 0.000000 0.004838 -0.026834 13 H 0.001519 0.001333 -0.000029 0.001031 -0.007099 -0.032235 14 H -0.001036 0.000134 0.000000 -0.000004 -0.003277 -0.031980 15 H 0.004859 -0.000115 -0.000019 0.000000 -0.040857 0.383001 16 H -0.032161 0.003631 -0.000019 -0.000132 0.349567 -0.031225 17 H -0.034329 -0.005403 0.007722 0.000127 0.353188 -0.030591 18 H 0.346703 -0.023851 0.004120 0.010429 -0.043105 -0.004713 19 N 0.175812 -0.039181 0.001526 -0.004810 -0.045561 0.002590 20 H -0.018314 -0.000256 0.004557 0.000024 -0.004787 -0.000117 21 H -0.016113 0.002469 -0.000101 -0.000295 -0.002955 -0.000056 22 H -0.021965 0.001328 -0.000551 0.010578 0.006198 -0.000092 7 8 9 10 11 12 1 C -0.008784 -0.000050 -0.000064 0.003079 -0.005629 0.000170 2 C 0.002337 0.000027 0.000045 0.006613 -0.001518 0.000001 3 O 0.000613 0.000154 0.000523 0.001391 0.000032 0.000000 4 O -0.000257 0.000000 0.000009 -0.000189 -0.000350 0.000000 5 C -0.046543 0.005336 -0.004155 -0.006328 -0.051303 0.004838 6 C 0.381392 -0.030911 -0.028296 -0.031310 0.373961 -0.026834 7 C 5.122598 0.361592 0.368132 0.367318 -0.056442 -0.002833 8 H 0.361592 0.593109 -0.030558 -0.030575 -0.003880 0.003669 9 H 0.368132 -0.030558 0.578660 -0.028825 0.005063 -0.000051 10 H 0.367318 -0.030575 -0.028825 0.563015 -0.004844 -0.000272 11 C -0.056442 -0.003880 0.005063 -0.004844 5.138048 0.368278 12 H -0.002833 0.003669 -0.000051 -0.000272 0.368278 0.570007 13 H -0.005539 -0.000437 -0.000008 0.004916 0.366602 -0.030019 14 H 0.005086 -0.000010 -0.000175 -0.000058 0.367310 -0.028830 15 H -0.047111 -0.003983 -0.003841 0.005383 -0.045456 -0.005211 16 H 0.005506 -0.000154 -0.000026 -0.000040 -0.003859 -0.000077 17 H -0.004942 0.000048 0.004304 -0.000317 0.005121 -0.000129 18 H 0.000046 -0.000004 0.000001 -0.000089 0.005185 -0.000117 19 N -0.000011 0.000001 -0.000004 -0.000004 0.000011 -0.000001 20 H 0.000005 0.000000 0.000001 -0.000005 0.000013 0.000000 21 H 0.000004 0.000000 0.000000 -0.000001 0.000010 0.000000 22 H 0.000005 0.000000 0.000000 0.000003 0.000004 0.000000 13 14 15 16 17 18 1 C 0.001519 -0.001036 0.004859 -0.032161 -0.034329 0.346703 2 C 0.001333 0.000134 -0.000115 0.003631 -0.005403 -0.023851 3 O -0.000029 0.000000 -0.000019 -0.000019 0.007722 0.004120 4 O 0.001031 -0.000004 0.000000 -0.000132 0.000127 0.010429 5 C -0.007099 -0.003277 -0.040857 0.349567 0.353188 -0.043105 6 C -0.032235 -0.031980 0.383001 -0.031225 -0.030591 -0.004713 7 C -0.005539 0.005086 -0.047111 0.005506 -0.004942 0.000046 8 H -0.000437 -0.000010 -0.003983 -0.000154 0.000048 -0.000004 9 H -0.000008 -0.000175 -0.003841 -0.000026 0.004304 0.000001 10 H 0.004916 -0.000058 0.005383 -0.000040 -0.000317 -0.000089 11 C 0.366602 0.367310 -0.045456 -0.003859 0.005121 0.005185 12 H -0.030019 -0.028830 -0.005211 -0.000077 -0.000129 -0.000117 13 H 0.576547 -0.030857 0.005401 -0.000238 -0.000119 0.002203 14 H -0.030857 0.577210 -0.002490 0.004023 -0.000018 0.000794 15 H 0.005401 -0.002490 0.624967 -0.006538 -0.002644 0.000040 16 H -0.000238 0.004023 -0.006538 0.609227 -0.034794 -0.004406 17 H -0.000119 -0.000018 -0.002644 -0.034794 0.588146 0.004920 18 H 0.002203 0.000794 0.000040 -0.004406 0.004920 0.541265 19 N 0.000026 -0.000041 -0.000091 -0.004294 -0.004141 -0.028445 20 H -0.000002 0.000000 -0.000007 -0.000153 0.006837 0.003454 21 H -0.000003 0.000014 -0.000004 0.004886 -0.000235 -0.003890 22 H 0.000000 0.000001 0.000002 -0.000131 -0.000117 -0.001129 19 20 21 22 1 C 0.175812 -0.018314 -0.016113 -0.021965 2 C -0.039181 -0.000256 0.002469 0.001328 3 O 0.001526 0.004557 -0.000101 -0.000551 4 O -0.004810 0.000024 -0.000295 0.010578 5 C -0.045561 -0.004787 -0.002955 0.006198 6 C 0.002590 -0.000117 -0.000056 -0.000092 7 C -0.000011 0.000005 0.000004 0.000005 8 H 0.000001 0.000000 0.000000 0.000000 9 H -0.000004 0.000001 0.000000 0.000000 10 H -0.000004 -0.000005 -0.000001 0.000003 11 C 0.000011 0.000013 0.000010 0.000004 12 H -0.000001 0.000000 0.000000 0.000000 13 H 0.000026 -0.000002 -0.000003 0.000000 14 H -0.000041 0.000000 0.000014 0.000001 15 H -0.000091 -0.000007 -0.000004 0.000002 16 H -0.004294 -0.000153 0.004886 -0.000131 17 H -0.004141 0.006837 -0.000235 -0.000117 18 H -0.028445 0.003454 -0.003890 -0.001129 19 N 6.842711 0.279589 0.285380 0.272077 20 H 0.279589 0.323107 -0.012213 -0.013042 21 H 0.285380 -0.012213 0.322865 -0.013932 22 H 0.272077 -0.013042 -0.013932 0.333321 Mulliken charges: 1 1 C -0.054982 2 C 0.524193 3 O -0.577486 4 O -0.691481 5 C -0.275557 6 C -0.065665 7 C -0.442174 8 H 0.136624 9 H 0.139264 10 H 0.151140 11 C -0.456359 12 H 0.147409 13 H 0.147007 14 H 0.144206 15 H 0.134714 16 H 0.141406 17 H 0.147368 18 H 0.190591 19 N -0.733140 20 H 0.431309 21 H 0.434170 22 H 0.427441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135609 2 C 0.524193 3 O -0.577486 4 O -0.691481 5 C 0.013217 6 C 0.069049 7 C -0.015146 11 C -0.017737 19 N 0.559781 Electronic spatial extent (au): = 1360.9153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0578 Y= 12.6049 Z= -2.9759 Tot= 12.9515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8131 YY= -51.1845 ZZ= -60.8635 XY= 22.0875 XZ= -6.4759 YZ= -1.1497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1406 YY= 2.7692 ZZ= -6.9098 XY= 22.0875 XZ= -6.4759 YZ= -1.1497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.8848 YYY= 46.7080 ZZZ= -13.7421 XYY= 15.9692 XXY= 43.9051 XXZ= -13.8790 XZZ= -1.0848 YZZ= 14.9862 YYZ= -2.7395 XYZ= -0.1169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.0973 YYYY= -398.8344 ZZZZ= -304.2486 XXXY= 95.8446 XXXZ= -26.2295 YYYX= 73.1929 YYYZ= -8.8702 ZZZX= -19.2684 ZZZY= -2.5543 XXYY= -218.4613 XXZZ= -225.6277 YYZZ= -132.7323 XXYZ= -1.7651 YYXZ= -9.0710 ZZXY= 26.7564 N-N= 4.890799420908D+02 E-N=-2.008196970544D+03 KE= 4.370199856299D+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 0.003962537 -0.032816716 -0.028128137 2 6 -0.099574656 0.066811637 0.003929880 3 8 0.061985622 -0.017689662 0.025061969 4 8 0.029284176 -0.025143835 -0.008014407 5 6 0.011162746 0.004220356 -0.015082902 6 6 0.002853292 -0.011226718 -0.001822533 7 6 0.002081469 -0.005101062 0.011781213 8 1 0.002319321 0.009997051 -0.003025776 9 1 -0.011510989 -0.000115891 -0.001385091 10 1 0.006944028 -0.004946928 -0.007395399 11 6 -0.010003723 -0.002315306 -0.004176709 12 1 0.002415113 0.011264186 0.001247223 13 1 0.006007478 -0.003113107 -0.007226400 14 1 0.001521287 -0.003579274 0.009644062 15 1 -0.005916722 0.009277801 0.005996318 16 1 0.000867363 -0.000946401 0.009012849 17 1 -0.010457678 -0.000019482 -0.000393017 18 1 0.016673970 0.011147379 0.003280618 19 7 0.002086863 0.048761280 -0.016403726 20 1 -0.054252201 -0.009255743 -0.006808744 21 1 0.014406090 -0.004940788 0.053888845 22 1 0.027144613 -0.040268777 -0.023980138 ------------------------------------------------------------------- Cartesian Forces: Max 0.099574656 RMS 0.023577691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065793969 RMS 0.012968768 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00273 0.00277 Eigenvalues --- 0.00508 0.01102 0.02968 0.03023 0.03982 Eigenvalues --- 0.04649 0.04708 0.04847 0.05000 0.05152 Eigenvalues --- 0.05325 0.05353 0.05446 0.05457 0.05476 Eigenvalues --- 0.05505 0.09091 0.12760 0.15685 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17282 0.17724 Eigenvalues --- 0.18394 0.21996 0.25000 0.25000 0.28095 Eigenvalues --- 0.28270 0.28761 0.28788 0.30106 0.30412 Eigenvalues --- 0.31619 0.31849 0.31959 0.32029 0.32070 Eigenvalues --- 0.32079 0.32134 0.32146 0.32171 0.32179 Eigenvalues --- 0.32200 0.32248 0.32429 0.63325 1.02502 RFO step: Lambda=-5.22143441D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.04276005 RMS(Int)= 0.00442754 Iteration 2 RMS(Cart)= 0.00428800 RMS(Int)= 0.00241020 Iteration 3 RMS(Cart)= 0.00002750 RMS(Int)= 0.00241009 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00241009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87149 0.02096 0.00000 0.05316 0.05316 2.92464 R2 2.91553 -0.00208 0.00000 -0.00561 -0.00561 2.90991 R3 2.11121 -0.01828 0.00000 -0.04458 -0.04458 2.06663 R4 2.87752 -0.01057 0.00000 -0.02704 -0.02704 2.85048 R5 2.27653 0.06579 0.00000 0.05521 0.05521 2.33174 R6 2.48402 -0.03651 0.00000 -0.04815 -0.04815 2.43588 R7 2.91931 0.00109 0.00000 0.00295 0.00295 2.92226 R8 2.10919 -0.00906 0.00000 -0.02202 -0.02202 2.08718 R9 2.10715 -0.01003 0.00000 -0.02430 -0.02430 2.08285 R10 2.90447 0.00003 0.00000 0.00009 0.00009 2.90455 R11 2.90504 -0.00032 0.00000 -0.00086 -0.00086 2.90418 R12 2.11547 -0.01200 0.00000 -0.02944 -0.02944 2.08603 R13 2.10533 -0.01048 0.00000 -0.02534 -0.02534 2.07999 R14 2.10577 -0.01147 0.00000 -0.02774 -0.02774 2.07803 R15 2.10066 -0.01122 0.00000 -0.02693 -0.02693 2.07373 R16 2.10600 -0.01153 0.00000 -0.02790 -0.02790 2.07810 R17 2.10393 -0.00986 0.00000 -0.02379 -0.02379 2.08013 R18 2.10517 -0.01036 0.00000 -0.02505 -0.02505 2.08012 R19 2.10479 -0.05545 0.00000 -0.13395 -0.13395 1.97085 R20 2.10790 -0.05585 0.00000 -0.13552 -0.13552 1.97238 R21 2.10699 -0.05415 0.00000 -0.13121 -0.13121 1.97578 A1 2.01972 0.00536 0.00000 0.03012 0.03011 2.04983 A2 1.88703 0.00352 0.00000 0.01930 0.01740 1.90443 A3 1.90252 -0.01156 0.00000 -0.05334 -0.05363 1.84889 A4 1.90232 -0.00121 0.00000 0.01264 0.01231 1.91463 A5 1.85447 0.00652 0.00000 0.02106 0.02169 1.87616 A6 1.89468 -0.00325 0.00000 -0.03475 -0.03493 1.85975 A7 2.13342 -0.01938 0.00000 -0.03255 -0.04713 2.08630 A8 1.89636 0.01737 0.00000 0.07779 0.06321 1.95957 A9 2.19925 0.00826 0.00000 0.05216 0.03758 2.23683 A10 2.05109 -0.00295 0.00000 -0.01075 -0.01075 2.04034 A11 1.87843 0.00121 0.00000 0.00419 0.00421 1.88265 A12 1.91834 -0.00125 0.00000 -0.00987 -0.00984 1.90850 A13 1.85938 0.00057 0.00000 0.00279 0.00278 1.86216 A14 1.89588 0.00272 0.00000 0.01170 0.01162 1.90750 A15 1.84965 -0.00002 0.00000 0.00362 0.00359 1.85323 A16 1.98039 0.00304 0.00000 0.01304 0.01307 1.99346 A17 1.96977 -0.00153 0.00000 -0.00611 -0.00615 1.96362 A18 1.85879 -0.00223 0.00000 -0.01730 -0.01731 1.84149 A19 1.93404 -0.00089 0.00000 -0.00025 -0.00024 1.93380 A20 1.84962 0.00013 0.00000 0.00384 0.00388 1.85350 A21 1.86129 0.00145 0.00000 0.00628 0.00620 1.86749 A22 1.93968 -0.00301 0.00000 -0.01236 -0.01235 1.92733 A23 1.94101 0.00076 0.00000 0.00258 0.00258 1.94359 A24 1.95334 0.00134 0.00000 0.00591 0.00591 1.95926 A25 1.87399 0.00108 0.00000 0.00424 0.00424 1.87823 A26 1.86266 0.00126 0.00000 0.00657 0.00659 1.86925 A27 1.88941 -0.00139 0.00000 -0.00676 -0.00677 1.88264 A28 1.93824 -0.00147 0.00000 -0.00603 -0.00603 1.93222 A29 1.94777 0.00039 0.00000 0.00110 0.00110 1.94887 A30 1.94168 0.00131 0.00000 0.00592 0.00592 1.94760 A31 1.87015 0.00037 0.00000 0.00090 0.00089 1.87105 A32 1.87238 0.00042 0.00000 0.00292 0.00292 1.87531 A33 1.89029 -0.00105 0.00000 -0.00491 -0.00491 1.88537 A34 1.97213 -0.00307 0.00000 -0.01633 -0.01634 1.95579 A35 1.93492 0.00464 0.00000 0.02237 0.02237 1.95729 A36 1.93284 -0.00090 0.00000 -0.00327 -0.00339 1.92944 A37 1.88997 -0.00134 0.00000 -0.00689 -0.00679 1.88318 A38 1.87814 0.00067 0.00000 -0.00200 -0.00213 1.87601 A39 1.85077 0.00007 0.00000 0.00682 0.00671 1.85748 D1 0.85088 -0.01097 0.00000 -0.16465 -0.16526 0.68562 D2 -2.61946 0.00987 0.00000 0.13312 0.13281 -2.48665 D3 2.98945 -0.00607 0.00000 -0.11209 -0.11180 2.87765 D4 -0.48089 0.01476 0.00000 0.18568 0.18628 -0.29462 D5 -1.23719 -0.01435 0.00000 -0.17213 -0.17227 -1.40945 D6 1.57566 0.00648 0.00000 0.12564 0.12581 1.70147 D7 1.14568 0.00562 0.00000 0.04230 0.04226 1.18795 D8 -3.04051 0.00534 0.00000 0.04206 0.04200 -2.99852 D9 -1.03376 0.00534 0.00000 0.04351 0.04341 -0.99036 D10 -0.98477 -0.00186 0.00000 -0.01434 -0.01427 -0.99904 D11 1.11222 -0.00214 0.00000 -0.01459 -0.01454 1.09768 D12 3.11897 -0.00214 0.00000 -0.01314 -0.01313 3.10584 D13 -3.02338 -0.00093 0.00000 0.00877 0.00882 -3.01456 D14 -0.92640 -0.00121 0.00000 0.00852 0.00855 -0.91785 D15 1.08035 -0.00121 0.00000 0.00997 0.00996 1.09032 D16 1.25308 0.00159 0.00000 0.00194 0.00145 1.25452 D17 -2.90481 0.00108 0.00000 -0.00218 -0.00279 -2.90760 D18 -0.85539 0.00350 0.00000 0.01820 0.01764 -0.83775 D19 -0.93467 -0.00208 0.00000 -0.01587 -0.01586 -0.95053 D20 1.19063 -0.00259 0.00000 -0.01999 -0.02010 1.17053 D21 -3.04314 -0.00017 0.00000 0.00039 0.00033 -3.04281 D22 -2.97839 -0.00249 0.00000 -0.02435 -0.02369 -3.00208 D23 -0.85310 -0.00299 0.00000 -0.02847 -0.02792 -0.88102 D24 1.19632 -0.00057 0.00000 -0.00809 -0.00749 1.18883 D25 -1.29698 0.00058 0.00000 0.00051 0.00050 -1.29648 D26 0.92157 0.00062 0.00000 0.00607 0.00605 0.92762 D27 2.95810 0.00017 0.00000 -0.00037 -0.00028 2.95782 D28 2.87925 0.00048 0.00000 -0.00010 -0.00011 2.87914 D29 -1.18538 0.00053 0.00000 0.00546 0.00544 -1.17994 D30 0.85115 0.00007 0.00000 -0.00097 -0.00089 0.85025 D31 0.89361 -0.00107 0.00000 -0.01121 -0.01127 0.88233 D32 3.11216 -0.00102 0.00000 -0.00565 -0.00572 3.10643 D33 -1.13450 -0.00147 0.00000 -0.01208 -0.01206 -1.14656 D34 -3.10533 0.00071 0.00000 0.01116 0.01115 -3.09418 D35 -1.01853 0.00058 0.00000 0.01000 0.00999 -1.00854 D36 1.09719 0.00026 0.00000 0.00726 0.00726 1.10445 D37 0.94075 0.00106 0.00000 0.00896 0.00894 0.94968 D38 3.02754 0.00092 0.00000 0.00780 0.00778 3.03532 D39 -1.13992 0.00060 0.00000 0.00506 0.00505 -1.13487 D40 -1.07183 -0.00029 0.00000 -0.00046 -0.00044 -1.07227 D41 1.01497 -0.00042 0.00000 -0.00162 -0.00160 1.01337 D42 3.13069 -0.00074 0.00000 -0.00436 -0.00433 3.12636 D43 2.93855 -0.00123 0.00000 -0.00682 -0.00684 2.93172 D44 -1.25915 -0.00149 0.00000 -0.00901 -0.00902 -1.26817 D45 0.85430 -0.00165 0.00000 -0.01041 -0.01042 0.84388 D46 -1.10177 0.00090 0.00000 0.00570 0.00568 -1.09609 D47 0.98371 0.00064 0.00000 0.00351 0.00350 0.98721 D48 3.09716 0.00048 0.00000 0.00212 0.00210 3.09926 D49 0.90351 0.00142 0.00000 0.01362 0.01365 0.91716 D50 2.98899 0.00116 0.00000 0.01143 0.01146 3.00045 D51 -1.18075 0.00099 0.00000 0.01004 0.01007 -1.17068 Item Value Threshold Converged? Maximum Force 0.065794 0.000450 NO RMS Force 0.012969 0.000300 NO Maximum Displacement 0.186890 0.001800 NO RMS Displacement 0.041844 0.001200 NO Predicted change in Energy=-3.221883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010887 -0.000115 -0.023237 2 6 0 0.015018 0.084830 1.522080 3 8 0 1.078958 -0.036600 2.135109 4 8 0 -1.158175 0.319727 2.001652 5 6 0 0.930818 -1.046472 -0.679007 6 6 0 0.565922 -2.533362 -0.461436 7 6 0 0.881551 -3.060357 0.947498 8 1 0 0.643369 -4.132587 1.018894 9 1 0 1.947022 -2.939219 1.191041 10 1 0 0.298497 -2.547956 1.723201 11 6 0 -0.888726 -2.844680 -0.847324 12 1 0 -1.056556 -3.930750 -0.887099 13 1 0 -1.600358 -2.431856 -0.116005 14 1 0 -1.141666 -2.435170 -1.837263 15 1 0 1.211963 -3.100250 -1.154125 16 1 0 0.917944 -0.872941 -1.769700 17 1 0 1.969612 -0.874973 -0.352918 18 1 0 -1.016050 -0.142269 -0.371360 19 7 0 0.446909 1.358028 -0.513781 20 1 0 1.461703 1.528557 -0.344035 21 1 0 0.266687 1.484341 -1.534054 22 1 0 -0.084841 2.113277 -0.023897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547655 0.000000 3 O 2.408436 1.233903 0.000000 4 O 2.359911 1.289010 2.269260 0.000000 5 C 1.539860 2.638810 2.993499 3.662830 0.000000 6 C 2.630099 3.330580 3.638554 4.144808 1.546392 7 C 3.326479 3.312586 3.254612 4.086159 2.589147 8 H 4.308525 4.293556 4.267644 4.902497 3.534063 9 H 3.723093 3.603762 3.173326 4.573846 2.848200 10 H 3.102299 2.655631 2.661897 3.228473 2.902566 11 C 3.095153 3.874643 4.544447 4.266467 2.563713 12 H 4.163602 4.803884 5.372017 5.140211 3.508849 13 H 2.918575 3.409762 4.240696 3.500173 2.939918 14 H 3.247855 4.355859 5.144322 4.725146 2.750496 15 H 3.511741 4.328913 4.496966 5.222330 2.126684 16 H 2.152838 3.545196 3.996614 4.467194 1.104486 17 H 2.170408 2.873548 2.772439 4.093209 1.102198 18 H 1.093616 2.167900 3.268426 2.421740 2.168530 19 N 1.508410 2.439732 3.059590 3.159393 2.458268 20 H 2.131811 2.767603 2.956749 3.718504 2.650437 21 H 2.133451 3.370745 4.054109 3.985947 2.752669 22 H 2.115559 2.552374 3.261549 2.910621 3.383008 6 7 8 9 10 6 C 0.000000 7 C 1.537024 0.000000 8 H 2.180572 1.100684 0.000000 9 H 2.191538 1.099644 1.775746 0.000000 10 H 2.200993 1.097370 1.768061 1.775927 0.000000 11 C 1.536825 2.530175 2.736565 3.493614 2.846953 12 H 2.183190 2.807061 2.561892 3.784611 3.249916 13 H 2.195995 2.772350 3.035587 3.814406 2.646093 14 H 2.195085 3.498451 3.771632 4.354847 3.842356 15 H 1.103879 2.127812 2.472050 2.462935 3.068950 16 H 2.143005 3.488450 4.298481 3.754264 3.922977 17 H 2.175403 2.766020 3.775293 2.577874 3.146708 18 H 2.868462 3.722299 4.539726 4.363923 3.450007 19 N 3.893561 4.674010 5.703905 4.860358 4.503646 20 H 4.161177 4.802371 5.880118 4.749001 4.716405 21 H 4.169171 5.214445 6.181368 5.460545 5.183642 22 H 4.712344 5.352010 6.374050 5.579629 4.992634 11 12 13 14 15 11 C 0.000000 12 H 1.099681 0.000000 13 H 1.100758 1.771155 0.000000 14 H 1.100753 1.773927 1.781331 0.000000 15 H 2.138303 2.430475 3.071415 2.539405 0.000000 16 H 2.828885 3.745375 3.392163 2.585946 2.329439 17 H 3.506321 4.333684 3.901885 3.783854 2.483510 18 H 2.746958 3.823639 2.376727 2.724343 3.785025 19 N 4.422434 5.510984 4.325824 4.320130 4.568543 20 H 4.990292 6.036603 5.011296 4.971759 4.705791 21 H 4.532879 5.611838 4.564353 4.175878 4.696420 22 H 5.089754 6.182201 4.792026 5.009345 5.489989 16 17 18 19 20 16 H 0.000000 17 H 1.764450 0.000000 18 H 2.495910 3.074309 0.000000 19 N 2.603157 2.707544 2.100339 0.000000 20 H 2.845239 2.456625 2.988589 1.042929 0.000000 21 H 2.456917 3.140286 2.375527 1.043739 1.687058 22 H 3.601514 3.641246 2.464826 1.045536 1.684098 21 22 21 H 0.000000 22 H 1.673232 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702662 0.666035 0.186134 2 6 0 1.273842 -0.772306 0.173343 3 8 0 1.330318 -1.394926 -0.890458 4 8 0 1.674276 -1.149400 1.339105 5 6 0 -0.517484 0.953153 -0.708280 6 6 0 -1.850026 0.275577 -0.312612 7 6 0 -1.909029 -1.228597 -0.623125 8 1 0 -2.897647 -1.636205 -0.362368 9 1 0 -1.739970 -1.423828 -1.692013 10 1 0 -1.164289 -1.799891 -0.054612 11 6 0 -2.236130 0.546395 1.150061 12 1 0 -3.274701 0.239625 1.341270 13 1 0 -1.597094 -0.014103 1.849449 14 1 0 -2.156804 1.615794 1.398559 15 1 0 -2.621423 0.750687 -0.943299 16 1 0 -0.699068 2.042520 -0.694293 17 1 0 -0.273893 0.695713 -1.751940 18 1 0 0.479634 0.953657 1.217409 19 7 0 1.824922 1.561378 -0.276679 20 1 0 2.018466 1.451941 -1.295632 21 1 0 1.624571 2.569410 -0.094685 22 1 0 2.707999 1.338097 0.236611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0415183 1.1617950 1.0008910 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.0698051597 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.73D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004369 0.001622 0.001625 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7527168. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 5.24D-15 for 1468 750. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 647. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-13 for 1347 1332. Error on total polarization charges = 0.00619 SCF Done: E(RB3LYP) = -441.666569248 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0098 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 0.006125010 -0.015322957 -0.008329070 2 6 -0.053625484 0.006661159 0.016352612 3 8 0.022646272 -0.000317267 0.002717488 4 8 0.026819131 -0.004491119 -0.011237668 5 6 0.004192057 0.002721218 -0.003856678 6 6 -0.000266764 -0.004410597 0.001213110 7 6 0.000160237 -0.001738281 0.003827205 8 1 0.000810591 0.002001637 -0.001711653 9 1 -0.002707193 0.000611160 -0.000295041 10 1 0.001632658 -0.000488661 -0.001944166 11 6 -0.003132674 -0.000260392 -0.001654784 12 1 0.000751551 0.002336461 0.000621168 13 1 0.001546133 -0.000355012 -0.001596612 14 1 0.000324892 -0.000669680 0.002167880 15 1 -0.001445057 0.003159792 0.000758063 16 1 -0.000290573 0.000524080 0.002687528 17 1 -0.003369373 -0.000114391 0.001489700 18 1 0.001994366 0.005107259 0.001352617 19 7 -0.001403883 0.020155405 -0.008618243 20 1 -0.012933257 -0.003020295 -0.000629281 21 1 0.004840879 -0.001536671 0.012931794 22 1 0.007330484 -0.010552848 -0.006245967 ------------------------------------------------------------------- Cartesian Forces: Max 0.053625484 RMS 0.009666631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029398987 RMS 0.004638936 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.93D-02 DEPred=-3.22D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 5.0454D-01 1.4517D+00 Trust test= 9.08D-01 RLast= 4.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00273 0.00277 Eigenvalues --- 0.00507 0.00898 0.02987 0.03029 0.03877 Eigenvalues --- 0.04661 0.04691 0.04750 0.04978 0.05205 Eigenvalues --- 0.05298 0.05330 0.05438 0.05473 0.05497 Eigenvalues --- 0.05917 0.08973 0.12683 0.15676 0.15886 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.17300 0.17838 Eigenvalues --- 0.18416 0.21209 0.22143 0.25045 0.27713 Eigenvalues --- 0.28098 0.28684 0.28772 0.28796 0.30413 Eigenvalues --- 0.31284 0.31627 0.31912 0.31965 0.32059 Eigenvalues --- 0.32071 0.32138 0.32149 0.32172 0.32180 Eigenvalues --- 0.32199 0.32250 0.32430 0.61393 0.98360 RFO step: Lambda=-1.41958472D-02 EMin= 2.29752041D-03 Quartic linear search produced a step of 0.24711. Iteration 1 RMS(Cart)= 0.08992914 RMS(Int)= 0.01688352 Iteration 2 RMS(Cart)= 0.02060722 RMS(Int)= 0.00645270 Iteration 3 RMS(Cart)= 0.00091607 RMS(Int)= 0.00639528 Iteration 4 RMS(Cart)= 0.00002700 RMS(Int)= 0.00639525 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00639525 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00639525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92464 0.00790 0.01314 0.05095 0.06409 2.98873 R2 2.90991 -0.00401 -0.00139 -0.01945 -0.02084 2.88907 R3 2.06663 -0.00296 -0.01102 -0.02746 -0.03847 2.02816 R4 2.85048 0.00474 -0.00668 0.00997 0.00329 2.85377 R5 2.33174 0.02090 0.01364 0.04896 0.06260 2.39434 R6 2.43588 -0.02940 -0.01190 -0.07804 -0.08994 2.34594 R7 2.92226 0.00056 0.00073 0.00346 0.00419 2.92645 R8 2.08718 -0.00257 -0.00544 -0.01785 -0.02329 2.06388 R9 2.08285 -0.00275 -0.00600 -0.01934 -0.02535 2.05751 R10 2.90455 -0.00024 0.00002 -0.00102 -0.00100 2.90356 R11 2.90418 0.00035 -0.00021 0.00119 0.00098 2.90516 R12 2.08603 -0.00294 -0.00727 -0.02204 -0.02932 2.05671 R13 2.07999 -0.00224 -0.00626 -0.01773 -0.02399 2.05600 R14 2.07803 -0.00261 -0.00686 -0.02002 -0.02688 2.05115 R15 2.07373 -0.00247 -0.00665 -0.01911 -0.02576 2.04797 R16 2.07810 -0.00244 -0.00689 -0.01941 -0.02630 2.05179 R17 2.08013 -0.00220 -0.00588 -0.01701 -0.02289 2.05724 R18 2.08012 -0.00228 -0.00619 -0.01776 -0.02395 2.05617 R19 1.97085 -0.01319 -0.03310 -0.09884 -0.13194 1.83891 R20 1.97238 -0.01366 -0.03349 -0.10139 -0.13488 1.83750 R21 1.97578 -0.01427 -0.03242 -0.10219 -0.13461 1.84117 A1 2.04983 -0.00092 0.00744 0.00280 0.01023 2.06006 A2 1.90443 0.00113 0.00430 0.01459 0.01668 1.92111 A3 1.84889 -0.00147 -0.01325 -0.02973 -0.04321 1.80568 A4 1.91463 0.00120 0.00304 0.02250 0.02544 1.94007 A5 1.87616 0.00208 0.00536 0.01869 0.02446 1.90062 A6 1.85975 -0.00232 -0.00863 -0.03548 -0.04431 1.81545 A7 2.08630 -0.01328 -0.01165 -0.09249 -0.13983 1.94647 A8 1.95957 0.00625 0.01562 0.04052 0.02062 1.98020 A9 2.23683 0.00694 0.00929 0.03589 0.00358 2.24041 A10 2.04034 -0.00210 -0.00266 -0.01793 -0.02064 2.01971 A11 1.88265 0.00028 0.00104 -0.00041 0.00069 1.88334 A12 1.90850 -0.00050 -0.00243 -0.01210 -0.01446 1.89405 A13 1.86216 0.00073 0.00069 0.00636 0.00693 1.86909 A14 1.90750 0.00145 0.00287 0.01371 0.01629 1.92379 A15 1.85323 0.00035 0.00089 0.01372 0.01445 1.86769 A16 1.99346 0.00084 0.00323 0.00912 0.01240 2.00586 A17 1.96362 -0.00059 -0.00152 -0.00759 -0.00916 1.95446 A18 1.84149 -0.00098 -0.00428 -0.01834 -0.02263 1.81885 A19 1.93380 -0.00014 -0.00006 0.00060 0.00055 1.93435 A20 1.85350 0.00038 0.00096 0.00961 0.01062 1.86412 A21 1.86749 0.00049 0.00153 0.00669 0.00802 1.87551 A22 1.92733 -0.00173 -0.00305 -0.01512 -0.01817 1.90916 A23 1.94359 0.00012 0.00064 0.00036 0.00099 1.94457 A24 1.95926 -0.00020 0.00146 0.00023 0.00170 1.96096 A25 1.87823 0.00082 0.00105 0.00717 0.00820 1.88643 A26 1.86925 0.00135 0.00163 0.01416 0.01582 1.88506 A27 1.88264 -0.00024 -0.00167 -0.00578 -0.00746 1.87518 A28 1.93222 -0.00067 -0.00149 -0.00623 -0.00772 1.92450 A29 1.94887 -0.00029 0.00027 -0.00259 -0.00233 1.94654 A30 1.94760 0.00037 0.00146 0.00468 0.00616 1.95376 A31 1.87105 0.00041 0.00022 0.00270 0.00291 1.87395 A32 1.87531 0.00039 0.00072 0.00522 0.00595 1.88126 A33 1.88537 -0.00017 -0.00121 -0.00351 -0.00472 1.88065 A34 1.95579 -0.00252 -0.00404 -0.02754 -0.03159 1.92420 A35 1.95729 0.00211 0.00553 0.02472 0.03021 1.98751 A36 1.92944 -0.00026 -0.00084 -0.00153 -0.00274 1.92670 A37 1.88318 -0.00013 -0.00168 -0.00535 -0.00675 1.87643 A38 1.87601 0.00059 -0.00053 -0.00155 -0.00243 1.87359 A39 1.85748 0.00029 0.00166 0.01217 0.01348 1.87096 D1 0.68562 0.00166 -0.04084 0.28368 0.23592 0.92154 D2 -2.48665 -0.00105 0.03282 -0.22711 -0.18795 -2.67459 D3 2.87765 0.00359 -0.02763 0.32991 0.29611 -3.10942 D4 -0.29462 0.00088 0.04603 -0.18087 -0.12776 -0.42238 D5 -1.40945 0.00068 -0.04257 0.28053 0.23117 -1.17828 D6 1.70147 -0.00203 0.03109 -0.23025 -0.19270 1.50876 D7 1.18795 0.00169 0.01044 0.06044 0.07096 1.25891 D8 -2.99852 0.00146 0.01038 0.05646 0.06687 -2.93165 D9 -0.99036 0.00177 0.01073 0.06614 0.07675 -0.91361 D10 -0.99904 -0.00021 -0.00353 0.01795 0.01460 -0.98444 D11 1.09768 -0.00044 -0.00359 0.01397 0.01051 1.10819 D12 3.10584 -0.00013 -0.00324 0.02364 0.02039 3.12623 D13 -3.01456 0.00078 0.00218 0.03799 0.04015 -2.97441 D14 -0.91785 0.00055 0.00211 0.03400 0.03606 -0.88179 D15 1.09032 0.00086 0.00246 0.04368 0.04594 1.13626 D16 1.25452 -0.00092 0.00036 -0.03739 -0.03755 1.21698 D17 -2.90760 -0.00138 -0.00069 -0.04642 -0.04796 -2.95556 D18 -0.83775 0.00019 0.00436 -0.01607 -0.01240 -0.85015 D19 -0.95053 -0.00015 -0.00392 -0.03383 -0.03769 -0.98822 D20 1.17053 -0.00061 -0.00497 -0.04286 -0.04810 1.12243 D21 -3.04281 0.00096 0.00008 -0.01251 -0.01254 -3.05534 D22 -3.00208 -0.00140 -0.00585 -0.05118 -0.05607 -3.05815 D23 -0.88102 -0.00186 -0.00690 -0.06022 -0.06648 -0.94750 D24 1.18883 -0.00029 -0.00185 -0.02987 -0.03093 1.15791 D25 -1.29648 0.00029 0.00012 0.00716 0.00730 -1.28917 D26 0.92762 0.00031 0.00150 0.00920 0.01067 0.93829 D27 2.95782 0.00001 -0.00007 0.00231 0.00241 2.96023 D28 2.87914 0.00073 -0.00003 0.01448 0.01450 2.89364 D29 -1.17994 0.00075 0.00134 0.01652 0.01786 -1.16208 D30 0.85025 0.00045 -0.00022 0.00963 0.00961 0.85986 D31 0.88233 -0.00077 -0.00279 -0.01153 -0.01448 0.86785 D32 3.10643 -0.00075 -0.00141 -0.00949 -0.01112 3.09531 D33 -1.14656 -0.00105 -0.00298 -0.01638 -0.01937 -1.16593 D34 -3.09418 0.00048 0.00276 0.01830 0.02103 -3.07314 D35 -1.00854 0.00044 0.00247 0.01755 0.02001 -0.98853 D36 1.10445 0.00008 0.00179 0.01052 0.01230 1.11675 D37 0.94968 0.00070 0.00221 0.02060 0.02277 0.97246 D38 3.03532 0.00066 0.00192 0.01985 0.02175 3.05708 D39 -1.13487 0.00030 0.00125 0.01281 0.01404 -1.12083 D40 -1.07227 -0.00002 -0.00011 0.00697 0.00689 -1.06538 D41 1.01337 -0.00006 -0.00039 0.00622 0.00587 1.01924 D42 3.12636 -0.00042 -0.00107 -0.00082 -0.00184 3.12452 D43 2.93172 -0.00031 -0.00169 0.00063 -0.00110 2.93062 D44 -1.26817 -0.00044 -0.00223 -0.00182 -0.00408 -1.27225 D45 0.84388 -0.00059 -0.00257 -0.00487 -0.00747 0.83642 D46 -1.09609 0.00024 0.00140 0.00729 0.00866 -1.08743 D47 0.98721 0.00011 0.00086 0.00483 0.00568 0.99288 D48 3.09926 -0.00005 0.00052 0.00179 0.00229 3.10155 D49 0.91716 0.00089 0.00337 0.02280 0.02622 0.94338 D50 3.00045 0.00076 0.00283 0.02035 0.02324 3.02369 D51 -1.17068 0.00061 0.00249 0.01730 0.01985 -1.15083 Item Value Threshold Converged? Maximum Force 0.029399 0.000450 NO RMS Force 0.004639 0.000300 NO Maximum Displacement 0.602613 0.001800 NO RMS Displacement 0.098636 0.001200 NO Predicted change in Energy=-1.030032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015353 -0.050563 -0.010195 2 6 0 0.049233 0.088031 1.564926 3 8 0 1.227182 0.282289 1.989272 4 8 0 -1.020395 0.491871 2.048581 5 6 0 0.950967 -1.068833 -0.662177 6 6 0 0.570487 -2.556410 -0.460812 7 6 0 0.839784 -3.108810 0.947433 8 1 0 0.606804 -4.171337 0.969238 9 1 0 1.880919 -2.986311 1.228811 10 1 0 0.238891 -2.618489 1.704402 11 6 0 -0.876454 -2.843946 -0.893370 12 1 0 -1.048143 -3.914861 -0.943794 13 1 0 -1.594199 -2.432696 -0.185652 14 1 0 -1.098899 -2.425158 -1.872679 15 1 0 1.227756 -3.094779 -1.141029 16 1 0 0.954203 -0.881161 -1.738088 17 1 0 1.963068 -0.887389 -0.304149 18 1 0 -0.995258 -0.182053 -0.346732 19 7 0 0.384600 1.331975 -0.492683 20 1 0 1.319979 1.517641 -0.298939 21 1 0 0.251537 1.464454 -1.446744 22 1 0 -0.146925 2.005737 -0.031388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581570 0.000000 3 O 2.361608 1.267032 0.000000 4 O 2.367608 1.241416 2.258107 0.000000 5 C 1.528833 2.666730 2.988647 3.697334 0.000000 6 C 2.605858 3.371703 3.806885 4.256756 1.548612 7 C 3.309021 3.350531 3.568622 4.199726 2.600907 8 H 4.276668 4.336813 4.610871 5.055519 3.522144 9 H 3.692437 3.594388 3.418980 4.602977 2.849099 10 H 3.095813 2.716739 3.077724 3.373218 2.917051 11 C 3.062401 3.936572 4.744287 4.450109 2.558113 12 H 4.115268 4.849851 5.603218 5.326760 3.489359 13 H 2.880278 3.481301 4.479022 3.724801 2.926614 14 H 3.217002 4.410380 5.258858 4.887893 2.739869 15 H 3.466404 4.340667 4.604713 5.300175 2.100088 16 H 2.134700 3.559242 3.914250 4.485880 1.092161 17 H 2.140159 2.847393 2.677584 4.042122 1.088785 18 H 1.073257 2.195073 3.257572 2.488440 2.161869 19 N 1.510149 2.427679 2.823453 3.022882 2.472525 20 H 2.060263 2.670687 2.602040 3.469928 2.637794 21 H 2.101126 3.317473 3.762394 3.844610 2.742679 22 H 2.062802 2.502857 2.990236 2.716802 3.325093 6 7 8 9 10 6 C 0.000000 7 C 1.536496 0.000000 8 H 2.157395 1.087988 0.000000 9 H 2.181025 1.085422 1.759271 0.000000 10 H 2.191338 1.083739 1.757033 1.748638 0.000000 11 C 1.537342 2.530648 2.726046 3.482387 2.836061 12 H 2.167631 2.791187 2.542503 3.763219 3.217139 13 H 2.185609 2.768625 3.033325 3.792577 2.639516 14 H 2.190307 3.489828 3.746339 4.337446 3.823946 15 H 1.088365 2.124240 2.449038 2.460595 3.049785 16 H 2.141291 3.491065 4.274992 3.754057 3.921826 17 H 2.179324 2.786205 3.774292 2.600421 3.162874 18 H 2.846427 3.688923 4.495862 4.314927 3.415626 19 N 3.892956 4.690597 5.698512 4.883657 4.522674 20 H 4.145579 4.815400 5.872083 4.788972 4.721196 21 H 4.152245 5.195466 6.142094 5.442682 5.157548 22 H 4.638132 5.300027 6.302825 5.533606 4.954320 11 12 13 14 15 11 C 0.000000 12 H 1.085762 0.000000 13 H 1.088646 1.752076 0.000000 14 H 1.088077 1.756308 1.758249 0.000000 15 H 2.133530 2.427170 3.051972 2.529234 0.000000 16 H 2.813783 3.720702 3.363282 2.572405 2.308985 17 H 3.498310 4.317652 3.880227 3.768376 2.472574 18 H 2.720037 3.780626 2.334539 2.714917 3.749223 19 N 4.380539 5.457613 4.264113 4.268630 4.552737 20 H 4.919461 5.961201 4.910236 4.886029 4.689567 21 H 4.487860 5.556901 4.492757 4.139345 4.672587 22 H 4.979422 6.057901 4.670983 4.891772 5.397807 16 17 18 19 20 16 H 0.000000 17 H 1.753291 0.000000 18 H 2.494999 3.041546 0.000000 19 N 2.602586 2.729960 2.053677 0.000000 20 H 2.821204 2.489530 2.872553 0.973109 0.000000 21 H 2.465873 3.125064 2.339980 0.972363 1.569030 22 H 3.529800 3.591190 2.367601 0.974304 1.568958 21 22 21 H 0.000000 22 H 1.566842 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607081 0.648757 0.181125 2 6 0 1.275322 -0.783547 0.238770 3 8 0 1.601007 -1.191385 -0.915772 4 8 0 1.821752 -1.030520 1.325754 5 6 0 -0.574108 0.852873 -0.767799 6 6 0 -1.902829 0.181633 -0.341027 7 6 0 -1.941389 -1.344824 -0.512094 8 1 0 -2.932192 -1.712323 -0.253306 9 1 0 -1.731770 -1.634191 -1.537017 10 1 0 -1.221053 -1.848929 0.121533 11 6 0 -2.318565 0.582748 1.083645 12 1 0 -3.342020 0.276180 1.277125 13 1 0 -1.689185 0.105434 1.832780 14 1 0 -2.259136 1.658338 1.236893 15 1 0 -2.642194 0.593738 -1.025168 16 1 0 -0.765245 1.925743 -0.840136 17 1 0 -0.282862 0.513575 -1.760525 18 1 0 0.370123 0.984826 1.172483 19 7 0 1.741072 1.548600 -0.248872 20 1 0 1.980288 1.369778 -1.175014 21 1 0 1.539897 2.497173 -0.176570 22 1 0 2.532708 1.379850 0.293441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691322 1.1070508 0.9761850 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.2994034365 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 3.45D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 0.017288 0.003275 -0.022346 Ang= 3.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7479723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 7.18D-15 for 1266 238. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 821. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-11 for 1226 1211. Error on total polarization charges = 0.00615 SCF Done: E(RB3LYP) = -441.653736076 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0085 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 0.002504192 -0.022088627 0.004643041 2 6 0.028298720 0.052861344 -0.023128596 3 8 -0.003713526 -0.020578350 0.005960486 4 8 -0.019362096 -0.015096321 0.014960664 5 6 -0.004910327 0.001843365 0.001528951 6 6 -0.004029316 0.004324653 0.002389836 7 6 0.000007362 0.002708180 -0.007105222 8 1 -0.001023156 -0.005448207 0.001147719 9 1 0.006924964 0.000838682 0.001479812 10 1 -0.005506165 0.003390326 0.005059158 11 6 0.004905688 0.001370205 0.001732514 12 1 -0.001350696 -0.006710076 -0.000148390 13 1 -0.003667135 0.002025026 0.003657068 14 1 -0.000473746 0.002217066 -0.005387046 15 1 0.003536636 -0.004278557 -0.004137303 16 1 0.000915606 0.000368027 -0.005253107 17 1 0.004748678 0.000061153 0.003167633 18 1 -0.012214337 -0.002319324 -0.002991228 19 7 -0.008239509 -0.039916213 0.015057800 20 1 0.049184950 0.008415217 0.013764671 21 1 -0.007957987 0.003012004 -0.051351409 22 1 -0.028578802 0.033000429 0.024952947 ------------------------------------------------------------------- Cartesian Forces: Max 0.052861344 RMS 0.015783811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051887365 RMS 0.009840855 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.28D-02 DEPred=-1.03D-02 R=-1.25D+00 Trust test=-1.25D+00 RLast= 6.61D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69976. Iteration 1 RMS(Cart)= 0.06771926 RMS(Int)= 0.00702896 Iteration 2 RMS(Cart)= 0.00758198 RMS(Int)= 0.00121141 Iteration 3 RMS(Cart)= 0.00007342 RMS(Int)= 0.00120998 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98873 -0.00059 -0.04485 0.00000 -0.04485 2.94389 R2 2.88907 -0.00093 0.01458 0.00000 0.01458 2.90366 R3 2.02816 0.01273 0.02692 0.00000 0.02692 2.05508 R4 2.85377 0.00443 -0.00230 0.00000 -0.00230 2.85147 R5 2.39434 -0.00462 -0.04381 0.00000 -0.04381 2.35054 R6 2.34594 0.01761 0.06294 0.00000 0.06294 2.40887 R7 2.92645 -0.00043 -0.00293 0.00000 -0.00293 2.92352 R8 2.06388 0.00524 0.01630 0.00000 0.01630 2.08018 R9 2.05751 0.00547 0.01774 0.00000 0.01774 2.07524 R10 2.90356 0.00008 0.00070 0.00000 0.00070 2.90425 R11 2.90516 0.00077 -0.00068 0.00000 -0.00068 2.90447 R12 2.05671 0.00684 0.02051 0.00000 0.02051 2.07723 R13 2.05600 0.00556 0.01679 0.00000 0.01679 2.07279 R14 2.05115 0.00713 0.01881 0.00000 0.01881 2.06996 R15 2.04797 0.00812 0.01803 0.00000 0.01803 2.06600 R16 2.05179 0.00684 0.01841 0.00000 0.01841 2.07020 R17 2.05724 0.00555 0.01602 0.00000 0.01602 2.07326 R18 2.05617 0.00580 0.01676 0.00000 0.01676 2.07293 R19 1.83891 0.05162 0.09233 0.00000 0.09233 1.93124 R20 1.83750 0.05189 0.09439 0.00000 0.09439 1.93188 R21 1.84117 0.05023 0.09419 0.00000 0.09419 1.93536 A1 2.06006 0.00029 -0.00716 0.00000 -0.00716 2.05290 A2 1.92111 0.00119 -0.01167 0.00000 -0.01131 1.90981 A3 1.80568 -0.00344 0.03024 0.00000 0.03028 1.83596 A4 1.94007 -0.00036 -0.01780 0.00000 -0.01779 1.92227 A5 1.90062 0.00043 -0.01712 0.00000 -0.01718 1.88344 A6 1.81545 0.00191 0.03100 0.00000 0.03104 1.84649 A7 1.94647 0.01104 0.09785 0.00000 0.10513 2.05160 A8 1.98020 0.01199 -0.01443 0.00000 -0.00714 1.97306 A9 2.24041 -0.00438 -0.00250 0.00000 0.00491 2.24532 A10 2.01971 -0.00215 0.01444 0.00000 0.01445 2.03416 A11 1.88334 0.00202 -0.00048 0.00000 -0.00049 1.88284 A12 1.89405 -0.00001 0.01012 0.00000 0.01010 1.90415 A13 1.86909 0.00044 -0.00485 0.00000 -0.00482 1.86426 A14 1.92379 0.00000 -0.01140 0.00000 -0.01134 1.91245 A15 1.86769 -0.00011 -0.01011 0.00000 -0.01008 1.85760 A16 2.00586 -0.00389 -0.00868 0.00000 -0.00868 1.99717 A17 1.95446 0.00217 0.00641 0.00000 0.00642 1.96088 A18 1.81885 0.00103 0.01584 0.00000 0.01584 1.83469 A19 1.93435 0.00119 -0.00039 0.00000 -0.00039 1.93396 A20 1.86412 0.00085 -0.00743 0.00000 -0.00744 1.85668 A21 1.87551 -0.00133 -0.00561 0.00000 -0.00558 1.86994 A22 1.90916 0.00166 0.01271 0.00000 0.01271 1.92187 A23 1.94457 -0.00044 -0.00069 0.00000 -0.00069 1.94389 A24 1.96096 -0.00119 -0.00119 0.00000 -0.00119 1.95976 A25 1.88643 -0.00041 -0.00574 0.00000 -0.00573 1.88070 A26 1.88506 -0.00052 -0.01107 0.00000 -0.01107 1.87399 A27 1.87518 0.00089 0.00522 0.00000 0.00522 1.88040 A28 1.92450 0.00042 0.00540 0.00000 0.00540 1.92990 A29 1.94654 0.00015 0.00163 0.00000 0.00163 1.94817 A30 1.95376 -0.00101 -0.00431 0.00000 -0.00431 1.94945 A31 1.87395 -0.00022 -0.00203 0.00000 -0.00203 1.87192 A32 1.88126 0.00023 -0.00417 0.00000 -0.00417 1.87709 A33 1.88065 0.00047 0.00330 0.00000 0.00330 1.88395 A34 1.92420 -0.00207 0.02211 0.00000 0.02211 1.94631 A35 1.98751 -0.00393 -0.02114 0.00000 -0.02114 1.96637 A36 1.92670 -0.00186 0.00192 0.00000 0.00199 1.92869 A37 1.87643 0.00371 0.00472 0.00000 0.00467 1.88110 A38 1.87359 0.00154 0.00170 0.00000 0.00176 1.87535 A39 1.87096 0.00315 -0.00943 0.00000 -0.00936 1.86160 D1 0.92154 -0.01672 -0.16509 0.00000 -0.16465 0.75690 D2 -2.67459 0.01536 0.13152 0.00000 0.13115 -2.54345 D3 -3.10942 -0.01582 -0.20721 0.00000 -0.20687 2.96689 D4 -0.42238 0.01626 0.08940 0.00000 0.08892 -0.33346 D5 -1.17828 -0.01483 -0.16176 0.00000 -0.16131 -1.33959 D6 1.50876 0.01724 0.13485 0.00000 0.13448 1.64324 D7 1.25891 0.00124 -0.04965 0.00000 -0.04967 1.20923 D8 -2.93165 0.00191 -0.04679 0.00000 -0.04680 -2.97845 D9 -0.91361 0.00284 -0.05371 0.00000 -0.05369 -0.96730 D10 -0.98444 -0.00039 -0.01022 0.00000 -0.01025 -0.99468 D11 1.10819 0.00027 -0.00735 0.00000 -0.00737 1.10081 D12 3.12623 0.00120 -0.01427 0.00000 -0.01426 3.11197 D13 -2.97441 -0.00274 -0.02810 0.00000 -0.02809 -3.00250 D14 -0.88179 -0.00208 -0.02523 0.00000 -0.02522 -0.90700 D15 1.13626 -0.00115 -0.03215 0.00000 -0.03211 1.10415 D16 1.21698 -0.00172 0.02627 0.00000 0.02636 1.24333 D17 -2.95556 -0.00117 0.03356 0.00000 0.03370 -2.92185 D18 -0.85015 -0.00118 0.00868 0.00000 0.00879 -0.84136 D19 -0.98822 -0.00024 0.02637 0.00000 0.02636 -0.96186 D20 1.12243 0.00032 0.03366 0.00000 0.03371 1.15614 D21 -3.05534 0.00030 0.00877 0.00000 0.00879 -3.04655 D22 -3.05815 -0.00103 0.03924 0.00000 0.03907 -3.01908 D23 -0.94750 -0.00047 0.04652 0.00000 0.04642 -0.90108 D24 1.15791 -0.00048 0.02164 0.00000 0.02151 1.17941 D25 -1.28917 0.00126 -0.00511 0.00000 -0.00511 -1.29429 D26 0.93829 0.00150 -0.00746 0.00000 -0.00746 0.93083 D27 2.96023 0.00156 -0.00169 0.00000 -0.00172 2.95851 D28 2.89364 -0.00027 -0.01014 0.00000 -0.01015 2.88349 D29 -1.16208 -0.00003 -0.01250 0.00000 -0.01250 -1.17458 D30 0.85986 0.00003 -0.00672 0.00000 -0.00676 0.85310 D31 0.86785 -0.00039 0.01013 0.00000 0.01016 0.87802 D32 3.09531 -0.00015 0.00778 0.00000 0.00782 3.10314 D33 -1.16593 -0.00009 0.01355 0.00000 0.01356 -1.15237 D34 -3.07314 0.00032 -0.01472 0.00000 -0.01471 -3.08786 D35 -0.98853 0.00062 -0.01400 0.00000 -0.01400 -1.00253 D36 1.11675 0.00062 -0.00861 0.00000 -0.00860 1.10815 D37 0.97246 -0.00045 -0.01594 0.00000 -0.01593 0.95653 D38 3.05708 -0.00015 -0.01522 0.00000 -0.01522 3.04186 D39 -1.12083 -0.00015 -0.00983 0.00000 -0.00982 -1.13065 D40 -1.06538 0.00001 -0.00482 0.00000 -0.00483 -1.07020 D41 1.01924 0.00031 -0.00411 0.00000 -0.00411 1.01513 D42 3.12452 0.00031 0.00129 0.00000 0.00128 3.12580 D43 2.93062 0.00140 0.00077 0.00000 0.00077 2.93140 D44 -1.27225 0.00149 0.00285 0.00000 0.00286 -1.26939 D45 0.83642 0.00150 0.00523 0.00000 0.00523 0.84165 D46 -1.08743 -0.00110 -0.00606 0.00000 -0.00605 -1.09348 D47 0.99288 -0.00101 -0.00397 0.00000 -0.00397 0.98891 D48 3.10155 -0.00100 -0.00160 0.00000 -0.00160 3.09995 D49 0.94338 -0.00020 -0.01835 0.00000 -0.01836 0.92502 D50 3.02369 -0.00011 -0.01626 0.00000 -0.01627 3.00742 D51 -1.15083 -0.00010 -0.01389 0.00000 -0.01390 -1.16473 Item Value Threshold Converged? Maximum Force 0.051887 0.000450 NO RMS Force 0.009841 0.000300 NO Maximum Displacement 0.428192 0.001800 NO RMS Displacement 0.069446 0.001200 NO Predicted change in Energy=-3.925896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011608 -0.015195 -0.020979 2 6 0 0.024181 0.085975 1.533520 3 8 0 1.129566 0.055700 2.103055 4 8 0 -1.116521 0.374109 2.024121 5 6 0 0.936732 -1.053266 -0.674842 6 6 0 0.567226 -2.540349 -0.461672 7 6 0 0.868329 -3.074390 0.947616 8 1 0 0.631551 -4.143900 1.004293 9 1 0 1.926493 -2.952517 1.203116 10 1 0 0.279393 -2.568446 1.717312 11 6 0 -0.885043 -2.844943 -0.862228 12 1 0 -1.053897 -3.926514 -0.904848 13 1 0 -1.599021 -2.432401 -0.138542 14 1 0 -1.128329 -2.433043 -1.849366 15 1 0 1.217096 -3.098817 -1.150198 16 1 0 0.929259 -0.875868 -1.761213 17 1 0 1.967429 -0.878396 -0.338591 18 1 0 -1.010259 -0.154297 -0.366091 19 7 0 0.427836 1.350441 -0.509516 20 1 0 1.418741 1.526188 -0.331656 21 1 0 0.262925 1.477940 -1.510348 22 1 0 -0.104808 2.081193 -0.028711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557838 0.000000 3 O 2.401328 1.243850 0.000000 4 O 2.367840 1.274720 2.269917 0.000000 5 C 1.536549 2.647165 2.997282 3.679354 0.000000 6 C 2.622846 3.342643 3.692359 4.184284 1.547059 7 C 3.321268 3.323218 3.346752 4.121970 2.592680 8 H 4.299037 4.305905 4.369432 4.950576 3.530531 9 H 3.713900 3.600054 3.239499 4.582622 2.848422 10 H 3.100396 2.672988 2.785271 3.271290 2.906933 11 C 3.085313 3.893145 4.611429 4.329767 2.562047 12 H 4.149089 4.817464 5.447295 5.203665 3.503008 13 H 2.907031 3.431150 4.319791 3.575809 2.935928 14 H 3.238588 4.372374 5.187829 4.783738 2.747321 15 H 3.498151 4.332238 4.532361 5.251979 2.118689 16 H 2.147384 3.549588 3.980014 4.480671 1.100785 17 H 2.161303 2.865488 2.745211 4.081902 1.098171 18 H 1.087503 2.176308 3.274085 2.450228 2.166621 19 N 1.508932 2.436351 2.999051 3.123713 2.462543 20 H 2.110073 2.738228 2.858981 3.647537 2.646450 21 H 2.123872 3.355547 3.978758 3.951428 2.749380 22 H 2.099632 2.537341 3.189158 2.855139 3.365580 6 7 8 9 10 6 C 0.000000 7 C 1.536865 0.000000 8 H 2.173607 1.096872 0.000000 9 H 2.188380 1.095374 1.770819 0.000000 10 H 2.198091 1.093278 1.764784 1.767723 0.000000 11 C 1.536980 2.530315 2.733358 3.490265 2.843657 12 H 2.178509 2.802265 2.555937 3.778215 3.240020 13 H 2.192873 2.771228 3.034922 3.807862 2.644076 14 H 2.193654 3.495866 3.763985 4.349649 3.836823 15 H 1.099221 2.126749 2.465136 2.462262 3.063200 16 H 2.142515 3.489264 4.291466 3.754223 3.922662 17 H 2.176649 2.772136 3.775106 2.584669 3.151582 18 H 2.861964 3.712393 4.526635 4.349363 3.439751 19 N 3.893580 4.679359 5.702710 4.867703 4.509820 20 H 4.156766 4.806746 5.878293 4.761527 4.718306 21 H 4.164008 5.208820 6.169634 5.455208 5.176031 22 H 4.690174 5.336689 6.353039 5.566132 4.981501 11 12 13 14 15 11 C 0.000000 12 H 1.095502 0.000000 13 H 1.097122 1.765434 0.000000 14 H 1.096947 1.768647 1.774393 0.000000 15 H 2.136906 2.429545 3.065628 2.536358 0.000000 16 H 2.824380 3.738009 3.383497 2.581905 2.323293 17 H 3.504012 4.328981 3.895448 3.779297 2.480317 18 H 2.738870 3.810746 2.363933 2.721531 3.774405 19 N 4.410137 5.495278 4.307629 4.304835 4.563913 20 H 4.969479 6.014520 4.981427 4.946365 4.701207 21 H 4.519426 5.595424 4.543067 4.164890 4.689014 22 H 5.056712 6.144992 4.755761 4.974003 5.462386 16 17 18 19 20 16 H 0.000000 17 H 1.761152 0.000000 18 H 2.495748 3.064588 0.000000 19 N 2.602811 2.714273 2.086366 0.000000 20 H 2.837799 2.466401 2.953855 1.021966 0.000000 21 H 2.459136 3.135389 2.365274 1.022309 1.651531 22 H 3.579814 3.626205 2.435381 1.024149 1.649548 21 22 21 H 0.000000 22 H 1.641460 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670215 0.667406 0.183804 2 6 0 1.276723 -0.767467 0.195952 3 8 0 1.417977 -1.341594 -0.898391 4 8 0 1.728124 -1.108816 1.338157 5 6 0 -0.539602 0.921762 -0.728682 6 6 0 -1.867858 0.240911 -0.321778 7 6 0 -1.913454 -1.272365 -0.586109 8 1 0 -2.900970 -1.671480 -0.324103 9 1 0 -1.731055 -1.498875 -1.642172 10 1 0 -1.173316 -1.818893 0.004449 11 6 0 -2.264273 0.553793 1.129865 12 1 0 -3.296902 0.242853 1.322524 13 1 0 -1.625487 0.023021 1.846740 14 1 0 -2.196104 1.626969 1.346519 15 1 0 -2.631862 0.692090 -0.970640 16 1 0 -0.729215 2.005984 -0.744131 17 1 0 -0.280174 0.637068 -1.757091 18 1 0 0.441507 0.972003 1.202419 19 7 0 1.792505 1.567263 -0.271824 20 1 0 2.001306 1.433364 -1.263231 21 1 0 1.586388 2.558090 -0.127279 22 1 0 2.649033 1.366002 0.252328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0726542 1.1444416 0.9921227 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.1155279853 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.80D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.006344 0.000824 -0.008612 Ang= 1.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.010875 -0.002471 0.013779 Ang= -2.03 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= 7517667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 6.35D-15 for 1304 446. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 887. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-13 for 1478 1396. Error on total polarization charges = 0.00617 SCF Done: E(RB3LYP) = -441.669060320 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 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 0.004761231 -0.016957136 -0.003657629 2 6 -0.028289458 0.020609559 0.009824907 3 8 0.011747771 -0.005259092 0.000081922 4 8 0.015352612 -0.009508736 -0.006313322 5 6 0.001593418 0.002536382 -0.002244905 6 6 -0.001340076 -0.001793797 0.001489252 7 6 0.000236862 -0.000358621 0.000574333 8 1 0.000256935 -0.000112267 -0.000765567 9 1 0.000093415 0.000672223 0.000177679 10 1 -0.000503478 0.000692093 0.000183074 11 6 -0.000733995 0.000239044 -0.000708362 12 1 0.000139825 -0.000300174 0.000423195 13 1 0.000019732 0.000305193 -0.000020483 14 1 0.000048771 0.000149801 -0.000038590 15 1 -0.000039831 0.000956844 -0.000632013 16 1 0.000036684 0.000456977 0.000362277 17 1 -0.000988054 -0.000092222 0.001972538 18 1 -0.002165418 0.002937941 0.000173641 19 7 -0.002973448 0.004993691 -0.001841216 20 1 0.003133047 -0.000395950 0.002645193 21 1 0.001052100 -0.000689930 -0.003311366 22 1 -0.001438644 0.000918175 0.001625442 ------------------------------------------------------------------- Cartesian Forces: Max 0.028289458 RMS 0.005895726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018313588 RMS 0.002657216 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00232 0.00273 0.00277 Eigenvalues --- 0.00506 0.02979 0.03048 0.03724 0.04624 Eigenvalues --- 0.04651 0.04760 0.04959 0.05200 0.05300 Eigenvalues --- 0.05327 0.05422 0.05482 0.05522 0.05973 Eigenvalues --- 0.06448 0.08910 0.12628 0.15462 0.15862 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16086 0.17355 0.17866 Eigenvalues --- 0.18288 0.20830 0.22389 0.25317 0.28089 Eigenvalues --- 0.28110 0.28758 0.28788 0.29691 0.30589 Eigenvalues --- 0.31627 0.31869 0.31961 0.32048 0.32073 Eigenvalues --- 0.32139 0.32144 0.32154 0.32175 0.32210 Eigenvalues --- 0.32270 0.32429 0.40909 0.55672 0.99476 RFO step: Lambda=-5.04106841D-03 EMin= 2.28614101D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.07522280 RMS(Int)= 0.00312834 Iteration 2 RMS(Cart)= 0.00388892 RMS(Int)= 0.00029972 Iteration 3 RMS(Cart)= 0.00001718 RMS(Int)= 0.00029948 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94389 0.00395 0.00000 0.01971 0.01972 2.96360 R2 2.90366 -0.00329 0.00000 -0.01850 -0.01850 2.88516 R3 2.05508 0.00161 0.00000 0.00465 0.00465 2.05973 R4 2.85147 0.00459 0.00000 0.02690 0.02690 2.87836 R5 2.35054 0.01060 0.00000 0.01658 0.01658 2.36712 R6 2.40887 -0.01831 -0.00001 -0.05109 -0.05110 2.35777 R7 2.92352 0.00010 0.00000 0.00100 0.00100 2.92452 R8 2.08018 -0.00028 0.00000 -0.00287 -0.00288 2.07731 R9 2.07524 -0.00034 0.00000 -0.00305 -0.00305 2.07219 R10 2.90425 -0.00012 0.00000 -0.00089 -0.00089 2.90336 R11 2.90447 0.00049 0.00000 0.00241 0.00241 2.90688 R12 2.07723 -0.00011 0.00000 -0.00221 -0.00221 2.07502 R13 2.07279 0.00001 0.00000 -0.00098 -0.00099 2.07180 R14 2.06996 0.00021 0.00000 -0.00081 -0.00081 2.06915 R15 2.06600 0.00072 0.00000 0.00089 0.00089 2.06689 R16 2.07020 0.00026 0.00000 -0.00031 -0.00031 2.06989 R17 2.07326 0.00008 0.00000 -0.00086 -0.00087 2.07239 R18 2.07293 0.00008 0.00000 -0.00089 -0.00089 2.07203 R19 1.93124 0.00342 -0.00001 0.00057 0.00056 1.93180 R20 1.93188 0.00299 -0.00001 -0.00148 -0.00149 1.93039 R21 1.93536 0.00217 -0.00001 -0.00548 -0.00548 1.92988 A1 2.05290 -0.00086 0.00000 -0.01578 -0.01589 2.03701 A2 1.90981 0.00118 0.00000 0.01510 0.01494 1.92474 A3 1.83596 -0.00201 0.00000 -0.01827 -0.01840 1.81756 A4 1.92227 0.00087 0.00000 0.02838 0.02843 1.95071 A5 1.88344 0.00175 0.00000 0.00412 0.00387 1.88731 A6 1.84649 -0.00111 0.00000 -0.01711 -0.01709 1.82939 A7 2.05160 -0.00896 -0.00001 -0.05145 -0.05322 1.99838 A8 1.97306 0.00545 0.00000 0.03248 0.03072 2.00378 A9 2.24532 0.00455 0.00000 0.03586 0.03410 2.27942 A10 2.03416 -0.00253 0.00000 -0.01909 -0.01922 2.01493 A11 1.88284 0.00094 0.00000 0.00697 0.00710 1.88994 A12 1.90415 -0.00025 0.00000 -0.01395 -0.01411 1.89004 A13 1.86426 0.00083 0.00000 0.01136 0.01139 1.87565 A14 1.91245 0.00108 0.00000 0.00237 0.00199 1.91444 A15 1.85760 0.00016 0.00000 0.01640 0.01638 1.87399 A16 1.99717 -0.00079 0.00000 -0.00534 -0.00533 1.99184 A17 1.96088 0.00035 0.00000 -0.00193 -0.00193 1.95895 A18 1.83469 -0.00034 0.00000 -0.00924 -0.00922 1.82548 A19 1.93396 0.00031 0.00000 0.00234 0.00231 1.93628 A20 1.85668 0.00060 0.00000 0.01168 0.01165 1.86833 A21 1.86994 -0.00011 0.00000 0.00335 0.00330 1.87324 A22 1.92187 -0.00070 0.00000 -0.00665 -0.00666 1.91521 A23 1.94389 0.00001 0.00000 -0.00092 -0.00093 1.94296 A24 1.95976 -0.00054 0.00000 -0.00521 -0.00522 1.95455 A25 1.88070 0.00045 0.00000 0.00540 0.00540 1.88610 A26 1.87399 0.00077 0.00000 0.00984 0.00983 1.88382 A27 1.88040 0.00010 0.00000 -0.00154 -0.00156 1.87884 A28 1.92990 -0.00034 0.00000 -0.00277 -0.00277 1.92713 A29 1.94817 -0.00013 0.00000 -0.00285 -0.00285 1.94532 A30 1.94945 -0.00003 0.00000 0.00048 0.00048 1.94993 A31 1.87192 0.00019 0.00000 0.00163 0.00163 1.87355 A32 1.87709 0.00034 0.00000 0.00452 0.00452 1.88161 A33 1.88395 0.00001 0.00000 -0.00066 -0.00066 1.88329 A34 1.94631 -0.00232 0.00000 -0.02468 -0.02477 1.92154 A35 1.96637 0.00026 0.00000 0.00919 0.00917 1.97554 A36 1.92869 -0.00070 0.00000 -0.00294 -0.00308 1.92561 A37 1.88110 0.00100 0.00000 0.00400 0.00403 1.88513 A38 1.87535 0.00086 0.00000 -0.00057 -0.00078 1.87457 A39 1.86160 0.00112 0.00000 0.01648 0.01642 1.87802 D1 0.75690 -0.00336 0.00002 -0.00979 -0.00972 0.74718 D2 -2.54345 0.00335 -0.00001 0.09474 0.09486 -2.44859 D3 2.96689 -0.00178 0.00002 0.03066 0.03073 2.99762 D4 -0.33346 0.00493 -0.00001 0.13520 0.13531 -0.19815 D5 -1.33959 -0.00354 0.00002 0.00858 0.00838 -1.33121 D6 1.64324 0.00317 -0.00001 0.11312 0.11296 1.75620 D7 1.20923 0.00140 0.00000 0.08037 0.08047 1.28970 D8 -2.97845 0.00152 0.00000 0.08782 0.08784 -2.89061 D9 -0.96730 0.00209 0.00001 0.10363 0.10353 -0.86377 D10 -0.99468 -0.00033 0.00000 0.04632 0.04646 -0.94823 D11 1.10081 -0.00021 0.00000 0.05377 0.05382 1.15464 D12 3.11197 0.00036 0.00000 0.06958 0.06951 -3.10170 D13 -3.00250 -0.00044 0.00000 0.04939 0.04945 -2.95306 D14 -0.90700 -0.00032 0.00000 0.05684 0.05681 -0.85019 D15 1.10415 0.00025 0.00000 0.07265 0.07250 1.17666 D16 1.24333 -0.00125 0.00000 -0.10452 -0.10453 1.13881 D17 -2.92185 -0.00146 0.00000 -0.11074 -0.11084 -3.03269 D18 -0.84136 -0.00035 0.00000 -0.08575 -0.08586 -0.92722 D19 -0.96186 -0.00002 0.00000 -0.07700 -0.07698 -1.03883 D20 1.15614 -0.00022 0.00000 -0.08322 -0.08329 1.07285 D21 -3.04655 0.00089 0.00000 -0.05824 -0.05831 -3.10486 D22 -3.01908 -0.00131 0.00000 -0.10312 -0.10296 -3.12204 D23 -0.90108 -0.00152 0.00000 -0.10935 -0.10927 -1.01035 D24 1.17941 -0.00041 0.00000 -0.08436 -0.08429 1.09512 D25 -1.29429 0.00068 0.00000 0.03507 0.03506 -1.25923 D26 0.93083 0.00073 0.00000 0.03201 0.03200 0.96283 D27 2.95851 0.00058 0.00000 0.02958 0.02956 2.98807 D28 2.88349 0.00047 0.00000 0.02980 0.02985 2.91333 D29 -1.17458 0.00052 0.00000 0.02673 0.02678 -1.14780 D30 0.85310 0.00037 0.00000 0.02430 0.02434 0.87744 D31 0.87802 -0.00070 0.00000 0.00333 0.00330 0.88132 D32 3.10314 -0.00065 0.00000 0.00027 0.00024 3.10338 D33 -1.15237 -0.00080 0.00000 -0.00216 -0.00220 -1.15457 D34 -3.08786 0.00041 0.00000 0.03004 0.03005 -3.05780 D35 -1.00253 0.00052 0.00000 0.03184 0.03184 -0.97068 D36 1.10815 0.00027 0.00000 0.02554 0.02555 1.13370 D37 0.95653 0.00033 0.00000 0.03515 0.03517 0.99170 D38 3.04186 0.00043 0.00000 0.03695 0.03696 3.07882 D39 -1.13065 0.00019 0.00000 0.03065 0.03067 -1.09999 D40 -1.07020 -0.00005 0.00000 0.02334 0.02332 -1.04688 D41 1.01513 0.00006 0.00000 0.02514 0.02511 1.04024 D42 3.12580 -0.00018 0.00000 0.01884 0.01881 -3.13857 D43 2.93140 0.00028 0.00000 0.01686 0.01686 2.94826 D44 -1.26939 0.00020 0.00000 0.01521 0.01521 -1.25418 D45 0.84165 0.00011 0.00000 0.01270 0.01270 0.85435 D46 -1.09348 -0.00025 0.00000 0.00996 0.00995 -1.08353 D47 0.98891 -0.00032 0.00000 0.00831 0.00831 0.99722 D48 3.09995 -0.00042 0.00000 0.00580 0.00579 3.10575 D49 0.92502 0.00057 0.00000 0.02701 0.02701 0.95203 D50 3.00742 0.00049 0.00000 0.02536 0.02537 3.03279 D51 -1.16473 0.00040 0.00000 0.02285 0.02285 -1.14187 Item Value Threshold Converged? Maximum Force 0.018314 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.301328 0.001800 NO RMS Displacement 0.075843 0.001200 NO Predicted change in Energy=-3.032815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017522 -0.038062 -0.005696 2 6 0 0.118486 0.103848 1.552876 3 8 0 1.289022 0.114459 1.998750 4 8 0 -0.974354 0.248368 2.137273 5 6 0 0.947199 -1.054645 -0.663915 6 6 0 0.562895 -2.539292 -0.456166 7 6 0 0.809743 -3.058373 0.968658 8 1 0 0.595329 -4.132612 1.013613 9 1 0 1.850614 -2.906860 1.272856 10 1 0 0.173209 -2.556841 1.703217 11 6 0 -0.877194 -2.836606 -0.907806 12 1 0 -1.053987 -3.917261 -0.934088 13 1 0 -1.611509 -2.401814 -0.219033 14 1 0 -1.078435 -2.439416 -1.909802 15 1 0 1.235926 -3.095099 -1.122368 16 1 0 0.955249 -0.864285 -1.746541 17 1 0 1.964551 -0.881030 -0.293394 18 1 0 -1.020009 -0.185954 -0.305156 19 7 0 0.380730 1.345297 -0.529555 20 1 0 1.354789 1.560802 -0.306415 21 1 0 0.260347 1.437256 -1.539779 22 1 0 -0.199633 2.057321 -0.083295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568272 0.000000 3 O 2.378609 1.252626 0.000000 4 O 2.378692 1.247680 2.271562 0.000000 5 C 1.526758 2.634963 2.928042 3.638250 0.000000 6 C 2.599328 3.349617 3.687312 4.106106 1.547587 7 C 3.270972 3.289193 3.370113 3.934870 2.588265 8 H 4.258895 4.297182 4.414671 4.787431 3.523038 9 H 3.636609 3.484687 3.157638 4.322398 2.828063 10 H 3.047765 2.665494 2.910021 3.061781 2.908430 11 C 3.073461 3.961388 4.674328 4.335782 2.561889 12 H 4.130161 4.871242 5.508720 5.176105 3.503186 13 H 2.878642 3.522908 4.434329 3.603000 2.925709 14 H 3.254726 4.459927 5.234874 4.859406 2.751912 15 H 3.475189 4.317275 4.477216 5.166175 2.111160 16 H 2.143016 3.538871 3.885428 4.477207 1.099264 17 H 2.141095 2.790458 2.588680 3.977543 1.096555 18 H 1.089963 2.198280 3.275646 2.481165 2.180192 19 N 1.523165 2.438542 2.955044 3.186139 2.469547 20 H 2.105963 2.666107 2.722135 3.622017 2.671048 21 H 2.142181 3.370849 3.915247 4.056927 2.729190 22 H 2.108034 2.567939 3.213365 2.967057 3.366997 6 7 8 9 10 6 C 0.000000 7 C 1.536393 0.000000 8 H 2.167942 1.096350 0.000000 9 H 2.186972 1.094945 1.773532 0.000000 10 H 2.194333 1.093749 1.771100 1.766751 0.000000 11 C 1.538255 2.532993 2.745871 3.493016 2.828261 12 H 2.177502 2.798504 2.561281 3.785264 3.211251 13 H 2.191612 2.775634 3.063530 3.803564 2.627604 14 H 2.194766 3.497693 3.770246 4.350534 3.825482 15 H 1.098051 2.134331 2.459515 2.479995 3.066435 16 H 2.150502 3.493923 4.293012 3.753738 3.921373 17 H 2.177377 2.768967 3.762423 2.563223 3.162863 18 H 2.840174 3.636122 4.463695 4.258395 3.328429 19 N 3.889551 4.671296 5.695166 4.846657 4.500557 20 H 4.178552 4.822827 5.893574 4.764446 4.731779 21 H 4.132637 5.177333 6.136405 5.413983 5.145623 22 H 4.674327 5.319376 6.336437 5.539472 4.961968 11 12 13 14 15 11 C 0.000000 12 H 1.095337 0.000000 13 H 1.096664 1.765988 0.000000 14 H 1.096474 1.771057 1.773212 0.000000 15 H 2.139656 2.440308 3.066683 2.531055 0.000000 16 H 2.819817 3.744031 3.359393 2.577510 2.333431 17 H 3.503897 4.329060 3.886711 3.781680 2.473902 18 H 2.722047 3.784093 2.295065 2.767019 3.770968 19 N 4.383350 5.469605 4.255148 4.284658 4.560691 20 H 4.967959 6.017088 4.950645 4.949058 4.728353 21 H 4.467582 5.546638 4.470646 4.117990 4.654914 22 H 5.008934 6.095030 4.679284 4.932450 5.448663 16 17 18 19 20 16 H 0.000000 17 H 1.769352 0.000000 18 H 2.537591 3.064452 0.000000 19 N 2.587157 2.742407 2.087380 0.000000 20 H 2.848622 2.516848 2.948020 1.022265 0.000000 21 H 2.413034 3.135640 2.407991 1.021520 1.653558 22 H 3.554704 3.655371 2.398858 1.021247 1.646979 21 22 21 H 0.000000 22 H 1.648456 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642115 0.664381 0.211458 2 6 0 1.308055 -0.755461 0.204339 3 8 0 1.495988 -1.235327 -0.937363 4 8 0 1.618226 -1.193861 1.330529 5 6 0 -0.516637 0.883789 -0.758153 6 6 0 -1.850258 0.203987 -0.365276 7 6 0 -1.847931 -1.323822 -0.527445 8 1 0 -2.847312 -1.720364 -0.313024 9 1 0 -1.578650 -1.615485 -1.547898 10 1 0 -1.140815 -1.806775 0.153019 11 6 0 -2.315722 0.606492 1.044533 12 1 0 -3.344527 0.272523 1.217120 13 1 0 -1.689119 0.149186 1.819718 14 1 0 -2.287754 1.693410 1.186244 15 1 0 -2.584319 0.602257 -1.078193 16 1 0 -0.705844 1.964219 -0.830630 17 1 0 -0.204542 0.538730 -1.751109 18 1 0 0.377925 0.952648 1.228869 19 7 0 1.772494 1.607470 -0.179513 20 1 0 2.072855 1.417406 -1.137993 21 1 0 1.512536 2.593544 -0.119662 22 1 0 2.580660 1.463713 0.428062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0745451 1.1631969 0.9964516 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.4293578135 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.57D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.000708 0.013159 -0.005077 Ang= -1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7470252. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 341. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1520 1166. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 341. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-11 for 1391 1378. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -441.672185912 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 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 -0.000313147 -0.001156954 -0.002587681 2 6 0.002271422 -0.002094372 -0.004117569 3 8 0.003787403 0.002662431 0.002157610 4 8 -0.004980689 -0.000301710 0.005512339 5 6 -0.000450471 0.000596453 -0.000380216 6 6 -0.000974939 0.000350952 -0.000478786 7 6 0.000744689 0.000124742 -0.000819739 8 1 -0.000008013 -0.000141337 0.000501630 9 1 0.000246700 0.000084723 0.000130167 10 1 -0.001150035 -0.000051993 0.000243511 11 6 0.000606952 -0.000064050 0.000176411 12 1 -0.000214155 -0.000381822 0.000130313 13 1 -0.000346642 -0.000139617 -0.000041502 14 1 0.000161343 0.000040285 -0.000266182 15 1 0.000159518 -0.000851089 -0.000266036 16 1 0.000374933 -0.000299894 -0.000586034 17 1 -0.000305441 -0.000048309 0.000500910 18 1 -0.000556275 0.001055086 0.000403781 19 7 -0.000101300 -0.001996592 -0.000171369 20 1 0.003103296 0.000162038 0.002389664 21 1 0.000181695 -0.000279877 -0.003510903 22 1 -0.002236843 0.002730908 0.001079682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005512339 RMS 0.001607895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006919517 RMS 0.001243767 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -3.13D-03 DEPred=-3.03D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 4.2426D-01 1.3179D+00 Trust test= 1.03D+00 RLast= 4.39D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00230 0.00241 0.00273 0.00275 Eigenvalues --- 0.00436 0.03012 0.03113 0.03639 0.04532 Eigenvalues --- 0.04713 0.04784 0.04947 0.05178 0.05344 Eigenvalues --- 0.05359 0.05503 0.05525 0.05570 0.06052 Eigenvalues --- 0.07132 0.08707 0.12323 0.14949 0.15735 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16063 0.16111 0.17253 0.17759 Eigenvalues --- 0.18381 0.20929 0.22176 0.26024 0.28038 Eigenvalues --- 0.28248 0.28761 0.28788 0.29361 0.30733 Eigenvalues --- 0.31637 0.31927 0.31965 0.32050 0.32075 Eigenvalues --- 0.32139 0.32153 0.32160 0.32176 0.32215 Eigenvalues --- 0.32277 0.32439 0.44086 0.64662 0.97688 RFO step: Lambda=-2.87198215D-03 EMin= 1.99309546D-03 Quartic linear search produced a step of 0.24276. Iteration 1 RMS(Cart)= 0.12444640 RMS(Int)= 0.00904240 Iteration 2 RMS(Cart)= 0.01035201 RMS(Int)= 0.00013740 Iteration 3 RMS(Cart)= 0.00011303 RMS(Int)= 0.00010821 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96360 0.00362 0.00479 0.02041 0.02520 2.98880 R2 2.88516 0.00037 -0.00449 -0.00274 -0.00723 2.87793 R3 2.05973 0.00028 0.00113 -0.00125 -0.00012 2.05961 R4 2.87836 0.00085 0.00653 0.00678 0.01331 2.89167 R5 2.36712 0.00432 0.00403 0.01153 0.01556 2.38268 R6 2.35777 0.00692 -0.01240 -0.00209 -0.01449 2.34328 R7 2.92452 0.00107 0.00024 0.00449 0.00473 2.92925 R8 2.07731 0.00053 -0.00070 -0.00038 -0.00108 2.07623 R9 2.07219 -0.00012 -0.00074 -0.00271 -0.00345 2.06873 R10 2.90336 0.00002 -0.00022 -0.00011 -0.00032 2.90304 R11 2.90688 -0.00012 0.00058 -0.00003 0.00056 2.90744 R12 2.07502 0.00069 -0.00054 -0.00017 -0.00070 2.07431 R13 2.07180 0.00016 -0.00024 -0.00143 -0.00167 2.07014 R14 2.06915 0.00029 -0.00020 -0.00115 -0.00135 2.06780 R15 2.06689 0.00081 0.00022 0.00090 0.00111 2.06800 R16 2.06989 0.00041 -0.00008 -0.00064 -0.00072 2.06917 R17 2.07239 0.00014 -0.00021 -0.00138 -0.00159 2.07081 R18 2.07203 0.00023 -0.00022 -0.00117 -0.00138 2.07065 R19 1.93180 0.00350 0.00014 0.00224 0.00238 1.93418 R20 1.93039 0.00342 -0.00036 0.00154 0.00117 1.93157 R21 1.92988 0.00366 -0.00133 0.00175 0.00042 1.93030 A1 2.03701 -0.00063 -0.00386 -0.00991 -0.01402 2.02299 A2 1.92474 0.00063 0.00363 0.01557 0.01915 1.94389 A3 1.81756 -0.00027 -0.00447 -0.01425 -0.01893 1.79863 A4 1.95071 0.00009 0.00690 0.01032 0.01725 1.96796 A5 1.88731 -0.00006 0.00094 -0.00384 -0.00325 1.88405 A6 1.82939 0.00029 -0.00415 0.00048 -0.00354 1.82585 A7 1.99838 -0.00048 -0.01292 -0.01798 -0.03136 1.96702 A8 2.00378 0.00311 0.00746 0.02155 0.02854 2.03232 A9 2.27942 -0.00267 0.00828 -0.00439 0.00342 2.28284 A10 2.01493 0.00049 -0.00467 -0.00218 -0.00699 2.00795 A11 1.88994 0.00087 0.00172 0.01443 0.01624 1.90618 A12 1.89004 -0.00098 -0.00343 -0.01509 -0.01863 1.87141 A13 1.87565 -0.00075 0.00276 0.00077 0.00354 1.87919 A14 1.91444 0.00021 0.00048 -0.00128 -0.00111 1.91333 A15 1.87399 0.00015 0.00398 0.00436 0.00842 1.88241 A16 1.99184 -0.00076 -0.00130 -0.00344 -0.00473 1.98711 A17 1.95895 0.00094 -0.00047 0.00550 0.00503 1.96399 A18 1.82548 0.00012 -0.00224 -0.00039 -0.00261 1.82287 A19 1.93628 -0.00013 0.00056 -0.00049 0.00007 1.93635 A20 1.86833 0.00032 0.00283 0.00319 0.00601 1.87433 A21 1.87324 -0.00049 0.00080 -0.00464 -0.00385 1.86939 A22 1.91521 0.00069 -0.00162 0.00164 0.00002 1.91523 A23 1.94296 0.00012 -0.00023 0.00219 0.00196 1.94492 A24 1.95455 -0.00055 -0.00127 -0.00499 -0.00627 1.94828 A25 1.88610 -0.00024 0.00131 0.00138 0.00269 1.88879 A26 1.88382 -0.00037 0.00239 -0.00262 -0.00024 1.88358 A27 1.87884 0.00034 -0.00038 0.00246 0.00208 1.88093 A28 1.92713 0.00006 -0.00067 -0.00102 -0.00169 1.92544 A29 1.94532 0.00053 -0.00069 0.00336 0.00267 1.94799 A30 1.94993 -0.00036 0.00012 -0.00181 -0.00169 1.94824 A31 1.87355 -0.00030 0.00039 -0.00155 -0.00116 1.87239 A32 1.88161 0.00008 0.00110 0.00083 0.00192 1.88354 A33 1.88329 -0.00002 -0.00016 0.00014 -0.00002 1.88327 A34 1.92154 -0.00169 -0.00601 -0.01891 -0.02498 1.89656 A35 1.97554 -0.00021 0.00223 0.00341 0.00558 1.98112 A36 1.92561 0.00074 -0.00075 0.00466 0.00380 1.92941 A37 1.88513 0.00097 0.00098 0.00560 0.00659 1.89171 A38 1.87457 0.00021 -0.00019 -0.00142 -0.00173 1.87284 A39 1.87802 0.00004 0.00399 0.00698 0.01086 1.88888 D1 0.74718 0.00152 -0.00236 0.17433 0.17208 0.91926 D2 -2.44859 0.00067 0.02303 0.16034 0.18348 -2.26511 D3 2.99762 0.00168 0.00746 0.19502 0.20256 -3.08300 D4 -0.19815 0.00083 0.03285 0.18102 0.21397 0.01582 D5 -1.33121 0.00215 0.00203 0.19499 0.19682 -1.13440 D6 1.75620 0.00130 0.02742 0.18099 0.20822 1.96442 D7 1.28970 0.00067 0.01954 0.07065 0.09025 1.37995 D8 -2.89061 0.00069 0.02132 0.08098 0.10232 -2.78830 D9 -0.86377 0.00081 0.02513 0.08577 0.11077 -0.75299 D10 -0.94823 0.00025 0.01128 0.04736 0.05873 -0.88949 D11 1.15464 0.00027 0.01307 0.05769 0.07080 1.22544 D12 -3.10170 0.00039 0.01688 0.06248 0.07926 -3.02244 D13 -2.95306 -0.00011 0.01200 0.04342 0.05550 -2.89755 D14 -0.85019 -0.00010 0.01379 0.05375 0.06757 -0.78262 D15 1.17666 0.00003 0.01760 0.05854 0.07603 1.25268 D16 1.13881 -0.00111 -0.02538 -0.10648 -0.13182 1.00698 D17 -3.03269 -0.00123 -0.02691 -0.11055 -0.13749 3.11300 D18 -0.92722 -0.00079 -0.02084 -0.09591 -0.11677 -1.04399 D19 -1.03883 -0.00018 -0.01869 -0.08456 -0.10326 -1.14209 D20 1.07285 -0.00029 -0.02022 -0.08863 -0.10892 0.96393 D21 -3.10486 0.00015 -0.01416 -0.07399 -0.08820 3.09013 D22 -3.12204 -0.00040 -0.02499 -0.09490 -0.11981 3.04134 D23 -1.01035 -0.00052 -0.02653 -0.09898 -0.12548 -1.13583 D24 1.09512 -0.00008 -0.02046 -0.08433 -0.10475 0.99037 D25 -1.25923 0.00096 0.00851 0.08895 0.09746 -1.16176 D26 0.96283 0.00094 0.00777 0.09014 0.09791 1.06073 D27 2.98807 0.00089 0.00718 0.08711 0.09427 3.08234 D28 2.91333 0.00007 0.00725 0.07125 0.07852 2.99185 D29 -1.14780 0.00005 0.00650 0.07245 0.07896 -1.06883 D30 0.87744 0.00000 0.00591 0.06941 0.07533 0.95277 D31 0.88132 0.00020 0.00080 0.06633 0.06712 0.94845 D32 3.10338 0.00018 0.00006 0.06752 0.06757 -3.11224 D33 -1.15457 0.00013 -0.00053 0.06448 0.06393 -1.09064 D34 -3.05780 0.00018 0.00730 0.02921 0.03652 -3.02129 D35 -0.97068 0.00040 0.00773 0.03339 0.04113 -0.92955 D36 1.13370 0.00053 0.00620 0.03463 0.04083 1.17453 D37 0.99170 -0.00036 0.00854 0.02493 0.03347 1.02517 D38 3.07882 -0.00014 0.00897 0.02911 0.03809 3.11691 D39 -1.09999 0.00000 0.00744 0.03034 0.03779 -1.06220 D40 -1.04688 0.00011 0.00566 0.02889 0.03454 -1.01234 D41 1.04024 0.00033 0.00610 0.03307 0.03915 1.07939 D42 -3.13857 0.00047 0.00457 0.03430 0.03885 -3.09972 D43 2.94826 0.00025 0.00409 0.00729 0.01138 2.95964 D44 -1.25418 0.00026 0.00369 0.00685 0.01055 -1.24363 D45 0.85435 0.00035 0.00308 0.00813 0.01121 0.86555 D46 -1.08353 -0.00012 0.00242 0.00674 0.00916 -1.07437 D47 0.99722 -0.00012 0.00202 0.00631 0.00833 1.00555 D48 3.10575 -0.00002 0.00141 0.00758 0.00899 3.11473 D49 0.95203 -0.00010 0.00656 0.00759 0.01415 0.96619 D50 3.03279 -0.00010 0.00616 0.00716 0.01331 3.04610 D51 -1.14187 0.00000 0.00555 0.00843 0.01398 -1.12790 Item Value Threshold Converged? Maximum Force 0.006920 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.537458 0.001800 NO RMS Displacement 0.126329 0.001200 NO Predicted change in Energy=-2.254218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032100 -0.052821 0.041791 2 6 0 0.278709 0.141032 1.591979 3 8 0 1.482410 0.398870 1.864720 4 8 0 -0.719689 0.066122 2.323565 5 6 0 0.939151 -1.057821 -0.655746 6 6 0 0.547827 -2.544304 -0.455695 7 6 0 0.703870 -3.038579 0.990445 8 1 0 0.529433 -4.119239 1.032849 9 1 0 1.708608 -2.838855 1.375094 10 1 0 -0.012829 -2.555210 1.661471 11 6 0 -0.856881 -2.862050 -0.996961 12 1 0 -1.024373 -3.944065 -1.007896 13 1 0 -1.640083 -2.417722 -0.372464 14 1 0 -0.989500 -2.490034 -2.019050 15 1 0 1.265062 -3.101563 -1.072085 16 1 0 0.939883 -0.855595 -1.735668 17 1 0 1.954738 -0.891520 -0.282444 18 1 0 -1.023436 -0.216043 -0.175199 19 7 0 0.334445 1.333038 -0.532243 20 1 0 1.291384 1.591574 -0.277235 21 1 0 0.247802 1.380757 -1.549586 22 1 0 -0.288142 2.033231 -0.125410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581606 0.000000 3 O 2.372866 1.260858 0.000000 4 O 2.405374 1.240012 2.273873 0.000000 5 C 1.522933 2.631672 2.961389 3.590444 0.000000 6 C 2.592481 3.387687 3.862647 4.018109 1.550092 7 C 3.204056 3.263822 3.631327 3.666456 2.586252 8 H 4.214890 4.304114 4.691853 4.554503 3.520156 9 H 3.514308 3.312307 3.282341 3.903218 2.808639 10 H 2.981163 2.712848 3.317173 2.794531 2.918549 11 C 3.124270 4.124400 4.929006 4.429323 2.568540 12 H 4.166504 5.014518 5.779011 5.222361 3.508538 13 H 2.925844 3.753402 4.763208 3.779574 2.929510 14 H 3.351230 4.644394 5.435051 5.046289 2.762160 15 H 3.472138 4.310980 4.574395 5.050138 2.111027 16 H 2.151250 3.536050 3.851079 4.481195 1.098694 17 H 2.122518 2.718215 2.549218 3.854986 1.094727 18 H 1.089900 2.223961 3.289172 2.532923 2.188895 19 N 1.530206 2.436453 2.817077 3.297258 2.469237 20 H 2.095617 2.573625 2.459067 3.624304 2.699377 21 H 2.152709 3.377470 3.761097 4.203047 2.687672 22 H 2.117102 2.617473 3.125158 3.170683 3.367804 6 7 8 9 10 6 C 0.000000 7 C 1.536222 0.000000 8 H 2.167146 1.095469 0.000000 9 H 2.187684 1.094232 1.773969 0.000000 10 H 2.190170 1.094339 1.770706 1.767996 0.000000 11 C 1.538549 2.533157 2.760890 3.494125 2.806035 12 H 2.176251 2.792865 2.570922 3.790688 3.174532 13 H 2.193149 2.781564 3.094651 3.800664 2.608400 14 H 2.193262 3.496493 3.778300 4.349905 3.808460 15 H 1.097679 2.138441 2.451032 2.500886 3.066566 16 H 2.154943 3.500402 4.299364 3.768434 3.916236 17 H 2.177409 2.791913 3.765589 2.569071 3.227691 18 H 2.822826 3.508422 4.371009 4.092263 3.141080 19 N 3.883963 4.643930 5.675813 4.788627 4.477884 20 H 4.205974 4.836373 5.908492 4.746891 4.759766 21 H 4.085672 5.117645 6.082618 5.337868 5.086320 22 H 4.664950 5.287010 6.313706 5.475011 4.931788 11 12 13 14 15 11 C 0.000000 12 H 1.094956 0.000000 13 H 1.095824 1.764254 0.000000 14 H 1.095742 1.771399 1.771929 0.000000 15 H 2.136738 2.440377 3.065449 2.520666 0.000000 16 H 2.792832 3.731836 3.309803 2.544448 2.364415 17 H 3.506954 4.326594 3.906423 3.773537 2.446115 18 H 2.775678 3.819887 2.294899 2.927794 3.790495 19 N 4.385657 5.469958 4.241756 4.310372 4.563240 20 H 4.996781 6.044824 4.967598 4.989577 4.760044 21 H 4.418952 5.501417 4.402065 4.090763 4.621041 22 H 5.004682 6.086779 4.658301 4.953554 5.447453 16 17 18 19 20 16 H 0.000000 17 H 1.772874 0.000000 18 H 2.588187 3.055698 0.000000 19 N 2.570000 2.763404 2.090687 0.000000 20 H 2.870403 2.570179 2.938755 1.023525 0.000000 21 H 2.348377 3.111675 2.460641 1.022141 1.659031 22 H 3.527930 3.689083 2.366932 1.021468 1.647123 21 22 21 H 0.000000 22 H 1.655667 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588985 0.646689 0.279440 2 6 0 1.368506 -0.726616 0.190784 3 8 0 1.820246 -0.956082 -0.963788 4 8 0 1.478973 -1.368004 1.246269 5 6 0 -0.514401 0.853183 -0.749747 6 6 0 -1.848790 0.129741 -0.435385 7 6 0 -1.751827 -1.402555 -0.486830 8 1 0 -2.750059 -1.840248 -0.377237 9 1 0 -1.330571 -1.744915 -1.436922 10 1 0 -1.122230 -1.794127 0.318066 11 6 0 -2.474605 0.597022 0.890186 12 1 0 -3.493314 0.207631 0.987829 13 1 0 -1.904582 0.237781 1.754390 14 1 0 -2.524276 1.689993 0.950157 15 1 0 -2.526204 0.442836 -1.240358 16 1 0 -0.729975 1.926874 -0.838302 17 1 0 -0.127221 0.507957 -1.713769 18 1 0 0.259170 0.851255 1.297897 19 7 0 1.682843 1.682880 0.012391 20 1 0 2.105649 1.485496 -0.898585 21 1 0 1.339791 2.645717 0.006804 22 1 0 2.422964 1.611507 0.712764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1150305 1.1515425 0.9681616 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.4865285811 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.54D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 -0.020918 0.026807 -0.020559 Ang= -4.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7394700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 295. Iteration 1 A*A^-1 deviation from orthogonality is 5.19D-15 for 1277 461. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-13 for 1190 1084. Error on total polarization charges = 0.00624 SCF Done: E(RB3LYP) = -441.674948667 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 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 -0.002638471 0.007250962 0.000736340 2 6 0.012026265 -0.001470714 -0.010408342 3 8 -0.003042908 0.002099343 0.000482779 4 8 -0.007921524 -0.002463440 0.007974314 5 6 -0.001876341 -0.003269917 0.002036883 6 6 0.000032424 0.001248787 -0.001551252 7 6 -0.000119470 0.000558911 -0.001256125 8 1 0.000083672 -0.000516408 0.000904139 9 1 0.001077978 -0.000024749 0.000292003 10 1 -0.000890235 0.000425203 0.000317272 11 6 0.001188549 0.000501682 0.000596382 12 1 -0.000319645 -0.000691385 -0.000032353 13 1 -0.000641668 0.000069728 0.000200345 14 1 0.000073403 0.000024196 -0.000690834 15 1 0.000583609 -0.001085389 -0.000109213 16 1 0.000321413 -0.000232676 -0.000462685 17 1 0.001473275 -0.000065828 -0.000692334 18 1 -0.000723721 -0.000369112 0.000758637 19 7 0.001080714 -0.004464307 0.000586334 20 1 0.003176369 -0.000199813 0.003305139 21 1 -0.000961066 0.000004086 -0.002590272 22 1 -0.001982624 0.002670841 -0.000397158 ------------------------------------------------------------------- Cartesian Forces: Max 0.012026265 RMS 0.002912475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011226170 RMS 0.001509722 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.76D-03 DEPred=-2.25D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 7.1352D-01 2.1043D+00 Trust test= 1.23D+00 RLast= 7.01D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00239 0.00268 0.00271 0.00283 Eigenvalues --- 0.00451 0.03018 0.03224 0.03864 0.04540 Eigenvalues --- 0.04785 0.04842 0.04962 0.05219 0.05342 Eigenvalues --- 0.05396 0.05511 0.05585 0.05666 0.06357 Eigenvalues --- 0.07014 0.08639 0.12448 0.14593 0.15561 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16012 0.16048 0.16175 0.17232 0.17878 Eigenvalues --- 0.18360 0.21952 0.23154 0.25770 0.28173 Eigenvalues --- 0.28592 0.28766 0.28789 0.30563 0.31612 Eigenvalues --- 0.31722 0.31911 0.31966 0.32056 0.32092 Eigenvalues --- 0.32139 0.32152 0.32175 0.32194 0.32249 Eigenvalues --- 0.32422 0.35398 0.42030 0.64583 1.00193 RFO step: Lambda=-3.38160563D-03 EMin= 5.29190079D-04 Quartic linear search produced a step of 1.27430. Iteration 1 RMS(Cart)= 0.14699076 RMS(Int)= 0.05969304 Iteration 2 RMS(Cart)= 0.06007734 RMS(Int)= 0.01265041 Iteration 3 RMS(Cart)= 0.01526364 RMS(Int)= 0.00048656 Iteration 4 RMS(Cart)= 0.00036738 RMS(Int)= 0.00034332 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00034332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98880 -0.00196 0.03211 0.00210 0.03421 3.02301 R2 2.87793 0.00279 -0.00921 0.00714 -0.00207 2.87586 R3 2.05961 0.00060 -0.00015 0.00105 0.00089 2.06051 R4 2.89167 -0.00188 0.01696 -0.00113 0.01583 2.90750 R5 2.38268 -0.00236 0.01982 0.00443 0.02425 2.40692 R6 2.34328 0.01123 -0.01847 0.00763 -0.01084 2.33245 R7 2.92925 -0.00093 0.00603 -0.00292 0.00311 2.93236 R8 2.07623 0.00041 -0.00137 -0.00016 -0.00153 2.07470 R9 2.06873 0.00112 -0.00440 0.00200 -0.00240 2.06633 R10 2.90304 0.00009 -0.00041 0.00016 -0.00025 2.90279 R11 2.90744 -0.00025 0.00071 -0.00060 0.00011 2.90755 R12 2.07431 0.00099 -0.00090 0.00199 0.00109 2.07541 R13 2.07014 0.00054 -0.00212 0.00044 -0.00168 2.06845 R14 2.06780 0.00108 -0.00172 0.00247 0.00076 2.06856 R15 2.06800 0.00096 0.00142 0.00274 0.00416 2.07216 R16 2.06917 0.00073 -0.00092 0.00133 0.00042 2.06958 R17 2.07081 0.00061 -0.00202 0.00081 -0.00121 2.06960 R18 2.07065 0.00065 -0.00176 0.00094 -0.00082 2.06983 R19 1.93418 0.00375 0.00303 0.00738 0.01042 1.94460 R20 1.93157 0.00265 0.00150 0.00245 0.00395 1.93552 R21 1.93030 0.00288 0.00053 0.00266 0.00319 1.93349 A1 2.02299 -0.00153 -0.01786 -0.02697 -0.04584 1.97715 A2 1.94389 0.00039 0.02440 0.00996 0.03494 1.97883 A3 1.79863 0.00066 -0.02412 -0.00673 -0.03226 1.76637 A4 1.96796 -0.00003 0.02198 0.00546 0.02776 1.99572 A5 1.88405 -0.00038 -0.00415 -0.00338 -0.00957 1.87449 A6 1.82585 0.00123 -0.00451 0.02574 0.02166 1.84751 A7 1.96702 0.00088 -0.03997 -0.01522 -0.05538 1.91164 A8 2.03232 0.00124 0.03637 0.01770 0.05388 2.08620 A9 2.28284 -0.00214 0.00436 -0.00176 0.00241 2.28525 A10 2.00795 0.00031 -0.00890 -0.00165 -0.01099 1.99696 A11 1.90618 0.00033 0.02069 0.01051 0.03137 1.93754 A12 1.87141 0.00020 -0.02374 -0.00354 -0.02761 1.84380 A13 1.87919 -0.00017 0.00451 0.00258 0.00702 1.88621 A14 1.91333 -0.00041 -0.00142 -0.00434 -0.00658 1.90675 A15 1.88241 -0.00030 0.01073 -0.00373 0.00739 1.88980 A16 1.98711 -0.00166 -0.00603 -0.01557 -0.02155 1.96555 A17 1.96399 0.00058 0.00641 0.00219 0.00856 1.97255 A18 1.82287 0.00070 -0.00332 0.00707 0.00382 1.82669 A19 1.93635 0.00077 0.00009 0.00237 0.00246 1.93881 A20 1.87433 0.00015 0.00765 0.00469 0.01236 1.88669 A21 1.86939 -0.00051 -0.00491 0.00071 -0.00424 1.86514 A22 1.91523 0.00135 0.00002 0.00880 0.00881 1.92404 A23 1.94492 -0.00013 0.00250 -0.00088 0.00158 1.94650 A24 1.94828 -0.00064 -0.00798 -0.00703 -0.01502 1.93326 A25 1.88879 -0.00056 0.00343 -0.00183 0.00156 1.89035 A26 1.88358 -0.00038 -0.00031 -0.00016 -0.00046 1.88312 A27 1.88093 0.00033 0.00265 0.00109 0.00373 1.88466 A28 1.92544 0.00022 -0.00215 0.00010 -0.00205 1.92339 A29 1.94799 0.00044 0.00340 0.00388 0.00729 1.95528 A30 1.94824 -0.00022 -0.00216 -0.00161 -0.00377 1.94447 A31 1.87239 -0.00031 -0.00147 -0.00190 -0.00337 1.86902 A32 1.88354 -0.00012 0.00245 -0.00070 0.00175 1.88528 A33 1.88327 -0.00004 -0.00002 0.00007 0.00005 1.88332 A34 1.89656 -0.00288 -0.03184 -0.03200 -0.06393 1.83263 A35 1.98112 -0.00017 0.00711 0.00399 0.01078 1.99191 A36 1.92941 0.00196 0.00484 0.01435 0.01881 1.94822 A37 1.89171 0.00187 0.00839 0.01718 0.02555 1.91726 A38 1.87284 0.00030 -0.00221 -0.00067 -0.00304 1.86980 A39 1.88888 -0.00103 0.01384 -0.00280 0.01051 1.89939 D1 0.91926 0.00194 0.21928 0.17901 0.39898 1.31824 D2 -2.26511 0.00157 0.23381 0.19437 0.42888 -1.83623 D3 -3.08300 0.00085 0.25813 0.17148 0.42976 -2.65324 D4 0.01582 0.00047 0.27266 0.18684 0.45965 0.47547 D5 -1.13440 0.00276 0.25080 0.20160 0.45156 -0.68284 D6 1.96442 0.00238 0.26534 0.21696 0.48145 2.44588 D7 1.37995 -0.00054 0.11500 -0.06008 0.05483 1.43479 D8 -2.78830 -0.00029 0.13038 -0.04991 0.08034 -2.70795 D9 -0.75299 -0.00037 0.14116 -0.05076 0.08982 -0.66318 D10 -0.88949 0.00039 0.07485 -0.05429 0.02081 -0.86868 D11 1.22544 0.00063 0.09022 -0.04411 0.04632 1.27176 D12 -3.02244 0.00055 0.10100 -0.04496 0.05580 -2.96664 D13 -2.89755 -0.00086 0.07073 -0.08657 -0.01547 -2.91302 D14 -0.78262 -0.00061 0.08611 -0.07639 0.01004 -0.77258 D15 1.25268 -0.00069 0.09688 -0.07725 0.01952 1.27220 D16 1.00698 -0.00151 -0.16798 -0.07770 -0.24550 0.76149 D17 3.11300 -0.00128 -0.17520 -0.07588 -0.25106 2.86194 D18 -1.04399 -0.00128 -0.14880 -0.06600 -0.21456 -1.25855 D19 -1.14209 0.00009 -0.13158 -0.04117 -0.17285 -1.31493 D20 0.96393 0.00033 -0.13880 -0.03935 -0.17841 0.78552 D21 3.09013 0.00032 -0.11239 -0.02947 -0.14191 2.94821 D22 3.04134 -0.00033 -0.15267 -0.05942 -0.21207 2.82927 D23 -1.13583 -0.00010 -0.15990 -0.05760 -0.21763 -1.35346 D24 0.99037 -0.00010 -0.13349 -0.04772 -0.18113 0.80923 D25 -1.16176 0.00024 0.12420 0.01709 0.14128 -1.02049 D26 1.06073 0.00038 0.12476 0.00894 0.13365 1.19438 D27 3.08234 0.00047 0.12013 0.01499 0.13507 -3.06577 D28 2.99185 -0.00026 0.10006 0.00270 0.10279 3.09464 D29 -1.06883 -0.00012 0.10062 -0.00546 0.09517 -0.97367 D30 0.95277 -0.00003 0.09599 0.00059 0.09659 1.04936 D31 0.94845 0.00041 0.08554 0.00804 0.09361 1.04206 D32 -3.11224 0.00056 0.08610 -0.00012 0.08599 -3.02625 D33 -1.09064 0.00064 0.08147 0.00593 0.08741 -1.00322 D34 -3.02129 -0.00003 0.04653 -0.01492 0.03164 -2.98964 D35 -0.92955 0.00008 0.05241 -0.01198 0.04049 -0.88906 D36 1.17453 -0.00003 0.05203 -0.01604 0.03605 1.21058 D37 1.02517 -0.00010 0.04266 -0.00701 0.03563 1.06080 D38 3.11691 0.00001 0.04854 -0.00406 0.04448 -3.12180 D39 -1.06220 -0.00010 0.04815 -0.00812 0.04003 -1.02217 D40 -1.01234 0.00001 0.04401 -0.01189 0.03206 -0.98028 D41 1.07939 0.00011 0.04989 -0.00894 0.04092 1.12031 D42 -3.09972 0.00000 0.04951 -0.01301 0.03647 -3.06325 D43 2.95964 0.00065 0.01451 0.01881 0.03333 2.99297 D44 -1.24363 0.00069 0.01344 0.01899 0.03244 -1.21119 D45 0.86555 0.00079 0.01428 0.02068 0.03496 0.90052 D46 -1.07437 -0.00049 0.01168 0.00142 0.01310 -1.06127 D47 1.00555 -0.00045 0.01061 0.00161 0.01221 1.01776 D48 3.11473 -0.00035 0.01145 0.00329 0.01473 3.12947 D49 0.96619 -0.00020 0.01803 0.00874 0.02676 0.99295 D50 3.04610 -0.00015 0.01697 0.00892 0.02588 3.07198 D51 -1.12790 -0.00005 0.01781 0.01060 0.02840 -1.09950 Item Value Threshold Converged? Maximum Force 0.011226 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.949387 0.001800 NO RMS Displacement 0.189806 0.001200 NO Predicted change in Energy=-5.059443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027446 -0.068373 0.073643 2 6 0 0.461730 0.127218 1.600799 3 8 0 1.512260 0.845282 1.656085 4 8 0 -0.217296 -0.382800 2.496482 5 6 0 0.901531 -1.062028 -0.677769 6 6 0 0.515996 -2.549091 -0.458927 7 6 0 0.568128 -2.961431 1.019866 8 1 0 0.442379 -4.044538 1.115619 9 1 0 1.521346 -2.683829 1.480879 10 1 0 -0.235899 -2.477437 1.587045 11 6 0 -0.838087 -2.918597 -1.089200 12 1 0 -0.994742 -4.001442 -1.041063 13 1 0 -1.677038 -2.448476 -0.565204 14 1 0 -0.885571 -2.615805 -2.140751 15 1 0 1.284668 -3.117933 -0.999052 16 1 0 0.886844 -0.861679 -1.757116 17 1 0 1.918450 -0.895681 -0.311915 18 1 0 -1.043911 -0.225222 -0.054823 19 7 0 0.319729 1.328388 -0.501566 20 1 0 1.234402 1.591509 -0.110343 21 1 0 0.356777 1.360513 -1.524622 22 1 0 -0.358658 2.020654 -0.173834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599707 0.000000 3 O 2.354476 1.273690 0.000000 4 O 2.455384 1.234278 2.281625 0.000000 5 C 1.521840 2.607605 3.075337 3.433510 0.000000 6 C 2.583849 3.377580 4.121600 3.736974 1.551736 7 C 3.091514 3.144607 3.973313 3.073536 2.569212 8 H 4.131316 4.199919 5.034589 3.968662 3.510332 9 H 3.324555 3.006519 3.533469 3.057623 2.770230 10 H 2.857154 2.696499 3.755168 2.283622 2.902845 11 C 3.197676 4.266451 5.217998 4.435398 2.577284 12 H 4.213842 5.113372 6.086903 5.119884 3.516815 13 H 2.996378 3.987492 5.094564 3.971370 2.929834 14 H 3.496649 4.831003 5.669628 5.190071 2.783572 15 H 3.468587 4.238803 4.775837 4.685680 2.115835 16 H 2.172459 3.526221 3.867144 4.420582 1.097882 17 H 2.099760 2.612820 2.658752 3.565326 1.093456 18 H 1.090372 2.265448 3.256869 2.686500 2.207499 19 N 1.538582 2.425471 2.512167 3.493544 2.466502 20 H 2.060534 2.381003 1.937609 3.577828 2.733868 21 H 2.169015 3.361590 3.423084 4.420178 2.623475 22 H 2.138774 2.721664 2.868874 3.595436 3.368228 6 7 8 9 10 6 C 0.000000 7 C 1.536090 0.000000 8 H 2.172781 1.094579 0.000000 9 H 2.189003 1.094633 1.774575 0.000000 10 H 2.180936 1.096540 1.771470 1.772506 0.000000 11 C 1.538609 2.535238 2.787214 3.496762 2.778405 12 H 2.174979 2.787761 2.591997 3.798288 3.131354 13 H 2.197911 2.795772 3.140781 3.804143 2.590346 14 H 2.190291 3.496026 3.795876 4.349033 3.786513 15 H 1.098258 2.148011 2.457617 2.528739 3.067613 16 H 2.161060 3.496022 4.310539 3.769276 3.880031 17 H 2.173075 2.804341 3.759247 2.563060 3.278600 18 H 2.827893 3.352680 4.262179 3.870876 2.901911 19 N 3.882677 4.558399 5.612367 4.633774 4.376679 20 H 4.216893 4.738201 5.821968 4.570868 4.647497 21 H 4.055374 5.019790 6.016044 5.171650 4.976304 22 H 4.661424 5.206248 6.252272 5.329602 4.832038 11 12 13 14 15 11 C 0.000000 12 H 1.095176 0.000000 13 H 1.095183 1.761724 0.000000 14 H 1.095308 1.772349 1.771093 0.000000 15 H 2.133998 2.445007 3.067262 2.503107 0.000000 16 H 2.766299 3.729773 3.242232 2.523012 2.413215 17 H 3.506402 4.320196 3.924648 3.763775 2.410859 18 H 2.892502 3.903193 2.367318 3.176642 3.831660 19 N 4.441028 5.515974 4.272684 4.438055 4.576939 20 H 5.059093 6.092324 5.000485 5.130140 4.792824 21 H 4.464087 5.550765 4.423266 4.211194 4.603659 22 H 5.046182 6.117379 4.675940 5.063907 5.457708 16 17 18 19 20 16 H 0.000000 17 H 1.775944 0.000000 18 H 2.651545 3.048146 0.000000 19 N 2.587358 2.745608 2.114899 0.000000 20 H 2.975027 2.587405 2.914499 1.029036 0.000000 21 H 2.296337 2.999982 2.576197 1.024231 1.680408 22 H 3.516519 3.702607 2.351105 1.023156 1.651072 21 22 21 H 0.000000 22 H 1.665012 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551132 0.616095 0.381674 2 6 0 1.369369 -0.742993 0.175680 3 8 0 2.229843 -0.585770 -0.750144 4 8 0 1.114906 -1.719901 0.885850 5 6 0 -0.479272 0.869127 -0.709306 6 6 0 -1.823554 0.120600 -0.508060 7 6 0 -1.645201 -1.403035 -0.428694 8 1 0 -2.620527 -1.899675 -0.442494 9 1 0 -1.054170 -1.782518 -1.268274 10 1 0 -1.135604 -1.687011 0.499783 11 6 0 -2.631387 0.646560 0.691143 12 1 0 -3.629473 0.195867 0.701701 13 1 0 -2.156522 0.399272 1.646537 14 1 0 -2.751297 1.734358 0.646258 15 1 0 -2.406826 0.349320 -1.410087 16 1 0 -0.697167 1.940989 -0.804067 17 1 0 -0.013684 0.530342 -1.638875 18 1 0 0.172214 0.743478 1.396123 19 7 0 1.665137 1.664067 0.214390 20 1 0 2.210429 1.345773 -0.598175 21 1 0 1.323568 2.616036 0.052731 22 1 0 2.298581 1.672540 1.017836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2467178 1.1716517 0.9276598 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.5134906410 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.56D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998660 -0.036396 0.036673 -0.002801 Ang= -5.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7328907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 316. Iteration 1 A*A^-1 deviation from orthogonality is 5.03D-15 for 1386 683. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-11 for 1525 1490. Error on total polarization charges = 0.00633 SCF Done: E(RB3LYP) = -441.676474687 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0094 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 -0.000966601 0.017644566 0.004878748 2 6 0.011881695 0.012072913 -0.018921668 3 8 -0.005614665 -0.006214860 0.010225433 4 8 -0.003940277 -0.001211770 0.006604333 5 6 -0.002928080 -0.008276552 0.004513300 6 6 0.001655402 0.000407967 -0.001080636 7 6 -0.004544850 -0.002032843 -0.001653961 8 1 0.000976084 -0.001875227 -0.000433121 9 1 0.000782982 -0.000245227 0.000688314 10 1 0.003412167 -0.001179449 -0.000516787 11 6 0.001646844 0.001155976 0.000570677 12 1 -0.000072017 -0.000631059 -0.000233280 13 1 -0.000661597 0.000930572 0.000626494 14 1 -0.000113843 -0.000085909 -0.000970210 15 1 0.000616716 -0.000725903 0.000097190 16 1 -0.000498223 0.001296857 -0.000083246 17 1 0.003936876 -0.001189652 -0.003195004 18 1 -0.000167365 -0.001930780 0.000841783 19 7 -0.005653460 -0.006775775 -0.007594915 20 1 0.003696336 -0.001061281 0.007373035 21 1 -0.002782999 -0.000406590 -0.000374995 22 1 -0.000661126 0.000334026 -0.001361486 ------------------------------------------------------------------- Cartesian Forces: Max 0.018921668 RMS 0.004956759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016765794 RMS 0.003793935 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.53D-03 DEPred=-5.06D-03 R= 3.02D-01 Trust test= 3.02D-01 RLast= 1.31D+00 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00252 0.00269 0.00273 0.00347 Eigenvalues --- 0.00704 0.03140 0.03625 0.04151 0.04617 Eigenvalues --- 0.04825 0.04882 0.05063 0.05138 0.05322 Eigenvalues --- 0.05433 0.05518 0.05603 0.05996 0.06247 Eigenvalues --- 0.06919 0.08492 0.12478 0.14215 0.15228 Eigenvalues --- 0.15933 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16018 0.16071 0.16099 0.17394 0.17681 Eigenvalues --- 0.18147 0.22853 0.24879 0.26787 0.28349 Eigenvalues --- 0.28757 0.28783 0.29499 0.30680 0.31612 Eigenvalues --- 0.31822 0.31956 0.31966 0.32047 0.32104 Eigenvalues --- 0.32139 0.32174 0.32188 0.32243 0.32252 Eigenvalues --- 0.33453 0.34872 0.40157 0.57431 1.00192 RFO step: Lambda=-4.72271098D-03 EMin= 1.53405613D-03 Quartic linear search produced a step of -0.32064. Iteration 1 RMS(Cart)= 0.09508739 RMS(Int)= 0.00249798 Iteration 2 RMS(Cart)= 0.00380610 RMS(Int)= 0.00024674 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00024671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02301 -0.00080 -0.01097 -0.00164 -0.01261 3.01040 R2 2.87586 0.01135 0.00066 0.02641 0.02707 2.90293 R3 2.06051 0.00034 -0.00029 0.00237 0.00208 2.06259 R4 2.90750 -0.00747 -0.00508 -0.01446 -0.01953 2.88796 R5 2.40692 -0.00769 -0.00778 -0.00468 -0.01245 2.39447 R6 2.33245 0.00746 0.00347 0.02323 0.02670 2.35915 R7 2.93236 0.00278 -0.00100 0.00344 0.00245 2.93480 R8 2.07470 0.00032 0.00049 0.00208 0.00257 2.07726 R9 2.06633 0.00241 0.00077 0.00602 0.00679 2.07312 R10 2.90279 -0.00038 0.00008 -0.00034 -0.00026 2.90253 R11 2.90755 -0.00103 -0.00004 -0.00248 -0.00252 2.90503 R12 2.07541 0.00076 -0.00035 0.00444 0.00409 2.07949 R13 2.06845 0.00171 0.00054 0.00394 0.00447 2.07293 R14 2.06856 0.00091 -0.00024 0.00431 0.00407 2.07262 R15 2.07216 -0.00328 -0.00133 -0.00125 -0.00259 2.06957 R16 2.06958 0.00062 -0.00013 0.00320 0.00307 2.07265 R17 2.06960 0.00120 0.00039 0.00338 0.00377 2.07337 R18 2.06983 0.00091 0.00026 0.00318 0.00344 2.07327 R19 1.94460 0.00582 -0.00334 0.02053 0.01719 1.96178 R20 1.93552 0.00026 -0.00127 0.00958 0.00831 1.94383 R21 1.93349 0.00022 -0.00102 0.01033 0.00931 1.94279 A1 1.97715 0.00486 0.01470 0.00340 0.01841 1.99556 A2 1.97883 -0.00238 -0.01120 0.00324 -0.00816 1.97067 A3 1.76637 0.00194 0.01034 0.00705 0.01779 1.78416 A4 1.99572 -0.00124 -0.00890 -0.00868 -0.01768 1.97804 A5 1.87449 -0.00404 0.00307 -0.01541 -0.01205 1.86244 A6 1.84751 0.00074 -0.00694 0.01171 0.00455 1.85206 A7 1.91164 0.01586 0.01776 0.02825 0.04606 1.95770 A8 2.08620 -0.00604 -0.01728 -0.00195 -0.01918 2.06703 A9 2.28525 -0.00981 -0.00077 -0.02618 -0.02690 2.25835 A10 1.99696 0.01677 0.00352 0.04117 0.04411 2.04108 A11 1.93754 -0.00820 -0.01006 -0.02500 -0.03444 1.90310 A12 1.84380 -0.00048 0.00885 0.02103 0.02885 1.87265 A13 1.88621 -0.00544 -0.00225 -0.02559 -0.02737 1.85884 A14 1.90675 -0.00449 0.00211 0.00329 0.00375 1.91049 A15 1.88980 0.00141 -0.00237 -0.01620 -0.01842 1.87138 A16 1.96555 0.00781 0.00691 0.01547 0.02240 1.98795 A17 1.97255 -0.00506 -0.00275 -0.00434 -0.00721 1.96534 A18 1.82669 -0.00092 -0.00122 0.00001 -0.00116 1.82553 A19 1.93881 -0.00127 -0.00079 0.00283 0.00198 1.94079 A20 1.88669 -0.00298 -0.00396 -0.01223 -0.01619 1.87050 A21 1.86514 0.00218 0.00136 -0.00365 -0.00232 1.86282 A22 1.92404 -0.00107 -0.00282 0.00489 0.00205 1.92609 A23 1.94650 0.00020 -0.00051 -0.00085 -0.00135 1.94515 A24 1.93326 0.00199 0.00482 0.00207 0.00687 1.94013 A25 1.89035 -0.00035 -0.00050 -0.00621 -0.00670 1.88365 A26 1.88312 0.00028 0.00015 0.00080 0.00091 1.88403 A27 1.88466 -0.00109 -0.00120 -0.00093 -0.00212 1.88254 A28 1.92339 0.00020 0.00066 0.00134 0.00199 1.92538 A29 1.95528 -0.00057 -0.00234 0.00238 0.00004 1.95532 A30 1.94447 0.00029 0.00121 -0.00127 -0.00006 1.94441 A31 1.86902 0.00030 0.00108 -0.00085 0.00023 1.86925 A32 1.88528 -0.00032 -0.00056 -0.00216 -0.00272 1.88257 A33 1.88332 0.00010 -0.00002 0.00040 0.00038 1.88370 A34 1.83263 -0.00596 0.02050 -0.03730 -0.01677 1.81586 A35 1.99191 -0.00022 -0.00346 0.00193 -0.00144 1.99047 A36 1.94822 0.00128 -0.00603 0.01330 0.00737 1.95559 A37 1.91726 0.00459 -0.00819 0.02946 0.02129 1.93855 A38 1.86980 0.00133 0.00098 -0.00125 -0.00023 1.86957 A39 1.89939 -0.00089 -0.00337 -0.00621 -0.00943 1.88995 D1 1.31824 -0.00182 -0.12793 0.11132 -0.01670 1.30154 D2 -1.83623 -0.00172 -0.13752 0.11951 -0.01810 -1.85433 D3 -2.65324 -0.00121 -0.13780 0.10511 -0.03265 -2.68590 D4 0.47547 -0.00111 -0.14738 0.11330 -0.03405 0.44142 D5 -0.68284 -0.00023 -0.14479 0.12388 -0.02085 -0.70368 D6 2.44588 -0.00013 -0.15437 0.13207 -0.02224 2.42363 D7 1.43479 0.00172 -0.01758 0.09761 0.08056 1.51535 D8 -2.70795 0.00058 -0.02576 0.07474 0.04904 -2.65891 D9 -0.66318 -0.00221 -0.02880 0.05481 0.02565 -0.63752 D10 -0.86868 0.00161 -0.00667 0.09800 0.09183 -0.77685 D11 1.27176 0.00048 -0.01485 0.07512 0.06032 1.33208 D12 -2.96664 -0.00232 -0.01789 0.05520 0.03693 -2.92971 D13 -2.91302 0.00413 0.00496 0.09881 0.10408 -2.80894 D14 -0.77258 0.00299 -0.00322 0.07594 0.07256 -0.70001 D15 1.27220 0.00019 -0.00626 0.05601 0.04918 1.32138 D16 0.76149 0.00066 0.07872 -0.13346 -0.05485 0.70664 D17 2.86194 0.00219 0.08050 -0.12113 -0.04070 2.82124 D18 -1.25855 0.00185 0.06880 -0.11725 -0.04858 -1.30713 D19 -1.31493 -0.00408 0.05542 -0.13440 -0.07896 -1.39389 D20 0.78552 -0.00255 0.05720 -0.12208 -0.06481 0.72071 D21 2.94821 -0.00289 0.04550 -0.11820 -0.07269 2.87553 D22 2.82927 -0.00086 0.06800 -0.12239 -0.05433 2.77494 D23 -1.35346 0.00067 0.06978 -0.11007 -0.04019 -1.39365 D24 0.80923 0.00033 0.05808 -0.10619 -0.04806 0.76117 D25 -1.02049 -0.00449 -0.04530 -0.05669 -0.10212 -1.12260 D26 1.19438 -0.00388 -0.04285 -0.04340 -0.08639 1.10800 D27 -3.06577 -0.00434 -0.04331 -0.04992 -0.09339 3.12403 D28 3.09464 -0.00140 -0.03296 -0.03331 -0.06615 3.02849 D29 -0.97367 -0.00079 -0.03051 -0.02002 -0.05042 -1.02409 D30 1.04936 -0.00125 -0.03097 -0.02654 -0.05742 0.99194 D31 1.04206 0.00246 -0.03002 -0.00134 -0.03131 1.01075 D32 -3.02625 0.00307 -0.02757 0.01195 -0.01558 -3.04184 D33 -1.00322 0.00261 -0.02803 0.00543 -0.02258 -1.02581 D34 -2.98964 -0.00036 -0.01015 0.01961 0.00955 -2.98009 D35 -0.88906 -0.00139 -0.01298 0.01452 0.00160 -0.88746 D36 1.21058 -0.00129 -0.01156 0.01417 0.00267 1.21325 D37 1.06080 0.00118 -0.01142 0.01057 -0.00087 1.05993 D38 -3.12180 0.00015 -0.01426 0.00548 -0.00882 -3.13062 D39 -1.02217 0.00025 -0.01284 0.00513 -0.00775 -1.02992 D40 -0.98028 0.00104 -0.01028 0.02073 0.01042 -0.96986 D41 1.12031 0.00001 -0.01312 0.01563 0.00247 1.12278 D42 -3.06325 0.00011 -0.01169 0.01528 0.00354 -3.05971 D43 2.99297 -0.00262 -0.01069 0.00745 -0.00320 2.98976 D44 -1.21119 -0.00248 -0.01040 0.00882 -0.00155 -1.21274 D45 0.90052 -0.00254 -0.01121 0.01010 -0.00108 0.89944 D46 -1.06127 0.00281 -0.00420 0.02728 0.02306 -1.03820 D47 1.01776 0.00295 -0.00392 0.02865 0.02472 1.04248 D48 3.12947 0.00289 -0.00472 0.02993 0.02519 -3.12853 D49 0.99295 -0.00017 -0.00858 0.01195 0.00335 0.99630 D50 3.07198 -0.00002 -0.00830 0.01331 0.00500 3.07698 D51 -1.09950 -0.00009 -0.00911 0.01459 0.00547 -1.09403 Item Value Threshold Converged? Maximum Force 0.016766 0.000450 NO RMS Force 0.003794 0.000300 NO Maximum Displacement 0.322014 0.001800 NO RMS Displacement 0.094880 0.001200 NO Predicted change in Energy=-3.709667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030990 -0.032481 0.105006 2 6 0 0.434806 0.249882 1.619919 3 8 0 1.483140 0.955656 1.711688 4 8 0 -0.290583 -0.212717 2.524537 5 6 0 0.917699 -1.067158 -0.604217 6 6 0 0.517695 -2.559930 -0.450810 7 6 0 0.608182 -3.083505 0.990313 8 1 0 0.475236 -4.172191 1.009825 9 1 0 1.581952 -2.854232 1.439918 10 1 0 -0.167019 -2.637491 1.622400 11 6 0 -0.854655 -2.870583 -1.069975 12 1 0 -1.031753 -3.952946 -1.079881 13 1 0 -1.675177 -2.414602 -0.501974 14 1 0 -0.918350 -2.509671 -2.104081 15 1 0 1.264407 -3.109426 -1.043601 16 1 0 0.924068 -0.854828 -1.682738 17 1 0 1.942159 -0.923836 -0.238901 18 1 0 -1.036941 -0.218457 -0.022490 19 7 0 0.309390 1.314735 -0.560602 20 1 0 1.196717 1.632201 -0.125189 21 1 0 0.396404 1.266380 -1.584402 22 1 0 -0.407880 2.014401 -0.330512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.593034 0.000000 3 O 2.380458 1.267100 0.000000 4 O 2.447453 1.248408 2.274184 0.000000 5 C 1.536167 2.629555 3.126487 3.461086 0.000000 6 C 2.633214 3.491394 4.238848 3.874973 1.553031 7 C 3.228881 3.396754 4.195326 3.376840 2.589206 8 H 4.260664 4.464144 5.272884 4.307931 3.527342 9 H 3.485649 3.314191 3.820846 3.414730 2.795238 10 H 3.021220 2.949428 3.954960 2.590106 2.932642 11 C 3.196839 4.316891 5.276652 4.505880 2.571092 12 H 4.231244 5.206100 6.181579 5.246949 3.514882 13 H 2.992313 4.006736 5.121905 3.990635 2.923879 14 H 3.452215 4.828493 5.686453 5.205209 2.775160 15 H 3.508306 4.366638 4.915725 4.851858 2.117575 16 H 2.160988 3.516717 3.887485 4.425929 1.099241 17 H 2.136669 2.665509 2.747360 3.623178 1.097048 18 H 1.091476 2.254526 3.276694 2.654135 2.208918 19 N 1.528245 2.429880 2.582621 3.494448 2.458731 20 H 2.045256 2.353023 1.978350 3.554832 2.755695 21 H 2.162098 3.361907 3.484503 4.420754 2.584165 22 H 2.138225 2.761852 2.977831 3.622861 3.365721 6 7 8 9 10 6 C 0.000000 7 C 1.535955 0.000000 8 H 2.175924 1.096947 0.000000 9 H 2.189546 1.096785 1.773927 0.000000 10 H 2.184731 1.095171 1.772863 1.771772 0.000000 11 C 1.537276 2.535748 2.790764 3.498126 2.788559 12 H 2.176468 2.780471 2.585721 3.793153 3.127380 13 H 2.198279 2.808573 3.162109 3.817474 2.614801 14 H 2.190447 3.497837 3.795059 4.350881 3.803616 15 H 1.100420 2.137314 2.443117 2.516710 3.062559 16 H 2.142465 3.494566 4.296073 3.765821 3.910536 17 H 2.179634 2.820396 3.776638 2.583527 3.293887 18 H 2.843035 3.455533 4.357106 3.993062 3.051910 19 N 3.881813 4.673236 5.709651 4.796017 4.540106 20 H 4.259232 4.881455 5.958167 4.767184 4.810833 21 H 3.992542 5.059201 6.026134 5.247045 5.083428 22 H 4.668583 5.363358 6.391426 5.549544 5.050939 11 12 13 14 15 11 C 0.000000 12 H 1.096800 0.000000 13 H 1.097178 1.764787 0.000000 14 H 1.097128 1.773384 1.774422 0.000000 15 H 2.132643 2.446465 3.068761 2.499750 0.000000 16 H 2.757282 3.713086 3.253179 2.512078 2.368024 17 H 3.507518 4.327459 3.921315 3.765140 2.425632 18 H 2.857311 3.881303 2.336729 3.097862 3.833611 19 N 4.373940 5.460474 4.224914 4.302993 4.551763 20 H 5.037441 6.088627 4.976581 5.054168 4.830226 21 H 4.352500 5.434661 4.360359 4.032022 4.493726 22 H 4.960795 6.046487 4.609936 4.886037 5.436786 16 17 18 19 20 16 H 0.000000 17 H 1.768031 0.000000 18 H 2.647063 3.069109 0.000000 19 N 2.518734 2.789378 2.110178 0.000000 20 H 2.947135 2.664946 2.902535 1.038132 0.000000 21 H 2.188064 2.999463 2.588202 1.028628 1.704003 22 H 3.440214 3.763551 2.340139 1.028081 1.662217 21 22 21 H 0.000000 22 H 1.666928 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575541 0.598195 0.357298 2 6 0 1.454177 -0.718406 0.177529 3 8 0 2.296767 -0.606287 -0.762160 4 8 0 1.251014 -1.678526 0.949160 5 6 0 -0.497462 0.795767 -0.724107 6 6 0 -1.871505 0.112499 -0.485245 7 6 0 -1.807351 -1.421894 -0.459241 8 1 0 -2.818953 -1.846056 -0.452829 9 1 0 -1.281515 -1.816255 -1.337258 10 1 0 -1.285318 -1.780684 0.434152 11 6 0 -2.595818 0.659696 0.755386 12 1 0 -3.619255 0.268119 0.802453 13 1 0 -2.095217 0.366918 1.686771 14 1 0 -2.655224 1.755002 0.733782 15 1 0 -2.478360 0.397558 -1.357823 16 1 0 -0.698652 1.870471 -0.837532 17 1 0 -0.073641 0.442797 -1.672423 18 1 0 0.193416 0.718689 1.372572 19 7 0 1.608886 1.706470 0.158659 20 1 0 2.197037 1.364824 -0.625607 21 1 0 1.201230 2.625690 -0.057969 22 1 0 2.224515 1.810991 0.975376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2185643 1.1156692 0.8987918 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.5006904582 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.68D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.008398 -0.008352 -0.003159 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 294. Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 1220 519. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 432. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-12 for 1433 1401. Error on total polarization charges = 0.00634 SCF Done: E(RB3LYP) = -441.679463208 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0097 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 0.000918802 0.008667218 0.002211253 2 6 -0.000885980 -0.000061116 0.000148382 3 8 -0.003756789 -0.001903448 -0.001028581 4 8 0.003146476 -0.000333941 -0.006847466 5 6 -0.001634513 -0.005735257 0.002565127 6 6 0.001193601 0.000436345 -0.000254972 7 6 -0.001359362 0.000484877 0.000320398 8 1 0.000185808 0.000272198 -0.000351489 9 1 -0.000077978 -0.000178121 -0.000099524 10 1 0.001152023 0.000799991 0.000495508 11 6 -0.000190577 0.000230890 0.000029545 12 1 0.000102216 0.000420721 -0.000087152 13 1 0.000240265 0.000218453 0.000011403 14 1 -0.000113416 -0.000198519 0.000208144 15 1 0.000042444 0.000991397 0.000266120 16 1 0.000147368 0.000706406 0.000183423 17 1 0.000513594 -0.000225613 -0.001299789 18 1 0.000966898 -0.001476906 0.001777040 19 7 -0.001804544 -0.000026947 -0.002714103 20 1 0.000044538 -0.000902847 0.002133673 21 1 -0.000599752 0.000428842 0.003697067 22 1 0.001768879 -0.002614622 -0.001364006 ------------------------------------------------------------------- Cartesian Forces: Max 0.008667218 RMS 0.001978168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008119818 RMS 0.001600879 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.99D-03 DEPred=-3.71D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 1.2000D+00 1.0805D+00 Trust test= 8.06D-01 RLast= 3.60D-01 DXMaxT set to 1.08D+00 ITU= 1 0 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00254 0.00269 0.00273 0.00342 Eigenvalues --- 0.00777 0.03035 0.03439 0.04079 0.04629 Eigenvalues --- 0.04793 0.04944 0.05051 0.05207 0.05319 Eigenvalues --- 0.05435 0.05507 0.05533 0.05938 0.06217 Eigenvalues --- 0.06932 0.08938 0.12657 0.14180 0.15284 Eigenvalues --- 0.15961 0.15971 0.16000 0.16000 0.16003 Eigenvalues --- 0.16011 0.16026 0.16097 0.17555 0.17942 Eigenvalues --- 0.18225 0.21801 0.24388 0.26603 0.28271 Eigenvalues --- 0.28744 0.28788 0.28896 0.30166 0.31617 Eigenvalues --- 0.31873 0.31962 0.31966 0.32059 0.32117 Eigenvalues --- 0.32139 0.32154 0.32177 0.32233 0.32329 Eigenvalues --- 0.32558 0.38439 0.43306 0.59078 0.99762 RFO step: Lambda=-1.76868271D-03 EMin= 1.51365873D-03 Quartic linear search produced a step of -0.02994. Iteration 1 RMS(Cart)= 0.06410760 RMS(Int)= 0.00294682 Iteration 2 RMS(Cart)= 0.00312285 RMS(Int)= 0.00005132 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00005091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01040 -0.00812 0.00038 -0.01270 -0.01232 2.99807 R2 2.90293 0.00035 -0.00081 0.00540 0.00459 2.90752 R3 2.06259 -0.00091 -0.00006 -0.00257 -0.00264 2.05995 R4 2.88796 -0.00361 0.00058 -0.01037 -0.00978 2.87818 R5 2.39447 -0.00424 0.00037 -0.00071 -0.00034 2.39413 R6 2.35915 -0.00667 -0.00080 -0.00901 -0.00981 2.34933 R7 2.93480 -0.00359 -0.00007 -0.00527 -0.00534 2.92946 R8 2.07726 -0.00004 -0.00008 0.00067 0.00059 2.07786 R9 2.07312 0.00002 -0.00020 -0.00043 -0.00064 2.07249 R10 2.90253 -0.00015 0.00001 -0.00090 -0.00089 2.90164 R11 2.90503 -0.00020 0.00008 -0.00126 -0.00118 2.90385 R12 2.07949 -0.00061 -0.00012 -0.00117 -0.00129 2.07820 R13 2.07293 -0.00029 -0.00013 -0.00017 -0.00030 2.07263 R14 2.07262 -0.00016 -0.00012 -0.00083 -0.00096 2.07167 R15 2.06957 -0.00020 0.00008 -0.00221 -0.00213 2.06744 R16 2.07265 -0.00044 -0.00009 -0.00097 -0.00106 2.07159 R17 2.07337 -0.00007 -0.00011 -0.00002 -0.00014 2.07323 R18 2.07327 -0.00025 -0.00010 -0.00056 -0.00066 2.07261 R19 1.96178 0.00067 -0.00051 0.00849 0.00797 1.96976 R20 1.94383 -0.00376 -0.00025 -0.00688 -0.00713 1.93670 R21 1.94279 -0.00333 -0.00028 -0.00553 -0.00581 1.93698 A1 1.99556 -0.00123 -0.00055 0.00008 -0.00071 1.99485 A2 1.97067 -0.00011 0.00024 -0.01288 -0.01283 1.95784 A3 1.78416 0.00003 -0.00053 0.00863 0.00806 1.79223 A4 1.97804 -0.00100 0.00053 -0.01696 -0.01664 1.96139 A5 1.86244 0.00203 0.00036 0.01476 0.01512 1.87756 A6 1.85206 0.00079 -0.00014 0.01310 0.01310 1.86516 A7 1.95770 0.00119 -0.00138 0.01307 0.01159 1.96930 A8 2.06703 -0.00407 0.00057 -0.01233 -0.01185 2.05518 A9 2.25835 0.00290 0.00081 -0.00039 0.00032 2.25867 A10 2.04108 -0.00364 -0.00132 0.00248 0.00110 2.04218 A11 1.90310 0.00007 0.00103 -0.01399 -0.01296 1.89014 A12 1.87265 0.00220 -0.00086 0.01523 0.01437 1.88702 A13 1.85884 0.00212 0.00082 -0.00247 -0.00170 1.85714 A14 1.91049 0.00029 -0.00011 0.00398 0.00383 1.91432 A15 1.87138 -0.00095 0.00055 -0.00655 -0.00594 1.86543 A16 1.98795 -0.00106 -0.00067 0.00442 0.00374 1.99169 A17 1.96534 -0.00042 0.00022 -0.00653 -0.00631 1.95903 A18 1.82553 0.00038 0.00003 -0.00204 -0.00201 1.82352 A19 1.94079 0.00092 -0.00006 0.00080 0.00074 1.94153 A20 1.87050 0.00014 0.00048 -0.00007 0.00041 1.87092 A21 1.86282 0.00011 0.00007 0.00361 0.00367 1.86649 A22 1.92609 -0.00043 -0.00006 -0.00423 -0.00430 1.92179 A23 1.94515 -0.00020 0.00004 -0.00197 -0.00193 1.94322 A24 1.94013 0.00066 -0.00021 0.00692 0.00671 1.94685 A25 1.88365 0.00009 0.00020 -0.00187 -0.00168 1.88197 A26 1.88403 0.00043 -0.00003 0.00648 0.00645 1.89048 A27 1.88254 -0.00055 0.00006 -0.00532 -0.00525 1.87729 A28 1.92538 0.00009 -0.00006 0.00059 0.00053 1.92592 A29 1.95532 -0.00041 0.00000 -0.00205 -0.00205 1.95327 A30 1.94441 0.00027 0.00000 0.00065 0.00065 1.94506 A31 1.86925 0.00020 -0.00001 0.00150 0.00150 1.87075 A32 1.88257 -0.00015 0.00008 -0.00030 -0.00022 1.88235 A33 1.88370 0.00001 -0.00001 -0.00033 -0.00034 1.88336 A34 1.81586 -0.00263 0.00050 -0.02504 -0.02458 1.79128 A35 1.99047 0.00082 0.00004 0.00688 0.00693 1.99740 A36 1.95559 -0.00011 -0.00022 -0.00229 -0.00256 1.95303 A37 1.93855 0.00133 -0.00064 0.01554 0.01494 1.95350 A38 1.86957 0.00095 0.00001 0.00158 0.00145 1.87101 A39 1.88995 -0.00034 0.00028 0.00276 0.00303 1.89299 D1 1.30154 0.00193 0.00050 0.09998 0.10045 1.40199 D2 -1.85433 0.00287 0.00054 0.12350 0.12401 -1.73032 D3 -2.68590 -0.00083 0.00098 0.06266 0.06367 -2.62223 D4 0.44142 0.00011 0.00102 0.08618 0.08723 0.52865 D5 -0.70368 0.00006 0.00062 0.07728 0.07790 -0.62579 D6 2.42363 0.00100 0.00067 0.10080 0.10146 2.52509 D7 1.51535 -0.00168 -0.00241 -0.00614 -0.00852 1.50683 D8 -2.65891 -0.00138 -0.00147 -0.01883 -0.02023 -2.67914 D9 -0.63752 -0.00128 -0.00077 -0.02557 -0.02632 -0.66385 D10 -0.77685 0.00066 -0.00275 0.02932 0.02648 -0.75036 D11 1.33208 0.00096 -0.00181 0.01664 0.01477 1.34685 D12 -2.92971 0.00105 -0.00111 0.00989 0.00868 -2.92104 D13 -2.80894 -0.00103 -0.00312 0.01336 0.01029 -2.79866 D14 -0.70001 -0.00073 -0.00217 0.00067 -0.00143 -0.70144 D15 1.32138 -0.00063 -0.00147 -0.00607 -0.00752 1.31385 D16 0.70664 -0.00084 0.00164 -0.10826 -0.10653 0.60011 D17 2.82124 -0.00050 0.00122 -0.10210 -0.10087 2.72037 D18 -1.30713 -0.00041 0.00145 -0.09486 -0.09341 -1.40054 D19 -1.39389 -0.00033 0.00236 -0.11874 -0.11632 -1.51021 D20 0.72071 0.00000 0.00194 -0.11258 -0.11065 0.61006 D21 2.87553 0.00010 0.00218 -0.10534 -0.10319 2.77233 D22 2.77494 -0.00063 0.00163 -0.11351 -0.11186 2.66307 D23 -1.39365 -0.00029 0.00120 -0.10735 -0.10620 -1.49985 D24 0.76117 -0.00020 0.00144 -0.10011 -0.09874 0.66243 D25 -1.12260 -0.00063 0.00306 -0.05875 -0.05570 -1.17830 D26 1.10800 -0.00063 0.00259 -0.05956 -0.05698 1.05101 D27 3.12403 -0.00049 0.00280 -0.05966 -0.05686 3.06717 D28 3.02849 0.00005 0.00198 -0.04020 -0.03822 2.99028 D29 -1.02409 0.00004 0.00151 -0.04101 -0.03950 -1.06359 D30 0.99194 0.00019 0.00172 -0.04110 -0.03938 0.95256 D31 1.01075 -0.00011 0.00094 -0.03319 -0.03225 0.97850 D32 -3.04184 -0.00012 0.00047 -0.03400 -0.03353 -3.07537 D33 -1.02581 0.00003 0.00068 -0.03409 -0.03341 -1.05921 D34 -2.98009 -0.00019 -0.00029 -0.03532 -0.03562 -3.01571 D35 -0.88746 -0.00049 -0.00005 -0.04178 -0.04182 -0.92928 D36 1.21325 -0.00087 -0.00008 -0.04515 -0.04524 1.16801 D37 1.05993 0.00048 0.00003 -0.03073 -0.03071 1.02922 D38 -3.13062 0.00018 0.00026 -0.03718 -0.03691 3.11565 D39 -1.02992 -0.00020 0.00023 -0.04056 -0.04033 -1.07025 D40 -0.96986 -0.00022 -0.00031 -0.03544 -0.03576 -1.00562 D41 1.12278 -0.00052 -0.00007 -0.04190 -0.04196 1.08082 D42 -3.05971 -0.00090 -0.00011 -0.04527 -0.04538 -3.10508 D43 2.98976 0.00047 0.00010 0.00623 0.00632 2.99608 D44 -1.21274 0.00052 0.00005 0.00718 0.00722 -1.20552 D45 0.89944 0.00043 0.00003 0.00579 0.00581 0.90525 D46 -1.03820 -0.00054 -0.00069 0.00748 0.00679 -1.03142 D47 1.04248 -0.00050 -0.00074 0.00843 0.00769 1.05017 D48 -3.12853 -0.00058 -0.00075 0.00703 0.00628 -3.12225 D49 0.99630 0.00017 -0.00010 0.00992 0.00983 1.00613 D50 3.07698 0.00021 -0.00015 0.01088 0.01073 3.08771 D51 -1.09403 0.00013 -0.00016 0.00948 0.00932 -1.08470 Item Value Threshold Converged? Maximum Force 0.008120 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.243884 0.001800 NO RMS Displacement 0.063986 0.001200 NO Predicted change in Energy=-1.088913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038004 -0.026202 0.081563 2 6 0 0.396593 0.251392 1.601884 3 8 0 1.380868 1.037152 1.739272 4 8 0 -0.288865 -0.314587 2.471019 5 6 0 0.934082 -1.075690 -0.598800 6 6 0 0.517705 -2.561258 -0.447640 7 6 0 0.637956 -3.103986 0.983684 8 1 0 0.452653 -4.184957 0.993920 9 1 0 1.640255 -2.931362 1.392862 10 1 0 -0.080095 -2.625673 1.656402 11 6 0 -0.876345 -2.837038 -1.032333 12 1 0 -1.078390 -3.914430 -1.044188 13 1 0 -1.669697 -2.364944 -0.439578 14 1 0 -0.959547 -2.468023 -2.061814 15 1 0 1.239778 -3.113559 -1.066505 16 1 0 0.952263 -0.866532 -1.678125 17 1 0 1.958229 -0.939835 -0.230774 18 1 0 -1.023084 -0.231972 -0.059960 19 7 0 0.319641 1.316876 -0.579162 20 1 0 1.133432 1.673018 -0.033818 21 1 0 0.525461 1.261464 -1.581609 22 1 0 -0.450409 1.979348 -0.442067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586512 0.000000 3 O 2.383695 1.266921 0.000000 4 O 2.428890 1.243214 2.269506 0.000000 5 C 1.538595 2.625462 3.182813 3.390968 0.000000 6 C 2.633758 3.482272 4.298394 3.770499 1.550204 7 C 3.262901 3.420379 4.274559 3.294224 2.589581 8 H 4.277800 4.478164 5.356076 4.208496 3.526482 9 H 3.567446 3.423493 3.992040 3.425119 2.812280 10 H 3.041597 2.916798 3.944308 2.459331 2.918379 11 C 3.158734 4.254160 5.271257 4.356762 2.562800 12 H 4.199044 5.150859 6.189811 5.093025 3.508114 13 H 2.942370 3.909263 5.062370 3.818669 2.909844 14 H 3.398774 4.759939 5.675566 5.062971 2.768543 15 H 3.506294 4.376546 5.012054 4.762885 2.113081 16 H 2.153724 3.509556 3.935266 4.365826 1.099554 17 H 2.149313 2.686329 2.850071 3.569321 1.096712 18 H 1.090081 2.238493 3.259892 2.636619 2.198341 19 N 1.523068 2.428608 2.565070 3.512200 2.470282 20 H 2.025000 2.288989 1.899842 3.499673 2.813244 21 H 2.159130 3.342376 3.436610 4.423896 2.568107 22 H 2.129546 2.807308 2.999925 3.711375 3.357772 6 7 8 9 10 6 C 0.000000 7 C 1.535481 0.000000 8 H 2.172263 1.096786 0.000000 9 H 2.187360 1.096279 1.772301 0.000000 10 H 2.188266 1.094043 1.775970 1.767060 0.000000 11 C 1.536650 2.535487 2.772873 3.496247 2.812114 12 H 2.175882 2.777576 2.563428 3.781093 3.154468 13 H 2.196208 2.810182 3.141932 3.825500 2.643472 14 H 2.190096 3.497359 3.778847 4.348383 3.824057 15 H 1.099736 2.136716 2.452103 2.498412 3.065015 16 H 2.138932 3.491448 4.289682 3.764016 3.908888 17 H 2.179715 2.810974 3.781197 2.589108 3.249346 18 H 2.819556 3.478033 4.349087 4.060883 3.092722 19 N 3.885415 4.699769 5.723849 4.866253 4.549860 20 H 4.298775 4.909234 5.986283 4.846917 4.775797 21 H 3.987374 5.064636 6.025127 5.260231 5.095218 22 H 4.642669 5.390509 6.393452 5.643838 5.074142 11 12 13 14 15 11 C 0.000000 12 H 1.096237 0.000000 13 H 1.097106 1.765250 0.000000 14 H 1.096779 1.772507 1.773862 0.000000 15 H 2.134387 2.452712 3.068959 2.498877 0.000000 16 H 2.764733 3.716869 3.264033 2.523293 2.346459 17 H 3.503810 4.327923 3.903381 3.768486 2.437149 18 H 2.784495 3.812121 2.260926 3.001896 3.799634 19 N 4.346349 5.434823 4.187212 4.261460 4.551144 20 H 5.037544 6.093652 4.932273 5.063749 4.897864 21 H 4.366290 5.445278 4.390193 4.042885 4.462780 22 H 4.871079 5.957645 4.512155 4.760452 5.402254 16 17 18 19 20 16 H 0.000000 17 H 1.764133 0.000000 18 H 2.631182 3.068953 0.000000 19 N 2.524916 2.810532 2.114571 0.000000 20 H 3.030823 2.747013 2.877539 1.042350 0.000000 21 H 2.172520 2.953523 2.635101 1.024857 1.713086 22 H 3.405049 3.790489 2.316009 1.025007 1.664048 21 22 21 H 0.000000 22 H 1.663200 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594627 0.602602 0.337332 2 6 0 1.430384 -0.738413 0.195180 3 8 0 2.350651 -0.654613 -0.671525 4 8 0 1.105811 -1.701493 0.911218 5 6 0 -0.481647 0.795550 -0.745110 6 6 0 -1.867220 0.151707 -0.482840 7 6 0 -1.857456 -1.383714 -0.492343 8 1 0 -2.882883 -1.767747 -0.429441 9 1 0 -1.408738 -1.774078 -1.413264 10 1 0 -1.286992 -1.787100 0.349549 11 6 0 -2.529782 0.696354 0.792177 12 1 0 -3.561993 0.335358 0.869374 13 1 0 -2.003798 0.370529 1.698168 14 1 0 -2.556099 1.792817 0.793376 15 1 0 -2.487032 0.478145 -1.330596 16 1 0 -0.658456 1.873842 -0.867766 17 1 0 -0.078028 0.428742 -1.696593 18 1 0 0.199132 0.736152 1.344320 19 7 0 1.652117 1.679214 0.131523 20 1 0 2.290310 1.241374 -0.566688 21 1 0 1.284279 2.577685 -0.196773 22 1 0 2.200348 1.844112 0.981753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2333490 1.1256456 0.9022693 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.6105237737 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.67D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000423 0.002240 0.012684 Ang= 1.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7394700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 5.86D-15 for 1519 1071. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-13 for 1229 1214. Error on total polarization charges = 0.00638 SCF Done: E(RB3LYP) = -441.680803141 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0096 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 0.000677552 0.005548004 0.001894020 2 6 0.001593361 -0.000827624 -0.003184157 3 8 -0.002485622 0.000026365 -0.001672484 4 8 -0.000607189 -0.001236839 -0.000373742 5 6 -0.001351082 -0.002710801 0.000885157 6 6 0.000309461 0.000596950 0.000187313 7 6 -0.000613151 -0.000177154 0.000452235 8 1 0.000144057 0.000050631 -0.000099663 9 1 0.000544722 -0.000055727 -0.000145061 10 1 0.000241172 0.000606367 -0.000248342 11 6 -0.000275745 -0.000126853 0.000052795 12 1 -0.000022720 0.000126577 -0.000075114 13 1 0.000152152 -0.000313280 -0.000042270 14 1 -0.000122847 -0.000036427 -0.000030518 15 1 0.000079333 0.000360431 0.000113944 16 1 0.000310665 0.000297793 0.000084222 17 1 0.000589800 0.000080951 -0.000386188 18 1 0.000200619 -0.000459672 0.001168921 19 7 -0.001285391 -0.001032568 0.000259789 20 1 0.001483570 -0.000282929 0.001247342 21 1 -0.000057196 0.000490881 0.001024376 22 1 0.000494480 -0.000925077 -0.001112576 ------------------------------------------------------------------- Cartesian Forces: Max 0.005548004 RMS 0.001128667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005697765 RMS 0.000821592 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.34D-03 DEPred=-1.09D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 1.8173D+00 1.3126D+00 Trust test= 1.23D+00 RLast= 4.38D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00256 0.00270 0.00275 0.00344 Eigenvalues --- 0.00671 0.03070 0.03462 0.03927 0.04607 Eigenvalues --- 0.04760 0.04957 0.05026 0.05121 0.05332 Eigenvalues --- 0.05398 0.05505 0.05534 0.05933 0.06289 Eigenvalues --- 0.07202 0.08960 0.12534 0.14040 0.15385 Eigenvalues --- 0.15858 0.15985 0.16000 0.16003 0.16004 Eigenvalues --- 0.16020 0.16063 0.16256 0.17703 0.18009 Eigenvalues --- 0.18303 0.21266 0.24467 0.26633 0.28013 Eigenvalues --- 0.28694 0.28785 0.28935 0.30095 0.31560 Eigenvalues --- 0.31652 0.31899 0.31966 0.32038 0.32109 Eigenvalues --- 0.32137 0.32152 0.32177 0.32247 0.32266 Eigenvalues --- 0.32601 0.37163 0.41288 0.61611 0.98829 RFO step: Lambda=-1.64034904D-03 EMin= 1.19904198D-03 Quartic linear search produced a step of 1.22139. Iteration 1 RMS(Cart)= 0.12465038 RMS(Int)= 0.01970989 Iteration 2 RMS(Cart)= 0.02350802 RMS(Int)= 0.00069559 Iteration 3 RMS(Cart)= 0.00071550 RMS(Int)= 0.00013474 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00013474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99807 -0.00570 -0.01505 -0.00459 -0.01964 2.97843 R2 2.90752 0.00049 0.00561 0.00838 0.01398 2.92151 R3 2.05995 -0.00027 -0.00322 0.00030 -0.00292 2.05703 R4 2.87818 -0.00203 -0.01195 -0.00520 -0.01715 2.86103 R5 2.39413 -0.00209 -0.00041 0.00536 0.00495 2.39909 R6 2.34933 0.00063 -0.01199 0.00979 -0.00220 2.34714 R7 2.92946 -0.00108 -0.00652 0.00553 -0.00099 2.92847 R8 2.07786 -0.00002 0.00072 0.00003 0.00076 2.07861 R9 2.07249 0.00043 -0.00078 0.00242 0.00164 2.07413 R10 2.90164 -0.00017 -0.00109 -0.00107 -0.00216 2.89948 R11 2.90385 0.00038 -0.00144 0.00227 0.00083 2.90468 R12 2.07820 -0.00020 -0.00158 0.00073 -0.00085 2.07735 R13 2.07263 -0.00007 -0.00037 0.00040 0.00003 2.07266 R14 2.07167 0.00042 -0.00117 0.00300 0.00183 2.07350 R15 2.06744 -0.00004 -0.00260 -0.00058 -0.00318 2.06426 R16 2.07159 -0.00013 -0.00130 0.00040 -0.00090 2.07069 R17 2.07323 -0.00026 -0.00017 -0.00132 -0.00148 2.07175 R18 2.07261 0.00003 -0.00080 0.00067 -0.00014 2.07248 R19 1.96976 0.00173 0.00974 0.01630 0.02603 1.99579 R20 1.93670 -0.00104 -0.00870 0.00488 -0.00382 1.93288 R21 1.93698 -0.00113 -0.00709 0.00353 -0.00356 1.93342 A1 1.99485 -0.00034 -0.00087 -0.00387 -0.00509 1.98976 A2 1.95784 -0.00019 -0.01567 0.00516 -0.01085 1.94699 A3 1.79223 -0.00043 0.00985 -0.01846 -0.00856 1.78366 A4 1.96139 -0.00038 -0.02033 0.00839 -0.01258 1.94882 A5 1.87756 0.00057 0.01847 -0.00965 0.00876 1.88632 A6 1.86516 0.00093 0.01600 0.01672 0.03294 1.89811 A7 1.96930 -0.00144 0.01416 -0.01620 -0.00216 1.96713 A8 2.05518 -0.00061 -0.01447 0.01812 0.00351 2.05869 A9 2.25867 0.00206 0.00039 -0.00170 -0.00144 2.25723 A10 2.04218 -0.00046 0.00135 0.02159 0.02269 2.06487 A11 1.89014 -0.00020 -0.01583 -0.00227 -0.01796 1.87217 A12 1.88702 0.00051 0.01755 -0.00546 0.01177 1.89879 A13 1.85714 0.00073 -0.00208 -0.00415 -0.00614 1.85100 A14 1.91432 -0.00027 0.00468 -0.00456 -0.00041 1.91392 A15 1.86543 -0.00032 -0.00726 -0.00745 -0.01461 1.85082 A16 1.99169 -0.00091 0.00457 0.00299 0.00751 1.99921 A17 1.95903 0.00063 -0.00771 0.01201 0.00424 1.96327 A18 1.82352 0.00001 -0.00246 -0.00800 -0.01043 1.81309 A19 1.94153 0.00022 0.00091 0.00269 0.00353 1.94507 A20 1.87092 0.00021 0.00050 -0.00596 -0.00543 1.86549 A21 1.86649 -0.00016 0.00448 -0.00623 -0.00175 1.86474 A22 1.92179 0.00009 -0.00525 0.00348 -0.00179 1.92000 A23 1.94322 -0.00032 -0.00236 -0.00242 -0.00480 1.93841 A24 1.94685 -0.00053 0.00820 -0.00961 -0.00142 1.94543 A25 1.88197 0.00005 -0.00206 -0.00060 -0.00270 1.87927 A26 1.89048 0.00045 0.00788 0.00443 0.01230 1.90278 A27 1.87729 0.00030 -0.00641 0.00519 -0.00123 1.87606 A28 1.92592 0.00006 0.00065 -0.00092 -0.00027 1.92565 A29 1.95327 0.00000 -0.00251 0.00349 0.00099 1.95426 A30 1.94506 0.00019 0.00080 0.00096 0.00175 1.94682 A31 1.87075 -0.00011 0.00183 -0.00423 -0.00241 1.86834 A32 1.88235 -0.00013 -0.00027 -0.00069 -0.00095 1.88140 A33 1.88336 -0.00004 -0.00041 0.00109 0.00067 1.88404 A34 1.79128 -0.00134 -0.03002 -0.02783 -0.05796 1.73332 A35 1.99740 0.00064 0.00847 0.00484 0.01324 2.01064 A36 1.95303 0.00032 -0.00313 0.01033 0.00698 1.96001 A37 1.95350 0.00022 0.01825 0.00476 0.02310 1.97660 A38 1.87101 0.00074 0.00177 0.00902 0.01044 1.88145 A39 1.89299 -0.00056 0.00370 -0.00135 0.00218 1.89517 D1 1.40199 0.00156 0.12269 0.14905 0.27172 1.67371 D2 -1.73032 0.00084 0.15147 0.12700 0.27844 -1.45188 D3 -2.62223 0.00054 0.07776 0.16221 0.24001 -2.38222 D4 0.52865 -0.00018 0.10654 0.14016 0.24673 0.77538 D5 -0.62579 0.00130 0.09514 0.17375 0.26888 -0.35691 D6 2.52509 0.00058 0.12392 0.15169 0.27560 2.80069 D7 1.50683 -0.00076 -0.01040 0.02842 0.01826 1.52509 D8 -2.67914 -0.00027 -0.02471 0.03586 0.01126 -2.66788 D9 -0.66385 -0.00048 -0.03215 0.02307 -0.00913 -0.67298 D10 -0.75036 0.00016 0.03235 0.01686 0.04914 -0.70123 D11 1.34685 0.00065 0.01804 0.02429 0.04214 1.38899 D12 -2.92104 0.00044 0.01060 0.01151 0.02174 -2.89929 D13 -2.79866 -0.00111 0.01256 -0.00230 0.01051 -2.78815 D14 -0.70144 -0.00062 -0.00174 0.00514 0.00351 -0.69793 D15 1.31385 -0.00083 -0.00919 -0.00765 -0.01688 1.29697 D16 0.60011 -0.00009 -0.13012 -0.09130 -0.22124 0.37887 D17 2.72037 -0.00037 -0.12320 -0.10150 -0.22472 2.49566 D18 -1.40054 -0.00036 -0.11409 -0.09105 -0.20515 -1.60569 D19 -1.51021 0.00025 -0.14207 -0.07320 -0.21502 -1.72523 D20 0.61006 -0.00003 -0.13515 -0.08341 -0.21850 0.39156 D21 2.77233 -0.00002 -0.12604 -0.07296 -0.19893 2.57340 D22 2.66307 -0.00011 -0.13663 -0.08708 -0.22375 2.43932 D23 -1.49985 -0.00040 -0.12971 -0.09728 -0.22723 -1.72707 D24 0.66243 -0.00039 -0.12060 -0.08683 -0.20766 0.45476 D25 -1.17830 -0.00024 -0.06803 -0.06789 -0.13595 -1.31425 D26 1.05101 -0.00016 -0.06960 -0.05096 -0.12057 0.93045 D27 3.06717 -0.00004 -0.06944 -0.05716 -0.12662 2.94056 D28 2.99028 -0.00025 -0.04668 -0.07582 -0.12250 2.86777 D29 -1.06359 -0.00017 -0.04825 -0.05889 -0.10712 -1.17071 D30 0.95256 -0.00004 -0.04810 -0.06509 -0.11317 0.83940 D31 0.97850 -0.00013 -0.03939 -0.06262 -0.10201 0.87648 D32 -3.07537 -0.00005 -0.04096 -0.04568 -0.08663 3.12118 D33 -1.05921 0.00007 -0.04080 -0.05189 -0.09268 -1.15189 D34 -3.01571 0.00020 -0.04350 0.00685 -0.03665 -3.05236 D35 -0.92928 0.00011 -0.05108 0.00683 -0.04424 -0.97351 D36 1.16801 -0.00009 -0.05526 0.00523 -0.05001 1.11799 D37 1.02922 -0.00010 -0.03751 -0.01468 -0.05220 0.97702 D38 3.11565 -0.00019 -0.04509 -0.01470 -0.05979 3.05586 D39 -1.07025 -0.00038 -0.04926 -0.01630 -0.06557 -1.13581 D40 -1.00562 -0.00016 -0.04367 -0.00513 -0.04881 -1.05442 D41 1.08082 -0.00024 -0.05125 -0.00515 -0.05639 1.02442 D42 -3.10508 -0.00044 -0.05542 -0.00675 -0.06217 3.11593 D43 2.99608 0.00023 0.00772 -0.02855 -0.02084 2.97524 D44 -1.20552 0.00014 0.00882 -0.03222 -0.02341 -1.22892 D45 0.90525 0.00023 0.00710 -0.02770 -0.02061 0.88465 D46 -1.03142 -0.00029 0.00829 -0.01215 -0.00386 -1.03528 D47 1.05017 -0.00039 0.00939 -0.01582 -0.00643 1.04374 D48 -3.12225 -0.00030 0.00767 -0.01130 -0.00363 -3.12588 D49 1.00613 -0.00001 0.01200 -0.02152 -0.00951 0.99661 D50 3.08771 -0.00011 0.01311 -0.02520 -0.01208 3.07563 D51 -1.08470 -0.00002 0.01139 -0.02067 -0.00928 -1.09398 Item Value Threshold Converged? Maximum Force 0.005698 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.554088 0.001800 NO RMS Displacement 0.134718 0.001200 NO Predicted change in Energy=-1.244547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030184 0.001504 0.047360 2 6 0 0.322864 0.299385 1.567146 3 8 0 1.097002 1.292032 1.731763 4 8 0 -0.195014 -0.444355 2.416465 5 6 0 0.939599 -1.087610 -0.566556 6 6 0 0.499377 -2.568262 -0.442552 7 6 0 0.695727 -3.176956 0.952126 8 1 0 0.447666 -4.245179 0.933681 9 1 0 1.738509 -3.082731 1.280269 10 1 0 0.070862 -2.679164 1.697106 11 6 0 -0.928127 -2.802659 -0.962101 12 1 0 -1.141981 -3.875965 -1.016666 13 1 0 -1.682748 -2.357673 -0.302970 14 1 0 -1.065624 -2.382048 -1.965570 15 1 0 1.177643 -3.102927 -1.122644 16 1 0 1.013750 -0.881554 -1.644490 17 1 0 1.954016 -0.969075 -0.164567 18 1 0 -1.023539 -0.212294 -0.122542 19 7 0 0.370755 1.322687 -0.608883 20 1 0 1.004402 1.724390 0.134441 21 1 0 0.818672 1.250951 -1.525626 22 1 0 -0.443507 1.936707 -0.690958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576117 0.000000 3 O 2.375032 1.269542 0.000000 4 O 2.421190 1.242051 2.270058 0.000000 5 C 1.545995 2.618550 3.312060 3.255694 0.000000 6 C 2.657791 3.506201 4.470646 3.628656 1.549678 7 C 3.371077 3.549961 4.554198 3.225650 2.594463 8 H 4.358230 4.590198 5.631988 4.130127 3.530291 9 H 3.735096 3.677643 4.444540 3.462727 2.833642 10 H 3.147904 2.992014 4.101776 2.362740 2.900330 11 C 3.130607 4.193417 5.303258 4.184944 2.566369 12 H 4.188184 5.124003 6.266985 4.945612 3.508632 13 H 2.936423 3.818346 5.018714 3.642727 2.925618 14 H 3.306660 4.647372 5.643233 4.869789 2.766537 15 H 3.510422 4.420559 5.241164 4.634381 2.104139 16 H 2.146986 3.490924 4.016278 4.259532 1.099954 17 H 2.165194 2.696011 3.072970 3.399322 1.097582 18 H 1.088535 2.220284 3.193452 2.680832 2.194821 19 N 1.513991 2.405108 2.450918 3.548981 2.476874 20 H 1.981166 2.132552 1.657391 3.368930 2.898782 21 H 2.158035 3.273613 3.269516 4.409275 2.530475 22 H 2.124737 2.892608 2.942507 3.922663 3.327906 6 7 8 9 10 6 C 0.000000 7 C 1.534337 0.000000 8 H 2.169964 1.096802 0.000000 9 H 2.183630 1.097247 1.771352 0.000000 10 H 2.184963 1.092359 1.782471 1.765692 0.000000 11 C 1.537088 2.537965 2.750938 3.495371 2.843346 12 H 2.175718 2.782432 2.543059 3.768602 3.204353 13 H 2.196702 2.811340 3.103329 3.838926 2.679330 14 H 2.191685 3.499598 3.763902 4.346216 3.846437 15 H 1.099289 2.131289 2.462942 2.467584 3.058681 16 H 2.134061 3.480291 4.275675 3.731578 3.909822 17 H 2.179598 2.775795 3.769364 2.569346 3.152222 18 H 2.823520 3.591658 4.420884 4.223292 3.254886 19 N 3.896626 4.773798 5.778110 4.984712 4.628427 20 H 4.360600 4.978663 6.048512 4.996023 4.764946 21 H 3.982635 5.075503 6.032684 5.244039 5.137220 22 H 4.609282 5.490641 6.453632 5.817361 5.222422 11 12 13 14 15 11 C 0.000000 12 H 1.095763 0.000000 13 H 1.096321 1.762669 0.000000 14 H 1.096708 1.771450 1.773605 0.000000 15 H 2.133121 2.447341 3.067427 2.502486 0.000000 16 H 2.815525 3.742704 3.354057 2.584254 2.287724 17 H 3.507825 4.331429 3.895306 3.789238 2.464546 18 H 2.724693 3.773058 2.251613 2.847166 3.768443 19 N 4.339393 5.429607 4.225577 4.198671 4.527811 20 H 5.042939 6.107043 4.906662 5.055480 4.991318 21 H 4.449789 5.512573 4.557867 4.116164 4.387198 22 H 4.771789 5.863541 4.486419 4.545692 5.311534 16 17 18 19 20 16 H 0.000000 17 H 1.755543 0.000000 18 H 2.629597 3.072509 0.000000 19 N 2.518849 2.820692 2.129964 0.000000 20 H 3.155253 2.871571 2.815906 1.056127 0.000000 21 H 2.144705 2.840774 2.739247 1.022836 1.736220 22 H 3.312917 3.803784 2.297334 1.023122 1.680119 21 22 21 H 0.000000 22 H 1.661334 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636787 0.598011 0.316078 2 6 0 1.412368 -0.770552 0.217814 3 8 0 2.497357 -0.673286 -0.434162 4 8 0 0.899890 -1.769632 0.748753 5 6 0 -0.463593 0.775655 -0.755231 6 6 0 -1.881245 0.229075 -0.450245 7 6 0 -2.012447 -1.296072 -0.554647 8 1 0 -3.058971 -1.593138 -0.414954 9 1 0 -1.693943 -1.652581 -1.542275 10 1 0 -1.395997 -1.802323 0.191644 11 6 0 -2.438073 0.750977 0.883997 12 1 0 -3.495984 0.484104 0.985488 13 1 0 -1.913639 0.318968 1.744378 14 1 0 -2.359597 1.842651 0.953692 15 1 0 -2.506337 0.658528 -1.246025 16 1 0 -0.583835 1.855950 -0.923769 17 1 0 -0.103443 0.358766 -1.704537 18 1 0 0.251483 0.768145 1.319823 19 7 0 1.731045 1.606508 0.037328 20 1 0 2.413882 0.981587 -0.471211 21 1 0 1.443526 2.420789 -0.510825 22 1 0 2.184789 1.933777 0.893945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3119680 1.1096253 0.8864868 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0922929916 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.66D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.004076 0.000811 0.021616 Ang= -2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7574763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 1504 1095. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 131. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-13 for 1428 1415. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -441.681279609 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0094 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 0.004520362 -0.000576946 0.000510883 2 6 -0.001460885 -0.003229020 -0.001595547 3 8 0.001496956 0.000158432 0.005901688 4 8 0.000078019 0.001106133 0.000050473 5 6 -0.000915524 -0.000262568 -0.001318049 6 6 -0.000126825 0.000063512 -0.000279181 7 6 0.000645025 0.000266845 0.000546423 8 1 -0.000061293 -0.000018068 0.000310421 9 1 0.000145984 -0.000025069 -0.000251249 10 1 -0.000773459 0.000351125 -0.000097098 11 6 0.000123261 -0.000000600 0.000113922 12 1 0.000172562 -0.000160079 -0.000189850 13 1 0.000043658 0.000112269 0.000415404 14 1 -0.000115714 0.000144462 -0.000087753 15 1 0.000023042 -0.000318062 -0.000134079 16 1 -0.000556673 0.000122988 0.000307349 17 1 0.000070875 -0.000076016 0.000456775 18 1 -0.000639754 0.000703242 -0.000115221 19 7 -0.006747807 -0.001634548 -0.006512568 20 1 0.004189637 0.003827471 0.002999430 21 1 -0.000318491 -0.000305124 0.000194524 22 1 0.000207046 -0.000250381 -0.001226697 ------------------------------------------------------------------- Cartesian Forces: Max 0.006747807 RMS 0.001803159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008668238 RMS 0.001741890 Search for a local minimum. Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.76D-04 DEPred=-1.24D-03 R= 3.83D-01 Trust test= 3.83D-01 RLast= 9.98D-01 DXMaxT set to 1.31D+00 ITU= 0 1 1 0 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00266 0.00273 0.00295 0.00341 Eigenvalues --- 0.00666 0.02979 0.03366 0.03759 0.04774 Eigenvalues --- 0.04869 0.04924 0.05007 0.05308 0.05382 Eigenvalues --- 0.05480 0.05514 0.05587 0.05948 0.06473 Eigenvalues --- 0.07289 0.09201 0.12644 0.13996 0.15832 Eigenvalues --- 0.15938 0.15984 0.16000 0.16003 0.16008 Eigenvalues --- 0.16039 0.16133 0.16273 0.18146 0.18340 Eigenvalues --- 0.19256 0.21079 0.25261 0.26626 0.28200 Eigenvalues --- 0.28753 0.28789 0.30069 0.30178 0.31593 Eigenvalues --- 0.31730 0.31926 0.31968 0.32055 0.32123 Eigenvalues --- 0.32146 0.32164 0.32181 0.32263 0.32498 Eigenvalues --- 0.33821 0.39258 0.43176 0.61939 0.99194 RFO step: Lambda=-1.08000293D-03 EMin= 1.30758528D-03 Quartic linear search produced a step of -0.35729. Iteration 1 RMS(Cart)= 0.06325032 RMS(Int)= 0.00184340 Iteration 2 RMS(Cart)= 0.00240749 RMS(Int)= 0.00008813 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00008812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97843 0.00385 0.00702 -0.01397 -0.00695 2.97148 R2 2.92151 -0.00086 -0.00500 0.00397 -0.00103 2.92048 R3 2.05703 0.00050 0.00104 -0.00179 -0.00075 2.05628 R4 2.86103 0.00280 0.00613 -0.00742 -0.00129 2.85973 R5 2.39909 0.00181 -0.00177 -0.00028 -0.00205 2.39703 R6 2.34714 -0.00066 0.00079 0.00090 0.00169 2.34882 R7 2.92847 -0.00038 0.00036 -0.00179 -0.00144 2.92703 R8 2.07861 -0.00032 -0.00027 -0.00010 -0.00037 2.07825 R9 2.07413 0.00022 -0.00059 0.00128 0.00069 2.07482 R10 2.89948 0.00024 0.00077 -0.00087 -0.00009 2.89938 R11 2.90468 -0.00030 -0.00030 0.00084 0.00054 2.90522 R12 2.07735 0.00025 0.00030 -0.00092 -0.00061 2.07674 R13 2.07266 0.00003 -0.00001 -0.00034 -0.00035 2.07231 R14 2.07350 0.00006 -0.00065 0.00088 0.00023 2.07373 R15 2.06426 0.00054 0.00114 -0.00152 -0.00039 2.06387 R16 2.07069 0.00013 0.00032 -0.00095 -0.00063 2.07006 R17 2.07175 0.00027 0.00053 -0.00117 -0.00064 2.07110 R18 2.07248 0.00015 0.00005 -0.00013 -0.00008 2.07239 R19 1.99579 0.00608 -0.00930 0.02195 0.01265 2.00844 R20 1.93288 -0.00029 0.00137 -0.00514 -0.00377 1.92911 R21 1.93342 -0.00022 0.00127 -0.00494 -0.00367 1.92975 A1 1.98976 -0.00248 0.00182 0.00311 0.00436 1.99412 A2 1.94699 -0.00168 0.00388 -0.02596 -0.02200 1.92499 A3 1.78366 0.00694 0.00306 0.03174 0.03461 1.81827 A4 1.94882 0.00153 0.00449 -0.01712 -0.01254 1.93627 A5 1.88632 -0.00148 -0.00313 0.01267 0.00919 1.89551 A6 1.89811 -0.00252 -0.01177 0.00157 -0.00998 1.88813 A7 1.96713 0.00867 0.00077 0.02100 0.02177 1.98890 A8 2.05869 -0.00356 -0.00126 -0.01322 -0.01448 2.04421 A9 2.25723 -0.00511 0.00051 -0.00773 -0.00721 2.25001 A10 2.06487 -0.00138 -0.00811 0.00642 -0.00165 2.06322 A11 1.87217 0.00012 0.00642 -0.00753 -0.00116 1.87101 A12 1.89879 0.00044 -0.00421 0.00294 -0.00120 1.89760 A13 1.85100 0.00091 0.00219 0.00720 0.00935 1.86035 A14 1.91392 0.00000 0.00015 -0.00627 -0.00599 1.90793 A15 1.85082 0.00004 0.00522 -0.00382 0.00140 1.85223 A16 1.99921 -0.00119 -0.00268 -0.00074 -0.00340 1.99580 A17 1.96327 0.00061 -0.00152 0.00454 0.00305 1.96632 A18 1.81309 0.00029 0.00373 -0.00499 -0.00128 1.81181 A19 1.94507 0.00017 -0.00126 0.00006 -0.00117 1.94389 A20 1.86549 0.00040 0.00194 -0.00073 0.00120 1.86668 A21 1.86474 -0.00022 0.00062 0.00132 0.00193 1.86668 A22 1.92000 0.00058 0.00064 -0.00040 0.00025 1.92025 A23 1.93841 -0.00021 0.00172 -0.00381 -0.00209 1.93632 A24 1.94543 -0.00086 0.00051 -0.00400 -0.00349 1.94193 A25 1.87927 -0.00006 0.00096 -0.00031 0.00066 1.87993 A26 1.90278 0.00000 -0.00440 0.00679 0.00239 1.90518 A27 1.87606 0.00057 0.00044 0.00209 0.00253 1.87859 A28 1.92565 -0.00012 0.00010 -0.00052 -0.00042 1.92523 A29 1.95426 -0.00045 -0.00035 -0.00196 -0.00232 1.95194 A30 1.94682 0.00021 -0.00063 0.00306 0.00244 1.94925 A31 1.86834 0.00027 0.00086 -0.00100 -0.00014 1.86820 A32 1.88140 -0.00001 0.00034 -0.00067 -0.00033 1.88107 A33 1.88404 0.00013 -0.00024 0.00099 0.00075 1.88479 A34 1.73332 0.00314 0.02071 -0.00500 0.01571 1.74903 A35 2.01064 -0.00128 -0.00473 0.00024 -0.00448 2.00616 A36 1.96001 0.00048 -0.00249 0.00136 -0.00112 1.95889 A37 1.97660 -0.00106 -0.00825 -0.00015 -0.00841 1.96819 A38 1.88145 -0.00073 -0.00373 0.01069 0.00696 1.88842 A39 1.89517 -0.00036 -0.00078 -0.00586 -0.00662 1.88855 D1 1.67371 0.00027 -0.09708 0.07726 -0.01977 1.65394 D2 -1.45188 0.00046 -0.09948 0.07385 -0.02558 -1.47746 D3 -2.38222 -0.00115 -0.08575 0.03373 -0.05190 -2.43412 D4 0.77538 -0.00097 -0.08815 0.03032 -0.05771 0.71767 D5 -0.35691 -0.00102 -0.09607 0.04160 -0.05464 -0.41155 D6 2.80069 -0.00083 -0.09847 0.03819 -0.06045 2.74024 D7 1.52509 -0.00378 -0.00652 -0.09968 -0.10625 1.41884 D8 -2.66788 -0.00341 -0.00402 -0.09194 -0.09596 -2.76384 D9 -0.67298 -0.00307 0.00326 -0.09881 -0.09551 -0.76849 D10 -0.70123 -0.00070 -0.01756 -0.05157 -0.06913 -0.77036 D11 1.38899 -0.00033 -0.01506 -0.04383 -0.05884 1.33015 D12 -2.89929 0.00001 -0.00777 -0.05070 -0.05839 -2.95768 D13 -2.78815 0.00243 -0.00376 -0.05135 -0.05518 -2.84333 D14 -0.69793 0.00281 -0.00126 -0.04361 -0.04489 -0.74282 D15 1.29697 0.00314 0.00603 -0.05048 -0.04444 1.25253 D16 0.37887 0.00000 0.07905 -0.06835 0.01083 0.38969 D17 2.49566 0.00017 0.08029 -0.07168 0.00875 2.50441 D18 -1.60569 -0.00097 0.07330 -0.07841 -0.00498 -1.61067 D19 -1.72523 -0.00002 0.07683 -0.09360 -0.01697 -1.74220 D20 0.39156 0.00014 0.07807 -0.09693 -0.01904 0.37252 D21 2.57340 -0.00100 0.07108 -0.10366 -0.03278 2.54062 D22 2.43932 0.00049 0.07994 -0.08138 -0.00139 2.43793 D23 -1.72707 0.00066 0.08119 -0.08470 -0.00346 -1.73053 D24 0.45476 -0.00048 0.07420 -0.09144 -0.01719 0.43757 D25 -1.31425 0.00031 0.04857 -0.04533 0.00326 -1.31100 D26 0.93045 0.00004 0.04308 -0.04174 0.00134 0.93178 D27 2.94056 0.00024 0.04524 -0.04093 0.00431 2.94487 D28 2.86777 0.00032 0.04377 -0.04535 -0.00159 2.86619 D29 -1.17071 0.00005 0.03827 -0.04177 -0.00351 -1.17422 D30 0.83940 0.00025 0.04043 -0.04095 -0.00053 0.83886 D31 0.87648 -0.00021 0.03645 -0.04167 -0.00520 0.87128 D32 3.12118 -0.00047 0.03095 -0.03808 -0.00713 3.11406 D33 -1.15189 -0.00028 0.03311 -0.03727 -0.00415 -1.15604 D34 -3.05236 -0.00010 0.01309 -0.01436 -0.00127 -3.05363 D35 -0.97351 0.00007 0.01580 -0.01741 -0.00161 -0.97512 D36 1.11799 0.00008 0.01787 -0.02001 -0.00214 1.11585 D37 0.97702 -0.00007 0.01865 -0.02016 -0.00151 0.97551 D38 3.05586 0.00010 0.02136 -0.02321 -0.00185 3.05402 D39 -1.13581 0.00011 0.02343 -0.02581 -0.00238 -1.13820 D40 -1.05442 -0.00013 0.01744 -0.02135 -0.00391 -1.05833 D41 1.02442 0.00003 0.02015 -0.02439 -0.00425 1.02018 D42 3.11593 0.00004 0.02221 -0.02699 -0.00478 3.11115 D43 2.97524 0.00042 0.00745 -0.03451 -0.02706 2.94818 D44 -1.22892 0.00039 0.00836 -0.03739 -0.02902 -1.25794 D45 0.88465 0.00038 0.00736 -0.03533 -0.02796 0.85668 D46 -1.03528 -0.00055 0.00138 -0.03155 -0.03017 -1.06545 D47 1.04374 -0.00058 0.00230 -0.03443 -0.03213 1.01161 D48 -3.12588 -0.00059 0.00130 -0.03237 -0.03107 3.12624 D49 0.99661 -0.00011 0.00340 -0.03162 -0.02822 0.96839 D50 3.07563 -0.00014 0.00432 -0.03450 -0.03018 3.04545 D51 -1.09398 -0.00014 0.00332 -0.03243 -0.02912 -1.12311 Item Value Threshold Converged? Maximum Force 0.008668 0.000450 NO RMS Force 0.001742 0.000300 NO Maximum Displacement 0.301116 0.001800 NO RMS Displacement 0.063647 0.001200 NO Predicted change in Energy=-8.516302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040971 0.012875 0.015735 2 6 0 0.265356 0.234023 1.556291 3 8 0 1.081917 1.165503 1.829334 4 8 0 -0.354358 -0.513444 2.332277 5 6 0 0.934306 -1.084999 -0.604780 6 6 0 0.497387 -2.562277 -0.443850 7 6 0 0.729251 -3.141464 0.957870 8 1 0 0.480682 -4.209485 0.968653 9 1 0 1.780771 -3.040395 1.255038 10 1 0 0.123097 -2.624819 1.705171 11 6 0 -0.943031 -2.809304 -0.921026 12 1 0 -1.146099 -3.884325 -0.976376 13 1 0 -1.679809 -2.378262 -0.233613 14 1 0 -1.118788 -2.383670 -1.916322 15 1 0 1.160225 -3.108070 -1.129764 16 1 0 0.986939 -0.889075 -1.685667 17 1 0 1.956714 -0.965001 -0.222984 18 1 0 -1.010319 -0.179550 -0.188733 19 7 0 0.407426 1.342592 -0.606890 20 1 0 1.031212 1.742015 0.155306 21 1 0 0.878481 1.279708 -1.510363 22 1 0 -0.401844 1.956627 -0.711073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572440 0.000000 3 O 2.387731 1.268456 0.000000 4 O 2.408249 1.242943 2.265988 0.000000 5 C 1.545449 2.618690 3.318351 3.257857 0.000000 6 C 2.655362 3.445823 4.405155 3.553881 1.548918 7 C 3.363214 3.459367 4.408377 3.157482 2.590940 8 H 4.350831 4.487366 5.476564 4.027094 3.527589 9 H 3.726290 3.620643 4.302069 3.479181 2.828250 10 H 3.133428 2.866248 3.911687 2.253692 2.892227 11 C 3.132168 4.105988 5.240610 4.025108 2.568586 12 H 4.193041 5.036606 6.191674 4.789246 3.507477 13 H 2.956483 3.716376 4.943799 3.437755 2.940049 14 H 3.289577 4.563684 5.609783 4.704540 2.760776 15 H 3.507877 4.380099 5.198636 4.583860 2.102253 16 H 2.145493 3.506041 4.072535 4.252535 1.099761 17 H 2.164094 2.732063 3.084854 3.474812 1.097947 18 H 1.088138 2.200795 3.203001 2.626264 2.185062 19 N 1.513307 2.434842 2.534065 3.558635 2.484110 20 H 1.997494 2.196209 1.771245 3.427259 2.929015 21 H 2.152966 3.297536 3.347836 4.416013 2.532792 22 H 2.121910 2.924629 3.046488 3.919883 3.323865 6 7 8 9 10 6 C 0.000000 7 C 1.534287 0.000000 8 H 2.169963 1.096619 0.000000 9 H 2.182176 1.097369 1.771728 0.000000 10 H 2.182268 1.092155 1.783674 1.767260 0.000000 11 C 1.537375 2.537146 2.749246 3.493960 2.840348 12 H 2.175417 2.794654 2.556421 3.775976 3.223028 13 H 2.195049 2.793864 3.076775 3.824933 2.658973 14 H 2.193649 3.500069 3.770277 4.346982 3.836097 15 H 1.098964 2.131916 2.465410 2.465144 3.057126 16 H 2.140415 3.482520 4.280986 3.729088 3.905997 17 H 2.174790 2.763706 3.758370 2.553971 3.136069 18 H 2.831192 3.621289 4.450057 4.249600 3.294062 19 N 3.909306 4.760126 5.771764 4.956150 4.600740 20 H 4.378458 4.958191 6.031996 4.964141 4.721863 21 H 4.005438 5.065689 6.036142 5.208153 5.114254 22 H 4.615248 5.482269 6.451455 5.796519 5.206096 11 12 13 14 15 11 C 0.000000 12 H 1.095431 0.000000 13 H 1.095981 1.762035 0.000000 14 H 1.096663 1.770935 1.773777 0.000000 15 H 2.134601 2.438284 3.066186 2.517405 0.000000 16 H 2.827851 3.744926 3.381964 2.592508 2.294122 17 H 3.506742 4.326373 3.901502 3.786651 2.459551 18 H 2.730639 3.790010 2.298818 2.802583 3.764709 19 N 4.377289 5.465402 4.282597 4.234261 4.544062 20 H 5.076479 6.138167 4.947482 5.092683 5.019101 21 H 4.515002 5.572369 4.642809 4.192162 4.413256 22 H 4.801152 5.894151 4.544493 4.561229 5.316626 16 17 18 19 20 16 H 0.000000 17 H 1.756608 0.000000 18 H 2.594856 3.069429 0.000000 19 N 2.545571 2.805827 2.121738 0.000000 20 H 3.211507 2.885757 2.824647 1.062822 0.000000 21 H 2.178558 2.803328 2.728315 1.020839 1.735370 22 H 3.313090 3.786414 2.281739 1.021181 1.688289 21 22 21 H 0.000000 22 H 1.654181 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664869 0.619306 0.308015 2 6 0 1.354201 -0.791503 0.224320 3 8 0 2.417661 -0.804918 -0.466950 4 8 0 0.797231 -1.730507 0.818427 5 6 0 -0.448420 0.845102 -0.739848 6 6 0 -1.855357 0.265790 -0.449895 7 6 0 -1.964611 -1.253295 -0.635597 8 1 0 -3.004497 -1.574223 -0.500634 9 1 0 -1.652500 -1.548471 -1.645387 10 1 0 -1.329893 -1.785979 0.075869 11 6 0 -2.406413 0.704345 0.916681 12 1 0 -3.466758 0.442511 1.000828 13 1 0 -1.886461 0.208290 1.744180 14 1 0 -2.316568 1.787741 1.061079 15 1 0 -2.492735 0.728939 -1.216032 16 1 0 -0.573437 1.931910 -0.852506 17 1 0 -0.097100 0.476128 -1.712432 18 1 0 0.293382 0.798701 1.314921 19 7 0 1.787761 1.597155 0.037785 20 1 0 2.466699 0.965587 -0.481595 21 1 0 1.520813 2.420345 -0.503702 22 1 0 2.239979 1.913363 0.897042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2655226 1.1328782 0.9076575 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.8671416585 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.73D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.006603 0.001776 0.009421 Ang= -1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7584300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1032. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1422 846. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 5.38D-13 for 1444 1414. Error on total polarization charges = 0.00647 SCF Done: E(RB3LYP) = -441.681835186 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0095 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 0.000549509 -0.004597204 0.000563373 2 6 0.000632673 0.001059151 -0.000229020 3 8 -0.000591309 0.000663148 -0.002780237 4 8 -0.001200916 0.000145654 0.001031313 5 6 0.000239022 0.001558761 -0.000523720 6 6 -0.000583993 0.000152989 -0.000693488 7 6 0.001054888 -0.000149227 0.000539464 8 1 0.000014042 -0.000225653 0.000210065 9 1 0.000208921 -0.000208587 -0.000184389 10 1 -0.000503365 -0.000425748 -0.000403252 11 6 0.000180559 0.000135279 0.000259189 12 1 0.000115681 -0.000416147 -0.000159554 13 1 0.000009267 0.000491744 0.000426596 14 1 0.000003743 0.000115571 -0.000190389 15 1 0.000008332 -0.000439886 -0.000389462 16 1 -0.000649693 -0.000131113 0.000029828 17 1 0.000139390 0.000293242 0.000436046 18 1 -0.001158256 0.000719926 -0.000798915 19 7 0.001661480 0.000947839 0.007305782 20 1 -0.000863229 -0.000547892 -0.002980307 21 1 0.001729118 -0.000292557 -0.001031674 22 1 -0.000995865 0.001150711 -0.000437248 ------------------------------------------------------------------- Cartesian Forces: Max 0.007305782 RMS 0.001338311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004695524 RMS 0.001129576 Search for a local minimum. Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.56D-04 DEPred=-8.52D-04 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.2074D+00 8.2686D-01 Trust test= 6.52D-01 RLast= 2.76D-01 DXMaxT set to 1.31D+00 ITU= 1 0 1 1 0 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00240 0.00269 0.00300 0.00309 Eigenvalues --- 0.00665 0.03018 0.03426 0.04171 0.04740 Eigenvalues --- 0.04834 0.04949 0.04996 0.05212 0.05316 Eigenvalues --- 0.05443 0.05510 0.05579 0.05889 0.06380 Eigenvalues --- 0.07414 0.09183 0.12604 0.14070 0.15829 Eigenvalues --- 0.15948 0.15984 0.16000 0.16003 0.16005 Eigenvalues --- 0.16049 0.16188 0.16697 0.18125 0.18399 Eigenvalues --- 0.19336 0.22405 0.26080 0.26867 0.28177 Eigenvalues --- 0.28776 0.28785 0.30023 0.30302 0.31615 Eigenvalues --- 0.31879 0.31944 0.31984 0.32055 0.32131 Eigenvalues --- 0.32145 0.32170 0.32184 0.32265 0.32431 Eigenvalues --- 0.36112 0.41141 0.50010 0.64022 0.99348 RFO step: Lambda=-6.38467797D-04 EMin= 1.31057481D-03 Quartic linear search produced a step of -0.23974. Iteration 1 RMS(Cart)= 0.08196607 RMS(Int)= 0.00195156 Iteration 2 RMS(Cart)= 0.00285241 RMS(Int)= 0.00004006 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00004003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97148 -0.00184 0.00167 -0.00197 -0.00031 2.97117 R2 2.92048 -0.00015 0.00025 -0.00555 -0.00530 2.91517 R3 2.05628 0.00114 0.00018 0.00227 0.00245 2.05873 R4 2.85973 0.00030 0.00031 0.00414 0.00445 2.86419 R5 2.39703 -0.00049 0.00049 -0.00026 0.00024 2.39727 R6 2.34882 0.00115 -0.00040 0.00020 -0.00020 2.34862 R7 2.92703 0.00073 0.00034 0.00042 0.00077 2.92780 R8 2.07825 -0.00008 0.00009 -0.00064 -0.00055 2.07769 R9 2.07482 0.00031 -0.00017 -0.00003 -0.00019 2.07462 R10 2.89938 0.00065 0.00002 0.00205 0.00207 2.90145 R11 2.90522 -0.00044 -0.00013 -0.00116 -0.00129 2.90392 R12 2.07674 0.00047 0.00015 0.00054 0.00069 2.07743 R13 2.07231 0.00022 0.00008 -0.00023 -0.00015 2.07216 R14 2.07373 0.00013 -0.00006 -0.00048 -0.00054 2.07319 R15 2.06387 -0.00020 0.00009 0.00026 0.00035 2.06423 R16 2.07006 0.00039 0.00015 0.00034 0.00049 2.07056 R17 2.07110 0.00046 0.00015 0.00068 0.00083 2.07194 R18 2.07239 0.00021 0.00002 0.00005 0.00007 2.07247 R19 2.00844 -0.00285 -0.00303 -0.00133 -0.00436 2.00408 R20 1.92911 0.00173 0.00090 0.00222 0.00313 1.93223 R21 1.92975 0.00152 0.00088 0.00207 0.00295 1.93270 A1 1.99412 0.00384 -0.00104 0.01868 0.01771 2.01183 A2 1.92499 0.00010 0.00527 -0.00383 0.00123 1.92622 A3 1.81827 -0.00408 -0.00830 -0.00179 -0.01002 1.80826 A4 1.93627 -0.00068 0.00301 0.00173 0.00462 1.94089 A5 1.89551 -0.00077 -0.00220 -0.00357 -0.00562 1.88989 A6 1.88813 0.00130 0.00239 -0.01329 -0.01096 1.87717 A7 1.98890 -0.00470 -0.00522 0.00065 -0.00465 1.98425 A8 2.04421 0.00280 0.00347 -0.00044 0.00295 2.04716 A9 2.25001 0.00191 0.00173 0.00004 0.00168 2.25170 A10 2.06322 0.00260 0.00040 -0.00145 -0.00105 2.06217 A11 1.87101 -0.00131 0.00028 -0.00406 -0.00378 1.86723 A12 1.89760 -0.00060 0.00029 -0.00225 -0.00196 1.89564 A13 1.86035 -0.00078 -0.00224 0.00307 0.00082 1.86118 A14 1.90793 -0.00069 0.00144 -0.00144 -0.00001 1.90792 A15 1.85223 0.00062 -0.00034 0.00733 0.00699 1.85922 A16 1.99580 0.00069 0.00082 -0.00284 -0.00203 1.99378 A17 1.96632 -0.00059 -0.00073 -0.00029 -0.00102 1.96530 A18 1.81181 0.00001 0.00031 0.00195 0.00226 1.81407 A19 1.94389 0.00003 0.00028 -0.00110 -0.00082 1.94307 A20 1.86668 -0.00043 -0.00029 0.00010 -0.00019 1.86650 A21 1.86668 0.00026 -0.00046 0.00291 0.00244 1.86912 A22 1.92025 0.00027 -0.00006 0.00073 0.00066 1.92091 A23 1.93632 -0.00007 0.00050 0.00031 0.00081 1.93713 A24 1.94193 -0.00032 0.00084 -0.00337 -0.00253 1.93940 A25 1.87993 -0.00015 -0.00016 0.00034 0.00018 1.88011 A26 1.90518 -0.00019 -0.00057 -0.00335 -0.00393 1.90125 A27 1.87859 0.00046 -0.00061 0.00547 0.00487 1.88346 A28 1.92523 -0.00005 0.00010 -0.00021 -0.00011 1.92512 A29 1.95194 -0.00057 0.00056 -0.00441 -0.00386 1.94809 A30 1.94925 0.00004 -0.00058 0.00088 0.00029 1.94955 A31 1.86820 0.00040 0.00003 0.00299 0.00302 1.87122 A32 1.88107 0.00003 0.00008 0.00055 0.00063 1.88170 A33 1.88479 0.00019 -0.00018 0.00047 0.00028 1.88507 A34 1.74903 0.00139 -0.00377 0.02512 0.02133 1.77036 A35 2.00616 -0.00069 0.00107 -0.00963 -0.00854 1.99762 A36 1.95889 0.00069 0.00027 0.00169 0.00192 1.96080 A37 1.96819 -0.00104 0.00202 -0.01671 -0.01465 1.95354 A38 1.88842 -0.00038 -0.00167 0.00332 0.00154 1.88996 A39 1.88855 0.00007 0.00159 -0.00213 -0.00054 1.88800 D1 1.65394 -0.00063 0.00474 -0.04136 -0.03667 1.61727 D2 -1.47746 -0.00194 0.00613 -0.06547 -0.05938 -1.53684 D3 -2.43412 0.00153 0.01244 -0.02759 -0.01517 -2.44929 D4 0.71767 0.00022 0.01384 -0.05171 -0.03789 0.67978 D5 -0.41155 0.00091 0.01310 -0.04574 -0.03258 -0.44413 D6 2.74024 -0.00040 0.01449 -0.06986 -0.05530 2.68494 D7 1.41884 0.00216 0.02547 -0.08136 -0.05585 1.36299 D8 -2.76384 0.00183 0.02300 -0.08154 -0.05850 -2.82233 D9 -0.76849 0.00159 0.02290 -0.07618 -0.05325 -0.82174 D10 -0.77036 -0.00045 0.01657 -0.09237 -0.07583 -0.84619 D11 1.33015 -0.00078 0.01411 -0.09255 -0.07848 1.25167 D12 -2.95768 -0.00102 0.01400 -0.08720 -0.07323 -3.03092 D13 -2.84333 -0.00116 0.01323 -0.07491 -0.06168 -2.90501 D14 -0.74282 -0.00149 0.01076 -0.07509 -0.06432 -0.80715 D15 1.25253 -0.00173 0.01065 -0.06974 -0.05908 1.19345 D16 0.38969 0.00143 -0.00260 0.00585 0.00324 0.39294 D17 2.50441 0.00074 -0.00210 -0.00268 -0.00483 2.49958 D18 -1.61067 0.00086 0.00119 -0.01198 -0.01086 -1.62153 D19 -1.74220 -0.00041 0.00407 -0.01323 -0.00908 -1.75128 D20 0.37252 -0.00110 0.00457 -0.02175 -0.01716 0.35536 D21 2.54062 -0.00099 0.00786 -0.03105 -0.02318 2.51744 D22 2.43793 0.00010 0.00033 -0.00548 -0.00510 2.43283 D23 -1.73053 -0.00059 0.00083 -0.01400 -0.01318 -1.74371 D24 0.43757 -0.00048 0.00412 -0.02330 -0.01920 0.41836 D25 -1.31100 -0.00092 -0.00078 -0.06906 -0.06985 -1.38084 D26 0.93178 -0.00080 -0.00032 -0.07342 -0.07374 0.85804 D27 2.94487 -0.00075 -0.00103 -0.06899 -0.07003 2.87484 D28 2.86619 -0.00031 0.00038 -0.06522 -0.06484 2.80135 D29 -1.17422 -0.00018 0.00084 -0.06957 -0.06873 -1.24295 D30 0.83886 -0.00014 0.00013 -0.06515 -0.06502 0.77385 D31 0.87128 -0.00029 0.00125 -0.07466 -0.07342 0.79786 D32 3.11406 -0.00016 0.00171 -0.07902 -0.07731 3.03675 D33 -1.15604 -0.00012 0.00099 -0.07459 -0.07360 -1.22964 D34 -3.05363 -0.00008 0.00030 0.01587 0.01618 -3.03745 D35 -0.97512 -0.00014 0.00039 0.01695 0.01734 -0.95778 D36 1.11585 0.00018 0.00051 0.02183 0.02234 1.13819 D37 0.97551 0.00011 0.00036 0.01975 0.02011 0.99562 D38 3.05402 0.00006 0.00044 0.02083 0.02127 3.07529 D39 -1.13820 0.00037 0.00057 0.02570 0.02627 -1.11192 D40 -1.05833 0.00003 0.00094 0.01679 0.01773 -1.04060 D41 1.02018 -0.00002 0.00102 0.01787 0.01889 1.03907 D42 3.11115 0.00029 0.00115 0.02275 0.02389 3.13504 D43 2.94818 -0.00023 0.00649 -0.00898 -0.00250 2.94569 D44 -1.25794 -0.00013 0.00696 -0.00822 -0.00126 -1.25921 D45 0.85668 -0.00026 0.00670 -0.01011 -0.00341 0.85327 D46 -1.06545 0.00025 0.00723 -0.01413 -0.00689 -1.07234 D47 1.01161 0.00035 0.00770 -0.01336 -0.00566 1.00595 D48 3.12624 0.00022 0.00745 -0.01526 -0.00781 3.11843 D49 0.96839 -0.00010 0.00677 -0.01288 -0.00612 0.96228 D50 3.04545 0.00000 0.00724 -0.01212 -0.00488 3.04057 D51 -1.12311 -0.00013 0.00698 -0.01401 -0.00703 -1.13013 Item Value Threshold Converged? Maximum Force 0.004696 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.411324 0.001800 NO RMS Displacement 0.082245 0.001200 NO Predicted change in Energy=-4.358853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027494 0.011932 -0.024011 2 6 0 0.154266 0.214651 1.529979 3 8 0 0.997209 1.103000 1.861006 4 8 0 -0.572021 -0.484323 2.257019 5 6 0 0.931706 -1.086257 -0.620776 6 6 0 0.497042 -2.563575 -0.450468 7 6 0 0.802027 -3.154743 0.933332 8 1 0 0.565893 -4.225491 0.945264 9 1 0 1.864770 -3.044332 1.182294 10 1 0 0.220924 -2.654949 1.711621 11 6 0 -0.968956 -2.797414 -0.847438 12 1 0 -1.180606 -3.870923 -0.905070 13 1 0 -1.659900 -2.369539 -0.111462 14 1 0 -1.199558 -2.357035 -1.825008 15 1 0 1.118871 -3.107831 -1.175474 16 1 0 0.993286 -0.898930 -1.702417 17 1 0 1.947086 -0.958357 -0.223400 18 1 0 -1.014537 -0.141113 -0.302612 19 7 0 0.461771 1.347342 -0.594375 20 1 0 1.044736 1.736328 0.201568 21 1 0 0.996713 1.282658 -1.463367 22 1 0 -0.327727 1.978102 -0.751972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572276 0.000000 3 O 2.384128 1.268580 0.000000 4 O 2.410142 1.242837 2.266915 0.000000 5 C 1.542643 2.631069 3.310042 3.302306 0.000000 6 C 2.652466 3.429024 4.363123 3.577243 1.549324 7 C 3.397682 3.482585 4.362001 3.281966 2.590503 8 H 4.380082 4.497353 5.423783 4.124547 3.527193 9 H 3.764506 3.696982 4.291115 3.694134 2.820590 10 H 3.187803 2.876115 3.840197 2.374413 2.899325 11 C 3.092470 3.998284 5.139524 3.891735 2.567480 12 H 4.160810 4.939966 6.093764 4.673140 3.506716 13 H 2.919991 3.558590 4.796810 3.216710 2.936433 14 H 3.218890 4.438733 5.512198 4.534733 2.758141 15 H 3.499985 4.391905 5.192890 4.639388 2.104633 16 H 2.139970 3.520284 4.087263 4.277758 1.099468 17 H 2.160105 2.768482 3.081592 3.566944 1.097844 18 H 1.089435 2.202512 3.205648 2.620176 2.186867 19 N 1.515662 2.427021 2.524935 3.543187 2.478697 20 H 2.014748 2.207514 1.776823 3.430755 2.942110 21 H 2.150785 3.287929 3.329224 4.407314 2.515143 22 H 2.126484 2.923932 3.057600 3.895799 3.315672 6 7 8 9 10 6 C 0.000000 7 C 1.535382 0.000000 8 H 2.171352 1.096541 0.000000 9 H 2.183510 1.097085 1.771553 0.000000 10 H 2.181563 1.092341 1.781266 1.770321 0.000000 11 C 1.536690 2.536771 2.758432 3.494393 2.825756 12 H 2.174932 2.797047 2.568990 3.783471 3.207796 13 H 2.192025 2.787333 3.084701 3.814767 2.634880 14 H 2.193279 3.500161 3.779200 4.348143 3.822862 15 H 1.099327 2.132992 2.460178 2.473755 3.057242 16 H 2.141186 3.474543 4.273042 3.699161 3.916095 17 H 2.175066 2.733734 3.734653 2.516752 3.098768 18 H 2.859205 3.729534 4.553799 4.350176 3.450053 19 N 3.913722 4.766386 5.782542 4.940826 4.625360 20 H 4.383410 4.951461 6.027077 4.948635 4.716168 21 H 4.008634 5.047039 6.027173 5.145472 5.117338 22 H 4.625795 5.519302 6.493360 5.811477 5.275933 11 12 13 14 15 11 C 0.000000 12 H 1.095691 0.000000 13 H 1.096422 1.764565 0.000000 14 H 1.096702 1.771583 1.774348 0.000000 15 H 2.136116 2.437833 3.065741 2.522044 0.000000 16 H 2.861053 3.767534 3.425379 2.636221 2.274354 17 H 3.503549 4.327837 3.874831 3.797738 2.492513 18 H 2.711982 3.781801 2.327856 2.694853 3.756958 19 N 4.392040 5.479436 4.306959 4.242273 4.540707 20 H 5.070522 6.133357 4.926580 5.089154 5.036628 21 H 4.570581 5.622439 4.714210 4.266351 4.401613 22 H 4.819319 5.912862 4.592050 4.550264 5.304593 16 17 18 19 20 16 H 0.000000 17 H 1.760897 0.000000 18 H 2.562244 3.073332 0.000000 19 N 2.560469 2.767676 2.116627 0.000000 20 H 3.251521 2.873354 2.831888 1.060512 0.000000 21 H 2.194648 2.731827 2.723895 1.022494 1.726306 22 H 3.305409 3.751926 2.272599 1.022742 1.688594 21 22 21 H 0.000000 22 H 1.656461 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677304 0.621394 0.315951 2 6 0 1.316724 -0.811928 0.222229 3 8 0 2.343027 -0.864541 -0.521565 4 8 0 0.777906 -1.720291 0.877360 5 6 0 -0.445810 0.909251 -0.701644 6 6 0 -1.853411 0.325718 -0.421365 7 6 0 -2.001460 -1.160806 -0.775939 8 1 0 -3.044720 -1.474926 -0.652087 9 1 0 -1.718614 -1.345912 -1.819649 10 1 0 -1.366400 -1.782155 -0.140460 11 6 0 -2.336362 0.609830 1.009528 12 1 0 -3.399151 0.362288 1.108235 13 1 0 -1.792942 0.006727 1.746483 14 1 0 -2.211584 1.665959 1.277441 15 1 0 -2.511947 0.884437 -1.101574 16 1 0 -0.561988 2.001434 -0.751341 17 1 0 -0.109730 0.585430 -1.695350 18 1 0 0.347591 0.823574 1.334421 19 7 0 1.837888 1.549699 0.018418 20 1 0 2.490387 0.906150 -0.515226 21 1 0 1.588403 2.378028 -0.526670 22 1 0 2.316103 1.858970 0.867925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2373158 1.1320118 0.9262100 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.0319113773 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.75D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.018475 -0.005085 0.009228 Ang= -2.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7394700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1192. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1483 38. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 879. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-13 for 1426 1413. Error on total polarization charges = 0.00649 SCF Done: E(RB3LYP) = -441.682241400 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 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 -0.000093838 -0.000960479 0.000659176 2 6 -0.000037846 0.002663025 -0.000574190 3 8 -0.000213685 -0.000176843 -0.000978215 4 8 -0.000384152 -0.002536356 0.000711866 5 6 -0.000127717 0.000694144 0.000078951 6 6 -0.000483709 -0.000034563 -0.000409243 7 6 0.000871264 0.000839330 -0.000059028 8 1 -0.000182138 -0.000028349 0.000422559 9 1 0.000263021 -0.000147961 -0.000197293 10 1 -0.000709074 0.000030970 0.000253157 11 6 -0.000270907 -0.000156745 0.000321526 12 1 -0.000011351 -0.000251867 -0.000216269 13 1 0.000547776 0.000333297 0.000275195 14 1 -0.000010609 -0.000046826 -0.000306500 15 1 -0.000114055 -0.000379794 0.000028816 16 1 -0.000275515 0.000180557 -0.000003048 17 1 0.000368980 0.000317338 0.000056999 18 1 -0.000198201 0.000033135 -0.000166807 19 7 0.001722758 0.002011256 0.002893236 20 1 -0.001187061 -0.002718585 -0.001993217 21 1 0.000530745 0.000148323 -0.000419362 22 1 -0.000004685 0.000186992 -0.000378306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893236 RMS 0.000874542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003148696 RMS 0.000656261 Search for a local minimum. Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -4.06D-04 DEPred=-4.36D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.2074D+00 9.5473D-01 Trust test= 9.32D-01 RLast= 3.18D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 1 1 0 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00158 0.00268 0.00300 0.00311 Eigenvalues --- 0.00922 0.02951 0.03399 0.04205 0.04718 Eigenvalues --- 0.04824 0.04972 0.05072 0.05303 0.05382 Eigenvalues --- 0.05514 0.05551 0.05586 0.05934 0.06723 Eigenvalues --- 0.07758 0.09138 0.12524 0.14814 0.15514 Eigenvalues --- 0.15942 0.15996 0.16000 0.16004 0.16045 Eigenvalues --- 0.16153 0.16280 0.17427 0.18064 0.18447 Eigenvalues --- 0.19332 0.22326 0.26034 0.27195 0.28284 Eigenvalues --- 0.28735 0.28776 0.29892 0.31325 0.31660 Eigenvalues --- 0.31916 0.31968 0.32054 0.32123 0.32145 Eigenvalues --- 0.32148 0.32170 0.32203 0.32362 0.32391 Eigenvalues --- 0.38484 0.45058 0.49324 0.64039 0.99459 RFO step: Lambda=-6.83436077D-04 EMin= 1.02555500D-03 Quartic linear search produced a step of 0.15178. Iteration 1 RMS(Cart)= 0.14478020 RMS(Int)= 0.00559268 Iteration 2 RMS(Cart)= 0.00896207 RMS(Int)= 0.00002717 Iteration 3 RMS(Cart)= 0.00002528 RMS(Int)= 0.00002239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97117 -0.00089 -0.00005 -0.00134 -0.00138 2.96979 R2 2.91517 -0.00114 -0.00080 -0.00512 -0.00593 2.90925 R3 2.05873 0.00023 0.00037 0.00195 0.00232 2.06106 R4 2.86419 -0.00006 0.00068 0.00236 0.00303 2.86722 R5 2.39727 -0.00052 0.00004 0.00141 0.00144 2.39871 R6 2.34862 0.00207 -0.00003 0.00086 0.00083 2.34945 R7 2.92780 -0.00011 0.00012 0.00284 0.00296 2.93076 R8 2.07769 0.00002 -0.00008 -0.00031 -0.00039 2.07730 R9 2.07462 0.00040 -0.00003 0.00121 0.00118 2.07580 R10 2.90145 0.00017 0.00031 0.00163 0.00194 2.90339 R11 2.90392 -0.00025 -0.00020 -0.00191 -0.00211 2.90181 R12 2.07743 0.00010 0.00010 0.00059 0.00069 2.07812 R13 2.07216 0.00007 -0.00002 0.00024 0.00022 2.07238 R14 2.07319 0.00020 -0.00008 0.00011 0.00003 2.07322 R15 2.06423 0.00058 0.00005 0.00030 0.00035 2.06457 R16 2.07056 0.00026 0.00007 0.00081 0.00088 2.07144 R17 2.07194 -0.00003 0.00013 0.00016 0.00028 2.07222 R18 2.07247 0.00025 0.00001 0.00076 0.00077 2.07324 R19 2.00408 -0.00315 -0.00066 -0.00039 -0.00106 2.00302 R20 1.93223 0.00063 0.00047 0.00246 0.00293 1.93517 R21 1.93270 0.00018 0.00045 0.00095 0.00140 1.93410 A1 2.01183 0.00001 0.00269 0.01732 0.02001 2.03183 A2 1.92622 -0.00009 0.00019 -0.01096 -0.01079 1.91543 A3 1.80826 -0.00027 -0.00152 0.00730 0.00576 1.81401 A4 1.94089 0.00003 0.00070 -0.00312 -0.00246 1.93843 A5 1.88989 -0.00046 -0.00085 -0.00528 -0.00625 1.88364 A6 1.87717 0.00082 -0.00166 -0.00596 -0.00764 1.86952 A7 1.98425 -0.00086 -0.00071 0.00861 0.00788 1.99213 A8 2.04716 -0.00036 0.00045 -0.00550 -0.00507 2.04209 A9 2.25170 0.00123 0.00026 -0.00315 -0.00292 2.24878 A10 2.06217 -0.00174 -0.00016 0.00199 0.00183 2.06400 A11 1.86723 0.00022 -0.00057 -0.01076 -0.01133 1.85590 A12 1.89564 0.00051 -0.00030 -0.00041 -0.00071 1.89492 A13 1.86118 0.00107 0.00013 0.00682 0.00694 1.86812 A14 1.90792 0.00028 0.00000 -0.00269 -0.00269 1.90523 A15 1.85922 -0.00022 0.00106 0.00559 0.00664 1.86586 A16 1.99378 -0.00140 -0.00031 -0.00507 -0.00538 1.98839 A17 1.96530 0.00052 -0.00016 0.00055 0.00037 1.96566 A18 1.81407 0.00053 0.00034 0.00495 0.00529 1.81936 A19 1.94307 0.00047 -0.00012 -0.00233 -0.00247 1.94060 A20 1.86650 0.00022 -0.00003 -0.00040 -0.00042 1.86608 A21 1.86912 -0.00029 0.00037 0.00344 0.00381 1.87293 A22 1.92091 0.00051 0.00010 0.00066 0.00075 1.92166 A23 1.93713 -0.00017 0.00012 -0.00039 -0.00027 1.93686 A24 1.93940 -0.00027 -0.00038 -0.00448 -0.00487 1.93453 A25 1.88011 -0.00011 0.00003 -0.00010 -0.00008 1.88004 A26 1.90125 -0.00033 -0.00060 -0.00371 -0.00432 1.89693 A27 1.88346 0.00036 0.00074 0.00820 0.00894 1.89240 A28 1.92512 0.00019 -0.00002 0.00098 0.00096 1.92608 A29 1.94809 -0.00097 -0.00059 -0.01052 -0.01111 1.93698 A30 1.94955 0.00014 0.00004 0.00208 0.00212 1.95167 A31 1.87122 0.00044 0.00046 0.00551 0.00596 1.87718 A32 1.88170 -0.00014 0.00010 0.00006 0.00016 1.88185 A33 1.88507 0.00038 0.00004 0.00238 0.00241 1.88748 A34 1.77036 -0.00212 0.00324 -0.00332 -0.00015 1.77021 A35 1.99762 0.00037 -0.00130 -0.00474 -0.00606 1.99157 A36 1.96080 0.00069 0.00029 0.00801 0.00828 1.96908 A37 1.95354 0.00036 -0.00222 -0.01244 -0.01471 1.93883 A38 1.88996 0.00099 0.00023 0.01274 0.01290 1.90286 A39 1.88800 -0.00028 -0.00008 0.00036 0.00029 1.88829 D1 1.61727 -0.00018 -0.00556 0.03137 0.02587 1.64315 D2 -1.53684 0.00082 -0.00901 0.02843 0.01948 -1.51736 D3 -2.44929 -0.00021 -0.00230 0.03174 0.02942 -2.41987 D4 0.67978 0.00080 -0.00575 0.02880 0.02303 0.70281 D5 -0.44413 0.00055 -0.00494 0.02387 0.01888 -0.42526 D6 2.68494 0.00156 -0.00839 0.02092 0.01248 2.69742 D7 1.36299 -0.00057 -0.00848 -0.13185 -0.14031 1.22268 D8 -2.82233 -0.00015 -0.00888 -0.13014 -0.13900 -2.96134 D9 -0.82174 -0.00004 -0.00808 -0.12933 -0.13739 -0.95913 D10 -0.84619 -0.00049 -0.01151 -0.12838 -0.13990 -0.98609 D11 1.25167 -0.00007 -0.01191 -0.12667 -0.13860 1.11308 D12 -3.03092 0.00004 -0.01112 -0.12586 -0.13699 3.11528 D13 -2.90501 -0.00121 -0.00936 -0.11606 -0.12543 -3.03043 D14 -0.80715 -0.00079 -0.00976 -0.11435 -0.12412 -0.93127 D15 1.19345 -0.00068 -0.00897 -0.11354 -0.12251 1.07094 D16 0.39294 0.00029 0.00049 0.00249 0.00298 0.39591 D17 2.49958 -0.00046 -0.00073 -0.01710 -0.01783 2.48175 D18 -1.62153 0.00002 -0.00165 -0.01381 -0.01549 -1.63702 D19 -1.75128 0.00065 -0.00138 -0.01908 -0.02042 -1.77170 D20 0.35536 -0.00010 -0.00260 -0.03867 -0.04123 0.31414 D21 2.51744 0.00038 -0.00352 -0.03537 -0.03889 2.47855 D22 2.43283 0.00041 -0.00077 -0.00902 -0.00981 2.42302 D23 -1.74371 -0.00034 -0.00200 -0.02862 -0.03062 -1.77433 D24 0.41836 0.00014 -0.00291 -0.02532 -0.02828 0.39009 D25 -1.38084 0.00011 -0.01060 -0.09350 -0.10410 -1.48495 D26 0.85804 0.00000 -0.01119 -0.10079 -0.11198 0.74606 D27 2.87484 0.00022 -0.01063 -0.09358 -0.10420 2.77064 D28 2.80135 0.00012 -0.00984 -0.08612 -0.09596 2.70539 D29 -1.24295 0.00001 -0.01043 -0.09340 -0.10384 -1.34679 D30 0.77385 0.00023 -0.00987 -0.08620 -0.09606 0.67779 D31 0.79786 -0.00032 -0.01114 -0.09490 -0.10605 0.69181 D32 3.03675 -0.00043 -0.01173 -0.10218 -0.11392 2.92282 D33 -1.22964 -0.00021 -0.01117 -0.09498 -0.10615 -1.33579 D34 -3.03745 -0.00016 0.00246 0.01489 0.01735 -3.02010 D35 -0.95778 -0.00008 0.00263 0.01493 0.01757 -0.94021 D36 1.13819 0.00009 0.00339 0.02204 0.02543 1.16362 D37 0.99562 -0.00010 0.00305 0.02060 0.02365 1.01926 D38 3.07529 -0.00001 0.00323 0.02064 0.02386 3.09915 D39 -1.11192 0.00015 0.00399 0.02775 0.03172 -1.08020 D40 -1.04060 -0.00013 0.00269 0.01795 0.02065 -1.01995 D41 1.03907 -0.00004 0.00287 0.01800 0.02086 1.05993 D42 3.13504 0.00012 0.00363 0.02510 0.02872 -3.11942 D43 2.94569 0.00063 -0.00038 -0.00202 -0.00240 2.94329 D44 -1.25921 0.00068 -0.00019 -0.00124 -0.00143 -1.26064 D45 0.85327 0.00059 -0.00052 -0.00412 -0.00464 0.84864 D46 -1.07234 -0.00045 -0.00105 -0.01057 -0.01162 -1.08396 D47 1.00595 -0.00040 -0.00086 -0.00980 -0.01066 0.99530 D48 3.11843 -0.00050 -0.00118 -0.01268 -0.01386 3.10457 D49 0.96228 -0.00011 -0.00093 -0.01028 -0.01121 0.95107 D50 3.04057 -0.00006 -0.00074 -0.00950 -0.01025 3.03033 D51 -1.13013 -0.00015 -0.00107 -0.01238 -0.01345 -1.14358 Item Value Threshold Converged? Maximum Force 0.003149 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.566686 0.001800 NO RMS Displacement 0.146231 0.001200 NO Predicted change in Energy=-3.910600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011398 0.023785 -0.103893 2 6 0 -0.043149 0.160977 1.460700 3 8 0 0.769849 1.012154 1.935846 4 8 0 -0.871898 -0.545324 2.060743 5 6 0 0.920464 -1.085838 -0.662835 6 6 0 0.489235 -2.561336 -0.457397 7 6 0 0.917622 -3.153311 0.894121 8 1 0 0.692598 -4.226219 0.924003 9 1 0 1.996923 -3.034039 1.050685 10 1 0 0.392958 -2.662569 1.717233 11 6 0 -1.009945 -2.779042 -0.708493 12 1 0 -1.237533 -3.850405 -0.752674 13 1 0 -1.610451 -2.346449 0.100659 14 1 0 -1.334875 -2.327462 -1.654087 15 1 0 1.035030 -3.113636 -1.236112 16 1 0 0.983680 -0.916793 -1.747180 17 1 0 1.932121 -0.946201 -0.258261 18 1 0 -1.000527 -0.060915 -0.501869 19 7 0 0.563769 1.358311 -0.568675 20 1 0 1.065057 1.693178 0.303147 21 1 0 1.208490 1.290922 -1.361432 22 1 0 -0.170327 2.029415 -0.809996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571543 0.000000 3 O 2.390116 1.269343 0.000000 4 O 2.406189 1.243277 2.266422 0.000000 5 C 1.539507 2.644334 3.343262 3.304935 0.000000 6 C 2.652573 3.372465 4.310010 3.501146 1.550890 7 C 3.451262 3.496941 4.296292 3.371200 2.588159 8 H 4.425283 4.480720 5.335760 4.157982 3.525900 9 H 3.824349 3.812891 4.319826 3.929892 2.808986 10 H 3.267811 2.868521 3.700463 2.490098 2.903286 11 C 3.043768 3.779392 4.953116 3.560508 2.568172 12 H 4.121903 4.734634 5.907808 4.355751 3.508255 13 H 2.879278 3.254740 4.507100 2.762506 2.928753 14 H 3.121524 4.190798 5.335777 4.146122 2.758762 15 H 3.489004 4.377026 5.210929 4.593675 2.110387 16 H 2.128476 3.536448 4.163080 4.252227 1.099261 17 H 2.157285 2.842950 3.162299 3.660738 1.098466 18 H 1.090665 2.194877 3.198149 2.611163 2.183251 19 N 1.517266 2.433171 2.536714 3.549479 2.471833 20 H 2.015627 2.217135 1.793501 3.442648 2.945667 21 H 2.149435 3.287523 3.337987 4.405802 2.493990 22 H 2.134048 2.943348 3.075451 3.919518 3.303980 6 7 8 9 10 6 C 0.000000 7 C 1.536409 0.000000 8 H 2.172891 1.096658 0.000000 9 H 2.184235 1.097099 1.771610 0.000000 10 H 2.179113 1.092526 1.778763 1.776226 0.000000 11 C 1.535574 2.534554 2.767312 3.492991 2.804612 12 H 2.174998 2.800459 2.584161 3.792132 3.189027 13 H 2.183182 2.769794 3.084714 3.793214 2.593625 14 H 2.194115 3.499877 3.789785 4.349244 3.803091 15 H 1.099692 2.133835 2.453813 2.482140 3.055808 16 H 2.147682 3.461625 4.262891 3.652046 3.924136 17 H 2.174911 2.688592 3.700362 2.465077 3.036037 18 H 2.910924 3.897563 4.716941 4.498288 3.692535 19 N 3.921934 4.756019 5.782011 4.895814 4.628394 20 H 4.360148 4.884612 5.963509 4.875835 4.628595 21 H 4.021754 4.992327 5.994014 5.014501 5.076748 22 H 4.651274 5.563120 6.548614 5.813577 5.359001 11 12 13 14 15 11 C 0.000000 12 H 1.096160 0.000000 13 H 1.096572 1.768934 0.000000 14 H 1.097111 1.772393 1.776355 0.000000 15 H 2.138284 2.437434 3.061715 2.531644 0.000000 16 H 2.919141 3.811680 3.491123 2.715576 2.256090 17 H 3.495392 4.327303 3.826138 3.811755 2.541405 18 H 2.725986 3.805168 2.441048 2.564494 3.741886 19 N 4.428748 5.514459 4.347469 4.285777 4.545972 20 H 5.032872 6.094914 4.849529 5.075035 5.047343 21 H 4.681068 5.725981 4.828520 4.432500 4.409753 22 H 4.882266 5.976160 4.695896 4.588141 5.299569 16 17 18 19 20 16 H 0.000000 17 H 1.765584 0.000000 18 H 2.494074 3.073028 0.000000 19 N 2.596400 2.698058 2.113217 0.000000 20 H 3.320002 2.834307 2.826929 1.059953 0.000000 21 H 2.252409 2.597181 2.728749 1.024046 1.718490 22 H 3.300029 3.684968 2.270166 1.023482 1.696560 21 22 21 H 0.000000 22 H 1.658491 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723332 0.621749 0.348103 2 6 0 1.232573 -0.857663 0.200583 3 8 0 2.227766 -0.989093 -0.576301 4 8 0 0.637788 -1.727802 0.859995 5 6 0 -0.423347 1.047790 -0.586615 6 6 0 -1.830823 0.442885 -0.345037 7 6 0 -2.045521 -0.922824 -1.015333 8 1 0 -3.091895 -1.233872 -0.910404 9 1 0 -1.817522 -0.874287 -2.087381 10 1 0 -1.406887 -1.683701 -0.560552 11 6 0 -2.206038 0.395790 1.143245 12 1 0 -3.269095 0.155804 1.261068 13 1 0 -1.632297 -0.377096 1.668543 14 1 0 -2.021375 1.355905 1.640971 15 1 0 -2.516768 1.150340 -0.833206 16 1 0 -0.518966 2.137846 -0.481689 17 1 0 -0.120038 0.852129 -1.624087 18 1 0 0.474763 0.823659 1.390694 19 7 0 1.939745 1.462511 0.008166 20 1 0 2.510262 0.782011 -0.570565 21 1 0 1.726396 2.310622 -0.524619 22 1 0 2.479719 1.731862 0.834841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2045494 1.1457850 0.9605166 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.3461796451 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.79D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998640 -0.046978 -0.006371 0.021687 Ang= -5.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 1466 169. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 326. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-12 for 1541 1518. Error on total polarization charges = 0.00650 SCF Done: E(RB3LYP) = -441.682636617 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0096 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 -0.002485033 0.000996176 0.000626698 2 6 0.001494874 0.003749870 0.000489272 3 8 -0.000404370 -0.001097021 -0.003164499 4 8 -0.000624902 -0.003468184 0.000602531 5 6 0.000227681 0.000040749 0.000120322 6 6 -0.000595278 -0.000229304 -0.000571951 7 6 0.000671782 0.001473171 -0.000937723 8 1 -0.000273614 0.000159316 0.000565576 9 1 -0.000060327 -0.000152857 0.000143153 10 1 -0.000392967 0.000073592 0.000891017 11 6 -0.001423698 -0.000504151 0.000691470 12 1 0.000024072 -0.000131101 -0.000371748 13 1 0.001119674 0.000594317 -0.000452627 14 1 0.000075043 -0.000503579 -0.000376161 15 1 -0.000051926 -0.000108817 0.000426291 16 1 0.000465773 0.000111594 0.000080031 17 1 0.000223668 0.000243569 -0.000332455 18 1 0.000413315 -0.000812262 0.000215548 19 7 0.004493726 0.001081129 0.002679691 20 1 -0.002854033 -0.001582199 -0.001948422 21 1 -0.000671068 0.000305812 0.000026614 22 1 0.000627609 -0.000239820 0.000597372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004493726 RMS 0.001261199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004231829 RMS 0.001077302 Search for a local minimum. Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.95D-04 DEPred=-3.91D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.2074D+00 1.5801D+00 Trust test= 1.01D+00 RLast= 5.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 1 1 0 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00211 0.00298 0.00304 0.00408 Eigenvalues --- 0.00853 0.02892 0.03388 0.04194 0.04746 Eigenvalues --- 0.04830 0.04951 0.05083 0.05339 0.05414 Eigenvalues --- 0.05536 0.05581 0.05634 0.06145 0.06396 Eigenvalues --- 0.07751 0.09118 0.12540 0.14719 0.15149 Eigenvalues --- 0.15939 0.15995 0.16003 0.16006 0.16044 Eigenvalues --- 0.16163 0.16473 0.16762 0.17983 0.18490 Eigenvalues --- 0.19465 0.22473 0.25999 0.27552 0.28072 Eigenvalues --- 0.28749 0.28786 0.29826 0.30870 0.31637 Eigenvalues --- 0.31924 0.31963 0.32056 0.32059 0.32124 Eigenvalues --- 0.32154 0.32174 0.32188 0.32291 0.32393 Eigenvalues --- 0.38332 0.44430 0.48773 0.62836 0.99822 RFO step: Lambda=-5.94451434D-04 EMin= 1.17215543D-03 Quartic linear search produced a step of -0.12427. Iteration 1 RMS(Cart)= 0.03966705 RMS(Int)= 0.00085934 Iteration 2 RMS(Cart)= 0.00100975 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96979 -0.00214 0.00017 0.00168 0.00185 2.97164 R2 2.90925 -0.00073 0.00074 -0.00068 0.00006 2.90930 R3 2.06106 -0.00040 -0.00029 0.00114 0.00085 2.06191 R4 2.86722 -0.00021 -0.00038 0.00312 0.00274 2.86996 R5 2.39871 -0.00218 -0.00018 0.00101 0.00083 2.39954 R6 2.34945 0.00268 -0.00010 0.00370 0.00360 2.35305 R7 2.93076 -0.00039 -0.00037 0.00409 0.00372 2.93448 R8 2.07730 -0.00004 0.00005 -0.00045 -0.00040 2.07690 R9 2.07580 0.00011 -0.00015 0.00130 0.00115 2.07695 R10 2.90339 -0.00005 -0.00024 0.00092 0.00068 2.90407 R11 2.90181 0.00038 0.00026 -0.00047 -0.00021 2.90160 R12 2.07812 -0.00027 -0.00009 0.00041 0.00032 2.07844 R13 2.07238 -0.00008 -0.00003 0.00056 0.00053 2.07292 R14 2.07322 -0.00006 0.00000 0.00010 0.00010 2.07332 R15 2.06457 0.00089 -0.00004 0.00122 0.00117 2.06575 R16 2.07144 0.00013 -0.00011 0.00121 0.00110 2.07254 R17 2.07222 -0.00071 -0.00004 -0.00103 -0.00106 2.07116 R18 2.07324 0.00010 -0.00010 0.00093 0.00084 2.07408 R19 2.00302 -0.00344 0.00013 -0.00397 -0.00384 1.99918 R20 1.93517 -0.00047 -0.00036 0.00156 0.00120 1.93636 R21 1.93410 -0.00075 -0.00017 0.00001 -0.00017 1.93393 A1 2.03183 -0.00149 -0.00249 0.00147 -0.00105 2.03079 A2 1.91543 0.00103 0.00134 0.00338 0.00473 1.92016 A3 1.81401 -0.00127 -0.00072 -0.00376 -0.00449 1.80953 A4 1.93843 -0.00036 0.00031 0.00032 0.00063 1.93906 A5 1.88364 0.00133 0.00078 -0.00594 -0.00516 1.87848 A6 1.86952 0.00092 0.00095 0.00432 0.00529 1.87481 A7 1.99213 -0.00330 -0.00098 -0.00219 -0.00319 1.98894 A8 2.04209 0.00048 0.00063 0.00237 0.00298 2.04507 A9 2.24878 0.00285 0.00036 0.00003 0.00037 2.24915 A10 2.06400 -0.00423 -0.00023 -0.00083 -0.00106 2.06294 A11 1.85590 0.00173 0.00141 -0.00154 -0.00014 1.85576 A12 1.89492 0.00083 0.00009 -0.00211 -0.00202 1.89290 A13 1.86812 0.00150 -0.00086 0.00501 0.00414 1.87226 A14 1.90523 0.00125 0.00033 -0.00052 -0.00019 1.90504 A15 1.86586 -0.00084 -0.00083 0.00021 -0.00061 1.86525 A16 1.98839 -0.00224 0.00067 -0.00766 -0.00699 1.98140 A17 1.96566 0.00089 -0.00005 0.00006 -0.00001 1.96565 A18 1.81936 0.00078 -0.00066 0.00910 0.00845 1.82781 A19 1.94060 0.00075 0.00031 -0.00189 -0.00160 1.93900 A20 1.86608 0.00049 0.00005 0.00063 0.00070 1.86678 A21 1.87293 -0.00061 -0.00047 0.00112 0.00064 1.87357 A22 1.92166 0.00043 -0.00009 0.00177 0.00167 1.92333 A23 1.93686 0.00020 0.00003 0.00208 0.00211 1.93897 A24 1.93453 0.00031 0.00060 -0.00164 -0.00104 1.93350 A25 1.88004 -0.00019 0.00001 -0.00082 -0.00081 1.87922 A26 1.89693 -0.00058 0.00054 -0.00605 -0.00552 1.89142 A27 1.89240 -0.00021 -0.00111 0.00456 0.00344 1.89585 A28 1.92608 0.00026 -0.00012 0.00180 0.00168 1.92776 A29 1.93698 -0.00124 0.00138 -0.01055 -0.00917 1.92781 A30 1.95167 0.00013 -0.00026 0.00042 0.00015 1.95181 A31 1.87718 0.00076 -0.00074 0.00869 0.00795 1.88514 A32 1.88185 -0.00032 -0.00002 -0.00217 -0.00219 1.87966 A33 1.88748 0.00046 -0.00030 0.00239 0.00208 1.88956 A34 1.77021 -0.00179 0.00002 -0.01093 -0.01090 1.75931 A35 1.99157 0.00071 0.00075 0.00057 0.00132 1.99289 A36 1.96908 0.00017 -0.00103 0.00597 0.00494 1.97402 A37 1.93883 0.00100 0.00183 0.00366 0.00550 1.94433 A38 1.90286 0.00010 -0.00160 0.00027 -0.00132 1.90154 A39 1.88829 -0.00023 -0.00004 0.00010 0.00005 1.88835 D1 1.64315 0.00010 -0.00322 0.03014 0.02691 1.67006 D2 -1.51736 0.00173 -0.00242 0.04077 0.03834 -1.47903 D3 -2.41987 -0.00071 -0.00366 0.03483 0.03118 -2.38869 D4 0.70281 0.00093 -0.00286 0.04546 0.04260 0.74541 D5 -0.42526 0.00015 -0.00235 0.03936 0.03702 -0.38824 D6 2.69742 0.00179 -0.00155 0.04999 0.04844 2.74586 D7 1.22268 -0.00022 0.01744 -0.05733 -0.03990 1.18278 D8 -2.96134 0.00035 0.01727 -0.05254 -0.03527 -2.99660 D9 -0.95913 0.00065 0.01707 -0.05408 -0.03701 -0.99614 D10 -0.98609 -0.00008 0.01739 -0.06361 -0.04622 -1.03231 D11 1.11308 0.00049 0.01722 -0.05881 -0.04159 1.07149 D12 3.11528 0.00079 0.01702 -0.06035 -0.04333 3.07195 D13 -3.03043 -0.00179 0.01559 -0.06546 -0.04987 -3.08030 D14 -0.93127 -0.00122 0.01542 -0.06066 -0.04524 -0.97650 D15 1.07094 -0.00092 0.01522 -0.06220 -0.04698 1.02396 D16 0.39591 -0.00136 -0.00037 -0.06172 -0.06208 0.33383 D17 2.48175 -0.00094 0.00222 -0.06392 -0.06170 2.42005 D18 -1.63702 -0.00054 0.00192 -0.05840 -0.05645 -1.69347 D19 -1.77170 0.00041 0.00254 -0.05825 -0.05573 -1.82743 D20 0.31414 0.00083 0.00512 -0.06045 -0.05534 0.25879 D21 2.47855 0.00123 0.00483 -0.05493 -0.05010 2.42845 D22 2.42302 -0.00039 0.00122 -0.05779 -0.05657 2.36645 D23 -1.77433 0.00003 0.00380 -0.05999 -0.05619 -1.83052 D24 0.39009 0.00043 0.00351 -0.05447 -0.05094 0.33914 D25 -1.48495 0.00101 0.01294 -0.00093 0.01199 -1.47295 D26 0.74606 0.00090 0.01392 -0.01020 0.00371 0.74977 D27 2.77064 0.00106 0.01295 -0.00349 0.00946 2.78010 D28 2.70539 0.00035 0.01192 -0.00234 0.00957 2.71496 D29 -1.34679 0.00023 0.01290 -0.01161 0.00129 -1.34550 D30 0.67779 0.00040 0.01194 -0.00490 0.00704 0.68483 D31 0.69181 -0.00009 0.01318 -0.00499 0.00818 0.70000 D32 2.92282 -0.00021 0.01416 -0.01425 -0.00010 2.92273 D33 -1.33579 -0.00004 0.01319 -0.00754 0.00566 -1.33013 D34 -3.02010 -0.00024 -0.00216 0.00428 0.00212 -3.01798 D35 -0.94021 -0.00007 -0.00218 0.00571 0.00353 -0.93668 D36 1.16362 0.00000 -0.00316 0.01175 0.00859 1.17221 D37 1.01926 -0.00023 -0.00294 0.01235 0.00941 1.02867 D38 3.09915 -0.00006 -0.00297 0.01378 0.01081 3.10996 D39 -1.08020 0.00001 -0.00394 0.01982 0.01588 -1.06433 D40 -1.01995 -0.00019 -0.00257 0.01165 0.00909 -1.01087 D41 1.05993 -0.00002 -0.00259 0.01308 0.01049 1.07043 D42 -3.11942 0.00005 -0.00357 0.01912 0.01556 -3.10386 D43 2.94329 0.00095 0.00030 0.04466 0.04496 2.98825 D44 -1.26064 0.00128 0.00018 0.04991 0.05009 -1.21055 D45 0.84864 0.00110 0.00058 0.04591 0.04649 0.89513 D46 -1.08396 -0.00073 0.00144 0.03259 0.03403 -1.04993 D47 0.99530 -0.00041 0.00132 0.03785 0.03916 1.03446 D48 3.10457 -0.00058 0.00172 0.03384 0.03557 3.14014 D49 0.95107 -0.00009 0.00139 0.03298 0.03438 0.98545 D50 3.03033 0.00023 0.00127 0.03824 0.03951 3.06983 D51 -1.14358 0.00006 0.00167 0.03424 0.03591 -1.10767 Item Value Threshold Converged? Maximum Force 0.004232 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.144517 0.001800 NO RMS Displacement 0.039638 0.001200 NO Predicted change in Energy=-2.940011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004276 0.025336 -0.119211 2 6 0 -0.062213 0.133903 1.448152 3 8 0 0.735669 0.990548 1.939973 4 8 0 -0.874603 -0.604780 2.035390 5 6 0 0.906509 -1.083972 -0.689808 6 6 0 0.483247 -2.561287 -0.466743 7 6 0 0.930122 -3.129331 0.889458 8 1 0 0.716102 -4.204048 0.939011 9 1 0 2.009357 -2.997534 1.036502 10 1 0 0.403091 -2.634925 1.709684 11 6 0 -1.018911 -2.785787 -0.692060 12 1 0 -1.252369 -3.857321 -0.679637 13 1 0 -1.601529 -2.302814 0.100738 14 1 0 -1.351504 -2.383031 -1.657356 15 1 0 1.019375 -3.126050 -1.243472 16 1 0 0.951590 -0.917771 -1.775282 17 1 0 1.924594 -0.938150 -0.302242 18 1 0 -1.003671 -0.036792 -0.532385 19 7 0 0.589572 1.359806 -0.547130 20 1 0 1.029076 1.683291 0.359177 21 1 0 1.284965 1.292191 -1.296680 22 1 0 -0.122258 2.037722 -0.831847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572524 0.000000 3 O 2.388892 1.269781 0.000000 4 O 2.410763 1.245182 2.268734 0.000000 5 C 1.539536 2.644337 3.353888 3.290698 0.000000 6 C 2.653452 3.350881 4.297852 3.454323 1.552859 7 C 3.438972 3.456236 4.256148 3.308104 2.584209 8 H 4.417490 4.436533 5.290192 4.084988 3.524796 9 H 3.807068 3.777136 4.282912 3.878180 2.803238 10 H 3.252829 2.819808 3.647971 2.420760 2.901112 11 C 3.045895 3.744378 4.926140 3.495225 2.569713 12 H 4.119255 4.676947 5.858028 4.253599 3.514588 13 H 2.836771 3.181605 4.437513 2.674813 2.898413 14 H 3.162951 4.200168 5.355194 4.126256 2.778908 15 H 3.496516 4.363710 5.211640 4.549164 2.118813 16 H 2.128245 3.538975 4.182274 4.237236 1.099049 17 H 2.156253 2.856673 3.187624 3.662126 1.099076 18 H 1.091114 2.199547 3.192693 2.633010 2.184069 19 N 1.518716 2.430805 2.518606 3.559891 2.468371 20 H 2.006959 2.185722 1.750684 3.415985 2.961948 21 H 2.152097 3.269652 3.296761 4.400560 2.481465 22 H 2.138588 2.970947 3.084736 3.971132 3.289910 6 7 8 9 10 6 C 0.000000 7 C 1.536766 0.000000 8 H 2.174633 1.096939 0.000000 9 H 2.186108 1.097152 1.771352 0.000000 10 H 2.179147 1.093147 1.775968 1.778974 0.000000 11 C 1.535463 2.533367 2.771665 3.493304 2.795214 12 H 2.176555 2.784833 2.571988 3.784604 3.153357 13 H 2.176037 2.777493 3.112685 3.794311 2.591816 14 H 2.194459 3.499863 3.785792 4.350848 3.805130 15 H 1.099863 2.134799 2.453016 2.488949 3.056491 16 H 2.152386 3.462990 4.268778 3.653823 3.923577 17 H 2.176951 2.685219 3.696925 2.457739 3.040043 18 H 2.930582 3.914715 4.742220 4.506189 3.708928 19 N 3.923358 4.725687 5.760304 4.848721 4.591935 20 H 4.358499 4.842760 5.924097 4.830098 4.567572 21 H 4.022542 4.945197 5.960752 4.936621 5.023760 22 H 4.653044 5.546966 6.542055 5.778262 5.344997 11 12 13 14 15 11 C 0.000000 12 H 1.096742 0.000000 13 H 1.096009 1.774088 0.000000 14 H 1.097555 1.771805 1.777594 0.000000 15 H 2.138794 2.452241 3.058391 2.518818 0.000000 16 H 2.923308 3.833905 3.457776 2.732241 2.272425 17 H 3.497133 4.330944 3.802400 3.828424 2.547988 18 H 2.753670 3.831446 2.427578 2.625144 3.760568 19 N 4.449063 5.534322 4.316879 4.359955 4.559883 20 H 5.027127 6.081325 4.782877 5.125284 5.069353 21 H 4.722638 5.773758 4.817540 4.537435 4.426536 22 H 4.908132 6.004319 4.679553 4.662142 5.304460 16 17 18 19 20 16 H 0.000000 17 H 1.765502 0.000000 18 H 2.478701 3.072482 0.000000 19 N 2.612809 2.668868 2.118756 0.000000 20 H 3.365626 2.848049 2.808136 1.057922 0.000000 21 H 2.285636 2.524372 2.754668 1.024679 1.720552 22 H 3.283010 3.650465 2.273802 1.023393 1.694027 21 22 21 H 0.000000 22 H 1.658964 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731801 0.625291 0.365485 2 6 0 1.206195 -0.865342 0.204872 3 8 0 2.211435 -1.007185 -0.557833 4 8 0 0.571689 -1.734652 0.831116 5 6 0 -0.412635 1.081552 -0.557694 6 6 0 -1.820872 0.464172 -0.340709 7 6 0 -2.014547 -0.885863 -1.048909 8 1 0 -3.059053 -1.210569 -0.966151 9 1 0 -1.772937 -0.810021 -2.116436 10 1 0 -1.378532 -1.653707 -0.600722 11 6 0 -2.201846 0.369247 1.143708 12 1 0 -3.253554 0.077489 1.251550 13 1 0 -1.587513 -0.384497 1.649376 14 1 0 -2.066565 1.327284 1.661869 15 1 0 -2.513968 1.176163 -0.812285 16 1 0 -0.507500 2.167626 -0.418582 17 1 0 -0.104504 0.919210 -1.600128 18 1 0 0.499341 0.832647 1.411188 19 7 0 1.964661 1.435399 0.004542 20 1 0 2.526362 0.714693 -0.528632 21 1 0 1.771102 2.260006 -0.572109 22 1 0 2.501122 1.736241 0.822489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2106429 1.1576294 0.9685216 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.3099092566 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.81D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006850 0.002896 0.004706 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7385283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 302. Iteration 1 A*A^-1 deviation from orthogonality is 5.59D-15 for 1406 709. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 5.40D-10 for 1391 1390. Iteration 2 A*A^-1 deviation from unit magnitude is 9.66D-15 for 195. Iteration 2 A*A^-1 deviation from orthogonality is 8.62D-15 for 1217 241. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 88. Iteration 2 A^-1*A deviation from orthogonality is 6.66D-16 for 1468 65. Error on total polarization charges = 0.00653 SCF Done: E(RB3LYP) = -441.682962466 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0096 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 -0.001230798 0.001654464 0.000609510 2 6 0.000374329 0.000882590 0.001355566 3 8 -0.001336097 -0.000969924 -0.001851290 4 8 0.000867923 -0.000411170 -0.000929864 5 6 -0.000121922 -0.001644507 -0.000175923 6 6 -0.000094289 0.000121144 -0.000008392 7 6 0.000041274 0.000647615 -0.000259110 8 1 -0.000096570 0.000092548 0.000115308 9 1 -0.000113359 -0.000033541 0.000135460 10 1 0.000402755 -0.000040945 0.000394840 11 6 -0.001081949 0.000156974 0.000207172 12 1 0.000061616 0.000290593 -0.000084846 13 1 0.000310516 -0.000236754 -0.000332819 14 1 0.000191212 -0.000265378 -0.000115107 15 1 0.000257290 0.000584380 0.000310504 16 1 0.000360550 0.000142824 0.000026969 17 1 -0.000212210 -0.000088940 -0.000276923 18 1 0.000590030 -0.000639889 0.000466533 19 7 0.001203525 0.000716488 -0.000603392 20 1 0.000374553 -0.000601033 0.000250500 21 1 -0.001052318 0.000281856 0.000668068 22 1 0.000303939 -0.000639393 0.000097236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851290 RMS 0.000645227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213882 RMS 0.000493350 Search for a local minimum. Step number 14 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -3.26D-04 DEPred=-2.94D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 2.6573D+00 7.9786D-01 Trust test= 1.11D+00 RLast= 2.66D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 1 1 0 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00222 0.00292 0.00304 0.00429 Eigenvalues --- 0.00745 0.03069 0.03380 0.04203 0.04735 Eigenvalues --- 0.04848 0.04981 0.05049 0.05340 0.05402 Eigenvalues --- 0.05528 0.05545 0.05595 0.06011 0.06285 Eigenvalues --- 0.07793 0.09113 0.12534 0.14830 0.15139 Eigenvalues --- 0.15933 0.15981 0.15996 0.16007 0.16019 Eigenvalues --- 0.16127 0.16163 0.16675 0.17851 0.18408 Eigenvalues --- 0.19405 0.22802 0.25987 0.27061 0.28412 Eigenvalues --- 0.28742 0.28787 0.29891 0.31513 0.31694 Eigenvalues --- 0.31790 0.31934 0.31970 0.32090 0.32147 Eigenvalues --- 0.32167 0.32180 0.32213 0.32332 0.32444 Eigenvalues --- 0.34950 0.41363 0.47760 0.63671 0.98783 RFO step: Lambda=-2.93634414D-04 EMin= 1.31475943D-03 Quartic linear search produced a step of 0.15043. Iteration 1 RMS(Cart)= 0.03426148 RMS(Int)= 0.00063480 Iteration 2 RMS(Cart)= 0.00069681 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97164 -0.00144 0.00028 -0.00341 -0.00314 2.96851 R2 2.90930 0.00017 0.00001 0.00379 0.00380 2.91310 R3 2.06191 -0.00069 0.00013 -0.00219 -0.00207 2.05984 R4 2.86996 -0.00001 0.00041 -0.00020 0.00021 2.87017 R5 2.39954 -0.00221 0.00012 -0.00189 -0.00177 2.39777 R6 2.35305 -0.00076 0.00054 -0.00264 -0.00210 2.35095 R7 2.93448 -0.00117 0.00056 -0.00332 -0.00276 2.93171 R8 2.07690 0.00001 -0.00006 -0.00002 -0.00008 2.07682 R9 2.07695 -0.00030 0.00017 -0.00093 -0.00075 2.07620 R10 2.90407 0.00015 0.00010 0.00053 0.00063 2.90470 R11 2.90160 0.00057 -0.00003 0.00214 0.00211 2.90371 R12 2.07844 -0.00039 0.00005 -0.00127 -0.00122 2.07722 R13 2.07292 -0.00006 0.00008 0.00012 0.00020 2.07312 R14 2.07332 -0.00010 0.00001 -0.00038 -0.00036 2.07295 R15 2.06575 0.00008 0.00018 -0.00071 -0.00053 2.06522 R16 2.07254 -0.00030 0.00017 -0.00099 -0.00082 2.07172 R17 2.07116 -0.00051 -0.00016 -0.00162 -0.00178 2.06938 R18 2.07408 -0.00005 0.00013 -0.00009 0.00003 2.07411 R19 1.99918 0.00020 -0.00058 0.00446 0.00388 2.00306 R20 1.93636 -0.00122 0.00018 -0.00428 -0.00410 1.93226 R21 1.93393 -0.00067 -0.00003 -0.00215 -0.00218 1.93175 A1 2.03079 -0.00055 -0.00016 -0.00317 -0.00334 2.02745 A2 1.92016 0.00015 0.00071 -0.00167 -0.00098 1.91919 A3 1.80953 -0.00025 -0.00067 -0.00103 -0.00171 1.80782 A4 1.93906 -0.00021 0.00010 -0.00384 -0.00377 1.93529 A5 1.87848 0.00048 -0.00078 0.00262 0.00184 1.88031 A6 1.87481 0.00049 0.00080 0.00866 0.00946 1.88426 A7 1.98894 -0.00109 -0.00048 -0.00219 -0.00269 1.98625 A8 2.04507 -0.00031 0.00045 -0.00080 -0.00037 2.04469 A9 2.24915 0.00140 0.00006 0.00306 0.00309 2.25224 A10 2.06294 -0.00142 -0.00016 0.00077 0.00061 2.06355 A11 1.85576 0.00060 -0.00002 0.00120 0.00118 1.85694 A12 1.89290 0.00034 -0.00030 0.00088 0.00058 1.89348 A13 1.87226 0.00060 0.00062 0.00137 0.00199 1.87425 A14 1.90504 0.00031 -0.00003 -0.00068 -0.00071 1.90432 A15 1.86525 -0.00035 -0.00009 -0.00408 -0.00417 1.86108 A16 1.98140 -0.00077 -0.00105 0.00046 -0.00060 1.98080 A17 1.96565 0.00019 0.00000 -0.00012 -0.00013 1.96552 A18 1.82781 0.00003 0.00127 -0.00568 -0.00441 1.82340 A19 1.93900 0.00055 -0.00024 0.00495 0.00471 1.94371 A20 1.86678 0.00012 0.00011 -0.00137 -0.00127 1.86551 A21 1.87357 -0.00013 0.00010 0.00100 0.00110 1.87467 A22 1.92333 -0.00003 0.00025 -0.00111 -0.00086 1.92247 A23 1.93897 0.00006 0.00032 0.00018 0.00050 1.93947 A24 1.93350 0.00064 -0.00016 0.00591 0.00575 1.93925 A25 1.87922 -0.00004 -0.00012 -0.00116 -0.00129 1.87794 A26 1.89142 -0.00024 -0.00083 0.00005 -0.00078 1.89063 A27 1.89585 -0.00042 0.00052 -0.00411 -0.00360 1.89225 A28 1.92776 0.00002 0.00025 -0.00063 -0.00038 1.92739 A29 1.92781 0.00003 -0.00138 0.00118 -0.00020 1.92761 A30 1.95181 -0.00019 0.00002 -0.00178 -0.00176 1.95005 A31 1.88514 0.00002 0.00120 0.00113 0.00233 1.88746 A32 1.87966 -0.00005 -0.00033 -0.00198 -0.00231 1.87735 A33 1.88956 0.00018 0.00031 0.00214 0.00245 1.89201 A34 1.75931 -0.00067 -0.00164 -0.00498 -0.00662 1.75269 A35 1.99289 0.00035 0.00020 0.00148 0.00168 1.99457 A36 1.97402 -0.00028 0.00074 -0.00246 -0.00172 1.97230 A37 1.94433 0.00014 0.00083 0.00407 0.00490 1.94922 A38 1.90154 0.00054 -0.00020 0.00328 0.00308 1.90462 A39 1.88835 -0.00007 0.00001 -0.00115 -0.00114 1.88721 D1 1.67006 0.00055 0.00405 0.04012 0.04417 1.71423 D2 -1.47903 0.00082 0.00577 0.04870 0.05447 -1.42456 D3 -2.38869 -0.00008 0.00469 0.03059 0.03528 -2.35341 D4 0.74541 0.00020 0.00641 0.03917 0.04558 0.79099 D5 -0.38824 0.00043 0.00557 0.03929 0.04485 -0.34338 D6 2.74586 0.00070 0.00729 0.04786 0.05515 2.80101 D7 1.18278 -0.00033 -0.00600 0.02592 0.01992 1.20271 D8 -2.99660 -0.00001 -0.00531 0.02917 0.02387 -2.97273 D9 -0.99614 0.00005 -0.00557 0.02548 0.01992 -0.97622 D10 -1.03231 0.00012 -0.00695 0.03447 0.02751 -1.00480 D11 1.07149 0.00045 -0.00626 0.03772 0.03146 1.10295 D12 3.07195 0.00051 -0.00652 0.03403 0.02750 3.09946 D13 -3.08030 -0.00064 -0.00750 0.02458 0.01709 -3.06321 D14 -0.97650 -0.00031 -0.00681 0.02784 0.02103 -0.95547 D15 1.02396 -0.00025 -0.00707 0.02414 0.01708 1.04104 D16 0.33383 -0.00004 -0.00934 0.03749 0.02816 0.36199 D17 2.42005 -0.00013 -0.00928 0.03994 0.03066 2.45071 D18 -1.69347 -0.00017 -0.00849 0.03754 0.02904 -1.66443 D19 -1.82743 0.00050 -0.00838 0.04042 0.03205 -1.79538 D20 0.25879 0.00041 -0.00833 0.04287 0.03455 0.29334 D21 2.42845 0.00037 -0.00754 0.04047 0.03293 2.46138 D22 2.36645 0.00023 -0.00851 0.03882 0.03030 2.39676 D23 -1.83052 0.00013 -0.00845 0.04127 0.03281 -1.79771 D24 0.33914 0.00009 -0.00766 0.03886 0.03119 0.37033 D25 -1.47295 0.00022 0.00180 0.01915 0.02095 -1.45200 D26 0.74977 0.00049 0.00056 0.02630 0.02686 0.77664 D27 2.78010 0.00045 0.00142 0.02406 0.02549 2.80559 D28 2.71496 -0.00009 0.00144 0.01596 0.01740 2.73236 D29 -1.34550 0.00018 0.00019 0.02311 0.02331 -1.32219 D30 0.68483 0.00014 0.00106 0.02087 0.02193 0.70676 D31 0.70000 -0.00016 0.00123 0.02037 0.02160 0.72160 D32 2.92273 0.00011 -0.00001 0.02753 0.02751 2.95023 D33 -1.33013 0.00007 0.00085 0.02528 0.02613 -1.30400 D34 -3.01798 0.00009 0.00032 -0.01588 -0.01556 -3.03353 D35 -0.93668 0.00006 0.00053 -0.01793 -0.01740 -0.95408 D36 1.17221 0.00000 0.00129 -0.01901 -0.01772 1.15449 D37 1.02867 0.00000 0.00141 -0.02034 -0.01892 1.00975 D38 3.10996 -0.00003 0.00163 -0.02239 -0.02077 3.08919 D39 -1.06433 -0.00009 0.00239 -0.02347 -0.02109 -1.08541 D40 -1.01087 -0.00022 0.00137 -0.02339 -0.02203 -1.03289 D41 1.07043 -0.00025 0.00158 -0.02545 -0.02387 1.04655 D42 -3.10386 -0.00030 0.00234 -0.02653 -0.02419 -3.12805 D43 2.98825 0.00013 0.00676 0.00639 0.01316 3.00140 D44 -1.21055 0.00019 0.00753 0.00815 0.01569 -1.19487 D45 0.89513 0.00031 0.00699 0.01049 0.01748 0.91261 D46 -1.04993 -0.00030 0.00512 0.01109 0.01621 -1.03372 D47 1.03446 -0.00024 0.00589 0.01285 0.01874 1.05319 D48 3.14014 -0.00012 0.00535 0.01518 0.02053 -3.12251 D49 0.98545 0.00006 0.00517 0.01272 0.01790 1.00334 D50 3.06983 0.00013 0.00594 0.01448 0.02043 3.09026 D51 -1.10767 0.00024 0.00540 0.01682 0.02222 -1.08545 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.176232 0.001800 NO RMS Displacement 0.034263 0.001200 NO Predicted change in Energy=-1.589902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006304 0.025221 -0.105563 2 6 0 -0.029356 0.142544 1.460509 3 8 0 0.736554 1.041586 1.924271 4 8 0 -0.781345 -0.637914 2.071333 5 6 0 0.905669 -1.085302 -0.683707 6 6 0 0.481701 -2.561467 -0.464579 7 6 0 0.907733 -3.125117 0.900512 8 1 0 0.680103 -4.196930 0.954513 9 1 0 1.986930 -3.006943 1.057632 10 1 0 0.382858 -2.620873 1.715742 11 6 0 -1.015676 -2.790674 -0.722259 12 1 0 -1.248711 -3.861642 -0.697569 13 1 0 -1.616590 -2.293130 0.046200 14 1 0 -1.322379 -2.407509 -1.703983 15 1 0 1.036777 -3.123125 -1.229243 16 1 0 0.951290 -0.914278 -1.768365 17 1 0 1.925214 -0.943119 -0.299779 18 1 0 -1.008318 -0.053831 -0.496000 19 7 0 0.576558 1.360809 -0.550366 20 1 0 1.055473 1.671781 0.342654 21 1 0 1.235063 1.298115 -1.330086 22 1 0 -0.145366 2.041000 -0.797632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570865 0.000000 3 O 2.384637 1.268846 0.000000 4 O 2.408114 1.244070 2.268561 0.000000 5 C 1.541547 2.641881 3.369541 3.261352 0.000000 6 C 2.654402 3.358396 4.330537 3.424353 1.551396 7 C 3.427738 3.445191 4.294043 3.226451 2.582751 8 H 4.405033 4.426104 5.327820 4.006209 3.523758 9 H 3.803935 3.761249 4.324939 3.781962 2.809643 10 H 3.234309 2.805626 3.685402 2.326787 2.896319 11 C 3.058434 3.786961 4.976008 3.534606 2.569309 12 H 4.127133 4.709313 5.903979 4.275239 3.514201 13 H 2.834001 3.232969 4.492747 2.745639 2.890225 14 H 3.199768 4.264820 5.412920 4.204425 2.784492 15 H 3.498086 4.363026 5.232552 4.513938 2.113651 16 H 2.130861 3.536123 4.184147 4.221574 1.099006 17 H 2.158151 2.845632 3.209107 3.611202 1.098676 18 H 1.090021 2.196555 3.178401 2.642701 2.182318 19 N 1.518827 2.427945 2.500266 3.565403 2.471750 20 H 2.003201 2.182892 1.732157 3.420077 2.945736 21 H 2.151643 3.274373 3.302297 4.402700 2.491382 22 H 2.136663 2.952421 3.030738 3.976432 3.300214 6 7 8 9 10 6 C 0.000000 7 C 1.537101 0.000000 8 H 2.174379 1.097047 0.000000 9 H 2.186616 1.096959 1.770451 0.000000 10 H 2.183369 1.092867 1.775326 1.776291 0.000000 11 C 1.536579 2.538649 2.768535 3.497203 2.815774 12 H 2.176939 2.783268 2.561663 3.778970 3.166323 13 H 2.176172 2.791820 3.118379 3.810234 2.625373 14 H 2.194204 3.503106 3.778831 4.351709 3.827255 15 H 1.099217 2.133661 2.459483 2.479130 3.058235 16 H 2.152581 3.465922 4.273571 3.665796 3.921044 17 H 2.174843 2.690183 3.702814 2.470981 3.042375 18 H 2.917085 3.879987 4.703193 4.483989 3.662906 19 N 3.924360 4.726336 5.758805 4.863339 4.585472 20 H 4.347554 4.831487 5.912447 4.823823 4.556825 21 H 4.026541 4.964645 5.976863 4.979963 5.036049 22 H 4.656913 5.539086 6.531705 5.785363 5.322511 11 12 13 14 15 11 C 0.000000 12 H 1.096306 0.000000 13 H 1.095069 1.774474 0.000000 14 H 1.097572 1.769971 1.778421 0.000000 15 H 2.140121 2.459987 3.058758 2.510598 0.000000 16 H 2.912758 3.830609 3.433349 2.720930 2.275295 17 H 3.498684 4.330105 3.806128 3.829242 2.530939 18 H 2.746190 3.820713 2.382947 2.664144 3.760402 19 N 4.449670 5.534190 4.303145 4.374587 4.558326 20 H 5.033607 6.083592 4.790441 5.146213 5.046021 21 H 4.706749 5.761276 4.787811 4.517960 4.426833 22 H 4.910010 6.005710 4.654163 4.689996 5.315255 16 17 18 19 20 16 H 0.000000 17 H 1.762415 0.000000 18 H 2.489849 3.071635 0.000000 19 N 2.607674 2.681370 2.125086 0.000000 20 H 3.339903 2.829641 2.817855 1.059975 0.000000 21 H 2.273169 2.561439 2.748857 1.022509 1.723351 22 H 3.298279 3.666077 2.285603 1.022240 1.696641 21 22 21 H 0.000000 22 H 1.655588 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727362 0.627953 0.353455 2 6 0 1.217430 -0.858506 0.219702 3 8 0 2.259980 -0.992019 -0.491098 4 8 0 0.551020 -1.730861 0.805027 5 6 0 -0.415070 1.054496 -0.589561 6 6 0 -1.823031 0.445057 -0.359213 7 6 0 -2.003437 -0.940220 -1.000415 8 1 0 -3.044821 -1.270333 -0.900127 9 1 0 -1.765347 -0.914373 -2.070912 10 1 0 -1.360038 -1.682484 -0.521416 11 6 0 -2.226076 0.432410 1.123511 12 1 0 -3.274175 0.129973 1.232631 13 1 0 -1.606532 -0.276912 1.682261 14 1 0 -2.117818 1.423504 1.582506 15 1 0 -2.507292 1.129609 -0.880223 16 1 0 -0.508885 2.144934 -0.489771 17 1 0 -0.103549 0.859104 -1.624871 18 1 0 0.475701 0.844815 1.391619 19 7 0 1.956336 1.442777 -0.010576 20 1 0 2.511459 0.720677 -0.552754 21 1 0 1.759114 2.270944 -0.576939 22 1 0 2.496766 1.737004 0.805721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2355353 1.1565577 0.9600466 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.4982981843 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.81D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.012711 0.002990 -0.001935 Ang= 1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 1318 565. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-09 for 1437 1431. Iteration 2 A*A^-1 deviation from unit magnitude is 9.10D-15 for 217. Iteration 2 A*A^-1 deviation from orthogonality is 8.20D-15 for 1355 124. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 317. Iteration 2 A^-1*A deviation from orthogonality is 5.89D-16 for 1540 996. Error on total polarization charges = 0.00656 SCF Done: E(RB3LYP) = -441.682967404 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0095 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 0.000172915 0.000705358 0.000165204 2 6 0.001271963 0.000066802 -0.000264373 3 8 -0.000003666 -0.000612914 0.000519259 4 8 -0.000896367 0.000455849 0.000198657 5 6 -0.000122951 -0.000223423 0.000048550 6 6 -0.000098863 0.000257241 0.000394598 7 6 -0.000239831 -0.000362556 0.000194198 8 1 0.000113170 -0.000054330 -0.000108896 9 1 0.000204136 0.000078207 -0.000230329 10 1 0.000063997 0.000042124 -0.000293507 11 6 0.000431872 0.000251518 -0.000216577 12 1 -0.000095811 0.000088361 0.000235593 13 1 -0.000241828 -0.000427950 0.000080966 14 1 0.000046305 0.000096185 0.000129018 15 1 0.000096219 -0.000015082 -0.000045416 16 1 -0.000028463 -0.000054184 -0.000114713 17 1 0.000064172 -0.000061431 0.000020253 18 1 -0.000009078 0.000347468 -0.000265135 19 7 0.001151370 -0.001386072 -0.000367618 20 1 -0.001728229 0.000720177 0.000141953 21 1 0.000031887 -0.000160412 -0.000683299 22 1 -0.000182920 0.000249063 0.000461612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728229 RMS 0.000448436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259331 RMS 0.000341902 Search for a local minimum. Step number 15 out of a maximum of 121 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 13 14 15 DE= -4.94D-06 DEPred=-1.59D-04 R= 3.11D-02 Trust test= 3.11D-02 RLast= 1.98D-01 DXMaxT set to 7.90D-01 ITU= -1 1 1 1 1 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00218 0.00289 0.00331 0.00447 Eigenvalues --- 0.01116 0.03039 0.03350 0.04139 0.04742 Eigenvalues --- 0.04815 0.04971 0.05049 0.05223 0.05408 Eigenvalues --- 0.05522 0.05583 0.05628 0.05905 0.07137 Eigenvalues --- 0.07646 0.09128 0.12559 0.14823 0.15031 Eigenvalues --- 0.15884 0.15969 0.16000 0.16005 0.16069 Eigenvalues --- 0.16150 0.16171 0.16674 0.17847 0.18351 Eigenvalues --- 0.19389 0.23004 0.26008 0.26953 0.28431 Eigenvalues --- 0.28736 0.28770 0.29905 0.31384 0.31585 Eigenvalues --- 0.31815 0.31947 0.31973 0.32093 0.32157 Eigenvalues --- 0.32170 0.32181 0.32227 0.32343 0.32574 Eigenvalues --- 0.34972 0.40839 0.47829 0.63332 0.98208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.99919450D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50812 0.49188 Iteration 1 RMS(Cart)= 0.03749679 RMS(Int)= 0.00062921 Iteration 2 RMS(Cart)= 0.00076476 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96851 0.00045 0.00154 -0.00381 -0.00227 2.96624 R2 2.91310 0.00036 -0.00187 0.00240 0.00053 2.91363 R3 2.05984 0.00008 0.00102 -0.00163 -0.00061 2.05923 R4 2.87017 -0.00065 -0.00010 -0.00208 -0.00218 2.86798 R5 2.39777 -0.00025 0.00087 -0.00126 -0.00039 2.39738 R6 2.35095 0.00036 0.00103 0.00002 0.00106 2.35201 R7 2.93171 -0.00002 0.00136 -0.00181 -0.00045 2.93126 R8 2.07682 0.00010 0.00004 0.00019 0.00023 2.07705 R9 2.07620 0.00006 0.00037 -0.00042 -0.00005 2.07615 R10 2.90470 -0.00026 -0.00031 -0.00004 -0.00036 2.90434 R11 2.90371 -0.00017 -0.00104 0.00123 0.00020 2.90391 R12 2.07722 0.00009 0.00060 -0.00087 -0.00027 2.07695 R13 2.07312 0.00003 -0.00010 -0.00001 -0.00011 2.07301 R14 2.07295 0.00017 0.00018 0.00001 0.00019 2.07314 R15 2.06522 -0.00024 0.00026 -0.00064 -0.00038 2.06484 R16 2.07172 -0.00006 0.00041 -0.00078 -0.00038 2.07134 R17 2.06938 -0.00001 0.00087 -0.00161 -0.00074 2.06864 R18 2.07411 -0.00009 -0.00002 -0.00019 -0.00020 2.07391 R19 2.00306 -0.00044 -0.00191 0.00210 0.00019 2.00326 R20 1.93226 0.00055 0.00202 -0.00194 0.00008 1.93234 R21 1.93175 0.00018 0.00107 -0.00136 -0.00029 1.93146 A1 2.02745 -0.00003 0.00164 -0.00060 0.00104 2.02849 A2 1.91919 -0.00001 0.00048 -0.00145 -0.00097 1.91822 A3 1.80782 0.00050 0.00084 -0.00022 0.00062 1.80844 A4 1.93529 0.00016 0.00185 -0.00335 -0.00148 1.93381 A5 1.88031 -0.00017 -0.00090 0.00162 0.00072 1.88104 A6 1.88426 -0.00049 -0.00465 0.00490 0.00024 1.88451 A7 1.98625 0.00093 0.00133 -0.00011 0.00121 1.98746 A8 2.04469 -0.00034 0.00018 -0.00157 -0.00139 2.04331 A9 2.25224 -0.00058 -0.00152 0.00169 0.00017 2.25241 A10 2.06355 0.00126 -0.00030 0.00229 0.00199 2.06554 A11 1.85694 -0.00055 -0.00058 0.00003 -0.00055 1.85639 A12 1.89348 -0.00014 -0.00028 -0.00034 -0.00063 1.89285 A13 1.87425 -0.00028 -0.00098 0.00332 0.00234 1.87659 A14 1.90432 -0.00056 0.00035 -0.00288 -0.00253 1.90180 A15 1.86108 0.00019 0.00205 -0.00283 -0.00078 1.86030 A16 1.98080 0.00023 0.00030 -0.00078 -0.00049 1.98031 A17 1.96552 0.00005 0.00006 0.00240 0.00247 1.96799 A18 1.82340 -0.00018 0.00217 -0.00439 -0.00222 1.82118 A19 1.94371 -0.00008 -0.00232 0.00360 0.00128 1.94499 A20 1.86551 -0.00015 0.00062 -0.00254 -0.00191 1.86360 A21 1.87467 0.00010 -0.00054 0.00093 0.00039 1.87506 A22 1.92247 0.00001 0.00043 -0.00036 0.00006 1.92253 A23 1.93947 -0.00036 -0.00025 -0.00127 -0.00151 1.93796 A24 1.93925 -0.00016 -0.00283 0.00277 -0.00006 1.93919 A25 1.87794 0.00010 0.00063 -0.00070 -0.00007 1.87786 A26 1.89063 0.00018 0.00039 0.00033 0.00071 1.89135 A27 1.89225 0.00024 0.00177 -0.00084 0.00093 1.89318 A28 1.92739 0.00001 0.00018 -0.00032 -0.00014 1.92725 A29 1.92761 0.00041 0.00010 -0.00003 0.00007 1.92768 A30 1.95005 -0.00009 0.00087 -0.00070 0.00017 1.95022 A31 1.88746 -0.00038 -0.00115 -0.00005 -0.00120 1.88627 A32 1.87735 0.00010 0.00114 -0.00116 -0.00002 1.87734 A33 1.89201 -0.00007 -0.00121 0.00229 0.00108 1.89310 A34 1.75269 0.00007 0.00326 -0.00590 -0.00264 1.75004 A35 1.99457 0.00004 -0.00083 0.00301 0.00218 1.99675 A36 1.97230 -0.00027 0.00085 -0.00276 -0.00191 1.97038 A37 1.94922 0.00069 -0.00241 0.00703 0.00462 1.95385 A38 1.90462 -0.00069 -0.00151 -0.00155 -0.00307 1.90155 A39 1.88721 0.00015 0.00056 -0.00001 0.00055 1.88775 D1 1.71423 -0.00035 -0.02173 0.01624 -0.00549 1.70874 D2 -1.42456 -0.00069 -0.02679 0.01493 -0.01186 -1.43642 D3 -2.35341 -0.00016 -0.01735 0.00982 -0.00754 -2.36095 D4 0.79099 -0.00050 -0.02242 0.00851 -0.01391 0.77708 D5 -0.34338 -0.00047 -0.02206 0.01470 -0.00736 -0.35074 D6 2.80101 -0.00081 -0.02713 0.01340 -0.01373 2.78728 D7 1.20271 -0.00020 -0.00980 -0.02967 -0.03947 1.16324 D8 -2.97273 -0.00018 -0.01174 -0.02377 -0.03551 -3.00825 D9 -0.97622 -0.00030 -0.00980 -0.02719 -0.03699 -1.01321 D10 -1.00480 -0.00031 -0.01353 -0.02415 -0.03768 -1.04247 D11 1.10295 -0.00029 -0.01547 -0.01825 -0.03372 1.06923 D12 3.09946 -0.00041 -0.01353 -0.02167 -0.03519 3.06426 D13 -3.06321 0.00029 -0.00840 -0.02916 -0.03757 -3.10078 D14 -0.95547 0.00031 -0.01035 -0.02326 -0.03361 -0.98908 D15 1.04104 0.00019 -0.00840 -0.02668 -0.03509 1.00595 D16 0.36199 -0.00076 -0.01385 -0.03197 -0.04582 0.31618 D17 2.45071 0.00012 -0.01508 -0.02585 -0.04093 2.40979 D18 -1.66443 0.00012 -0.01429 -0.02570 -0.03999 -1.70442 D19 -1.79538 -0.00091 -0.01576 -0.03196 -0.04773 -1.84311 D20 0.29334 -0.00003 -0.01700 -0.02585 -0.04284 0.25050 D21 2.46138 -0.00003 -0.01620 -0.02570 -0.04190 2.41948 D22 2.39676 -0.00074 -0.01491 -0.03161 -0.04651 2.35025 D23 -1.79771 0.00014 -0.01614 -0.02549 -0.04162 -1.83933 D24 0.37033 0.00014 -0.01534 -0.02534 -0.04068 0.32965 D25 -1.45200 -0.00042 -0.01031 -0.00799 -0.01829 -1.47029 D26 0.77664 -0.00028 -0.01321 -0.00156 -0.01477 0.76186 D27 2.80559 -0.00024 -0.01254 -0.00187 -0.01441 2.79118 D28 2.73236 -0.00032 -0.00856 -0.01224 -0.02080 2.71156 D29 -1.32219 -0.00018 -0.01146 -0.00582 -0.01728 -1.33947 D30 0.70676 -0.00014 -0.01079 -0.00613 -0.01692 0.68984 D31 0.72160 -0.00011 -0.01063 -0.00921 -0.01984 0.70176 D32 2.95023 0.00002 -0.01353 -0.00279 -0.01632 2.93392 D33 -1.30400 0.00006 -0.01285 -0.00310 -0.01595 -1.31995 D34 -3.03353 0.00021 0.00765 -0.00982 -0.00217 -3.03570 D35 -0.95408 0.00012 0.00856 -0.01174 -0.00318 -0.95727 D36 1.15449 0.00008 0.00872 -0.01179 -0.00307 1.15142 D37 1.00975 0.00001 0.00931 -0.01558 -0.00627 1.00347 D38 3.08919 -0.00008 0.01022 -0.01750 -0.00728 3.08191 D39 -1.08541 -0.00012 0.01037 -0.01755 -0.00717 -1.09259 D40 -1.03289 0.00002 0.01083 -0.01713 -0.00630 -1.03919 D41 1.04655 -0.00007 0.01174 -0.01905 -0.00731 1.03924 D42 -3.12805 -0.00011 0.01190 -0.01910 -0.00720 -3.13526 D43 3.00140 -0.00011 -0.00647 -0.00050 -0.00697 2.99443 D44 -1.19487 -0.00031 -0.00772 -0.00079 -0.00850 -1.20337 D45 0.91261 -0.00018 -0.00860 0.00163 -0.00697 0.90564 D46 -1.03372 0.00019 -0.00797 0.00350 -0.00447 -1.03820 D47 1.05319 -0.00002 -0.00922 0.00321 -0.00600 1.04719 D48 -3.12251 0.00011 -0.01010 0.00563 -0.00447 -3.12698 D49 1.00334 0.00002 -0.00880 0.00296 -0.00584 0.99750 D50 3.09026 -0.00018 -0.01005 0.00268 -0.00737 3.08289 D51 -1.08545 -0.00005 -0.01093 0.00509 -0.00584 -1.09129 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.140561 0.001800 NO RMS Displacement 0.037505 0.001200 NO Predicted change in Energy=-1.041002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003325 0.031254 -0.124353 2 6 0 -0.067184 0.128476 1.440710 3 8 0 0.705548 1.004235 1.936065 4 8 0 -0.855727 -0.639972 2.021045 5 6 0 0.898408 -1.085448 -0.697964 6 6 0 0.476855 -2.559921 -0.464919 7 6 0 0.933577 -3.119876 0.891531 8 1 0 0.703461 -4.190562 0.955246 9 1 0 2.017026 -3.005329 1.020216 10 1 0 0.431088 -2.610010 1.717037 11 6 0 -1.025326 -2.791563 -0.691168 12 1 0 -1.255453 -3.862901 -0.664263 13 1 0 -1.610466 -2.298718 0.091796 14 1 0 -1.353836 -2.406626 -1.664992 15 1 0 1.017096 -3.123171 -1.238772 16 1 0 0.940885 -0.921127 -1.783907 17 1 0 1.919527 -0.941845 -0.318848 18 1 0 -1.003000 -0.028582 -0.538082 19 7 0 0.601527 1.363166 -0.538471 20 1 0 1.022500 1.675897 0.382802 21 1 0 1.304972 1.298785 -1.277813 22 1 0 -0.104316 2.043044 -0.828662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569665 0.000000 3 O 2.384352 1.268639 0.000000 4 O 2.406501 1.244629 2.268969 0.000000 5 C 1.541825 2.641952 3.367800 3.266259 0.000000 6 C 2.656013 3.339893 4.303514 3.412037 1.551157 7 C 3.439042 3.443097 4.260439 3.259960 2.581982 8 H 4.413554 4.414031 5.286580 4.021652 3.523187 9 H 3.819144 3.787015 4.316869 3.853477 2.808807 10 H 3.248073 2.797131 3.631263 2.372628 2.893944 11 C 3.057400 3.740263 4.930148 3.466151 2.571309 12 H 4.128010 4.666261 5.856299 4.214016 3.514897 13 H 2.842501 3.176879 4.435622 2.653878 2.896583 14 H 3.187274 4.210416 5.370535 4.117772 2.784468 15 H 3.495720 4.350690 5.216525 4.505569 2.111605 16 H 2.130766 3.537800 4.195306 4.217170 1.099126 17 H 2.157911 2.861583 3.216459 3.642563 1.098652 18 H 1.089699 2.194547 3.179190 2.635264 2.181257 19 N 1.517672 2.426683 2.502594 3.561920 2.471697 20 H 2.000194 2.168200 1.721689 3.402179 2.967908 21 H 2.152066 3.262330 3.282541 4.394298 2.487184 22 H 2.134230 2.969343 3.062469 3.985477 3.287857 6 7 8 9 10 6 C 0.000000 7 C 1.536913 0.000000 8 H 2.174215 1.096988 0.000000 9 H 2.185438 1.097061 1.770438 0.000000 10 H 2.183011 1.092666 1.775573 1.776805 0.000000 11 C 1.536683 2.539690 2.767053 3.497204 2.820205 12 H 2.176783 2.786473 2.562716 3.779155 3.175649 13 H 2.176021 2.790346 3.111089 3.810506 2.627975 14 H 2.194335 3.503826 3.778962 4.351035 3.829549 15 H 1.099072 2.131942 2.459960 2.473211 3.056722 16 H 2.154228 3.463022 4.271830 3.655829 3.920310 17 H 2.172743 2.679727 3.695443 2.461821 3.023748 18 H 2.933088 3.917936 4.739633 4.517729 3.715635 19 N 3.925757 4.717290 5.751998 4.849422 4.571925 20 H 4.354138 4.823500 5.902950 4.827966 4.527577 21 H 4.029415 4.936451 5.956618 4.930857 5.001148 22 H 4.653747 5.540039 6.533964 5.779664 5.330869 11 12 13 14 15 11 C 0.000000 12 H 1.096106 0.000000 13 H 1.094677 1.773226 0.000000 14 H 1.097465 1.769711 1.778710 0.000000 15 H 2.140403 2.457995 3.058467 2.513250 0.000000 16 H 2.925508 3.838168 3.453318 2.736164 2.269797 17 H 3.497462 4.328092 3.804022 3.830482 2.533540 18 H 2.767309 3.844692 2.432957 2.654827 3.761415 19 N 4.464498 5.547610 4.324297 4.393612 4.559643 20 H 5.030428 6.079778 4.776480 5.148537 5.065628 21 H 4.743984 5.794413 4.828833 4.577034 4.431489 22 H 4.923474 6.019330 4.686857 4.696841 5.302409 16 17 18 19 20 16 H 0.000000 17 H 1.761978 0.000000 18 H 2.475360 3.069736 0.000000 19 N 2.623789 2.664289 2.124022 0.000000 20 H 3.383168 2.854741 2.802843 1.060077 0.000000 21 H 2.305797 2.513506 2.763302 1.022548 1.726165 22 H 3.285004 3.642172 2.276775 1.022087 1.694745 21 22 21 H 0.000000 22 H 1.655824 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740177 0.626956 0.367470 2 6 0 1.197196 -0.866448 0.210228 3 8 0 2.220638 -1.015545 -0.524471 4 8 0 0.529566 -1.729229 0.809377 5 6 0 -0.409301 1.087977 -0.550890 6 6 0 -1.815072 0.467365 -0.339379 7 6 0 -2.004151 -0.878446 -1.057112 8 1 0 -3.044033 -1.214610 -0.962132 9 1 0 -1.781132 -0.788657 -2.127506 10 1 0 -1.353829 -1.646310 -0.631217 11 6 0 -2.206101 0.372805 1.143709 12 1 0 -3.255274 0.071835 1.244211 13 1 0 -1.588516 -0.372309 1.655286 14 1 0 -2.086942 1.335139 1.657660 15 1 0 -2.502125 1.180479 -0.816229 16 1 0 -0.502299 2.173956 -0.409194 17 1 0 -0.103924 0.932899 -1.594792 18 1 0 0.508946 0.836220 1.411589 19 7 0 1.978543 1.420790 -0.006168 20 1 0 2.530047 0.678113 -0.523891 21 1 0 1.795331 2.238626 -0.591986 22 1 0 2.515834 1.726022 0.807966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2260017 1.1599362 0.9695180 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.8773071457 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.81D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.012750 -0.001106 0.004373 Ang= -1.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7385283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 712. Iteration 1 A*A^-1 deviation from orthogonality is 5.79D-15 for 1214 239. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-10 for 1379 1355. Iteration 2 A*A^-1 deviation from unit magnitude is 1.08D-14 for 100. Iteration 2 A*A^-1 deviation from orthogonality is 8.98D-15 for 1351 100. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 280. Iteration 2 A^-1*A deviation from orthogonality is 8.55D-16 for 1542 995. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -441.683052856 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0095 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 0.000688738 -0.000313876 -0.000042919 2 6 -0.000278980 -0.000440827 0.000155610 3 8 -0.000230371 0.000053590 0.000474355 4 8 0.000192567 0.000262083 0.000202598 5 6 -0.000032312 -0.000001183 0.000044901 6 6 -0.000197734 0.000107195 -0.000157939 7 6 0.000057155 0.000093204 -0.000060264 8 1 -0.000026583 0.000003271 0.000073792 9 1 0.000072476 0.000034187 -0.000067515 10 1 -0.000066025 -0.000045603 0.000048689 11 6 0.000285713 0.000082944 -0.000101806 12 1 0.000002351 -0.000146635 0.000052634 13 1 -0.000145893 0.000092480 0.000149589 14 1 0.000112173 0.000104568 -0.000002746 15 1 0.000017644 -0.000239308 -0.000117999 16 1 -0.000131523 0.000046420 0.000048361 17 1 0.000044702 0.000059343 0.000102204 18 1 -0.000280032 0.000162942 -0.000221698 19 7 -0.000898311 -0.000068066 -0.000388016 20 1 0.000759238 0.000014263 0.000283411 21 1 0.000309112 -0.000103049 -0.000240633 22 1 -0.000254104 0.000242056 -0.000234607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898311 RMS 0.000241293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839348 RMS 0.000201829 Search for a local minimum. Step number 16 out of a maximum of 121 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 13 14 15 16 DE= -8.55D-05 DEPred=-1.04D-04 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.3287D+00 5.4244D-01 Trust test= 8.21D-01 RLast= 1.81D-01 DXMaxT set to 7.90D-01 ITU= 1 -1 1 1 1 1 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00154 0.00214 0.00288 0.00352 0.00453 Eigenvalues --- 0.01183 0.03131 0.03334 0.04265 0.04768 Eigenvalues --- 0.04883 0.04977 0.05064 0.05354 0.05413 Eigenvalues --- 0.05554 0.05601 0.05636 0.05937 0.07187 Eigenvalues --- 0.07948 0.09166 0.12584 0.14877 0.15045 Eigenvalues --- 0.15819 0.15971 0.16001 0.16012 0.16078 Eigenvalues --- 0.16172 0.16302 0.16665 0.17847 0.18524 Eigenvalues --- 0.19943 0.22991 0.26017 0.27229 0.28322 Eigenvalues --- 0.28755 0.28861 0.29903 0.31240 0.31635 Eigenvalues --- 0.31932 0.31947 0.31984 0.32102 0.32163 Eigenvalues --- 0.32167 0.32182 0.32277 0.32356 0.32557 Eigenvalues --- 0.35685 0.42035 0.49538 0.63944 0.97876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-8.81934966D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57564 0.23010 0.19426 Iteration 1 RMS(Cart)= 0.00783190 RMS(Int)= 0.00006102 Iteration 2 RMS(Cart)= 0.00006463 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96624 0.00084 0.00157 0.00038 0.00195 2.96819 R2 2.91363 -0.00015 -0.00096 0.00000 -0.00096 2.91267 R3 2.05923 0.00033 0.00066 0.00019 0.00085 2.06008 R4 2.86798 0.00020 0.00089 -0.00031 0.00058 2.86856 R5 2.39738 0.00008 0.00051 -0.00057 -0.00006 2.39732 R6 2.35201 -0.00019 -0.00004 0.00007 0.00003 2.35203 R7 2.93126 -0.00014 0.00073 -0.00093 -0.00020 2.93106 R8 2.07705 -0.00005 -0.00008 -0.00001 -0.00009 2.07696 R9 2.07615 0.00009 0.00017 0.00000 0.00017 2.07632 R10 2.90434 -0.00003 0.00003 -0.00014 -0.00011 2.90423 R11 2.90391 -0.00028 -0.00049 -0.00026 -0.00076 2.90315 R12 2.07695 0.00022 0.00035 0.00015 0.00051 2.07745 R13 2.07301 0.00001 0.00001 -0.00002 -0.00001 2.07299 R14 2.07314 0.00006 -0.00001 0.00012 0.00011 2.07325 R15 2.06484 0.00005 0.00026 -0.00001 0.00025 2.06509 R16 2.07134 0.00014 0.00032 0.00003 0.00035 2.07169 R17 2.06864 0.00022 0.00066 -0.00007 0.00059 2.06923 R18 2.07391 0.00001 0.00008 -0.00008 0.00000 2.07391 R19 2.00326 0.00056 -0.00084 -0.00011 -0.00094 2.00231 R20 1.93234 0.00039 0.00076 0.00039 0.00116 1.93349 R21 1.93146 0.00040 0.00055 0.00039 0.00094 1.93240 A1 2.02849 0.00004 0.00021 0.00049 0.00070 2.02919 A2 1.91822 -0.00024 0.00060 0.00005 0.00065 1.91887 A3 1.80844 0.00065 0.00007 0.00143 0.00150 1.80994 A4 1.93381 0.00020 0.00136 -0.00027 0.00110 1.93491 A5 1.88104 -0.00051 -0.00066 -0.00087 -0.00153 1.87951 A6 1.88451 -0.00015 -0.00194 -0.00087 -0.00282 1.88169 A7 1.98746 0.00055 0.00001 0.00018 0.00019 1.98765 A8 2.04331 0.00011 0.00066 0.00002 0.00068 2.04399 A9 2.25241 -0.00066 -0.00067 -0.00020 -0.00087 2.25154 A10 2.06554 0.00004 -0.00096 -0.00011 -0.00107 2.06447 A11 1.85639 -0.00008 0.00001 -0.00008 -0.00007 1.85632 A12 1.89285 -0.00006 0.00015 -0.00039 -0.00024 1.89261 A13 1.87659 -0.00001 -0.00138 0.00098 -0.00040 1.87619 A14 1.90180 0.00005 0.00121 -0.00039 0.00082 1.90262 A15 1.86030 0.00006 0.00114 0.00003 0.00117 1.86147 A16 1.98031 -0.00009 0.00032 -0.00112 -0.00079 1.97952 A17 1.96799 -0.00015 -0.00102 0.00011 -0.00091 1.96708 A18 1.82118 0.00014 0.00180 -0.00006 0.00174 1.82292 A19 1.94499 0.00019 -0.00146 0.00136 -0.00010 1.94489 A20 1.86360 -0.00005 0.00106 -0.00064 0.00043 1.86402 A21 1.87506 -0.00005 -0.00038 0.00026 -0.00012 1.87494 A22 1.92253 0.00008 0.00014 0.00027 0.00042 1.92295 A23 1.93796 -0.00011 0.00055 -0.00084 -0.00030 1.93766 A24 1.93919 0.00003 -0.00109 0.00084 -0.00025 1.93894 A25 1.87786 0.00003 0.00028 0.00002 0.00030 1.87817 A26 1.89135 -0.00008 -0.00015 -0.00041 -0.00056 1.89078 A27 1.89318 0.00006 0.00030 0.00010 0.00040 1.89358 A28 1.92725 -0.00002 0.00013 -0.00004 0.00009 1.92735 A29 1.92768 0.00008 0.00001 0.00044 0.00045 1.92813 A30 1.95022 -0.00021 0.00027 -0.00102 -0.00075 1.94947 A31 1.88627 -0.00001 0.00005 -0.00022 -0.00016 1.88611 A32 1.87734 0.00013 0.00046 0.00027 0.00072 1.87806 A33 1.89310 0.00004 -0.00094 0.00059 -0.00035 1.89275 A34 1.75004 0.00021 0.00241 0.00018 0.00260 1.75264 A35 1.99675 -0.00022 -0.00125 -0.00003 -0.00128 1.99547 A36 1.97038 0.00011 0.00115 -0.00069 0.00046 1.97084 A37 1.95385 -0.00023 -0.00291 0.00097 -0.00195 1.95190 A38 1.90155 0.00013 0.00071 -0.00057 0.00014 1.90169 A39 1.88775 0.00002 -0.00001 0.00014 0.00013 1.88788 D1 1.70874 0.00004 -0.00625 -0.00077 -0.00702 1.70172 D2 -1.43642 -0.00010 -0.00555 -0.00222 -0.00777 -1.44419 D3 -2.36095 0.00013 -0.00366 -0.00069 -0.00435 -2.36530 D4 0.77708 -0.00001 -0.00295 -0.00214 -0.00509 0.77199 D5 -0.35074 0.00020 -0.00559 -0.00094 -0.00653 -0.35728 D6 2.78728 0.00005 -0.00489 -0.00239 -0.00728 2.78000 D7 1.16324 -0.00014 0.01288 -0.00594 0.00694 1.17018 D8 -3.00825 -0.00019 0.01043 -0.00478 0.00565 -3.00260 D9 -1.01321 -0.00020 0.01183 -0.00497 0.00686 -1.00636 D10 -1.04247 -0.00002 0.01064 -0.00618 0.00447 -1.03801 D11 1.06923 -0.00007 0.00820 -0.00502 0.00318 1.07241 D12 3.06426 -0.00008 0.00959 -0.00521 0.00438 3.06865 D13 -3.10078 0.00035 0.01262 -0.00445 0.00817 -3.09261 D14 -0.98908 0.00030 0.01018 -0.00330 0.00688 -0.98220 D15 1.00595 0.00029 0.01157 -0.00348 0.00809 1.01404 D16 0.31618 0.00033 0.01397 0.00620 0.02017 0.33635 D17 2.40979 0.00008 0.01141 0.00746 0.01887 2.42865 D18 -1.70442 0.00002 0.01133 0.00704 0.01837 -1.68605 D19 -1.84311 0.00018 0.01403 0.00528 0.01931 -1.82380 D20 0.25050 -0.00007 0.01147 0.00654 0.01801 0.26851 D21 2.41948 -0.00013 0.01138 0.00612 0.01751 2.43699 D22 2.35025 0.00031 0.01385 0.00657 0.02041 2.37066 D23 -1.83933 0.00006 0.01129 0.00782 0.01911 -1.82022 D24 0.32965 0.00000 0.01121 0.00741 0.01861 0.34826 D25 -1.47029 -0.00006 0.00369 -0.00262 0.00107 -1.46922 D26 0.76186 0.00000 0.00105 -0.00160 -0.00055 0.76131 D27 2.79118 -0.00005 0.00116 -0.00127 -0.00011 2.79107 D28 2.71156 0.00003 0.00545 -0.00324 0.00221 2.71376 D29 -1.33947 0.00009 0.00281 -0.00222 0.00059 -1.33889 D30 0.68984 0.00005 0.00292 -0.00189 0.00103 0.69088 D31 0.70176 -0.00005 0.00422 -0.00360 0.00062 0.70239 D32 2.93392 0.00001 0.00158 -0.00258 -0.00099 2.93292 D33 -1.31995 -0.00004 0.00169 -0.00224 -0.00055 -1.32050 D34 -3.03570 -0.00008 0.00394 -0.00293 0.00102 -3.03468 D35 -0.95727 -0.00007 0.00473 -0.00325 0.00148 -0.95579 D36 1.15142 -0.00005 0.00475 -0.00313 0.00161 1.15304 D37 1.00347 0.00004 0.00634 -0.00331 0.00303 1.00650 D38 3.08191 0.00005 0.00713 -0.00364 0.00349 3.08540 D39 -1.09259 0.00006 0.00714 -0.00352 0.00362 -1.08896 D40 -1.03919 0.00002 0.00695 -0.00398 0.00297 -1.03622 D41 1.03924 0.00003 0.00774 -0.00431 0.00343 1.04267 D42 -3.13526 0.00004 0.00776 -0.00419 0.00357 -3.13169 D43 2.99443 0.00003 0.00040 0.00112 0.00153 2.99596 D44 -1.20337 0.00006 0.00056 0.00111 0.00167 -1.20169 D45 0.90564 0.00003 -0.00044 0.00148 0.00104 0.90669 D46 -1.03820 -0.00005 -0.00125 0.00084 -0.00041 -1.03860 D47 1.04719 -0.00002 -0.00109 0.00083 -0.00026 1.04693 D48 -3.12698 -0.00006 -0.00209 0.00120 -0.00089 -3.12788 D49 0.99750 -0.00003 -0.00100 0.00098 -0.00002 0.99748 D50 3.08289 0.00000 -0.00084 0.00097 0.00013 3.08301 D51 -1.09129 -0.00003 -0.00184 0.00133 -0.00051 -1.09179 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.035296 0.001800 NO RMS Displacement 0.007834 0.001200 NO Predicted change in Energy=-1.391152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003416 0.028919 -0.121110 2 6 0 -0.064629 0.129671 1.444876 3 8 0 0.711762 1.003649 1.937566 4 8 0 -0.855428 -0.633921 2.028571 5 6 0 0.900794 -1.085336 -0.694525 6 6 0 0.478630 -2.560087 -0.465087 7 6 0 0.930840 -3.120730 0.892524 8 1 0 0.702139 -4.191802 0.954712 9 1 0 2.013629 -3.004250 1.025440 10 1 0 0.423802 -2.612567 1.716473 11 6 0 -1.022833 -2.789775 -0.695333 12 1 0 -1.254439 -3.861010 -0.669552 13 1 0 -1.610034 -2.296497 0.086249 14 1 0 -1.347655 -2.403306 -1.669788 15 1 0 1.020254 -3.123813 -1.238007 16 1 0 0.944978 -0.919317 -1.780095 17 1 0 1.920755 -0.941376 -0.312180 18 1 0 -1.003687 -0.032736 -0.533859 19 7 0 0.596874 1.361279 -0.541685 20 1 0 1.037770 1.671184 0.370606 21 1 0 1.286294 1.296719 -1.294939 22 1 0 -0.112745 2.044305 -0.816625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570699 0.000000 3 O 2.385372 1.268607 0.000000 4 O 2.407924 1.244643 2.268480 0.000000 5 C 1.541317 2.642976 3.365634 3.271597 0.000000 6 C 2.654637 3.343335 4.304335 3.421718 1.551049 7 C 3.436257 3.444004 4.260353 3.265820 2.581174 8 H 4.411360 4.416257 5.287609 4.029604 3.522723 9 H 3.815187 3.783722 4.311623 3.854378 2.806940 10 H 3.245133 2.798607 3.634394 2.376737 2.893591 11 C 3.054170 3.744572 4.932651 3.477842 2.570108 12 H 4.124868 4.670331 5.859003 4.225303 3.514260 13 H 2.837918 3.181264 4.439491 2.665747 2.894958 14 H 3.184260 4.214648 5.372294 4.129270 2.782751 15 H 3.495875 4.354308 5.216836 4.515339 2.113062 16 H 2.130240 3.538379 4.192039 4.222422 1.099080 17 H 2.157353 2.859395 3.210318 3.644289 1.098742 18 H 1.090147 2.196270 3.181950 2.636182 2.181933 19 N 1.517979 2.429171 2.507546 3.563176 2.470152 20 H 2.002176 2.178441 1.734143 3.412705 2.958322 21 H 2.151969 3.270104 3.296220 4.400007 2.486623 22 H 2.135185 2.963533 3.057507 3.977388 3.291933 6 7 8 9 10 6 C 0.000000 7 C 1.536854 0.000000 8 H 2.174461 1.096981 0.000000 9 H 2.185217 1.097117 1.770675 0.000000 10 H 2.182880 1.092799 1.775313 1.777215 0.000000 11 C 1.536282 2.539225 2.768367 3.496736 2.817972 12 H 2.176635 2.786313 2.564342 3.779855 3.173046 13 H 2.176229 2.790248 3.113286 3.809715 2.625647 14 H 2.193445 3.503095 3.779996 4.350128 3.827351 15 H 1.099341 2.132409 2.459637 2.474729 3.057136 16 H 2.153799 3.462558 4.271685 3.655132 3.919784 17 H 2.173322 2.679707 3.695310 2.460347 3.024762 18 H 2.930784 3.913141 4.735348 4.512817 3.709077 19 N 3.923895 4.717721 5.752129 4.849837 4.573914 20 H 4.349100 4.821439 5.901562 4.820871 4.531980 21 H 4.026900 4.942186 5.960372 4.940801 5.009492 22 H 4.655505 5.539661 6.533812 5.779497 5.328314 11 12 13 14 15 11 C 0.000000 12 H 1.096290 0.000000 13 H 1.094988 1.773523 0.000000 14 H 1.097465 1.770328 1.778740 0.000000 15 H 2.140160 2.457810 3.058844 2.512480 0.000000 16 H 2.923628 3.837225 3.450790 2.733232 2.271416 17 H 3.496870 4.328261 3.802838 3.829209 2.535960 18 H 2.761830 3.838877 2.424213 2.651085 3.761240 19 N 4.458509 5.542203 4.317878 4.384735 4.558526 20 H 5.028167 6.077937 4.778517 5.143435 5.057661 21 H 4.731916 5.783477 4.817427 4.557234 4.428896 22 H 4.920498 6.016464 4.679703 4.694053 5.307607 16 17 18 19 20 16 H 0.000000 17 H 1.762782 0.000000 18 H 2.477181 3.070364 0.000000 19 N 2.618387 2.665999 2.122530 0.000000 20 H 3.368207 2.841008 2.808727 1.059578 0.000000 21 H 2.294055 2.525356 2.755124 1.023161 1.725117 22 H 3.290913 3.647448 2.277682 1.022583 1.694822 21 22 21 H 0.000000 22 H 1.656797 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736835 0.626648 0.365706 2 6 0 1.200626 -0.865925 0.210084 3 8 0 2.222160 -1.012091 -0.527796 4 8 0 0.540146 -1.731018 0.813835 5 6 0 -0.411121 1.083751 -0.555658 6 6 0 -1.816788 0.464185 -0.341200 7 6 0 -2.004032 -0.885892 -1.051239 8 1 0 -3.043856 -1.222257 -0.956420 9 1 0 -1.778541 -0.802171 -2.121664 10 1 0 -1.354471 -1.651016 -0.618961 11 6 0 -2.206388 0.377073 1.142305 12 1 0 -3.255220 0.075121 1.245394 13 1 0 -1.587298 -0.364415 1.657982 14 1 0 -2.087451 1.342543 1.650390 15 1 0 -2.505475 1.173929 -0.821327 16 1 0 -0.504399 2.170216 -0.418295 17 1 0 -0.104581 0.923365 -1.598511 18 1 0 0.503770 0.836673 1.409732 19 7 0 1.972102 1.427466 -0.004516 20 1 0 2.521627 0.695962 -0.538961 21 1 0 1.782642 2.254331 -0.576581 22 1 0 2.515299 1.721282 0.810521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2221753 1.1599524 0.9688261 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.7461197525 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.81D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001030 -0.000279 -0.001076 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 888. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 1547 888. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 778. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-10 for 1380 1356. Iteration 2 A*A^-1 deviation from unit magnitude is 9.21D-15 for 330. Iteration 2 A*A^-1 deviation from orthogonality is 8.53D-15 for 1227 501. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 207. Iteration 2 A^-1*A deviation from orthogonality is 6.92D-16 for 1170 243. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -441.683066082 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0095 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 0.000003539 0.000124643 -0.000034090 2 6 0.000038059 0.000128988 0.000143810 3 8 -0.000101656 -0.000161784 -0.000094249 4 8 0.000082284 0.000025058 -0.000097883 5 6 0.000002199 -0.000156173 0.000055624 6 6 -0.000060079 0.000030974 -0.000014956 7 6 0.000032366 0.000059311 -0.000006828 8 1 -0.000006462 -0.000005086 0.000037162 9 1 0.000014890 0.000008594 -0.000019965 10 1 0.000015873 -0.000011282 0.000023986 11 6 0.000052660 0.000030614 -0.000041854 12 1 -0.000004660 -0.000011770 0.000015903 13 1 -0.000039211 -0.000022431 0.000054105 14 1 0.000030024 0.000027090 -0.000002027 15 1 0.000003867 -0.000039928 -0.000004460 16 1 -0.000024823 0.000020372 -0.000001109 17 1 0.000017976 0.000010422 -0.000015191 18 1 -0.000030020 -0.000036369 -0.000007241 19 7 0.000069521 -0.000120879 -0.000109113 20 1 -0.000027105 0.000091513 0.000065075 21 1 -0.000086759 -0.000002133 -0.000007401 22 1 0.000017517 0.000010256 0.000060702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161784 RMS 0.000059327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213611 RMS 0.000038911 Search for a local minimum. Step number 17 out of a maximum of 121 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 13 14 15 16 17 DE= -1.32D-05 DEPred=-1.39D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 1.3287D+00 1.8922D-01 Trust test= 9.51D-01 RLast= 6.31D-02 DXMaxT set to 7.90D-01 ITU= 1 1 -1 1 1 1 1 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00147 0.00222 0.00285 0.00362 0.00421 Eigenvalues --- 0.01182 0.03146 0.03390 0.04305 0.04767 Eigenvalues --- 0.04872 0.04985 0.05081 0.05382 0.05416 Eigenvalues --- 0.05558 0.05607 0.05642 0.05969 0.07164 Eigenvalues --- 0.08188 0.09137 0.12573 0.14852 0.15153 Eigenvalues --- 0.15568 0.15972 0.16001 0.16011 0.16082 Eigenvalues --- 0.16109 0.16174 0.16651 0.17586 0.18523 Eigenvalues --- 0.20542 0.23062 0.25997 0.27426 0.28178 Eigenvalues --- 0.28725 0.28813 0.29912 0.31518 0.31624 Eigenvalues --- 0.31904 0.31952 0.32006 0.32098 0.32160 Eigenvalues --- 0.32168 0.32182 0.32251 0.32357 0.32848 Eigenvalues --- 0.36105 0.42342 0.49240 0.63389 0.97781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-3.54909700D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11369 -0.04870 -0.02984 -0.03515 Iteration 1 RMS(Cart)= 0.00186668 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96819 -0.00004 -0.00004 -0.00016 -0.00020 2.96799 R2 2.91267 0.00004 0.00006 0.00005 0.00011 2.91278 R3 2.06008 0.00003 -0.00002 0.00017 0.00015 2.06023 R4 2.86856 -0.00003 -0.00007 -0.00010 -0.00017 2.86839 R5 2.39732 -0.00021 -0.00009 -0.00025 -0.00035 2.39697 R6 2.35203 -0.00011 0.00000 -0.00009 -0.00009 2.35194 R7 2.93106 -0.00007 -0.00015 -0.00008 -0.00023 2.93083 R8 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 R9 2.07632 0.00002 -0.00001 0.00008 0.00007 2.07639 R10 2.90423 0.00002 -0.00001 0.00006 0.00005 2.90428 R11 2.90315 -0.00004 0.00000 -0.00022 -0.00022 2.90294 R12 2.07745 0.00003 0.00000 0.00013 0.00012 2.07758 R13 2.07299 0.00001 0.00000 0.00005 0.00005 2.07304 R14 2.07325 0.00001 0.00001 0.00001 0.00003 2.07328 R15 2.06509 0.00001 -0.00001 0.00002 0.00001 2.06510 R16 2.07169 0.00001 -0.00001 0.00007 0.00006 2.07175 R17 2.06923 0.00005 -0.00004 0.00020 0.00015 2.06938 R18 2.07391 0.00001 -0.00001 0.00004 0.00003 2.07394 R19 2.00231 0.00008 0.00004 -0.00001 0.00003 2.00235 R20 1.93349 -0.00005 -0.00001 -0.00010 -0.00011 1.93339 R21 1.93240 -0.00003 0.00001 -0.00006 -0.00005 1.93236 A1 2.02919 -0.00006 0.00003 -0.00031 -0.00028 2.02891 A2 1.91887 0.00001 -0.00002 0.00001 -0.00001 1.91886 A3 1.80994 0.00002 0.00015 -0.00015 0.00000 1.80993 A4 1.93491 0.00000 -0.00010 -0.00002 -0.00012 1.93479 A5 1.87951 0.00005 -0.00006 0.00033 0.00026 1.87977 A6 1.88169 -0.00001 0.00003 0.00018 0.00021 1.88190 A7 1.98765 0.00003 0.00001 0.00002 0.00003 1.98767 A8 2.04399 -0.00009 -0.00003 -0.00032 -0.00034 2.04364 A9 2.25154 0.00005 0.00002 0.00030 0.00032 2.25186 A10 2.06447 -0.00006 0.00003 -0.00025 -0.00022 2.06425 A11 1.85632 -0.00001 0.00000 -0.00038 -0.00039 1.85594 A12 1.89261 0.00003 -0.00005 0.00018 0.00014 1.89275 A13 1.87619 0.00004 0.00018 0.00003 0.00020 1.87639 A14 1.90262 0.00002 -0.00010 0.00034 0.00024 1.90286 A15 1.86147 -0.00001 -0.00006 0.00010 0.00003 1.86150 A16 1.97952 -0.00006 -0.00014 -0.00020 -0.00035 1.97917 A17 1.96708 -0.00004 0.00005 -0.00036 -0.00030 1.96678 A18 1.82292 0.00004 -0.00010 0.00045 0.00035 1.82327 A19 1.94489 0.00009 0.00024 0.00036 0.00060 1.94548 A20 1.86402 -0.00001 -0.00012 0.00000 -0.00012 1.86390 A21 1.87494 -0.00002 0.00005 -0.00023 -0.00017 1.87477 A22 1.92295 0.00003 0.00002 0.00019 0.00022 1.92316 A23 1.93766 -0.00004 -0.00011 -0.00019 -0.00031 1.93735 A24 1.93894 0.00004 0.00017 0.00019 0.00036 1.93930 A25 1.87817 0.00000 -0.00002 0.00005 0.00004 1.87820 A26 1.89078 -0.00004 -0.00005 -0.00030 -0.00034 1.89044 A27 1.89358 0.00000 -0.00002 0.00004 0.00002 1.89360 A28 1.92735 0.00001 -0.00001 0.00007 0.00006 1.92740 A29 1.92813 0.00004 0.00005 0.00019 0.00024 1.92837 A30 1.94947 -0.00007 -0.00014 -0.00043 -0.00056 1.94891 A31 1.88611 -0.00003 -0.00001 -0.00012 -0.00013 1.88597 A32 1.87806 0.00003 0.00000 0.00020 0.00020 1.87826 A33 1.89275 0.00002 0.00012 0.00009 0.00021 1.89296 A34 1.75264 0.00005 -0.00011 0.00066 0.00055 1.75319 A35 1.99547 -0.00001 0.00005 0.00003 0.00009 1.99556 A36 1.97084 0.00000 -0.00013 -0.00012 -0.00025 1.97059 A37 1.95190 0.00002 0.00025 0.00034 0.00059 1.95249 A38 1.90169 -0.00007 -0.00008 -0.00094 -0.00102 1.90068 A39 1.88788 0.00000 0.00001 0.00000 0.00001 1.88789 D1 1.70172 0.00001 0.00040 -0.00206 -0.00166 1.70006 D2 -1.44419 0.00005 0.00026 -0.00141 -0.00114 -1.44533 D3 -2.36530 -0.00004 0.00026 -0.00232 -0.00207 -2.36736 D4 0.77199 0.00000 0.00012 -0.00167 -0.00155 0.77043 D5 -0.35728 -0.00003 0.00036 -0.00219 -0.00184 -0.35911 D6 2.78000 0.00001 0.00022 -0.00154 -0.00132 2.77868 D7 1.17018 -0.00003 -0.00108 0.00018 -0.00090 1.16928 D8 -3.00260 -0.00003 -0.00083 -0.00026 -0.00109 -3.00368 D9 -1.00636 -0.00003 -0.00092 -0.00026 -0.00118 -1.00754 D10 -1.03801 0.00001 -0.00097 0.00043 -0.00054 -1.03855 D11 1.07241 0.00002 -0.00072 -0.00001 -0.00073 1.07168 D12 3.06865 0.00001 -0.00082 0.00000 -0.00082 3.06782 D13 -3.09261 -0.00001 -0.00091 0.00003 -0.00088 -3.09349 D14 -0.98220 0.00000 -0.00066 -0.00041 -0.00107 -0.98327 D15 1.01404 -0.00001 -0.00076 -0.00040 -0.00116 1.01288 D16 0.33635 -0.00005 0.00031 0.00257 0.00287 0.33922 D17 2.42865 0.00001 0.00056 0.00341 0.00397 2.43262 D18 -1.68605 0.00000 0.00051 0.00334 0.00385 -1.68220 D19 -1.82380 -0.00001 0.00022 0.00285 0.00307 -1.82073 D20 0.26851 0.00005 0.00048 0.00368 0.00416 0.27267 D21 2.43699 0.00004 0.00043 0.00362 0.00404 2.44103 D22 2.37066 -0.00003 0.00036 0.00259 0.00295 2.37361 D23 -1.82022 0.00003 0.00062 0.00342 0.00404 -1.81617 D24 0.34826 0.00002 0.00057 0.00336 0.00392 0.35219 D25 -1.46922 -0.00003 -0.00033 0.00032 -0.00002 -1.46924 D26 0.76131 0.00001 -0.00008 0.00033 0.00025 0.76156 D27 2.79107 -0.00001 -0.00005 0.00015 0.00010 2.79117 D28 2.71376 -0.00001 -0.00049 0.00097 0.00048 2.71425 D29 -1.33889 0.00003 -0.00024 0.00098 0.00075 -1.33814 D30 0.69088 0.00001 -0.00021 0.00081 0.00059 0.69147 D31 0.70239 -0.00003 -0.00046 0.00067 0.00021 0.70260 D32 2.93292 0.00002 -0.00021 0.00069 0.00048 2.93340 D33 -1.32050 -0.00001 -0.00018 0.00051 0.00033 -1.32017 D34 -3.03468 -0.00002 -0.00057 -0.00114 -0.00171 -3.03639 D35 -0.95579 -0.00001 -0.00065 -0.00107 -0.00172 -0.95751 D36 1.15304 -0.00002 -0.00064 -0.00102 -0.00166 1.15138 D37 1.00650 0.00001 -0.00073 -0.00078 -0.00151 1.00499 D38 3.08540 0.00001 -0.00081 -0.00071 -0.00152 3.08388 D39 -1.08896 0.00001 -0.00080 -0.00066 -0.00146 -1.09042 D40 -1.03622 -0.00001 -0.00085 -0.00070 -0.00155 -1.03777 D41 1.04267 -0.00001 -0.00092 -0.00063 -0.00156 1.04111 D42 -3.13169 -0.00001 -0.00091 -0.00058 -0.00150 -3.13319 D43 2.99596 0.00000 0.00018 -0.00394 -0.00376 2.99220 D44 -1.20169 0.00000 0.00019 -0.00392 -0.00373 -1.20543 D45 0.90669 0.00001 0.00028 -0.00396 -0.00368 0.90300 D46 -1.03860 -0.00003 0.00023 -0.00421 -0.00398 -1.04259 D47 1.04693 -0.00003 0.00024 -0.00419 -0.00396 1.04297 D48 -3.12788 -0.00003 0.00033 -0.00423 -0.00390 -3.13178 D49 0.99748 -0.00001 0.00025 -0.00416 -0.00391 0.99357 D50 3.08301 -0.00001 0.00025 -0.00414 -0.00388 3.07913 D51 -1.09179 -0.00001 0.00034 -0.00418 -0.00383 -1.09562 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006647 0.001800 NO RMS Displacement 0.001867 0.001200 NO Predicted change in Energy=-7.212139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003335 0.028694 -0.121790 2 6 0 -0.065464 0.128867 1.444095 3 8 0 0.712128 1.001048 1.937602 4 8 0 -0.857705 -0.634046 2.026615 5 6 0 0.900912 -1.085690 -0.694799 6 6 0 0.478698 -2.560191 -0.464677 7 6 0 0.931102 -3.119752 0.893343 8 1 0 0.701012 -4.190448 0.957283 9 1 0 2.014188 -3.004503 1.025022 10 1 0 0.425539 -2.610076 1.717267 11 6 0 -1.022651 -2.789512 -0.695271 12 1 0 -1.254046 -3.860901 -0.672848 13 1 0 -1.610054 -2.298899 0.087947 14 1 0 -1.347221 -2.399909 -1.668578 15 1 0 1.020263 -3.124687 -1.237169 16 1 0 0.944687 -0.919840 -1.780416 17 1 0 1.920987 -0.941398 -0.312778 18 1 0 -1.003640 -0.033025 -0.535055 19 7 0 0.596997 1.361115 -0.541557 20 1 0 1.040199 1.669792 0.370055 21 1 0 1.284058 1.297325 -1.296952 22 1 0 -0.112836 2.045237 -0.813108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570594 0.000000 3 O 2.385153 1.268423 0.000000 4 O 2.407542 1.244593 2.268443 0.000000 5 C 1.541375 2.642707 3.364469 3.271515 0.000000 6 C 2.654405 3.342239 4.302076 3.420898 1.550927 7 C 3.435689 3.442383 4.256691 3.265405 2.580797 8 H 4.410478 4.413723 5.283255 4.027538 3.522621 9 H 3.815625 3.783991 4.309595 3.856168 2.806957 10 H 3.243993 2.795982 3.629173 2.376364 2.892714 11 C 3.053492 3.742998 4.930500 3.475904 2.569651 12 H 4.124757 4.670378 5.858229 4.225729 3.513705 13 H 2.839842 3.181029 4.438852 2.663869 2.896467 14 H 3.180357 4.210267 5.367677 4.124603 2.780202 15 H 3.496002 4.353574 5.214961 4.514682 2.113273 16 H 2.130000 3.538031 4.191366 4.221821 1.099084 17 H 2.157532 2.859730 3.209151 3.645319 1.098777 18 H 1.090227 2.196228 3.182325 2.635275 2.181958 19 N 1.517888 2.429013 2.507814 3.562630 2.470365 20 H 2.002548 2.179564 1.735526 3.413781 2.957363 21 H 2.151902 3.271062 3.298063 4.400391 2.487599 22 H 2.134915 2.961365 3.055700 3.974596 3.293082 6 7 8 9 10 6 C 0.000000 7 C 1.536879 0.000000 8 H 2.174657 1.097005 0.000000 9 H 2.185028 1.097131 1.770730 0.000000 10 H 2.183162 1.092801 1.775116 1.777240 0.000000 11 C 1.536167 2.539666 2.768496 3.496859 2.819538 12 H 2.176599 2.788751 2.566745 3.781208 3.177770 13 H 2.176362 2.789254 3.110422 3.809346 2.625863 14 H 2.192954 3.503195 3.781063 4.349723 3.827636 15 H 1.099406 2.132383 2.460364 2.473831 3.057322 16 H 2.153849 3.462482 4.272148 3.655152 3.919208 17 H 2.173421 2.679519 3.695635 2.460649 3.023562 18 H 2.930673 3.912982 4.734668 4.513403 3.709002 19 N 3.923843 4.716856 5.751278 4.849868 4.571875 20 H 4.347966 4.819280 5.899347 4.819405 4.528802 21 H 4.027619 4.942928 5.961306 4.942710 5.009027 22 H 4.656317 5.538853 6.533024 5.779519 5.325841 11 12 13 14 15 11 C 0.000000 12 H 1.096322 0.000000 13 H 1.095068 1.773528 0.000000 14 H 1.097480 1.770497 1.778951 0.000000 15 H 2.139976 2.456207 3.058828 2.513245 0.000000 16 H 2.922949 3.835489 3.452432 2.730559 2.272043 17 H 3.496688 4.328277 3.804160 3.827091 2.536248 18 H 2.761205 3.838532 2.426944 2.646708 3.761320 19 N 4.458093 5.541936 4.320076 4.381263 4.559107 20 H 5.027490 6.077810 4.780579 5.139870 5.056738 21 H 4.731296 5.782627 4.819405 4.553161 4.430277 22 H 4.921021 6.017018 4.682423 4.691999 5.309601 16 17 18 19 20 16 H 0.000000 17 H 1.762835 0.000000 18 H 2.476558 3.070503 0.000000 19 N 2.618858 2.665869 2.122665 0.000000 20 H 3.367468 2.839077 2.809997 1.059597 0.000000 21 H 2.294500 2.527085 2.753884 1.023105 1.725431 22 H 3.293284 3.647843 2.278161 1.022559 1.694203 21 22 21 H 0.000000 22 H 1.656742 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736998 0.626825 0.365810 2 6 0 1.199725 -0.865989 0.210401 3 8 0 2.219712 -1.013192 -0.529095 4 8 0 0.539318 -1.730050 0.815608 5 6 0 -0.410909 1.084135 -0.555611 6 6 0 -1.816331 0.464283 -0.341267 7 6 0 -2.002835 -0.885649 -1.051827 8 1 0 -3.042071 -1.223595 -0.955894 9 1 0 -1.778857 -0.800705 -2.122488 10 1 0 -1.351886 -1.650470 -0.621096 11 6 0 -2.205574 0.377270 1.142218 12 1 0 -3.255411 0.078803 1.245566 13 1 0 -1.588863 -0.366737 1.657286 14 1 0 -2.083010 1.342192 1.650518 15 1 0 -2.505505 1.173769 -0.821229 16 1 0 -0.504083 2.170523 -0.417527 17 1 0 -0.104231 0.924380 -1.598558 18 1 0 0.503887 0.837106 1.409857 19 7 0 1.972727 1.426685 -0.004571 20 1 0 2.520835 0.695965 -0.541573 21 1 0 1.783518 2.255595 -0.573652 22 1 0 2.517907 1.717061 0.810344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2217520 1.1605645 0.9694895 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.7969744731 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.80D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000015 0.000161 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1458 107. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 675. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-10 for 1382 1358. Iteration 2 A*A^-1 deviation from unit magnitude is 8.44D-15 for 312. Iteration 2 A*A^-1 deviation from orthogonality is 8.93D-15 for 1516 196. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 434. Iteration 2 A^-1*A deviation from orthogonality is 1.12D-15 for 1324 177. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -441.683066849 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0095 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 -0.000066974 0.000092817 -0.000004088 2 6 0.000037826 0.000041218 -0.000000165 3 8 -0.000009073 -0.000030686 0.000000189 4 8 0.000001640 -0.000009032 0.000028996 5 6 0.000029333 -0.000018531 0.000004257 6 6 -0.000007757 0.000016657 0.000015572 7 6 0.000032166 0.000008170 -0.000001664 8 1 0.000006626 -0.000001753 0.000011460 9 1 0.000004901 -0.000002833 -0.000007791 10 1 0.000003348 0.000002239 -0.000007297 11 6 -0.000011889 -0.000020355 0.000007696 12 1 -0.000002522 0.000003893 0.000009108 13 1 0.000002726 0.000004991 -0.000013576 14 1 -0.000014508 -0.000013343 0.000011187 15 1 -0.000001198 0.000012622 0.000012333 16 1 0.000003777 -0.000011291 -0.000013103 17 1 -0.000009935 0.000004563 -0.000011822 18 1 0.000026287 -0.000014388 0.000000902 19 7 0.000072966 -0.000082946 -0.000012830 20 1 -0.000058444 -0.000005295 -0.000022422 21 1 -0.000025674 0.000008280 -0.000026376 22 1 -0.000013622 0.000015003 0.000019432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092817 RMS 0.000025585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052395 RMS 0.000013460 Search for a local minimum. Step number 18 out of a maximum of 121 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 13 14 15 16 17 18 DE= -7.67D-07 DEPred=-7.21D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.76D-02 DXMaxT set to 7.90D-01 ITU= 0 1 1 -1 1 1 1 1 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00228 0.00279 0.00378 0.00494 Eigenvalues --- 0.01150 0.03178 0.03421 0.04315 0.04777 Eigenvalues --- 0.04895 0.04989 0.05086 0.05356 0.05414 Eigenvalues --- 0.05566 0.05607 0.05682 0.05902 0.07118 Eigenvalues --- 0.07768 0.09190 0.12678 0.14748 0.15140 Eigenvalues --- 0.15724 0.15964 0.16001 0.16024 0.16087 Eigenvalues --- 0.16110 0.16428 0.16694 0.17337 0.18558 Eigenvalues --- 0.20686 0.22946 0.25974 0.27208 0.28139 Eigenvalues --- 0.28719 0.29069 0.29849 0.31585 0.31658 Eigenvalues --- 0.31932 0.31987 0.32025 0.32116 0.32162 Eigenvalues --- 0.32173 0.32181 0.32281 0.32749 0.33288 Eigenvalues --- 0.36452 0.42345 0.49452 0.63906 0.97038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.18742375D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95698 0.12450 -0.04296 -0.01559 -0.02293 Iteration 1 RMS(Cart)= 0.00169936 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96799 0.00003 0.00001 0.00012 0.00013 2.96812 R2 2.91278 0.00003 0.00002 0.00007 0.00010 2.91288 R3 2.06023 -0.00003 -0.00001 -0.00003 -0.00004 2.06019 R4 2.86839 -0.00005 -0.00002 -0.00017 -0.00019 2.86820 R5 2.39697 -0.00003 -0.00005 -0.00010 -0.00014 2.39683 R6 2.35194 0.00002 0.00000 0.00002 0.00002 2.35196 R7 2.93083 -0.00001 -0.00009 -0.00004 -0.00013 2.93070 R8 2.07697 0.00001 0.00000 0.00004 0.00004 2.07701 R9 2.07639 -0.00001 -0.00001 -0.00002 -0.00002 2.07636 R10 2.90428 0.00000 -0.00001 0.00001 0.00000 2.90428 R11 2.90294 0.00003 0.00000 0.00004 0.00004 2.90298 R12 2.07758 -0.00001 0.00000 0.00000 -0.00001 2.07757 R13 2.07304 0.00000 0.00000 0.00003 0.00003 2.07306 R14 2.07328 0.00000 0.00001 0.00000 0.00000 2.07328 R15 2.06510 -0.00001 -0.00001 0.00000 -0.00001 2.06509 R16 2.07175 -0.00001 -0.00001 0.00000 -0.00001 2.07174 R17 2.06938 -0.00001 -0.00003 0.00004 0.00001 2.06939 R18 2.07394 0.00000 -0.00001 0.00000 0.00000 2.07393 R19 2.00235 -0.00004 0.00002 -0.00024 -0.00022 2.00213 R20 1.93339 0.00000 0.00001 0.00001 0.00002 1.93340 R21 1.93236 0.00001 0.00002 0.00005 0.00006 1.93242 A1 2.02891 -0.00002 0.00003 -0.00038 -0.00035 2.02856 A2 1.91886 0.00001 -0.00001 0.00032 0.00031 1.91917 A3 1.80993 0.00002 0.00011 -0.00012 -0.00001 1.80992 A4 1.93479 0.00001 -0.00005 0.00013 0.00008 1.93487 A5 1.87977 -0.00001 -0.00007 -0.00005 -0.00012 1.87965 A6 1.88190 0.00000 -0.00001 0.00010 0.00009 1.88199 A7 1.98767 0.00002 0.00000 -0.00001 -0.00001 1.98766 A8 2.04364 0.00001 0.00001 -0.00001 0.00000 2.04364 A9 2.25186 -0.00003 -0.00001 0.00002 0.00001 2.25187 A10 2.06425 -0.00001 0.00001 -0.00013 -0.00012 2.06413 A11 1.85594 0.00002 0.00002 0.00019 0.00020 1.85614 A12 1.89275 -0.00001 -0.00004 -0.00006 -0.00010 1.89265 A13 1.87639 -0.00001 0.00009 -0.00011 -0.00001 1.87638 A14 1.90286 0.00001 -0.00006 0.00011 0.00006 1.90292 A15 1.86150 0.00000 -0.00003 0.00001 -0.00002 1.86148 A16 1.97917 -0.00002 -0.00008 0.00000 -0.00008 1.97910 A17 1.96678 0.00001 0.00003 0.00001 0.00004 1.96682 A18 1.82327 0.00000 -0.00006 0.00000 -0.00006 1.82320 A19 1.94548 0.00002 0.00012 0.00021 0.00033 1.94582 A20 1.86390 0.00000 -0.00006 -0.00009 -0.00016 1.86374 A21 1.87477 -0.00001 0.00004 -0.00016 -0.00012 1.87464 A22 1.92316 0.00001 0.00001 0.00010 0.00011 1.92327 A23 1.93735 0.00000 -0.00006 -0.00002 -0.00008 1.93728 A24 1.93930 -0.00001 0.00009 -0.00005 0.00004 1.93934 A25 1.87820 0.00000 -0.00001 0.00001 0.00000 1.87820 A26 1.89044 0.00000 -0.00002 -0.00008 -0.00010 1.89034 A27 1.89360 0.00001 -0.00001 0.00004 0.00003 1.89362 A28 1.92740 0.00000 -0.00001 0.00006 0.00005 1.92745 A29 1.92837 0.00001 0.00002 0.00020 0.00023 1.92860 A30 1.94891 0.00001 -0.00007 -0.00004 -0.00011 1.94880 A31 1.88597 0.00000 0.00000 -0.00009 -0.00009 1.88589 A32 1.87826 -0.00001 0.00000 0.00001 0.00000 1.87826 A33 1.89296 -0.00001 0.00006 -0.00014 -0.00008 1.89288 A34 1.75319 -0.00003 -0.00007 0.00011 0.00005 1.75324 A35 1.99556 0.00002 0.00001 0.00023 0.00024 1.99580 A36 1.97059 0.00000 -0.00007 -0.00013 -0.00020 1.97039 A37 1.95249 0.00003 0.00011 0.00034 0.00044 1.95293 A38 1.90068 -0.00001 0.00001 -0.00063 -0.00062 1.90005 A39 1.88789 0.00000 0.00000 0.00005 0.00005 1.88794 D1 1.70006 -0.00001 0.00030 -0.00244 -0.00214 1.69792 D2 -1.44533 0.00000 0.00021 -0.00222 -0.00201 -1.44734 D3 -2.36736 -0.00002 0.00025 -0.00228 -0.00203 -2.36939 D4 0.77043 0.00000 0.00016 -0.00206 -0.00190 0.76853 D5 -0.35911 0.00000 0.00029 -0.00209 -0.00179 -0.36091 D6 2.77868 0.00001 0.00020 -0.00186 -0.00167 2.77702 D7 1.16928 0.00000 -0.00046 0.00120 0.00074 1.17002 D8 -3.00368 0.00000 -0.00031 0.00113 0.00081 -3.00287 D9 -1.00754 0.00000 -0.00036 0.00120 0.00085 -1.00669 D10 -1.03855 0.00000 -0.00043 0.00096 0.00053 -1.03802 D11 1.07168 0.00000 -0.00029 0.00088 0.00060 1.07227 D12 3.06782 0.00000 -0.00033 0.00096 0.00063 3.06845 D13 -3.09349 0.00000 -0.00035 0.00079 0.00044 -3.09306 D14 -0.98327 0.00000 -0.00021 0.00071 0.00051 -0.98276 D15 1.01288 0.00000 -0.00025 0.00079 0.00054 1.01341 D16 0.33922 -0.00003 0.00040 0.00167 0.00207 0.34129 D17 2.43262 -0.00001 0.00049 0.00225 0.00274 2.43536 D18 -1.68220 0.00000 0.00046 0.00239 0.00284 -1.67936 D19 -1.82073 -0.00001 0.00034 0.00220 0.00254 -1.81819 D20 0.27267 0.00001 0.00043 0.00278 0.00321 0.27588 D21 2.44103 0.00002 0.00039 0.00292 0.00331 2.44435 D22 2.37361 -0.00001 0.00044 0.00202 0.00246 2.37607 D23 -1.81617 0.00001 0.00053 0.00260 0.00313 -1.81304 D24 0.35219 0.00002 0.00050 0.00274 0.00323 0.35542 D25 -1.46924 0.00000 -0.00014 0.00123 0.00110 -1.46814 D26 0.76156 0.00002 -0.00001 0.00153 0.00153 0.76309 D27 2.79117 0.00001 0.00002 0.00134 0.00136 2.79253 D28 2.71425 -0.00001 -0.00024 0.00116 0.00092 2.71516 D29 -1.33814 0.00000 -0.00012 0.00146 0.00134 -1.33679 D30 0.69147 0.00000 -0.00009 0.00127 0.00118 0.69265 D31 0.70260 -0.00001 -0.00023 0.00114 0.00092 0.70352 D32 2.93340 0.00001 -0.00010 0.00145 0.00135 2.93475 D33 -1.32017 0.00000 -0.00007 0.00126 0.00118 -1.31899 D34 -3.03639 0.00000 -0.00028 -0.00029 -0.00057 -3.03696 D35 -0.95751 0.00000 -0.00033 -0.00022 -0.00055 -0.95805 D36 1.15138 0.00001 -0.00032 -0.00022 -0.00054 1.15084 D37 1.00499 -0.00001 -0.00036 -0.00048 -0.00085 1.00414 D38 3.08388 -0.00001 -0.00041 -0.00042 -0.00082 3.08305 D39 -1.09042 0.00000 -0.00040 -0.00041 -0.00081 -1.09124 D40 -1.03777 -0.00001 -0.00044 -0.00034 -0.00078 -1.03855 D41 1.04111 0.00000 -0.00048 -0.00028 -0.00076 1.04035 D42 -3.13319 0.00000 -0.00048 -0.00027 -0.00075 -3.13394 D43 2.99220 0.00000 0.00032 -0.00015 0.00017 2.99237 D44 -1.20543 0.00001 0.00033 -0.00010 0.00023 -1.20519 D45 0.90300 0.00000 0.00038 -0.00017 0.00021 0.90321 D46 -1.04259 0.00000 0.00034 0.00004 0.00038 -1.04221 D47 1.04297 0.00001 0.00035 0.00009 0.00044 1.04342 D48 -3.13178 0.00000 0.00039 0.00002 0.00042 -3.13136 D49 0.99357 0.00000 0.00035 -0.00006 0.00030 0.99387 D50 3.07913 0.00001 0.00036 0.00000 0.00036 3.07949 D51 -1.09562 0.00000 0.00041 -0.00007 0.00034 -1.09529 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006273 0.001800 NO RMS Displacement 0.001699 0.001200 NO Predicted change in Energy=-1.676757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003208 0.028597 -0.121298 2 6 0 -0.064032 0.128856 1.444718 3 8 0 0.715447 0.999644 1.937512 4 8 0 -0.856966 -0.632818 2.027936 5 6 0 0.900820 -1.085644 -0.694671 6 6 0 0.478746 -2.560105 -0.464492 7 6 0 0.930265 -3.119108 0.894052 8 1 0 0.699897 -4.189726 0.958516 9 1 0 2.013313 -3.004027 1.026194 10 1 0 0.424393 -2.608934 1.717473 11 6 0 -1.022282 -2.789979 -0.696759 12 1 0 -1.253453 -3.861407 -0.674028 13 1 0 -1.610974 -2.299120 0.085345 14 1 0 -1.345669 -2.401005 -1.670709 15 1 0 1.021265 -3.124671 -1.236259 16 1 0 0.944474 -0.919818 -1.780317 17 1 0 1.920909 -0.941218 -0.312776 18 1 0 -1.004018 -0.033478 -0.533842 19 7 0 0.596309 1.360957 -0.541684 20 1 0 1.042193 1.668723 0.368793 21 1 0 1.280790 1.297723 -1.299476 22 1 0 -0.114148 2.045759 -0.809994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570662 0.000000 3 O 2.385145 1.268348 0.000000 4 O 2.407608 1.244603 2.268390 0.000000 5 C 1.541427 2.642524 3.363209 3.272225 0.000000 6 C 2.654298 3.342186 4.300869 3.422099 1.550860 7 C 3.434882 3.441094 4.254301 3.265199 2.580675 8 H 4.409719 4.412498 5.280932 4.027292 3.522602 9 H 3.814980 3.782259 4.306314 3.855467 2.806993 10 H 3.242690 2.794360 3.626977 2.375563 2.892375 11 C 3.054039 3.744832 4.931565 3.479172 2.569647 12 H 4.125147 4.671831 5.858885 4.228664 3.513713 13 H 2.840168 3.183708 4.441240 2.668099 2.896560 14 H 3.181684 4.212918 5.369532 4.128594 2.780205 15 H 3.496095 4.353269 5.213092 4.515757 2.113163 16 H 2.130216 3.538030 4.190352 4.222600 1.099105 17 H 2.157494 2.858992 3.206849 3.645632 1.098764 18 H 1.090206 2.196503 3.183001 2.635060 2.182047 19 N 1.517787 2.428974 2.508217 3.562316 2.470220 20 H 2.002421 2.180031 1.736465 3.414184 2.955922 21 H 2.151976 3.271910 3.299478 4.400984 2.488092 22 H 2.134718 2.959857 3.054730 3.972456 3.293804 6 7 8 9 10 6 C 0.000000 7 C 1.536879 0.000000 8 H 2.174747 1.097018 0.000000 9 H 2.184974 1.097132 1.770742 0.000000 10 H 2.183188 1.092797 1.775056 1.777254 0.000000 11 C 1.536189 2.539970 2.768597 3.497031 2.820313 12 H 2.176649 2.788997 2.566820 3.781219 3.178542 13 H 2.176548 2.790033 3.110779 3.810190 2.627269 14 H 2.192889 3.503363 3.781096 4.349677 3.828333 15 H 1.099403 2.132261 2.460621 2.473340 3.057249 16 H 2.153797 3.462561 4.272391 3.655524 3.918945 17 H 2.173395 2.679741 3.695924 2.461008 3.023697 18 H 2.930400 3.911706 4.733377 4.512446 3.706986 19 N 3.923584 4.716338 5.750775 4.849663 4.570927 20 H 4.346818 4.817857 5.897997 4.817659 4.527578 21 H 4.027817 4.943968 5.962219 4.944733 5.009726 22 H 4.656703 5.538088 6.532349 5.779102 5.323935 11 12 13 14 15 11 C 0.000000 12 H 1.096319 0.000000 13 H 1.095074 1.773473 0.000000 14 H 1.097478 1.770495 1.778902 0.000000 15 H 2.139899 2.456262 3.058897 2.512931 0.000000 16 H 2.922282 3.835063 3.451592 2.729594 2.272284 17 H 3.496818 4.328346 3.804812 3.826943 2.535675 18 H 2.761372 3.838608 2.425886 2.648467 3.761734 19 N 4.458044 5.541861 4.319888 4.381590 4.558935 20 H 5.027671 6.077812 4.781570 5.140441 5.055023 21 H 4.730403 5.781884 4.818434 4.551558 4.430453 22 H 4.921574 6.017567 4.681891 4.693739 5.310764 16 17 18 19 20 16 H 0.000000 17 H 1.762828 0.000000 18 H 2.477079 3.070514 0.000000 19 N 2.618657 2.665891 2.122630 0.000000 20 H 3.365823 2.836982 2.810554 1.059481 0.000000 21 H 2.293862 2.529068 2.752932 1.023114 1.725598 22 H 3.294974 3.648385 2.278455 1.022592 1.693759 21 22 21 H 0.000000 22 H 1.656805 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736583 0.627166 0.365699 2 6 0 1.200134 -0.865542 0.211036 3 8 0 2.219114 -1.012723 -0.529722 4 8 0 0.541086 -1.729502 0.817885 5 6 0 -0.411034 1.083168 -0.556817 6 6 0 -1.816269 0.463098 -0.342349 7 6 0 -2.001393 -0.888423 -1.050245 8 1 0 -3.040372 -1.227133 -0.954080 9 1 0 -1.777041 -0.805386 -2.120978 10 1 0 -1.350019 -1.651869 -0.617731 11 6 0 -2.207024 0.379562 1.140960 12 1 0 -3.256748 0.080602 1.244005 13 1 0 -1.590395 -0.362601 1.658791 14 1 0 -2.085691 1.345915 1.646823 15 1 0 -2.505309 1.171119 -0.824651 16 1 0 -0.504691 2.169718 -0.420173 17 1 0 -0.103752 0.922216 -1.599388 18 1 0 0.502757 0.838011 1.409452 19 7 0 1.971940 1.427429 -0.004635 20 1 0 2.519587 0.697496 -0.542949 21 1 0 1.782458 2.257460 -0.572003 22 1 0 2.518049 1.716070 0.810315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2212493 1.1606910 0.9695038 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.7930270102 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.80D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000559 0.000083 -0.000191 Ang= 0.07 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= 7385283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 343. Iteration 1 A*A^-1 deviation from orthogonality is 5.20D-15 for 1356 120. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-11 for 1380 1356. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -441.683066679 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0095 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 -0.000047341 0.000039850 -0.000006184 2 6 -0.000017208 -0.000000603 -0.000023206 3 8 0.000033480 0.000019946 -0.000016117 4 8 -0.000008380 -0.000016817 0.000009440 5 6 0.000007926 0.000014807 0.000005376 6 6 0.000022989 -0.000013435 0.000005086 7 6 0.000001789 -0.000009523 0.000015821 8 1 0.000012652 0.000003728 -0.000002891 9 1 0.000000737 0.000000426 -0.000006366 10 1 0.000003272 0.000000060 -0.000004859 11 6 0.000002681 -0.000005080 0.000023256 12 1 0.000000782 0.000004327 0.000011369 13 1 0.000011037 0.000002073 -0.000000707 14 1 -0.000018968 -0.000011401 0.000013942 15 1 -0.000005611 0.000010599 0.000000400 16 1 -0.000005802 -0.000006205 -0.000003595 17 1 -0.000001127 -0.000002239 -0.000007948 18 1 0.000014148 -0.000010403 0.000005733 19 7 0.000024591 -0.000026246 0.000011779 20 1 -0.000013885 0.000001266 -0.000023719 21 1 -0.000016218 0.000008520 -0.000008534 22 1 -0.000001546 -0.000003649 0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047341 RMS 0.000014228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030726 RMS 0.000009952 Search for a local minimum. Step number 19 out of a maximum of 121 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 13 14 15 16 17 18 19 DE= 1.69D-07 DEPred=-1.68D-07 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.10D-02 DXMaxT set to 3.95D-01 ITU= -1 0 1 1 -1 1 1 1 1 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00262 0.00298 0.00383 0.00532 Eigenvalues --- 0.01177 0.03227 0.03439 0.04309 0.04779 Eigenvalues --- 0.04836 0.04988 0.05087 0.05328 0.05418 Eigenvalues --- 0.05488 0.05602 0.05653 0.05803 0.07250 Eigenvalues --- 0.07483 0.09182 0.12732 0.14920 0.15455 Eigenvalues --- 0.15761 0.15961 0.16001 0.16030 0.16085 Eigenvalues --- 0.16105 0.16484 0.16960 0.18091 0.18808 Eigenvalues --- 0.20835 0.22779 0.26105 0.27152 0.28188 Eigenvalues --- 0.28734 0.29114 0.29854 0.31642 0.31788 Eigenvalues --- 0.31965 0.31975 0.32034 0.32151 0.32161 Eigenvalues --- 0.32176 0.32184 0.32291 0.32732 0.33662 Eigenvalues --- 0.36745 0.42194 0.51391 0.64403 0.97554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.33291140D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88088 0.16697 -0.03031 -0.01177 -0.00578 Iteration 1 RMS(Cart)= 0.00117182 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96812 -0.00003 0.00000 -0.00001 -0.00001 2.96811 R2 2.91288 0.00001 -0.00002 0.00004 0.00002 2.91290 R3 2.06019 -0.00002 0.00002 -0.00007 -0.00004 2.06015 R4 2.86820 -0.00001 0.00001 -0.00006 -0.00005 2.86815 R5 2.39683 0.00002 0.00000 -0.00006 -0.00006 2.39677 R6 2.35196 0.00002 0.00000 0.00005 0.00005 2.35201 R7 2.93070 0.00001 0.00000 0.00000 -0.00001 2.93069 R8 2.07701 0.00000 0.00000 0.00002 0.00001 2.07702 R9 2.07636 0.00000 0.00001 -0.00002 -0.00001 2.07635 R10 2.90428 0.00000 0.00000 0.00002 0.00002 2.90430 R11 2.90298 0.00000 -0.00003 0.00003 0.00000 2.90298 R12 2.07757 -0.00001 0.00001 -0.00003 -0.00001 2.07756 R13 2.07306 0.00000 0.00000 0.00001 0.00001 2.07307 R14 2.07328 -0.00001 0.00000 -0.00002 -0.00002 2.07326 R15 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R16 2.07174 -0.00001 0.00001 -0.00002 -0.00001 2.07173 R17 2.06939 -0.00001 0.00001 -0.00004 -0.00003 2.06936 R18 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 R19 2.00213 -0.00002 0.00001 -0.00012 -0.00011 2.00202 R20 1.93340 -0.00001 0.00001 -0.00003 -0.00001 1.93339 R21 1.93242 -0.00001 0.00001 0.00001 0.00001 1.93243 A1 2.02856 0.00000 0.00005 -0.00020 -0.00016 2.02841 A2 1.91917 0.00000 -0.00003 0.00013 0.00010 1.91927 A3 1.80992 0.00000 0.00003 0.00001 0.00004 1.80996 A4 1.93487 0.00000 0.00000 0.00000 -0.00001 1.93486 A5 1.87965 -0.00001 0.00000 -0.00010 -0.00010 1.87956 A6 1.88199 0.00001 -0.00005 0.00019 0.00014 1.88213 A7 1.98766 -0.00003 0.00001 -0.00006 -0.00005 1.98761 A8 2.04364 0.00001 -0.00001 -0.00002 -0.00003 2.04361 A9 2.25187 0.00002 0.00000 0.00009 0.00009 2.25196 A10 2.06413 0.00002 0.00000 -0.00008 -0.00009 2.06404 A11 1.85614 -0.00001 -0.00005 0.00008 0.00003 1.85617 A12 1.89265 0.00000 0.00001 -0.00003 -0.00002 1.89263 A13 1.87638 0.00000 0.00002 0.00007 0.00008 1.87647 A14 1.90292 -0.00001 0.00000 -0.00002 -0.00002 1.90290 A15 1.86148 0.00000 0.00002 0.00000 0.00002 1.86150 A16 1.97910 0.00003 -0.00002 -0.00001 -0.00003 1.97906 A17 1.96682 0.00000 -0.00002 0.00001 -0.00001 1.96681 A18 1.82320 -0.00001 0.00004 -0.00002 0.00002 1.82322 A19 1.94582 -0.00003 -0.00001 0.00004 0.00003 1.94585 A20 1.86374 0.00000 0.00001 -0.00006 -0.00005 1.86370 A21 1.87464 0.00001 0.00001 0.00004 0.00004 1.87469 A22 1.92327 -0.00001 0.00000 0.00001 0.00001 1.92329 A23 1.93728 0.00000 -0.00002 0.00000 -0.00002 1.93726 A24 1.93934 0.00000 0.00001 0.00002 0.00003 1.93937 A25 1.87820 0.00000 0.00001 -0.00003 -0.00002 1.87818 A26 1.89034 0.00001 -0.00001 -0.00011 -0.00011 1.89022 A27 1.89362 0.00001 0.00001 0.00010 0.00011 1.89374 A28 1.92745 0.00000 0.00000 0.00005 0.00004 1.92749 A29 1.92860 -0.00001 -0.00001 -0.00006 -0.00007 1.92853 A30 1.94880 0.00002 -0.00003 0.00007 0.00004 1.94884 A31 1.88589 0.00000 -0.00001 0.00006 0.00005 1.88594 A32 1.87826 -0.00001 0.00002 -0.00005 -0.00003 1.87824 A33 1.89288 -0.00001 0.00002 -0.00007 -0.00005 1.89283 A34 1.75324 0.00000 0.00005 0.00010 0.00015 1.75339 A35 1.99580 0.00001 -0.00003 0.00017 0.00013 1.99593 A36 1.97039 0.00000 0.00001 -0.00011 -0.00011 1.97028 A37 1.95293 0.00000 -0.00003 0.00019 0.00016 1.95309 A38 1.90005 -0.00001 0.00001 -0.00034 -0.00033 1.89972 A39 1.88794 -0.00001 0.00000 -0.00002 -0.00002 1.88792 D1 1.69792 -0.00001 0.00002 -0.00105 -0.00103 1.69689 D2 -1.44734 0.00000 -0.00002 -0.00081 -0.00084 -1.44817 D3 -2.36939 -0.00001 0.00002 -0.00111 -0.00108 -2.37048 D4 0.76853 0.00000 -0.00002 -0.00087 -0.00089 0.76765 D5 -0.36091 0.00000 -0.00003 -0.00082 -0.00085 -0.36176 D6 2.77702 0.00001 -0.00007 -0.00059 -0.00066 2.77636 D7 1.17002 0.00000 -0.00024 -0.00079 -0.00103 1.16900 D8 -3.00287 0.00000 -0.00026 -0.00069 -0.00095 -3.00382 D9 -1.00669 0.00000 -0.00025 -0.00066 -0.00091 -1.00760 D10 -1.03802 0.00000 -0.00023 -0.00080 -0.00103 -1.03905 D11 1.07227 0.00000 -0.00025 -0.00070 -0.00095 1.07132 D12 3.06845 0.00000 -0.00024 -0.00067 -0.00092 3.06753 D13 -3.09306 -0.00001 -0.00017 -0.00097 -0.00114 -3.09419 D14 -0.98276 -0.00001 -0.00019 -0.00087 -0.00106 -0.98382 D15 1.01341 -0.00001 -0.00018 -0.00084 -0.00102 1.01239 D16 0.34129 -0.00001 -0.00002 0.00149 0.00147 0.34276 D17 2.43536 0.00000 -0.00004 0.00187 0.00182 2.43719 D18 -1.67936 0.00000 -0.00006 0.00188 0.00181 -1.67755 D19 -1.81819 0.00000 -0.00009 0.00178 0.00168 -1.81651 D20 0.27588 0.00000 -0.00012 0.00215 0.00203 0.27792 D21 2.44435 0.00000 -0.00014 0.00216 0.00202 2.44637 D22 2.37607 0.00000 -0.00006 0.00173 0.00167 2.37773 D23 -1.81304 0.00000 -0.00008 0.00210 0.00202 -1.81102 D24 0.35542 0.00000 -0.00011 0.00211 0.00201 0.35743 D25 -1.46814 0.00000 -0.00022 -0.00048 -0.00070 -1.46884 D26 0.76309 -0.00002 -0.00026 -0.00043 -0.00070 0.76239 D27 2.79253 -0.00001 -0.00024 -0.00040 -0.00064 2.79189 D28 2.71516 0.00000 -0.00017 -0.00058 -0.00075 2.71441 D29 -1.33679 -0.00001 -0.00021 -0.00054 -0.00075 -1.33754 D30 0.69265 -0.00001 -0.00019 -0.00050 -0.00069 0.69196 D31 0.70352 0.00001 -0.00020 -0.00061 -0.00082 0.70270 D32 2.93475 -0.00001 -0.00025 -0.00056 -0.00081 2.93393 D33 -1.31899 0.00000 -0.00023 -0.00053 -0.00075 -1.31975 D34 -3.03696 0.00000 -0.00001 0.00026 0.00025 -3.03671 D35 -0.95805 0.00000 -0.00001 0.00023 0.00022 -0.95783 D36 1.15084 0.00000 0.00000 0.00037 0.00037 1.15121 D37 1.00414 0.00000 0.00005 0.00023 0.00027 1.00442 D38 3.08305 0.00000 0.00004 0.00020 0.00024 3.08329 D39 -1.09124 0.00001 0.00005 0.00034 0.00039 -1.09085 D40 -1.03855 0.00000 0.00003 0.00020 0.00023 -1.03832 D41 1.04035 0.00000 0.00003 0.00017 0.00020 1.04056 D42 -3.13394 0.00000 0.00004 0.00031 0.00035 -3.13359 D43 2.99237 0.00000 -0.00021 0.00108 0.00087 2.99324 D44 -1.20519 -0.00001 -0.00023 0.00115 0.00092 -1.20427 D45 0.90321 -0.00001 -0.00022 0.00107 0.00084 0.90406 D46 -1.04221 0.00001 -0.00027 0.00111 0.00084 -1.04137 D47 1.04342 0.00001 -0.00028 0.00117 0.00089 1.04431 D48 -3.13136 0.00001 -0.00028 0.00109 0.00081 -3.13055 D49 0.99387 0.00000 -0.00026 0.00108 0.00082 0.99469 D50 3.07949 0.00000 -0.00027 0.00114 0.00088 3.08037 D51 -1.09529 0.00000 -0.00027 0.00107 0.00080 -1.09449 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005286 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-8.052040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002928 0.028684 -0.122018 2 6 0 -0.065497 0.128217 1.443985 3 8 0 0.714681 0.997744 1.937812 4 8 0 -0.859763 -0.632928 2.026134 5 6 0 0.900771 -1.085587 -0.695004 6 6 0 0.478757 -2.560003 -0.464452 7 6 0 0.931007 -3.118848 0.893927 8 1 0 0.700881 -4.189511 0.958569 9 1 0 2.014089 -3.003569 1.025534 10 1 0 0.425337 -2.608822 1.717566 11 6 0 -1.022409 -2.789818 -0.695897 12 1 0 -1.253814 -3.861166 -0.672065 13 1 0 -1.610625 -2.298046 0.085972 14 1 0 -1.346166 -2.401700 -1.670063 15 1 0 1.020873 -3.124694 -1.236400 16 1 0 0.944631 -0.920001 -1.780686 17 1 0 1.920753 -0.940980 -0.312910 18 1 0 -1.003929 -0.033001 -0.535459 19 7 0 0.596913 1.360951 -0.541351 20 1 0 1.043559 1.667538 0.369083 21 1 0 1.280716 1.298089 -1.299777 22 1 0 -0.113209 2.046653 -0.808269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570654 0.000000 3 O 2.385072 1.268313 0.000000 4 O 2.407597 1.244628 2.268428 0.000000 5 C 1.541439 2.642398 3.362531 3.272457 0.000000 6 C 2.654237 3.341388 4.299313 3.421735 1.550856 7 C 3.435175 3.440787 4.252390 3.266275 2.580653 8 H 4.409986 4.411999 5.278894 4.027976 3.522585 9 H 3.815259 3.782573 4.304790 3.857482 2.806846 10 H 3.243291 2.794127 3.624852 2.377153 2.892539 11 C 3.053621 3.742954 4.929455 3.476791 2.569635 12 H 4.124667 4.669576 5.856230 4.225763 3.513773 13 H 2.839099 3.180939 4.438309 2.664702 2.896048 14 H 3.181708 4.211638 5.368433 4.126381 2.780580 15 H 3.495976 4.352711 5.211897 4.515509 2.113171 16 H 2.130255 3.538026 4.190209 4.222574 1.099112 17 H 2.157485 2.859205 3.206089 3.646546 1.098759 18 H 1.090184 2.196553 3.183256 2.634854 2.182035 19 N 1.517760 2.428988 2.508393 3.562224 2.470119 20 H 2.002482 2.180580 1.737151 3.414762 2.955057 21 H 2.152034 3.272480 3.300391 4.401382 2.488377 22 H 2.134626 2.958940 3.053944 3.971315 3.294224 6 7 8 9 10 6 C 0.000000 7 C 1.536889 0.000000 8 H 2.174769 1.097022 0.000000 9 H 2.184960 1.097121 1.770722 0.000000 10 H 2.183217 1.092799 1.774987 1.777319 0.000000 11 C 1.536190 2.540007 2.768777 3.497046 2.820200 12 H 2.176679 2.788693 2.566634 3.781072 3.177774 13 H 2.176490 2.790412 3.111611 3.810392 2.627513 14 H 2.192922 3.503408 3.781056 4.349691 3.828467 15 H 1.099395 2.132229 2.460512 2.473357 3.057237 16 H 2.153862 3.462466 4.272310 3.655116 3.919127 17 H 2.173374 2.679396 3.695633 2.460573 3.023376 18 H 2.930724 3.912745 4.734456 4.513248 3.708609 19 N 3.923488 4.715956 5.750496 4.848975 4.570694 20 H 4.345789 4.816390 5.896604 4.815817 4.526352 21 H 4.028124 4.944084 5.962390 4.944610 5.009989 22 H 4.657244 5.538074 6.532550 5.778666 5.323845 11 12 13 14 15 11 C 0.000000 12 H 1.096313 0.000000 13 H 1.095060 1.773493 0.000000 14 H 1.097477 1.770472 1.778860 0.000000 15 H 2.139927 2.456637 3.058888 2.512700 0.000000 16 H 2.922709 3.835708 3.451486 2.730462 2.272165 17 H 3.496725 4.328320 3.804125 3.827314 2.535986 18 H 2.761544 3.838744 2.425838 2.648620 3.761610 19 N 4.458135 5.541911 4.319146 4.382590 4.558930 20 H 5.026970 6.076880 4.780241 5.140778 5.054065 21 H 4.730755 5.782368 4.817919 4.552589 4.430863 22 H 4.922471 6.018460 4.681702 4.695819 5.311522 16 17 18 19 20 16 H 0.000000 17 H 1.762845 0.000000 18 H 2.476742 3.070460 0.000000 19 N 2.619084 2.665263 2.122694 0.000000 20 H 3.365509 2.835303 2.811092 1.059424 0.000000 21 H 2.294374 2.529226 2.752379 1.023107 1.725639 22 H 3.296310 3.648059 2.278765 1.022597 1.693517 21 22 21 H 0.000000 22 H 1.656791 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736983 0.627128 0.366291 2 6 0 1.199303 -0.865875 0.210866 3 8 0 2.217161 -1.013614 -0.531264 4 8 0 0.540310 -1.729452 0.818371 5 6 0 -0.410627 1.084182 -0.555732 6 6 0 -1.815846 0.463902 -0.341802 7 6 0 -2.001318 -0.886420 -1.051916 8 1 0 -3.040351 -1.225101 -0.956196 9 1 0 -1.777104 -0.801626 -2.122529 10 1 0 -1.350136 -1.650756 -0.620684 11 6 0 -2.206066 0.377934 1.141511 12 1 0 -3.255528 0.078058 1.244505 13 1 0 -1.588663 -0.364493 1.658012 14 1 0 -2.085273 1.343616 1.648781 15 1 0 -2.504992 1.172751 -0.822718 16 1 0 -0.504186 2.170612 -0.418020 17 1 0 -0.103395 0.924198 -1.598461 18 1 0 0.503630 0.837823 1.410156 19 7 0 1.972704 1.426610 -0.004404 20 1 0 2.518944 0.697071 -0.544565 21 1 0 1.783486 2.257931 -0.569957 22 1 0 2.520291 1.713069 0.810332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2207237 1.1609894 0.9699639 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.8149338491 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.80D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000395 -0.000055 0.000181 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7413552. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 5.42D-15 for 1355 101. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 690. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-10 for 1383 1359. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 65. Iteration 2 A*A^-1 deviation from orthogonality is 6.30D-15 for 1301 394. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 225. Iteration 2 A^-1*A deviation from orthogonality is 5.48D-16 for 1349 90. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -441.683067035 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0095 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 -0.000025052 0.000021552 0.000002046 2 6 -0.000013493 -0.000019665 -0.000039661 3 8 0.000040511 0.000031307 -0.000003013 4 8 0.000006440 -0.000003202 0.000015496 5 6 0.000000349 0.000024326 0.000002797 6 6 0.000016476 -0.000021742 -0.000004674 7 6 -0.000012098 -0.000008863 0.000008325 8 1 0.000010467 0.000005886 -0.000005664 9 1 0.000003004 0.000004711 0.000002940 10 1 0.000009166 0.000007817 0.000000773 11 6 -0.000007117 -0.000005057 0.000020369 12 1 0.000004720 -0.000001418 0.000008485 13 1 0.000008068 -0.000005266 0.000005867 14 1 -0.000008688 -0.000007687 0.000008596 15 1 -0.000004660 0.000004867 -0.000000824 16 1 -0.000004683 -0.000003300 0.000001849 17 1 0.000000537 -0.000001681 -0.000009084 18 1 0.000002203 -0.000000610 -0.000001852 19 7 0.000004866 -0.000007427 0.000030361 20 1 -0.000022347 -0.000010137 -0.000030958 21 1 -0.000004297 -0.000000150 -0.000010054 22 1 -0.000004370 -0.000004260 -0.000002118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040511 RMS 0.000013486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041550 RMS 0.000010185 Search for a local minimum. Step number 20 out of a maximum of 121 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 13 14 15 16 17 18 19 20 DE= -3.56D-07 DEPred=-8.05D-08 R= 4.42D+00 Trust test= 4.42D+00 RLast= 7.56D-03 DXMaxT set to 3.95D-01 ITU= 0 -1 0 1 1 -1 1 1 1 1 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00291 0.00329 0.00389 0.00703 Eigenvalues --- 0.01164 0.03275 0.03448 0.04385 0.04679 Eigenvalues --- 0.04878 0.05014 0.05091 0.05226 0.05430 Eigenvalues --- 0.05455 0.05603 0.05649 0.05823 0.07371 Eigenvalues --- 0.07595 0.09163 0.12839 0.14982 0.15447 Eigenvalues --- 0.15771 0.15995 0.16000 0.16051 0.16098 Eigenvalues --- 0.16158 0.16335 0.16969 0.18301 0.19061 Eigenvalues --- 0.20834 0.22721 0.26064 0.27237 0.28347 Eigenvalues --- 0.28761 0.29183 0.29829 0.31636 0.31782 Eigenvalues --- 0.31935 0.32021 0.32031 0.32149 0.32162 Eigenvalues --- 0.32178 0.32234 0.32303 0.32607 0.33879 Eigenvalues --- 0.36890 0.42110 0.52569 0.63832 0.98115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.06695499D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78411 0.32703 -0.15408 0.03743 0.00551 Iteration 1 RMS(Cart)= 0.00070388 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96811 -0.00002 0.00002 -0.00002 -0.00001 2.96810 R2 2.91290 0.00000 0.00001 0.00000 0.00001 2.91290 R3 2.06015 0.00000 -0.00001 -0.00001 -0.00002 2.06013 R4 2.86815 -0.00002 -0.00001 -0.00005 -0.00005 2.86810 R5 2.39677 0.00004 0.00001 0.00001 0.00002 2.39679 R6 2.35201 0.00001 0.00000 0.00000 0.00000 2.35200 R7 2.93069 0.00002 0.00000 0.00005 0.00005 2.93074 R8 2.07702 0.00000 0.00000 -0.00001 -0.00001 2.07702 R9 2.07635 0.00000 0.00000 0.00000 -0.00001 2.07635 R10 2.90430 0.00000 -0.00001 0.00000 -0.00001 2.90429 R11 2.90298 0.00000 0.00002 -0.00002 -0.00001 2.90297 R12 2.07756 0.00000 -0.00001 0.00000 -0.00001 2.07755 R13 2.07307 0.00000 0.00000 -0.00001 -0.00001 2.07306 R14 2.07326 0.00000 0.00000 -0.00001 -0.00001 2.07325 R15 2.06509 0.00000 0.00000 0.00001 0.00001 2.06510 R16 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R17 2.06936 -0.00001 0.00000 0.00000 -0.00001 2.06936 R18 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 R19 2.00202 -0.00003 0.00000 -0.00010 -0.00010 2.00192 R20 1.93339 0.00000 0.00000 0.00000 0.00000 1.93340 R21 1.93243 0.00000 0.00000 0.00000 0.00000 1.93243 A1 2.02841 -0.00001 0.00000 -0.00023 -0.00023 2.02818 A2 1.91927 0.00001 0.00001 0.00018 0.00019 1.91946 A3 1.80996 -0.00002 -0.00002 -0.00002 -0.00004 1.80992 A4 1.93486 0.00000 0.00001 0.00008 0.00009 1.93496 A5 1.87956 0.00001 0.00001 -0.00005 -0.00004 1.87951 A6 1.88213 0.00000 -0.00001 0.00005 0.00004 1.88217 A7 1.98761 -0.00003 0.00001 -0.00009 -0.00008 1.98753 A8 2.04361 0.00003 0.00002 0.00004 0.00006 2.04366 A9 2.25196 0.00001 -0.00003 0.00005 0.00003 2.25199 A10 2.06404 0.00002 0.00002 0.00001 0.00003 2.06408 A11 1.85617 0.00000 0.00003 0.00001 0.00004 1.85621 A12 1.89263 -0.00001 -0.00001 0.00002 0.00001 1.89264 A13 1.87647 -0.00001 -0.00003 -0.00004 -0.00007 1.87640 A14 1.90290 -0.00001 0.00000 0.00000 0.00000 1.90290 A15 1.86150 0.00000 -0.00002 0.00000 -0.00002 1.86149 A16 1.97906 0.00002 0.00002 0.00007 0.00009 1.97915 A17 1.96681 0.00001 0.00003 -0.00002 0.00001 1.96682 A18 1.82322 -0.00001 -0.00004 -0.00001 -0.00004 1.82318 A19 1.94585 -0.00003 0.00001 -0.00014 -0.00013 1.94571 A20 1.86370 0.00001 0.00000 0.00008 0.00008 1.86377 A21 1.87469 0.00000 -0.00001 0.00002 0.00001 1.87469 A22 1.92329 -0.00001 0.00000 -0.00004 -0.00005 1.92324 A23 1.93726 0.00001 0.00001 0.00002 0.00003 1.93729 A24 1.93937 0.00000 -0.00002 0.00000 -0.00001 1.93935 A25 1.87818 0.00000 0.00000 0.00000 0.00000 1.87818 A26 1.89022 0.00001 0.00003 0.00001 0.00004 1.89027 A27 1.89374 0.00000 -0.00002 0.00001 -0.00002 1.89372 A28 1.92749 -0.00001 -0.00001 -0.00002 -0.00003 1.92747 A29 1.92853 0.00000 0.00003 0.00000 0.00003 1.92856 A30 1.94884 0.00001 0.00001 0.00006 0.00006 1.94890 A31 1.88594 0.00000 -0.00001 -0.00002 -0.00004 1.88591 A32 1.87824 0.00000 -0.00001 0.00000 0.00000 1.87823 A33 1.89283 0.00000 -0.00001 -0.00002 -0.00003 1.89280 A34 1.75339 -0.00001 -0.00007 0.00009 0.00002 1.75342 A35 1.99593 0.00000 0.00000 0.00007 0.00007 1.99600 A36 1.97028 0.00000 0.00001 -0.00005 -0.00004 1.97024 A37 1.95309 0.00000 0.00000 0.00007 0.00007 1.95316 A38 1.89972 0.00000 0.00004 -0.00017 -0.00012 1.89960 A39 1.88792 0.00000 0.00001 -0.00001 0.00000 1.88792 D1 1.69689 -0.00001 0.00010 -0.00087 -0.00078 1.69611 D2 -1.44817 0.00000 0.00005 -0.00065 -0.00060 -1.44878 D3 -2.37048 0.00000 0.00012 -0.00079 -0.00067 -2.37115 D4 0.76765 0.00001 0.00007 -0.00057 -0.00050 0.76715 D5 -0.36176 0.00000 0.00010 -0.00067 -0.00057 -0.36233 D6 2.77636 0.00000 0.00005 -0.00045 -0.00039 2.77597 D7 1.16900 0.00002 0.00030 0.00035 0.00065 1.16965 D8 -3.00382 0.00002 0.00031 0.00031 0.00062 -3.00320 D9 -1.00760 0.00001 0.00030 0.00032 0.00062 -1.00698 D10 -1.03905 0.00000 0.00028 0.00023 0.00050 -1.03854 D11 1.07132 0.00000 0.00028 0.00019 0.00047 1.07179 D12 3.06753 0.00000 0.00028 0.00020 0.00047 3.06801 D13 -3.09419 0.00000 0.00029 0.00015 0.00043 -3.09376 D14 -0.98382 0.00000 0.00029 0.00011 0.00040 -0.98342 D15 1.01239 -0.00001 0.00029 0.00012 0.00040 1.01279 D16 0.34276 -0.00001 -0.00032 0.00070 0.00038 0.34314 D17 2.43719 -0.00001 -0.00036 0.00087 0.00051 2.43769 D18 -1.67755 -0.00001 -0.00034 0.00087 0.00053 -1.67702 D19 -1.81651 0.00000 -0.00032 0.00101 0.00070 -1.81581 D20 0.27792 0.00000 -0.00036 0.00118 0.00082 0.27874 D21 2.44637 0.00001 -0.00034 0.00118 0.00084 2.44721 D22 2.37773 0.00000 -0.00033 0.00092 0.00059 2.37832 D23 -1.81102 0.00000 -0.00037 0.00108 0.00072 -1.81031 D24 0.35743 0.00000 -0.00035 0.00108 0.00074 0.35817 D25 -1.46884 0.00001 0.00027 0.00017 0.00043 -1.46841 D26 0.76239 0.00000 0.00031 0.00002 0.00033 0.76272 D27 2.79189 0.00000 0.00029 0.00004 0.00032 2.79221 D28 2.71441 0.00001 0.00023 0.00018 0.00041 2.71482 D29 -1.33754 -0.00001 0.00028 0.00004 0.00031 -1.33723 D30 0.69196 0.00000 0.00025 0.00005 0.00030 0.69226 D31 0.70270 0.00001 0.00027 0.00021 0.00047 0.70318 D32 2.93393 0.00000 0.00031 0.00006 0.00037 2.93431 D33 -1.31975 0.00000 0.00028 0.00008 0.00036 -1.31939 D34 -3.03671 0.00000 -0.00005 0.00046 0.00041 -3.03629 D35 -0.95783 0.00000 -0.00004 0.00045 0.00040 -0.95742 D36 1.15121 0.00000 -0.00008 0.00048 0.00040 1.15161 D37 1.00442 0.00000 -0.00010 0.00055 0.00044 1.00486 D38 3.08329 0.00000 -0.00010 0.00053 0.00043 3.08373 D39 -1.09085 0.00000 -0.00013 0.00056 0.00043 -1.09042 D40 -1.03832 0.00000 -0.00009 0.00054 0.00046 -1.03786 D41 1.04056 0.00000 -0.00008 0.00053 0.00045 1.04100 D42 -3.13359 0.00000 -0.00011 0.00056 0.00044 -3.13315 D43 2.99324 0.00000 -0.00002 -0.00015 -0.00017 2.99307 D44 -1.20427 -0.00001 -0.00002 -0.00019 -0.00021 -1.20449 D45 0.90406 0.00000 -0.00001 -0.00018 -0.00019 0.90387 D46 -1.04137 0.00000 0.00003 -0.00019 -0.00015 -1.04152 D47 1.04431 0.00000 0.00003 -0.00023 -0.00020 1.04411 D48 -3.13055 0.00000 0.00004 -0.00022 -0.00017 -3.13072 D49 0.99469 0.00000 0.00002 -0.00015 -0.00013 0.99456 D50 3.08037 0.00000 0.00002 -0.00019 -0.00017 3.08019 D51 -1.09449 0.00000 0.00003 -0.00018 -0.00015 -1.09464 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002885 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-3.566258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002873 0.028698 -0.121792 2 6 0 -0.064700 0.128418 1.444233 3 8 0 0.716207 0.997635 1.937482 4 8 0 -0.858891 -0.632377 2.026937 5 6 0 0.900785 -1.085506 -0.694809 6 6 0 0.478840 -2.559992 -0.464409 7 6 0 0.930460 -3.118863 0.894164 8 1 0 0.700758 -4.189635 0.958425 9 1 0 2.013397 -3.003141 1.026522 10 1 0 0.424028 -2.609188 1.717555 11 6 0 -1.022209 -2.789982 -0.696413 12 1 0 -1.253440 -3.861367 -0.672832 13 1 0 -1.610789 -2.298471 0.085341 14 1 0 -1.345753 -2.401754 -1.670606 15 1 0 1.021315 -3.124580 -1.236174 16 1 0 0.944698 -0.919896 -1.780483 17 1 0 1.920749 -0.940886 -0.312679 18 1 0 -1.004115 -0.033217 -0.534850 19 7 0 0.596534 1.360947 -0.541544 20 1 0 1.043966 1.667459 0.368469 21 1 0 1.279602 1.298193 -1.300644 22 1 0 -0.113830 2.046708 -0.807659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570651 0.000000 3 O 2.385014 1.268325 0.000000 4 O 2.407633 1.244626 2.268453 0.000000 5 C 1.541442 2.642209 3.361919 3.272566 0.000000 6 C 2.654288 3.341541 4.299085 3.422284 1.550880 7 C 3.435073 3.440603 4.252055 3.266124 2.580748 8 H 4.410017 4.412200 5.278878 4.028437 3.522614 9 H 3.814824 3.781485 4.303342 3.856345 2.806815 10 H 3.243303 2.794288 3.625315 2.376843 2.892820 11 C 3.053840 3.743827 4.930064 3.478299 2.569659 12 H 4.124873 4.670487 5.856889 4.227386 3.513769 13 H 2.839459 3.182258 4.439555 2.666649 2.896191 14 H 3.181936 4.212491 5.368968 4.127899 2.780579 15 H 3.496031 4.352701 5.211318 4.515988 2.113156 16 H 2.130286 3.537886 4.189557 4.222801 1.099110 17 H 2.157493 2.858697 3.204996 3.646283 1.098756 18 H 1.090173 2.196679 3.183487 2.634926 2.182096 19 N 1.517732 2.428924 2.508364 3.562120 2.470059 20 H 2.002440 2.180609 1.737208 3.414766 2.954636 21 H 2.152055 3.272594 3.300486 4.401483 2.488485 22 H 2.134572 2.958592 3.053738 3.970837 3.294380 6 7 8 9 10 6 C 0.000000 7 C 1.536886 0.000000 8 H 2.174728 1.097016 0.000000 9 H 2.184977 1.097116 1.770714 0.000000 10 H 2.183208 1.092802 1.775013 1.777307 0.000000 11 C 1.536187 2.539885 2.768778 3.496977 2.819846 12 H 2.176651 2.788585 2.566641 3.781082 3.177389 13 H 2.176503 2.790194 3.111595 3.810132 2.627004 14 H 2.192963 3.503346 3.781075 4.349719 3.828157 15 H 1.099391 2.132282 2.460358 2.473614 3.057270 16 H 2.153831 3.462571 4.272273 3.655312 3.919321 17 H 2.173391 2.679688 3.695735 2.460678 3.024112 18 H 2.930649 3.912272 4.734160 4.512617 3.707904 19 N 3.923463 4.716086 5.750629 4.848876 4.571134 20 H 4.345618 4.816443 5.896727 4.815323 4.527038 21 H 4.028163 4.944640 5.962777 4.945263 5.010904 22 H 4.657334 5.538038 6.532578 5.778433 5.323849 11 12 13 14 15 11 C 0.000000 12 H 1.096308 0.000000 13 H 1.095056 1.773462 0.000000 14 H 1.097475 1.770465 1.778837 0.000000 15 H 2.139928 2.456567 3.058894 2.512811 0.000000 16 H 2.922525 3.835486 3.451418 2.730228 2.272174 17 H 3.496771 4.328325 3.804368 3.827288 2.535813 18 H 2.761554 3.838741 2.425710 2.648891 3.761748 19 N 4.458085 5.541859 4.319329 4.382371 4.558827 20 H 5.027110 6.077031 4.780846 5.140727 5.053616 21 H 4.730391 5.781998 4.817811 4.551809 4.430777 22 H 4.922509 6.018492 4.681765 4.695863 5.311723 16 17 18 19 20 16 H 0.000000 17 H 1.762828 0.000000 18 H 2.477029 3.070513 0.000000 19 N 2.618860 2.665400 2.122691 0.000000 20 H 3.364855 2.834814 2.811214 1.059372 0.000000 21 H 2.293975 2.529944 2.752173 1.023109 1.725636 22 H 3.296605 3.648319 2.278842 1.022595 1.693398 21 22 21 H 0.000000 22 H 1.656792 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736861 0.627213 0.366239 2 6 0 1.199546 -0.865707 0.211136 3 8 0 2.217166 -1.013302 -0.531368 4 8 0 0.540969 -1.729334 0.819015 5 6 0 -0.410544 1.083603 -0.556373 6 6 0 -1.815864 0.463536 -0.342315 7 6 0 -2.001155 -0.887600 -1.050919 8 1 0 -3.040349 -1.225860 -0.955522 9 1 0 -1.776153 -0.804198 -2.121471 10 1 0 -1.350463 -1.651562 -0.618281 11 6 0 -2.206646 0.379112 1.140936 12 1 0 -3.256191 0.079511 1.243811 13 1 0 -1.589602 -0.362922 1.658420 14 1 0 -2.085886 1.345247 1.647349 15 1 0 -2.504794 1.171911 -0.824228 16 1 0 -0.504162 2.170131 -0.419499 17 1 0 -0.103092 0.922864 -1.598919 18 1 0 0.503161 0.838192 1.409958 19 7 0 1.972462 1.426848 -0.004417 20 1 0 2.518730 0.697480 -0.544679 21 1 0 1.783187 2.258302 -0.569758 22 1 0 2.520112 1.713116 0.810341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2207411 1.1609620 0.9698803 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.8107152077 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.80D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 0.000029 -0.000056 Ang= 0.03 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= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 1356 91. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 5.00D-11 for 1382 1358. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -441.683066857 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0095 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 -0.000007656 0.000009576 0.000009332 2 6 -0.000004724 -0.000020556 -0.000034193 3 8 0.000024868 0.000025936 0.000002864 4 8 0.000003336 0.000002509 0.000006788 5 6 -0.000006082 0.000008588 -0.000001535 6 6 0.000009732 -0.000005273 0.000001309 7 6 -0.000007065 -0.000007439 0.000005137 8 1 0.000009445 0.000003498 -0.000002570 9 1 0.000007269 0.000004472 0.000002084 10 1 0.000011815 0.000007286 -0.000000960 11 6 -0.000005725 -0.000002790 0.000011655 12 1 0.000001490 -0.000004046 0.000009853 13 1 0.000006982 -0.000001380 0.000010930 14 1 -0.000007468 -0.000007344 0.000007925 15 1 -0.000002027 0.000001815 0.000001454 16 1 -0.000006464 -0.000003530 -0.000001679 17 1 0.000000585 0.000000940 -0.000005491 18 1 -0.000003108 -0.000002104 -0.000001642 19 7 -0.000012194 0.000003274 0.000008210 20 1 -0.000001059 -0.000007679 -0.000012278 21 1 -0.000003985 -0.000001909 -0.000008086 22 1 -0.000007965 -0.000003843 -0.000009106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034193 RMS 0.000009041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030648 RMS 0.000005295 Search for a local minimum. Step number 21 out of a maximum of 121 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 13 14 15 16 17 18 19 20 21 DE= 1.79D-07 DEPred=-3.57D-08 R=-5.01D+00 Trust test=-5.01D+00 RLast= 3.45D-03 DXMaxT set to 1.98D-01 ITU= -1 0 -1 0 1 1 -1 1 1 1 1 0 1 1 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00076 0.00285 0.00334 0.00399 0.00719 Eigenvalues --- 0.01191 0.03285 0.03449 0.04349 0.04557 Eigenvalues --- 0.04861 0.04970 0.05098 0.05181 0.05442 Eigenvalues --- 0.05469 0.05597 0.05695 0.05826 0.07454 Eigenvalues --- 0.07889 0.09155 0.12796 0.14191 0.15112 Eigenvalues --- 0.15548 0.15980 0.16016 0.16066 0.16093 Eigenvalues --- 0.16102 0.16307 0.16906 0.17428 0.19117 Eigenvalues --- 0.20948 0.22847 0.26039 0.27292 0.28114 Eigenvalues --- 0.28720 0.29243 0.29818 0.31615 0.31771 Eigenvalues --- 0.31938 0.32026 0.32030 0.32156 0.32176 Eigenvalues --- 0.32183 0.32200 0.32280 0.32814 0.33963 Eigenvalues --- 0.36333 0.42398 0.49584 0.63420 0.97019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.04815933D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35709 -0.25779 -0.18948 0.05939 0.03078 Iteration 1 RMS(Cart)= 0.00017181 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96810 -0.00002 -0.00001 -0.00006 -0.00007 2.96803 R2 2.91290 0.00000 -0.00001 0.00000 -0.00001 2.91289 R3 2.06013 0.00000 -0.00001 0.00001 0.00000 2.06012 R4 2.86810 -0.00001 0.00000 -0.00005 -0.00005 2.86805 R5 2.39679 0.00003 0.00003 0.00002 0.00004 2.39683 R6 2.35200 0.00000 0.00000 0.00000 0.00000 2.35201 R7 2.93074 0.00001 0.00003 0.00000 0.00004 2.93078 R8 2.07702 0.00000 0.00000 0.00000 -0.00001 2.07701 R9 2.07635 0.00000 0.00000 0.00001 0.00000 2.07635 R10 2.90429 0.00000 0.00000 0.00000 0.00000 2.90429 R11 2.90297 0.00000 0.00000 0.00001 0.00001 2.90298 R12 2.07755 0.00000 -0.00001 0.00000 -0.00001 2.07754 R13 2.07306 0.00000 -0.00001 0.00000 -0.00001 2.07305 R14 2.07325 0.00000 -0.00001 0.00001 0.00000 2.07325 R15 2.06510 0.00000 0.00000 -0.00001 0.00000 2.06509 R16 2.07172 0.00000 -0.00001 0.00001 0.00000 2.07172 R17 2.06936 0.00000 -0.00001 0.00000 -0.00001 2.06935 R18 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 R19 2.00192 -0.00001 -0.00003 -0.00001 -0.00003 2.00189 R20 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 R21 1.93243 0.00000 0.00000 0.00001 0.00000 1.93243 A1 2.02818 0.00000 -0.00006 -0.00007 -0.00013 2.02805 A2 1.91946 0.00001 0.00005 0.00007 0.00012 1.91958 A3 1.80992 -0.00001 -0.00001 -0.00003 -0.00004 1.80988 A4 1.93496 0.00000 0.00003 0.00001 0.00004 1.93500 A5 1.87951 0.00000 -0.00002 0.00001 -0.00002 1.87949 A6 1.88217 0.00000 0.00001 0.00001 0.00003 1.88220 A7 1.98753 -0.00001 -0.00004 0.00002 -0.00002 1.98751 A8 2.04366 0.00001 0.00003 0.00000 0.00003 2.04369 A9 2.25199 0.00000 0.00001 -0.00002 -0.00001 2.25198 A10 2.06408 0.00001 0.00002 0.00000 0.00003 2.06410 A11 1.85621 0.00000 0.00001 0.00001 0.00002 1.85623 A12 1.89264 0.00000 0.00001 -0.00002 -0.00001 1.89263 A13 1.87640 0.00000 -0.00002 0.00001 -0.00001 1.87639 A14 1.90290 0.00000 -0.00002 -0.00001 -0.00002 1.90287 A15 1.86149 0.00000 0.00000 0.00000 0.00000 1.86148 A16 1.97915 0.00001 0.00005 0.00002 0.00007 1.97922 A17 1.96682 0.00000 0.00001 0.00000 0.00001 1.96682 A18 1.82318 -0.00001 -0.00002 0.00000 -0.00002 1.82317 A19 1.94571 -0.00001 -0.00009 -0.00004 -0.00013 1.94558 A20 1.86377 0.00000 0.00004 -0.00001 0.00004 1.86381 A21 1.87469 0.00001 0.00002 0.00002 0.00005 1.87474 A22 1.92324 -0.00001 -0.00003 -0.00002 -0.00005 1.92318 A23 1.93729 0.00001 0.00003 0.00003 0.00006 1.93735 A24 1.93935 0.00000 -0.00002 -0.00001 -0.00003 1.93932 A25 1.87818 0.00000 0.00000 0.00000 0.00000 1.87818 A26 1.89027 0.00001 0.00002 0.00004 0.00007 1.89033 A27 1.89372 0.00000 0.00000 -0.00004 -0.00004 1.89368 A28 1.92747 0.00000 -0.00001 0.00000 -0.00001 1.92745 A29 1.92856 -0.00001 -0.00002 -0.00004 -0.00007 1.92849 A30 1.94890 0.00001 0.00005 0.00002 0.00007 1.94898 A31 1.88591 0.00000 0.00000 0.00001 0.00001 1.88592 A32 1.87823 0.00000 -0.00001 0.00000 -0.00001 1.87822 A33 1.89280 0.00000 -0.00001 0.00002 0.00001 1.89281 A34 1.75342 -0.00001 0.00000 -0.00005 -0.00005 1.75336 A35 1.99600 0.00000 0.00001 -0.00001 0.00001 1.99600 A36 1.97024 0.00000 0.00000 0.00000 0.00000 1.97024 A37 1.95316 0.00000 -0.00002 0.00000 -0.00002 1.95314 A38 1.89960 0.00001 0.00001 0.00004 0.00005 1.89965 A39 1.88792 0.00000 -0.00001 0.00002 0.00001 1.88793 D1 1.69611 0.00000 -0.00014 -0.00023 -0.00037 1.69574 D2 -1.44878 0.00000 -0.00008 -0.00028 -0.00037 -1.44914 D3 -2.37115 0.00000 -0.00010 -0.00021 -0.00031 -2.37146 D4 0.76715 0.00000 -0.00005 -0.00026 -0.00031 0.76684 D5 -0.36233 0.00000 -0.00007 -0.00018 -0.00025 -0.36258 D6 2.77597 0.00000 -0.00002 -0.00023 -0.00025 2.77572 D7 1.16965 0.00000 0.00009 -0.00006 0.00003 1.16968 D8 -3.00320 0.00000 0.00009 -0.00004 0.00005 -3.00314 D9 -1.00698 0.00000 0.00009 -0.00004 0.00005 -1.00693 D10 -1.03854 0.00000 0.00005 -0.00011 -0.00006 -1.03860 D11 1.07179 0.00000 0.00004 -0.00008 -0.00004 1.07175 D12 3.06801 0.00000 0.00005 -0.00009 -0.00004 3.06797 D13 -3.09376 0.00000 0.00003 -0.00013 -0.00010 -3.09386 D14 -0.98342 0.00000 0.00003 -0.00011 -0.00008 -0.98350 D15 1.01279 0.00000 0.00003 -0.00011 -0.00008 1.01271 D16 0.34314 0.00000 0.00001 0.00018 0.00018 0.34333 D17 2.43769 0.00000 -0.00001 0.00014 0.00013 2.43783 D18 -1.67702 0.00000 -0.00001 0.00016 0.00015 -1.67686 D19 -1.81581 0.00000 0.00009 0.00027 0.00036 -1.81545 D20 0.27874 0.00000 0.00008 0.00024 0.00031 0.27905 D21 2.44721 0.00000 0.00008 0.00025 0.00033 2.44755 D22 2.37832 0.00000 0.00006 0.00025 0.00031 2.37863 D23 -1.81031 0.00000 0.00005 0.00021 0.00026 -1.81005 D24 0.35817 0.00000 0.00005 0.00023 0.00028 0.35845 D25 -1.46841 0.00000 -0.00001 0.00005 0.00004 -1.46837 D26 0.76272 -0.00001 -0.00010 0.00002 -0.00007 0.76265 D27 2.79221 0.00000 -0.00007 0.00005 -0.00003 2.79219 D28 2.71482 0.00000 -0.00002 0.00003 0.00000 2.71483 D29 -1.33723 -0.00001 -0.00011 -0.00001 -0.00011 -1.33734 D30 0.69226 0.00000 -0.00009 0.00002 -0.00006 0.69220 D31 0.70318 0.00000 0.00000 0.00003 0.00002 0.70320 D32 2.93431 0.00000 -0.00008 -0.00001 -0.00009 2.93421 D33 -1.31939 0.00000 -0.00006 0.00002 -0.00004 -1.31943 D34 -3.03629 0.00000 0.00028 -0.00012 0.00016 -3.03614 D35 -0.95742 0.00000 0.00027 -0.00011 0.00016 -0.95727 D36 1.15161 0.00000 0.00028 -0.00015 0.00013 1.15174 D37 1.00486 0.00000 0.00031 -0.00011 0.00020 1.00506 D38 3.08373 0.00000 0.00030 -0.00010 0.00020 3.08393 D39 -1.09042 0.00000 0.00031 -0.00014 0.00017 -1.09025 D40 -1.03786 0.00000 0.00030 -0.00011 0.00019 -1.03767 D41 1.04100 0.00000 0.00030 -0.00010 0.00020 1.04120 D42 -3.13315 0.00000 0.00031 -0.00014 0.00017 -3.13298 D43 2.99307 0.00000 0.00013 -0.00004 0.00008 2.99315 D44 -1.20449 0.00000 0.00011 -0.00006 0.00005 -1.20444 D45 0.90387 0.00000 0.00011 -0.00005 0.00006 0.90393 D46 -1.04152 0.00000 0.00012 -0.00005 0.00007 -1.04145 D47 1.04411 0.00000 0.00010 -0.00006 0.00004 1.04415 D48 -3.13072 0.00000 0.00010 -0.00005 0.00005 -3.13067 D49 0.99456 0.00000 0.00013 -0.00006 0.00007 0.99463 D50 3.08019 0.00000 0.00011 -0.00008 0.00004 3.08023 D51 -1.09464 0.00000 0.00011 -0.00007 0.00005 -1.09459 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-9.038083D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5707 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5414 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5177 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2683 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2446 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5509 -DE/DX = 0.0 ! ! R8 R(5,16) 1.0991 -DE/DX = 0.0 ! ! R9 R(5,17) 1.0988 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5369 -DE/DX = 0.0 ! ! R11 R(6,11) 1.5362 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0994 -DE/DX = 0.0 ! ! R13 R(7,8) 1.097 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0928 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0975 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0594 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0231 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0226 -DE/DX = 0.0 ! ! A1 A(2,1,5) 116.2059 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.977 -DE/DX = 0.0 ! ! A3 A(2,1,19) 103.7006 -DE/DX = 0.0 ! ! A4 A(5,1,18) 110.8648 -DE/DX = 0.0 ! ! A5 A(5,1,19) 107.688 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.8405 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.877 -DE/DX = 0.0 ! ! A8 A(1,2,4) 117.0933 -DE/DX = 0.0 ! ! A9 A(3,2,4) 129.0294 -DE/DX = 0.0 ! ! A10 A(1,5,6) 118.2628 -DE/DX = 0.0 ! ! A11 A(1,5,16) 106.3531 -DE/DX = 0.0 ! ! A12 A(1,5,17) 108.4402 -DE/DX = 0.0 ! ! A13 A(6,5,16) 107.5098 -DE/DX = 0.0 ! ! A14 A(6,5,17) 109.0279 -DE/DX = 0.0 ! ! A15 A(16,5,17) 106.6552 -DE/DX = 0.0 ! ! A16 A(5,6,7) 113.3972 -DE/DX = 0.0 ! ! A17 A(5,6,11) 112.6902 -DE/DX = 0.0 ! ! A18 A(5,6,15) 104.4606 -DE/DX = 0.0 ! ! A19 A(7,6,11) 111.4811 -DE/DX = 0.0 ! ! A20 A(7,6,15) 106.7863 -DE/DX = 0.0 ! ! A21 A(11,6,15) 107.4121 -DE/DX = 0.0 ! ! A22 A(6,7,8) 110.1935 -DE/DX = 0.0 ! ! A23 A(6,7,9) 110.9986 -DE/DX = 0.0 ! ! A24 A(6,7,10) 111.1168 -DE/DX = 0.0 ! ! A25 A(8,7,9) 107.6121 -DE/DX = 0.0 ! ! A26 A(8,7,10) 108.3042 -DE/DX = 0.0 ! ! A27 A(9,7,10) 108.5023 -DE/DX = 0.0 ! ! A28 A(6,11,12) 110.4357 -DE/DX = 0.0 ! ! A29 A(6,11,13) 110.4983 -DE/DX = 0.0 ! ! A30 A(6,11,14) 111.664 -DE/DX = 0.0 ! ! A31 A(12,11,13) 108.0544 -DE/DX = 0.0 ! ! A32 A(12,11,14) 107.6149 -DE/DX = 0.0 ! ! A33 A(13,11,14) 108.4494 -DE/DX = 0.0 ! ! A34 A(1,19,20) 100.4633 -DE/DX = 0.0 ! ! A35 A(1,19,21) 114.3623 -DE/DX = 0.0 ! ! A36 A(1,19,22) 112.8864 -DE/DX = 0.0 ! ! A37 A(20,19,21) 111.9077 -DE/DX = 0.0 ! ! A38 A(20,19,22) 108.8391 -DE/DX = 0.0 ! ! A39 A(21,19,22) 108.17 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 97.1801 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -83.0087 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -135.8568 -DE/DX = 0.0 ! ! D4 D(18,1,2,4) 43.9543 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -20.76 -DE/DX = 0.0 ! ! D6 D(19,1,2,4) 159.0512 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 67.0161 -DE/DX = 0.0 ! ! D8 D(2,1,5,16) -172.0704 -DE/DX = 0.0 ! ! D9 D(2,1,5,17) -57.6958 -DE/DX = 0.0 ! ! D10 D(18,1,5,6) -59.5042 -DE/DX = 0.0 ! ! D11 D(18,1,5,16) 61.4093 -DE/DX = 0.0 ! ! D12 D(18,1,5,17) 175.784 -DE/DX = 0.0 ! ! D13 D(19,1,5,6) -177.2593 -DE/DX = 0.0 ! ! D14 D(19,1,5,16) -56.3458 -DE/DX = 0.0 ! ! D15 D(19,1,5,17) 58.0289 -DE/DX = 0.0 ! ! D16 D(2,1,19,20) 19.6606 -DE/DX = 0.0 ! ! D17 D(2,1,19,21) 139.6696 -DE/DX = 0.0 ! ! D18 D(2,1,19,22) -96.0859 -DE/DX = 0.0 ! ! D19 D(5,1,19,20) -104.0385 -DE/DX = 0.0 ! ! D20 D(5,1,19,21) 15.9705 -DE/DX = 0.0 ! ! D21 D(5,1,19,22) 140.215 -DE/DX = 0.0 ! ! D22 D(18,1,19,20) 136.2679 -DE/DX = 0.0 ! ! D23 D(18,1,19,21) -103.7231 -DE/DX = 0.0 ! ! D24 D(18,1,19,22) 20.5214 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) -84.1336 -DE/DX = 0.0 ! ! D26 D(1,5,6,11) 43.7007 -DE/DX = 0.0 ! ! D27 D(1,5,6,15) 159.9821 -DE/DX = 0.0 ! ! D28 D(16,5,6,7) 155.548 -DE/DX = 0.0 ! ! D29 D(16,5,6,11) -76.6177 -DE/DX = 0.0 ! ! D30 D(16,5,6,15) 39.6637 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 40.289 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) 168.1233 -DE/DX = 0.0 ! ! D33 D(17,5,6,15) -75.5953 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -173.9668 -DE/DX = 0.0 ! ! D35 D(5,6,7,9) -54.8564 -DE/DX = 0.0 ! ! D36 D(5,6,7,10) 65.9825 -DE/DX = 0.0 ! ! D37 D(11,6,7,8) 57.5741 -DE/DX = 0.0 ! ! D38 D(11,6,7,9) 176.6845 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -62.4766 -DE/DX = 0.0 ! ! D40 D(15,6,7,8) -59.4653 -DE/DX = 0.0 ! ! D41 D(15,6,7,9) 59.6452 -DE/DX = 0.0 ! ! D42 D(15,6,7,10) -179.516 -DE/DX = 0.0 ! ! D43 D(5,6,11,12) 171.4901 -DE/DX = 0.0 ! ! D44 D(5,6,11,13) -69.0121 -DE/DX = 0.0 ! ! D45 D(5,6,11,14) 51.7877 -DE/DX = 0.0 ! ! D46 D(7,6,11,12) -59.6748 -DE/DX = 0.0 ! ! D47 D(7,6,11,13) 59.823 -DE/DX = 0.0 ! ! D48 D(7,6,11,14) -179.3772 -DE/DX = 0.0 ! ! D49 D(15,6,11,12) 56.9843 -DE/DX = 0.0 ! ! D50 D(15,6,11,13) 176.4821 -DE/DX = 0.0 ! ! D51 D(15,6,11,14) -62.7181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002873 0.028698 -0.121792 2 6 0 -0.064700 0.128418 1.444233 3 8 0 0.716207 0.997635 1.937482 4 8 0 -0.858891 -0.632377 2.026937 5 6 0 0.900785 -1.085506 -0.694809 6 6 0 0.478840 -2.559992 -0.464409 7 6 0 0.930460 -3.118863 0.894164 8 1 0 0.700758 -4.189635 0.958425 9 1 0 2.013397 -3.003141 1.026522 10 1 0 0.424028 -2.609188 1.717555 11 6 0 -1.022209 -2.789982 -0.696413 12 1 0 -1.253440 -3.861367 -0.672832 13 1 0 -1.610789 -2.298471 0.085341 14 1 0 -1.345753 -2.401754 -1.670606 15 1 0 1.021315 -3.124580 -1.236174 16 1 0 0.944698 -0.919896 -1.780483 17 1 0 1.920749 -0.940886 -0.312679 18 1 0 -1.004115 -0.033217 -0.534850 19 7 0 0.596534 1.360947 -0.541544 20 1 0 1.043966 1.667459 0.368469 21 1 0 1.279602 1.298193 -1.300644 22 1 0 -0.113830 2.046708 -0.807659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570651 0.000000 3 O 2.385014 1.268325 0.000000 4 O 2.407633 1.244626 2.268453 0.000000 5 C 1.541442 2.642209 3.361919 3.272566 0.000000 6 C 2.654288 3.341541 4.299085 3.422284 1.550880 7 C 3.435073 3.440603 4.252055 3.266124 2.580748 8 H 4.410017 4.412200 5.278878 4.028437 3.522614 9 H 3.814824 3.781485 4.303342 3.856345 2.806815 10 H 3.243303 2.794288 3.625315 2.376843 2.892820 11 C 3.053840 3.743827 4.930064 3.478299 2.569659 12 H 4.124873 4.670487 5.856889 4.227386 3.513769 13 H 2.839459 3.182258 4.439555 2.666649 2.896191 14 H 3.181936 4.212491 5.368968 4.127899 2.780579 15 H 3.496031 4.352701 5.211318 4.515988 2.113156 16 H 2.130286 3.537886 4.189557 4.222801 1.099110 17 H 2.157493 2.858697 3.204996 3.646283 1.098756 18 H 1.090173 2.196679 3.183487 2.634926 2.182096 19 N 1.517732 2.428924 2.508364 3.562120 2.470059 20 H 2.002440 2.180609 1.737208 3.414766 2.954636 21 H 2.152055 3.272594 3.300486 4.401483 2.488485 22 H 2.134572 2.958592 3.053738 3.970837 3.294380 6 7 8 9 10 6 C 0.000000 7 C 1.536886 0.000000 8 H 2.174728 1.097016 0.000000 9 H 2.184977 1.097116 1.770714 0.000000 10 H 2.183208 1.092802 1.775013 1.777307 0.000000 11 C 1.536187 2.539885 2.768778 3.496977 2.819846 12 H 2.176651 2.788585 2.566641 3.781082 3.177389 13 H 2.176503 2.790194 3.111595 3.810132 2.627004 14 H 2.192963 3.503346 3.781075 4.349719 3.828157 15 H 1.099391 2.132282 2.460358 2.473614 3.057270 16 H 2.153831 3.462571 4.272273 3.655312 3.919321 17 H 2.173391 2.679688 3.695735 2.460678 3.024112 18 H 2.930649 3.912272 4.734160 4.512617 3.707904 19 N 3.923463 4.716086 5.750629 4.848876 4.571134 20 H 4.345618 4.816443 5.896727 4.815323 4.527038 21 H 4.028163 4.944640 5.962777 4.945263 5.010904 22 H 4.657334 5.538038 6.532578 5.778433 5.323849 11 12 13 14 15 11 C 0.000000 12 H 1.096308 0.000000 13 H 1.095056 1.773462 0.000000 14 H 1.097475 1.770465 1.778837 0.000000 15 H 2.139928 2.456567 3.058894 2.512811 0.000000 16 H 2.922525 3.835486 3.451418 2.730228 2.272174 17 H 3.496771 4.328325 3.804368 3.827288 2.535813 18 H 2.761554 3.838741 2.425710 2.648891 3.761748 19 N 4.458085 5.541859 4.319329 4.382371 4.558827 20 H 5.027110 6.077031 4.780846 5.140727 5.053616 21 H 4.730391 5.781998 4.817811 4.551809 4.430777 22 H 4.922509 6.018492 4.681765 4.695863 5.311723 16 17 18 19 20 16 H 0.000000 17 H 1.762828 0.000000 18 H 2.477029 3.070513 0.000000 19 N 2.618860 2.665400 2.122691 0.000000 20 H 3.364855 2.834814 2.811214 1.059372 0.000000 21 H 2.293975 2.529944 2.752173 1.023109 1.725636 22 H 3.296605 3.648319 2.278842 1.022595 1.693398 21 22 21 H 0.000000 22 H 1.656792 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736861 0.627213 0.366239 2 6 0 1.199546 -0.865707 0.211136 3 8 0 2.217166 -1.013302 -0.531368 4 8 0 0.540969 -1.729334 0.819015 5 6 0 -0.410544 1.083603 -0.556373 6 6 0 -1.815864 0.463536 -0.342315 7 6 0 -2.001155 -0.887600 -1.050919 8 1 0 -3.040349 -1.225860 -0.955522 9 1 0 -1.776153 -0.804198 -2.121471 10 1 0 -1.350463 -1.651562 -0.618281 11 6 0 -2.206646 0.379112 1.140936 12 1 0 -3.256191 0.079511 1.243811 13 1 0 -1.589602 -0.362922 1.658420 14 1 0 -2.085886 1.345247 1.647349 15 1 0 -2.504794 1.171911 -0.824228 16 1 0 -0.504162 2.170131 -0.419499 17 1 0 -0.103092 0.922864 -1.598919 18 1 0 0.503161 0.838192 1.409958 19 7 0 1.972462 1.426848 -0.004417 20 1 0 2.518730 0.697480 -0.544679 21 1 0 1.783187 2.258302 -0.569758 22 1 0 2.520112 1.713116 0.810341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2207411 1.1609620 0.9698803 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09669 -19.08636 -14.43454 -10.27413 -10.24077 Alpha occ. eigenvalues -- -10.19651 -10.19088 -10.16728 -10.16295 -1.02994 Alpha occ. eigenvalues -- -0.98069 -0.93626 -0.80831 -0.73959 -0.67601 Alpha occ. eigenvalues -- -0.65803 -0.58131 -0.57372 -0.53592 -0.51273 Alpha occ. eigenvalues -- -0.48259 -0.45410 -0.43124 -0.42580 -0.40861 Alpha occ. eigenvalues -- -0.40258 -0.39047 -0.37394 -0.37017 -0.35726 Alpha occ. eigenvalues -- -0.32728 -0.32431 -0.31351 -0.24982 -0.24710 Alpha occ. eigenvalues -- -0.22952 Alpha virt. eigenvalues -- 0.04659 0.05487 0.08533 0.10272 0.12883 Alpha virt. eigenvalues -- 0.14869 0.14910 0.15191 0.15338 0.16916 Alpha virt. eigenvalues -- 0.17928 0.19362 0.19922 0.20599 0.21336 Alpha virt. eigenvalues -- 0.22629 0.23678 0.26746 0.27567 0.30414 Alpha virt. eigenvalues -- 0.35314 0.43229 0.49403 0.51144 0.51456 Alpha virt. eigenvalues -- 0.53047 0.54571 0.57579 0.59842 0.63010 Alpha virt. eigenvalues -- 0.63171 0.65333 0.67509 0.69895 0.70845 Alpha virt. eigenvalues -- 0.72061 0.72508 0.74095 0.78151 0.78443 Alpha virt. eigenvalues -- 0.81315 0.82226 0.83035 0.84425 0.87474 Alpha virt. eigenvalues -- 0.87659 0.88814 0.90688 0.91179 0.91667 Alpha virt. eigenvalues -- 0.93881 0.93991 0.94985 0.96037 0.97399 Alpha virt. eigenvalues -- 0.98856 0.99382 1.01875 1.04874 1.10039 Alpha virt. eigenvalues -- 1.12889 1.16415 1.17118 1.24946 1.27989 Alpha virt. eigenvalues -- 1.34959 1.42940 1.45142 1.46436 1.49183 Alpha virt. eigenvalues -- 1.51097 1.56076 1.60364 1.66115 1.71026 Alpha virt. eigenvalues -- 1.74460 1.76963 1.77976 1.78910 1.80954 Alpha virt. eigenvalues -- 1.84262 1.85165 1.86165 1.87776 1.89788 Alpha virt. eigenvalues -- 1.95433 1.96678 1.98423 2.02064 2.04483 Alpha virt. eigenvalues -- 2.09188 2.10211 2.11693 2.12920 2.13913 Alpha virt. eigenvalues -- 2.17699 2.24845 2.26229 2.27558 2.31047 Alpha virt. eigenvalues -- 2.33928 2.34968 2.42233 2.45501 2.48650 Alpha virt. eigenvalues -- 2.51247 2.55803 2.62222 2.68669 2.72068 Alpha virt. eigenvalues -- 2.75763 2.76449 2.84980 2.94363 2.99474 Alpha virt. eigenvalues -- 3.14892 3.78484 3.95822 4.13010 4.22380 Alpha virt. eigenvalues -- 4.28107 4.36145 4.41847 4.61783 4.63995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.432888 0.247451 -0.130792 -0.110854 0.347390 -0.034340 2 C 0.247451 4.315580 0.442029 0.496361 -0.024933 -0.000353 3 O -0.130792 0.442029 8.341887 -0.074876 -0.000910 0.000023 4 O -0.110854 0.496361 -0.074876 8.260044 -0.000318 0.003807 5 C 0.347390 -0.024933 -0.000910 -0.000318 5.083804 0.376741 6 C -0.034340 -0.000353 0.000023 0.003807 0.376741 4.807038 7 C -0.003846 0.002169 0.000122 -0.011085 -0.044637 0.384782 8 H 0.000002 -0.000051 0.000000 0.000190 0.005055 -0.031556 9 H -0.000191 0.000097 -0.000013 0.000139 -0.005095 -0.029802 10 H 0.002031 0.001409 -0.000695 0.021461 -0.004211 -0.032954 11 C -0.006011 -0.002266 -0.000018 -0.006716 -0.049213 0.380188 12 H 0.000192 0.000027 0.000000 0.000064 0.005121 -0.029212 13 H 0.001779 0.000618 0.000085 0.016790 -0.008097 -0.030697 14 H -0.001259 0.000201 0.000000 0.000050 -0.002951 -0.031518 15 H 0.004968 -0.000045 -0.000001 0.000015 -0.044918 0.385129 16 H -0.037950 0.002982 -0.000117 -0.000111 0.365133 -0.026975 17 H -0.044617 -0.004617 0.002865 -0.000024 0.366441 -0.030696 18 H 0.364018 -0.024808 0.002681 0.003128 -0.032822 -0.005502 19 N 0.143643 -0.033592 -0.056372 0.001648 -0.039223 0.003524 20 H -0.050850 -0.008732 0.108427 0.002401 0.001491 -0.000156 21 H -0.017815 0.002867 0.000541 -0.000070 -0.001400 -0.000085 22 H -0.014682 0.001232 0.001309 0.000016 0.003125 -0.000087 7 8 9 10 11 12 1 C -0.003846 0.000002 -0.000191 0.002031 -0.006011 0.000192 2 C 0.002169 -0.000051 0.000097 0.001409 -0.002266 0.000027 3 O 0.000122 0.000000 -0.000013 -0.000695 -0.000018 0.000000 4 O -0.011085 0.000190 0.000139 0.021461 -0.006716 0.000064 5 C -0.044637 0.005055 -0.005095 -0.004211 -0.049213 0.005121 6 C 0.384782 -0.031556 -0.029802 -0.032954 0.380188 -0.029212 7 C 5.153653 0.365930 0.366176 0.358864 -0.052057 -0.003505 8 H 0.365930 0.584335 -0.030303 -0.026509 -0.003684 0.003929 9 H 0.366176 -0.030303 0.584643 -0.028419 0.005078 -0.000029 10 H 0.358864 -0.026509 -0.028419 0.537145 -0.004987 -0.000184 11 C -0.052057 -0.003684 0.005078 -0.004987 5.153558 0.367466 12 H -0.003505 0.003929 -0.000029 -0.000184 0.367466 0.575645 13 H -0.005503 -0.000178 0.000035 0.003982 0.355899 -0.027460 14 H 0.005058 -0.000035 -0.000182 -0.000012 0.368012 -0.029859 15 H -0.047903 -0.004212 -0.003286 0.005353 -0.046604 -0.004368 16 H 0.005125 -0.000178 0.000006 -0.000018 -0.001911 -0.000149 17 H -0.006854 0.000063 0.004858 -0.000206 0.005076 -0.000136 18 H -0.000056 0.000001 -0.000004 -0.000022 0.005308 -0.000093 19 N -0.000059 0.000001 0.000004 -0.000016 -0.000027 -0.000001 20 H 0.000014 0.000000 -0.000003 -0.000005 0.000012 0.000000 21 H 0.000012 0.000000 0.000000 0.000002 0.000023 0.000000 22 H 0.000001 0.000000 0.000000 0.000000 0.000010 0.000000 13 14 15 16 17 18 1 C 0.001779 -0.001259 0.004968 -0.037950 -0.044617 0.364018 2 C 0.000618 0.000201 -0.000045 0.002982 -0.004617 -0.024808 3 O 0.000085 0.000000 -0.000001 -0.000117 0.002865 0.002681 4 O 0.016790 0.000050 0.000015 -0.000111 -0.000024 0.003128 5 C -0.008097 -0.002951 -0.044918 0.365133 0.366441 -0.032822 6 C -0.030697 -0.031518 0.385129 -0.026975 -0.030696 -0.005502 7 C -0.005503 0.005058 -0.047903 0.005125 -0.006854 -0.000056 8 H -0.000178 -0.000035 -0.004212 -0.000178 0.000063 0.000001 9 H 0.000035 -0.000182 -0.003286 0.000006 0.004858 -0.000004 10 H 0.003982 -0.000012 0.005353 -0.000018 -0.000206 -0.000022 11 C 0.355899 0.368012 -0.046604 -0.001911 0.005076 0.005308 12 H -0.027460 -0.029859 -0.004368 -0.000149 -0.000136 -0.000093 13 H 0.557451 -0.030153 0.005559 -0.000355 -0.000076 0.001323 14 H -0.030153 0.580844 -0.003091 0.002741 -0.000054 0.001143 15 H 0.005559 -0.003091 0.629684 -0.008596 -0.000659 0.000077 16 H -0.000355 0.002741 -0.008596 0.585235 -0.037135 -0.005229 17 H -0.000076 -0.000054 -0.000659 -0.037135 0.583881 0.005419 18 H 0.001323 0.001143 0.000077 -0.005229 0.005419 0.530358 19 N 0.000108 -0.000017 -0.000092 -0.006761 -0.003239 -0.039626 20 H -0.000019 -0.000001 0.000002 -0.000363 0.001959 0.004785 21 H -0.000013 0.000003 -0.000034 0.006303 0.000919 0.001079 22 H -0.000001 0.000000 0.000003 -0.000058 0.000080 -0.003438 19 20 21 22 1 C 0.143643 -0.050850 -0.017815 -0.014682 2 C -0.033592 -0.008732 0.002867 0.001232 3 O -0.056372 0.108427 0.000541 0.001309 4 O 0.001648 0.002401 -0.000070 0.000016 5 C -0.039223 0.001491 -0.001400 0.003125 6 C 0.003524 -0.000156 -0.000085 -0.000087 7 C -0.000059 0.000014 0.000012 0.000001 8 H 0.000001 0.000000 0.000000 0.000000 9 H 0.000004 -0.000003 0.000000 0.000000 10 H -0.000016 -0.000005 0.000002 0.000000 11 C -0.000027 0.000012 0.000023 0.000010 12 H -0.000001 0.000000 0.000000 0.000000 13 H 0.000108 -0.000019 -0.000013 -0.000001 14 H -0.000017 -0.000001 0.000003 0.000000 15 H -0.000092 0.000002 -0.000034 0.000003 16 H -0.006761 -0.000363 0.006303 -0.000058 17 H -0.003239 0.001959 0.000919 0.000080 18 H -0.039626 0.004785 0.001079 -0.003438 19 N 6.987556 0.193214 0.289851 0.299698 20 H 0.193214 0.349242 -0.005782 -0.005273 21 H 0.289851 -0.005782 0.324081 -0.014171 22 H 0.299698 -0.005273 -0.014171 0.310383 Mulliken charges: 1 1 C -0.091154 2 C 0.586373 3 O -0.636173 4 O -0.602059 5 C -0.295572 6 C -0.057299 7 C -0.466400 8 H 0.137202 9 H 0.136291 10 H 0.167988 11 C -0.467136 12 H 0.142552 13 H 0.158922 14 H 0.141081 15 H 0.133019 16 H 0.158380 17 H 0.156752 18 H 0.192277 19 N -0.740221 20 H 0.409638 21 H 0.413688 22 H 0.421851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101123 2 C 0.586373 3 O -0.636173 4 O -0.602059 5 C 0.019559 6 C 0.075720 7 C -0.024919 11 C -0.024580 19 N 0.504955 Electronic spatial extent (au): = 1351.6205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3676 Y= 11.5479 Z= -0.2865 Tot= 11.6321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3116 YY= -55.8947 ZZ= -55.8946 XY= 17.3537 XZ= 3.5682 YZ= 1.9451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0553 YY= -1.5277 ZZ= -1.5276 XY= 17.3537 XZ= 3.5682 YZ= 1.9451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.1314 YYY= 40.9482 ZZZ= 0.0878 XYY= 15.6096 XXY= 38.3693 XXZ= 10.3337 XZZ= 9.4149 YZZ= 8.8346 YYZ= -4.9952 XYZ= -0.1562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.2054 YYYY= -430.7804 ZZZZ= -262.8064 XXXY= 95.6138 XXXZ= 24.3682 YYYX= 59.1577 YYYZ= 3.0446 ZZZX= 3.6984 ZZZY= 0.7032 XXYY= -218.6080 XXZZ= -210.0682 YYZZ= -119.7323 XXYZ= -5.0625 YYXZ= 0.4708 ZZXY= 12.4319 N-N= 4.928107152077D+02 E-N=-2.015623420821D+03 KE= 4.375156702295D+02 B after Tr= 0.099880 0.021830 0.074220 Rot= 0.999623 -0.010892 0.013093 0.021554 Ang= -3.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 C,6,B6,5,A5,1,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,1,D8,0 H,11,B11,6,A10,5,D9,0 H,11,B12,6,A11,5,D10,0 H,11,B13,6,A12,5,D11,0 H,6,B14,5,A13,1,D12,0 H,5,B15,1,A14,2,D13,0 H,5,B16,1,A15,2,D14,0 H,1,B17,2,A16,3,D15,0 N,1,B18,2,A17,3,D16,0 H,19,B19,1,A18,2,D17,0 H,19,B20,1,A19,2,D18,0 H,19,B21,1,A20,2,D19,0 Variables: B1=1.57065099 B2=1.26832518 B3=1.24462584 B4=1.54144204 B5=1.55088036 B6=1.53688643 B7=1.09701632 B8=1.09711584 B9=1.09280187 B10=1.53618665 B11=1.09630761 B12=1.0950563 B13=1.09747541 B14=1.0993909 B15=1.09910971 B16=1.09875603 B17=1.0901726 B18=1.51773222 B19=1.05937213 B20=1.02310909 B21=1.02259548 A1=113.87699324 A2=117.0933234 A3=116.2059426 A4=118.26284023 A5=113.39715973 A6=110.19347958 A7=110.99858292 A8=111.11684712 A9=112.69022521 A10=110.43571549 A11=110.4982585 A12=111.6640291 A13=104.46060512 A14=106.35309824 A15=108.44023783 A16=109.97697761 A17=103.70063366 A18=100.46328435 A19=114.36227031 A20=112.88641687 D1=179.81115415 D2=97.18010731 D3=67.01612163 D4=-84.13364837 D5=-173.96681913 D6=-54.85639621 D7=65.9824542 D8=43.70072642 D9=171.49005648 D10=-69.01210926 D11=51.78768209 D12=159.98210467 D13=-172.07043643 D14=-57.69575961 D15=-135.85683524 D16=-20.75998995 D17=19.66062496 D18=139.66961323 D19=-96.08588467 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C6H13N1O2\BESSELMAN\23-Jun-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connec tivity\\C6H13O2N L-leucine\\0,1\C,-0.0440199544,0.0133863815,-0.136187 6512\C,-0.111593077,0.113105577,1.4298374038\O,0.6693139869,0.98232265 34,1.9230864249\O,-0.9057848963,-0.6476891784,2.0125416032\C,0.8538913 578,-1.1008176751,-0.7092043812\C,0.4319465715,-2.5753035072,-0.478804 6628\C,0.8835669225,-3.1341750773,0.8797686793\H,0.6538645788,-4.20494 68305,0.9440297852\H,1.9665040653,-3.0184526706,1.0121266325\H,0.37713 45735,-2.6245001095,1.7031602215\C,-1.0691024442,-2.8052938215,-0.7108 083919\H,-1.3003328987,-3.8766792731,-0.6872271341\H,-1.6576823422,-2. 3137834398,0.070945759\H,-1.3926460654,-2.4170660984,-1.6850008973\H,0 .9744220398,-3.1398920439,-1.2505691973\H,0.897804994,-0.9352075888,-1 .7948779258\H,1.873855115,-0.9561974937,-0.3270738279\H,-1.0510084801, -0.0485291594,-0.5492455969\N,0.5496404336,1.3456351079,-0.5559396907\ H,0.9970726606,1.6521470616,0.3540735717\H,1.2327083518,1.2828807152,- 1.3150393672\H,-0.1607231535,2.0313959772,-0.8220545359\\Version=EM64L -G09RevD.01\State=1-A\HF=-441.6830669\RMSD=4.781e-09\RMSF=9.041e-06\Di pole=0.9266612,1.5155647,-4.2176015\Quadrupole=-1.6622686,8.2528738,-6 .5906052,-0.192416,0.3299328,-11.0526652\PG=C01 [X(C6H13N1O2)]\\@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 39 minutes 35.6 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:29:33 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.chk" ------------------ C6H13O2N L-leucine ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0028734432,0.028698351,-0.1217923877 C,0,-0.0646996794,0.1284175465,1.4442326673 O,0,0.7162073845,0.9976346229,1.9374816884 O,0,-0.8588914987,-0.6323772089,2.0269368667 C,0,0.9007847554,-1.0855057056,-0.6948091177 C,0,0.4788399691,-2.5599915377,-0.4644093993 C,0,0.9304603201,-3.1188631078,0.8941639428 H,0,0.7007579764,-4.189634861,0.9584250487 H,0,2.0133974629,-3.0031407011,1.026521896 H,0,0.4240279711,-2.6091881401,1.717555485 C,0,-1.0222090466,-2.789981852,-0.6964131284 H,0,-1.2534395011,-3.8613673036,-0.6728318706 H,0,-1.6107889446,-2.2984714703,0.0853410225 H,0,-1.3457526678,-2.4017541289,-1.6706056338 H,0,1.0213154374,-3.1245800744,-1.2361739338 H,0,0.9446983916,-0.9198956193,-1.7804826623 H,0,1.9207485126,-0.9408855243,-0.3126785644 H,0,-1.0041150825,-0.0332171899,-0.5348503334 N,0,0.5965338312,1.3609470774,-0.5415444272 H,0,1.0439660582,1.6674590311,0.3684688352 H,0,1.2796017494,1.2981926846,-1.3006441037 H,0,-0.1138297559,2.0467079467,-0.8076592723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5707 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5414 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2683 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2446 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.5509 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(5,17) 1.0988 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.5369 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.5362 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.097 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0928 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0963 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0975 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0594 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0231 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0226 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 116.2059 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.977 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 103.7006 calculate D2E/DX2 analytically ! ! A4 A(5,1,18) 110.8648 calculate D2E/DX2 analytically ! ! A5 A(5,1,19) 107.688 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.8405 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.877 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 117.0933 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 129.0294 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 118.2628 calculate D2E/DX2 analytically ! ! A11 A(1,5,16) 106.3531 calculate D2E/DX2 analytically ! ! A12 A(1,5,17) 108.4402 calculate D2E/DX2 analytically ! ! A13 A(6,5,16) 107.5098 calculate D2E/DX2 analytically ! ! A14 A(6,5,17) 109.0279 calculate D2E/DX2 analytically ! ! A15 A(16,5,17) 106.6552 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 113.3972 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 112.6902 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 104.4606 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 111.4811 calculate D2E/DX2 analytically ! ! A20 A(7,6,15) 106.7863 calculate D2E/DX2 analytically ! ! A21 A(11,6,15) 107.4121 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 110.1935 calculate D2E/DX2 analytically ! ! A23 A(6,7,9) 110.9986 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 111.1168 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 107.6121 calculate D2E/DX2 analytically ! ! A26 A(8,7,10) 108.3042 calculate D2E/DX2 analytically ! ! A27 A(9,7,10) 108.5023 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 110.4357 calculate D2E/DX2 analytically ! ! A29 A(6,11,13) 110.4983 calculate D2E/DX2 analytically ! ! A30 A(6,11,14) 111.664 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 108.0544 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 107.6149 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 108.4494 calculate D2E/DX2 analytically ! ! A34 A(1,19,20) 100.4633 calculate D2E/DX2 analytically ! ! A35 A(1,19,21) 114.3623 calculate D2E/DX2 analytically ! ! A36 A(1,19,22) 112.8864 calculate D2E/DX2 analytically ! ! A37 A(20,19,21) 111.9077 calculate D2E/DX2 analytically ! ! A38 A(20,19,22) 108.8391 calculate D2E/DX2 analytically ! ! A39 A(21,19,22) 108.17 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 97.1801 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -83.0087 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -135.8568 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,4) 43.9543 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -20.76 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,4) 159.0512 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 67.0161 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,16) -172.0704 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,17) -57.6958 calculate D2E/DX2 analytically ! ! D10 D(18,1,5,6) -59.5042 calculate D2E/DX2 analytically ! ! D11 D(18,1,5,16) 61.4093 calculate D2E/DX2 analytically ! ! D12 D(18,1,5,17) 175.784 calculate D2E/DX2 analytically ! ! D13 D(19,1,5,6) -177.2593 calculate D2E/DX2 analytically ! ! D14 D(19,1,5,16) -56.3458 calculate D2E/DX2 analytically ! ! D15 D(19,1,5,17) 58.0289 calculate D2E/DX2 analytically ! ! D16 D(2,1,19,20) 19.6606 calculate D2E/DX2 analytically ! ! D17 D(2,1,19,21) 139.6696 calculate D2E/DX2 analytically ! ! D18 D(2,1,19,22) -96.0859 calculate D2E/DX2 analytically ! ! D19 D(5,1,19,20) -104.0385 calculate D2E/DX2 analytically ! ! D20 D(5,1,19,21) 15.9705 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,22) 140.215 calculate D2E/DX2 analytically ! ! D22 D(18,1,19,20) 136.2679 calculate D2E/DX2 analytically ! ! D23 D(18,1,19,21) -103.7231 calculate D2E/DX2 analytically ! ! D24 D(18,1,19,22) 20.5214 calculate D2E/DX2 analytically ! ! D25 D(1,5,6,7) -84.1336 calculate D2E/DX2 analytically ! ! D26 D(1,5,6,11) 43.7007 calculate D2E/DX2 analytically ! ! D27 D(1,5,6,15) 159.9821 calculate D2E/DX2 analytically ! ! D28 D(16,5,6,7) 155.548 calculate D2E/DX2 analytically ! ! D29 D(16,5,6,11) -76.6177 calculate D2E/DX2 analytically ! ! D30 D(16,5,6,15) 39.6637 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,7) 40.289 calculate D2E/DX2 analytically ! ! D32 D(17,5,6,11) 168.1233 calculate D2E/DX2 analytically ! ! D33 D(17,5,6,15) -75.5953 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) -173.9668 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,9) -54.8564 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,10) 65.9825 calculate D2E/DX2 analytically ! ! D37 D(11,6,7,8) 57.5741 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,9) 176.6845 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -62.4766 calculate D2E/DX2 analytically ! ! D40 D(15,6,7,8) -59.4653 calculate D2E/DX2 analytically ! ! D41 D(15,6,7,9) 59.6452 calculate D2E/DX2 analytically ! ! D42 D(15,6,7,10) -179.516 calculate D2E/DX2 analytically ! ! D43 D(5,6,11,12) 171.4901 calculate D2E/DX2 analytically ! ! D44 D(5,6,11,13) -69.0121 calculate D2E/DX2 analytically ! ! D45 D(5,6,11,14) 51.7877 calculate D2E/DX2 analytically ! ! D46 D(7,6,11,12) -59.6748 calculate D2E/DX2 analytically ! ! D47 D(7,6,11,13) 59.823 calculate D2E/DX2 analytically ! ! D48 D(7,6,11,14) -179.3772 calculate D2E/DX2 analytically ! ! D49 D(15,6,11,12) 56.9843 calculate D2E/DX2 analytically ! ! D50 D(15,6,11,13) 176.4821 calculate D2E/DX2 analytically ! ! D51 D(15,6,11,14) -62.7181 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002873 0.028698 -0.121792 2 6 0 -0.064700 0.128418 1.444233 3 8 0 0.716207 0.997635 1.937482 4 8 0 -0.858891 -0.632377 2.026937 5 6 0 0.900785 -1.085506 -0.694809 6 6 0 0.478840 -2.559992 -0.464409 7 6 0 0.930460 -3.118863 0.894164 8 1 0 0.700758 -4.189635 0.958425 9 1 0 2.013397 -3.003141 1.026522 10 1 0 0.424028 -2.609188 1.717555 11 6 0 -1.022209 -2.789982 -0.696413 12 1 0 -1.253440 -3.861367 -0.672832 13 1 0 -1.610789 -2.298471 0.085341 14 1 0 -1.345753 -2.401754 -1.670606 15 1 0 1.021315 -3.124580 -1.236174 16 1 0 0.944698 -0.919896 -1.780483 17 1 0 1.920749 -0.940886 -0.312679 18 1 0 -1.004115 -0.033217 -0.534850 19 7 0 0.596534 1.360947 -0.541544 20 1 0 1.043966 1.667459 0.368469 21 1 0 1.279602 1.298193 -1.300644 22 1 0 -0.113830 2.046708 -0.807659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570651 0.000000 3 O 2.385014 1.268325 0.000000 4 O 2.407633 1.244626 2.268453 0.000000 5 C 1.541442 2.642209 3.361919 3.272566 0.000000 6 C 2.654288 3.341541 4.299085 3.422284 1.550880 7 C 3.435073 3.440603 4.252055 3.266124 2.580748 8 H 4.410017 4.412200 5.278878 4.028437 3.522614 9 H 3.814824 3.781485 4.303342 3.856345 2.806815 10 H 3.243303 2.794288 3.625315 2.376843 2.892820 11 C 3.053840 3.743827 4.930064 3.478299 2.569659 12 H 4.124873 4.670487 5.856889 4.227386 3.513769 13 H 2.839459 3.182258 4.439555 2.666649 2.896191 14 H 3.181936 4.212491 5.368968 4.127899 2.780579 15 H 3.496031 4.352701 5.211318 4.515988 2.113156 16 H 2.130286 3.537886 4.189557 4.222801 1.099110 17 H 2.157493 2.858697 3.204996 3.646283 1.098756 18 H 1.090173 2.196679 3.183487 2.634926 2.182096 19 N 1.517732 2.428924 2.508364 3.562120 2.470059 20 H 2.002440 2.180609 1.737208 3.414766 2.954636 21 H 2.152055 3.272594 3.300486 4.401483 2.488485 22 H 2.134572 2.958592 3.053738 3.970837 3.294380 6 7 8 9 10 6 C 0.000000 7 C 1.536886 0.000000 8 H 2.174728 1.097016 0.000000 9 H 2.184977 1.097116 1.770714 0.000000 10 H 2.183208 1.092802 1.775013 1.777307 0.000000 11 C 1.536187 2.539885 2.768778 3.496977 2.819846 12 H 2.176651 2.788585 2.566641 3.781082 3.177389 13 H 2.176503 2.790194 3.111595 3.810132 2.627004 14 H 2.192963 3.503346 3.781075 4.349719 3.828157 15 H 1.099391 2.132282 2.460358 2.473614 3.057270 16 H 2.153831 3.462571 4.272273 3.655312 3.919321 17 H 2.173391 2.679688 3.695735 2.460678 3.024112 18 H 2.930649 3.912272 4.734160 4.512617 3.707904 19 N 3.923463 4.716086 5.750629 4.848876 4.571134 20 H 4.345618 4.816443 5.896727 4.815323 4.527038 21 H 4.028163 4.944640 5.962777 4.945263 5.010904 22 H 4.657334 5.538038 6.532578 5.778433 5.323849 11 12 13 14 15 11 C 0.000000 12 H 1.096308 0.000000 13 H 1.095056 1.773462 0.000000 14 H 1.097475 1.770465 1.778837 0.000000 15 H 2.139928 2.456567 3.058894 2.512811 0.000000 16 H 2.922525 3.835486 3.451418 2.730228 2.272174 17 H 3.496771 4.328325 3.804368 3.827288 2.535813 18 H 2.761554 3.838741 2.425710 2.648891 3.761748 19 N 4.458085 5.541859 4.319329 4.382371 4.558827 20 H 5.027110 6.077031 4.780846 5.140727 5.053616 21 H 4.730391 5.781998 4.817811 4.551809 4.430777 22 H 4.922509 6.018492 4.681765 4.695863 5.311723 16 17 18 19 20 16 H 0.000000 17 H 1.762828 0.000000 18 H 2.477029 3.070513 0.000000 19 N 2.618860 2.665400 2.122691 0.000000 20 H 3.364855 2.834814 2.811214 1.059372 0.000000 21 H 2.293975 2.529944 2.752173 1.023109 1.725636 22 H 3.296605 3.648319 2.278842 1.022595 1.693398 21 22 21 H 0.000000 22 H 1.656792 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736861 0.627213 0.366239 2 6 0 1.199546 -0.865707 0.211136 3 8 0 2.217166 -1.013302 -0.531368 4 8 0 0.540969 -1.729334 0.819015 5 6 0 -0.410544 1.083603 -0.556373 6 6 0 -1.815864 0.463536 -0.342315 7 6 0 -2.001155 -0.887600 -1.050919 8 1 0 -3.040349 -1.225860 -0.955522 9 1 0 -1.776153 -0.804198 -2.121471 10 1 0 -1.350463 -1.651562 -0.618281 11 6 0 -2.206646 0.379112 1.140936 12 1 0 -3.256191 0.079511 1.243811 13 1 0 -1.589602 -0.362922 1.658420 14 1 0 -2.085886 1.345247 1.647349 15 1 0 -2.504794 1.171911 -0.824228 16 1 0 -0.504162 2.170131 -0.419499 17 1 0 -0.103092 0.922864 -1.598919 18 1 0 0.503161 0.838192 1.409958 19 7 0 1.972462 1.426848 -0.004417 20 1 0 2.518730 0.697480 -0.544679 21 1 0 1.783187 2.258302 -0.569758 22 1 0 2.520112 1.713116 0.810341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2207411 1.1609620 0.9698803 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.8107152077 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 (using non-symmetric T matrix). 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.80D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/385236/Gau-17681.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= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 1356 91. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-11 for 1382 1358. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -441.683066857 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 161 NOA= 36 NOB= 36 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.52D-15 1.45D-09 XBig12= 5.29D+01 2.17D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.52D-15 1.45D-09 XBig12= 1.04D+01 9.21D-01. 66 vectors produced by pass 2 Test12= 6.52D-15 1.45D-09 XBig12= 8.00D-02 3.34D-02. 66 vectors produced by pass 3 Test12= 6.52D-15 1.45D-09 XBig12= 2.39D-04 2.52D-03. 66 vectors produced by pass 4 Test12= 6.52D-15 1.45D-09 XBig12= 2.43D-07 9.09D-05. 30 vectors produced by pass 5 Test12= 6.52D-15 1.45D-09 XBig12= 2.02D-10 1.71D-06. 3 vectors produced by pass 6 Test12= 6.52D-15 1.45D-09 XBig12= 1.46D-13 5.39D-08. 1 vectors produced by pass 7 Test12= 6.52D-15 1.45D-09 XBig12= 1.25D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 94.41 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09669 -19.08636 -14.43454 -10.27413 -10.24077 Alpha occ. eigenvalues -- -10.19651 -10.19088 -10.16728 -10.16295 -1.02994 Alpha occ. eigenvalues -- -0.98069 -0.93626 -0.80831 -0.73959 -0.67601 Alpha occ. eigenvalues -- -0.65803 -0.58131 -0.57372 -0.53592 -0.51273 Alpha occ. eigenvalues -- -0.48259 -0.45410 -0.43124 -0.42580 -0.40861 Alpha occ. eigenvalues -- -0.40258 -0.39047 -0.37394 -0.37017 -0.35726 Alpha occ. eigenvalues -- -0.32728 -0.32431 -0.31351 -0.24982 -0.24710 Alpha occ. eigenvalues -- -0.22952 Alpha virt. eigenvalues -- 0.04659 0.05487 0.08533 0.10272 0.12883 Alpha virt. eigenvalues -- 0.14869 0.14910 0.15191 0.15338 0.16916 Alpha virt. eigenvalues -- 0.17928 0.19362 0.19922 0.20599 0.21336 Alpha virt. eigenvalues -- 0.22629 0.23678 0.26746 0.27567 0.30414 Alpha virt. eigenvalues -- 0.35314 0.43229 0.49403 0.51144 0.51456 Alpha virt. eigenvalues -- 0.53047 0.54571 0.57579 0.59842 0.63010 Alpha virt. eigenvalues -- 0.63171 0.65333 0.67509 0.69895 0.70845 Alpha virt. eigenvalues -- 0.72061 0.72508 0.74095 0.78151 0.78443 Alpha virt. eigenvalues -- 0.81315 0.82226 0.83035 0.84425 0.87474 Alpha virt. eigenvalues -- 0.87659 0.88814 0.90688 0.91179 0.91667 Alpha virt. eigenvalues -- 0.93881 0.93991 0.94985 0.96037 0.97399 Alpha virt. eigenvalues -- 0.98856 0.99382 1.01875 1.04874 1.10039 Alpha virt. eigenvalues -- 1.12889 1.16415 1.17118 1.24946 1.27989 Alpha virt. eigenvalues -- 1.34959 1.42940 1.45142 1.46436 1.49183 Alpha virt. eigenvalues -- 1.51097 1.56076 1.60364 1.66115 1.71026 Alpha virt. eigenvalues -- 1.74460 1.76963 1.77976 1.78910 1.80954 Alpha virt. eigenvalues -- 1.84262 1.85165 1.86165 1.87776 1.89788 Alpha virt. eigenvalues -- 1.95433 1.96678 1.98423 2.02064 2.04483 Alpha virt. eigenvalues -- 2.09188 2.10211 2.11693 2.12920 2.13913 Alpha virt. eigenvalues -- 2.17699 2.24845 2.26229 2.27558 2.31047 Alpha virt. eigenvalues -- 2.33928 2.34968 2.42233 2.45501 2.48650 Alpha virt. eigenvalues -- 2.51247 2.55803 2.62222 2.68669 2.72068 Alpha virt. eigenvalues -- 2.75763 2.76449 2.84980 2.94363 2.99474 Alpha virt. eigenvalues -- 3.14892 3.78484 3.95822 4.13010 4.22380 Alpha virt. eigenvalues -- 4.28107 4.36145 4.41847 4.61783 4.63995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.432888 0.247451 -0.130792 -0.110854 0.347390 -0.034340 2 C 0.247451 4.315580 0.442029 0.496361 -0.024933 -0.000353 3 O -0.130792 0.442029 8.341887 -0.074876 -0.000910 0.000023 4 O -0.110854 0.496361 -0.074876 8.260044 -0.000318 0.003807 5 C 0.347390 -0.024933 -0.000910 -0.000318 5.083804 0.376741 6 C -0.034340 -0.000353 0.000023 0.003807 0.376741 4.807038 7 C -0.003846 0.002169 0.000122 -0.011085 -0.044637 0.384782 8 H 0.000002 -0.000051 0.000000 0.000190 0.005055 -0.031556 9 H -0.000191 0.000097 -0.000013 0.000139 -0.005095 -0.029802 10 H 0.002031 0.001409 -0.000695 0.021461 -0.004211 -0.032954 11 C -0.006011 -0.002266 -0.000018 -0.006716 -0.049213 0.380188 12 H 0.000192 0.000027 0.000000 0.000064 0.005121 -0.029212 13 H 0.001779 0.000618 0.000085 0.016790 -0.008097 -0.030697 14 H -0.001259 0.000201 0.000000 0.000050 -0.002951 -0.031518 15 H 0.004968 -0.000045 -0.000001 0.000015 -0.044918 0.385129 16 H -0.037950 0.002982 -0.000117 -0.000111 0.365133 -0.026975 17 H -0.044617 -0.004617 0.002865 -0.000024 0.366441 -0.030696 18 H 0.364018 -0.024808 0.002681 0.003128 -0.032822 -0.005502 19 N 0.143643 -0.033592 -0.056372 0.001648 -0.039223 0.003524 20 H -0.050850 -0.008732 0.108427 0.002401 0.001491 -0.000156 21 H -0.017815 0.002867 0.000541 -0.000070 -0.001400 -0.000085 22 H -0.014682 0.001232 0.001309 0.000016 0.003125 -0.000087 7 8 9 10 11 12 1 C -0.003846 0.000002 -0.000191 0.002031 -0.006011 0.000192 2 C 0.002169 -0.000051 0.000097 0.001409 -0.002266 0.000027 3 O 0.000122 0.000000 -0.000013 -0.000695 -0.000018 0.000000 4 O -0.011085 0.000190 0.000139 0.021461 -0.006716 0.000064 5 C -0.044637 0.005055 -0.005095 -0.004211 -0.049213 0.005121 6 C 0.384782 -0.031556 -0.029802 -0.032954 0.380188 -0.029212 7 C 5.153652 0.365930 0.366176 0.358864 -0.052057 -0.003505 8 H 0.365930 0.584335 -0.030303 -0.026509 -0.003684 0.003929 9 H 0.366176 -0.030303 0.584643 -0.028419 0.005078 -0.000029 10 H 0.358864 -0.026509 -0.028419 0.537145 -0.004987 -0.000184 11 C -0.052057 -0.003684 0.005078 -0.004987 5.153558 0.367466 12 H -0.003505 0.003929 -0.000029 -0.000184 0.367466 0.575645 13 H -0.005503 -0.000178 0.000035 0.003982 0.355899 -0.027460 14 H 0.005058 -0.000035 -0.000182 -0.000012 0.368012 -0.029859 15 H -0.047903 -0.004212 -0.003286 0.005353 -0.046604 -0.004368 16 H 0.005125 -0.000178 0.000006 -0.000018 -0.001911 -0.000149 17 H -0.006854 0.000063 0.004858 -0.000206 0.005076 -0.000136 18 H -0.000056 0.000001 -0.000004 -0.000022 0.005308 -0.000093 19 N -0.000059 0.000001 0.000004 -0.000016 -0.000027 -0.000001 20 H 0.000014 0.000000 -0.000003 -0.000005 0.000012 0.000000 21 H 0.000012 0.000000 0.000000 0.000002 0.000023 0.000000 22 H 0.000001 0.000000 0.000000 0.000000 0.000010 0.000000 13 14 15 16 17 18 1 C 0.001779 -0.001259 0.004968 -0.037950 -0.044617 0.364018 2 C 0.000618 0.000201 -0.000045 0.002982 -0.004617 -0.024808 3 O 0.000085 0.000000 -0.000001 -0.000117 0.002865 0.002681 4 O 0.016790 0.000050 0.000015 -0.000111 -0.000024 0.003128 5 C -0.008097 -0.002951 -0.044918 0.365133 0.366441 -0.032822 6 C -0.030697 -0.031518 0.385129 -0.026975 -0.030696 -0.005502 7 C -0.005503 0.005058 -0.047903 0.005125 -0.006854 -0.000056 8 H -0.000178 -0.000035 -0.004212 -0.000178 0.000063 0.000001 9 H 0.000035 -0.000182 -0.003286 0.000006 0.004858 -0.000004 10 H 0.003982 -0.000012 0.005353 -0.000018 -0.000206 -0.000022 11 C 0.355899 0.368012 -0.046604 -0.001911 0.005076 0.005308 12 H -0.027460 -0.029859 -0.004368 -0.000149 -0.000136 -0.000093 13 H 0.557451 -0.030153 0.005559 -0.000355 -0.000076 0.001323 14 H -0.030153 0.580844 -0.003091 0.002741 -0.000054 0.001143 15 H 0.005559 -0.003091 0.629684 -0.008596 -0.000659 0.000077 16 H -0.000355 0.002741 -0.008596 0.585235 -0.037135 -0.005229 17 H -0.000076 -0.000054 -0.000659 -0.037135 0.583881 0.005419 18 H 0.001323 0.001143 0.000077 -0.005229 0.005419 0.530358 19 N 0.000108 -0.000017 -0.000092 -0.006761 -0.003239 -0.039626 20 H -0.000019 -0.000001 0.000002 -0.000363 0.001959 0.004785 21 H -0.000013 0.000003 -0.000034 0.006303 0.000919 0.001079 22 H -0.000001 0.000000 0.000003 -0.000058 0.000080 -0.003438 19 20 21 22 1 C 0.143643 -0.050850 -0.017815 -0.014682 2 C -0.033592 -0.008732 0.002867 0.001232 3 O -0.056372 0.108427 0.000541 0.001309 4 O 0.001648 0.002401 -0.000070 0.000016 5 C -0.039223 0.001491 -0.001400 0.003125 6 C 0.003524 -0.000156 -0.000085 -0.000087 7 C -0.000059 0.000014 0.000012 0.000001 8 H 0.000001 0.000000 0.000000 0.000000 9 H 0.000004 -0.000003 0.000000 0.000000 10 H -0.000016 -0.000005 0.000002 0.000000 11 C -0.000027 0.000012 0.000023 0.000010 12 H -0.000001 0.000000 0.000000 0.000000 13 H 0.000108 -0.000019 -0.000013 -0.000001 14 H -0.000017 -0.000001 0.000003 0.000000 15 H -0.000092 0.000002 -0.000034 0.000003 16 H -0.006761 -0.000363 0.006303 -0.000058 17 H -0.003239 0.001959 0.000919 0.000080 18 H -0.039626 0.004785 0.001079 -0.003438 19 N 6.987555 0.193214 0.289851 0.299698 20 H 0.193214 0.349242 -0.005782 -0.005273 21 H 0.289851 -0.005782 0.324081 -0.014171 22 H 0.299698 -0.005273 -0.014171 0.310384 Mulliken charges: 1 1 C -0.091154 2 C 0.586373 3 O -0.636173 4 O -0.602059 5 C -0.295572 6 C -0.057299 7 C -0.466400 8 H 0.137202 9 H 0.136291 10 H 0.167988 11 C -0.467136 12 H 0.142552 13 H 0.158923 14 H 0.141081 15 H 0.133019 16 H 0.158380 17 H 0.156752 18 H 0.192277 19 N -0.740221 20 H 0.409638 21 H 0.413688 22 H 0.421851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101123 2 C 0.586373 3 O -0.636173 4 O -0.602059 5 C 0.019559 6 C 0.075720 7 C -0.024919 11 C -0.024580 19 N 0.504956 APT charges: 1 1 C 0.246195 2 C 1.339927 3 O -1.106353 4 O -1.075592 5 C 0.116163 6 C 0.236522 7 C 0.054245 8 H -0.048179 9 H -0.050635 10 H 0.040556 11 C 0.061101 12 H -0.041741 13 H 0.017060 14 H -0.047146 15 H -0.101279 16 H -0.076070 17 H -0.048419 18 H -0.010075 19 N -0.497358 20 H 0.467159 21 H 0.261594 22 H 0.262326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.236120 2 C 1.339927 3 O -1.106353 4 O -1.075592 5 C -0.008325 6 C 0.135243 7 C -0.004013 11 C -0.010727 19 N 0.493721 Electronic spatial extent (au): = 1351.6205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3676 Y= 11.5479 Z= -0.2865 Tot= 11.6321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3116 YY= -55.8947 ZZ= -55.8946 XY= 17.3537 XZ= 3.5682 YZ= 1.9451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0553 YY= -1.5277 ZZ= -1.5276 XY= 17.3537 XZ= 3.5682 YZ= 1.9451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.1314 YYY= 40.9482 ZZZ= 0.0878 XYY= 15.6096 XXY= 38.3693 XXZ= 10.3337 XZZ= 9.4149 YZZ= 8.8346 YYZ= -4.9952 XYZ= -0.1562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.2054 YYYY= -430.7804 ZZZZ= -262.8064 XXXY= 95.6137 XXXZ= 24.3682 YYYX= 59.1577 YYYZ= 3.0446 ZZZX= 3.6984 ZZZY= 0.7032 XXYY= -218.6080 XXZZ= -210.0682 YYZZ= -119.7323 XXYZ= -5.0625 YYXZ= 0.4708 ZZXY= 12.4319 N-N= 4.928107152077D+02 E-N=-2.015623417284D+03 KE= 4.375156683896D+02 Exact polarizability: 102.426 5.653 94.791 -6.967 -1.754 86.013 Approx polarizability: 111.130 5.953 106.378 -12.188 -4.934 99.270 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 --- -25.0952 -11.2351 0.0005 0.0010 0.0015 2.8333 Low frequencies --- 49.9457 69.5831 134.9815 Diagonal vibrational polarizability: 73.9018497 41.6921182 92.6843221 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 -- 49.7153 68.8917 134.9283 Red. masses -- 5.1869 3.3044 2.4798 Frc consts -- 0.0076 0.0092 0.0266 IR Inten -- 2.9562 15.5092 1.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.06 -0.01 0.04 0.00 0.01 2 6 0.05 -0.01 -0.01 -0.05 0.03 0.06 0.00 -0.02 -0.03 3 8 0.27 0.01 0.30 -0.07 -0.07 0.05 0.05 -0.03 0.03 4 8 -0.12 -0.03 -0.22 -0.08 0.09 0.12 -0.05 -0.01 -0.09 5 6 -0.04 -0.04 -0.05 -0.02 0.08 0.06 -0.04 0.09 0.15 6 6 -0.05 0.02 0.05 0.02 -0.01 0.03 -0.01 0.00 0.03 7 6 -0.17 0.06 0.01 0.06 0.08 -0.16 0.15 -0.05 0.07 8 1 -0.16 0.07 0.12 0.08 0.01 -0.17 0.14 -0.05 -0.12 9 1 -0.30 0.11 -0.02 0.02 0.25 -0.15 0.36 -0.10 0.11 10 1 -0.12 0.03 -0.12 0.11 0.05 -0.29 0.08 -0.01 0.23 11 6 0.07 -0.03 0.08 0.08 -0.24 0.04 -0.18 0.05 -0.01 12 1 0.07 0.01 0.15 0.10 -0.33 0.03 -0.16 -0.03 -0.12 13 1 0.09 -0.08 -0.01 0.16 -0.25 -0.09 -0.18 0.13 0.11 14 1 0.16 -0.06 0.11 0.02 -0.29 0.15 -0.31 0.09 -0.06 15 1 -0.06 0.06 0.14 -0.04 0.02 0.16 0.01 -0.06 -0.09 16 1 0.00 -0.03 -0.10 -0.06 0.06 0.14 -0.09 0.06 0.36 17 1 -0.09 -0.09 -0.06 -0.04 0.17 0.04 -0.07 0.31 0.11 18 1 0.00 0.00 -0.08 0.12 0.13 0.00 0.15 -0.03 0.04 19 7 -0.02 0.02 -0.08 0.04 -0.02 -0.15 0.02 -0.03 -0.11 20 1 0.15 -0.09 0.21 -0.01 -0.11 -0.09 0.03 -0.11 -0.01 21 1 -0.01 -0.17 -0.35 0.04 -0.09 -0.25 0.00 -0.13 -0.25 22 1 -0.20 0.33 -0.06 0.08 0.07 -0.22 0.02 0.13 -0.16 4 5 6 A A A Frequencies -- 161.6408 237.9240 261.8911 Red. masses -- 5.4300 1.7485 1.5034 Frc consts -- 0.0836 0.0583 0.0608 IR Inten -- 25.6933 1.5914 4.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.01 -0.08 -0.03 -0.05 -0.07 -0.02 -0.05 2 6 0.13 -0.07 0.04 -0.03 -0.04 -0.01 -0.02 -0.03 -0.01 3 8 0.12 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.01 0.03 4 8 0.30 -0.10 0.18 0.03 -0.07 0.02 0.04 -0.05 0.03 5 6 -0.05 -0.01 0.07 -0.06 0.08 -0.03 -0.04 0.06 -0.04 6 6 -0.11 0.10 0.00 -0.02 0.04 -0.01 -0.01 0.04 -0.02 7 6 -0.16 0.18 -0.13 0.14 0.02 0.00 0.03 0.02 0.00 8 1 -0.16 0.18 -0.12 0.28 -0.33 0.36 -0.08 0.23 -0.42 9 1 -0.19 0.28 -0.12 -0.27 0.14 -0.07 0.51 -0.11 0.09 10 1 -0.16 0.12 -0.22 0.53 0.20 -0.26 -0.29 -0.06 0.34 11 6 -0.20 0.02 -0.04 0.06 0.06 0.01 0.11 0.01 0.01 12 1 -0.22 0.08 -0.12 0.06 0.09 0.08 0.18 -0.19 0.12 13 1 -0.28 -0.05 -0.04 0.07 0.05 -0.01 0.29 0.13 -0.03 14 1 -0.16 -0.03 0.04 0.12 0.06 -0.01 -0.03 0.04 -0.02 15 1 -0.02 0.20 0.02 -0.09 -0.02 0.00 -0.06 0.01 0.02 16 1 0.03 -0.01 0.16 -0.04 0.07 0.07 -0.03 0.05 0.05 17 1 -0.08 0.06 0.05 -0.08 0.15 -0.05 -0.06 0.14 -0.05 18 1 0.07 -0.09 0.01 -0.10 -0.06 -0.05 -0.09 -0.05 -0.05 19 7 -0.06 -0.04 -0.11 -0.07 -0.03 0.01 -0.06 -0.02 0.01 20 1 -0.04 -0.05 -0.09 -0.04 -0.02 0.03 -0.03 -0.01 0.03 21 1 -0.13 -0.09 -0.16 -0.05 -0.03 0.01 -0.05 -0.02 0.00 22 1 -0.03 0.05 -0.16 -0.11 -0.03 0.03 -0.11 -0.01 0.04 7 8 9 A A A Frequencies -- 293.2934 300.1910 319.2759 Red. masses -- 1.2393 1.1159 2.2456 Frc consts -- 0.0628 0.0592 0.1349 IR Inten -- 2.5934 0.5451 1.8038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.06 -0.01 0.00 -0.04 0.00 0.00 -0.13 2 6 -0.02 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 3 8 -0.05 0.04 -0.03 0.03 -0.02 0.03 0.02 -0.08 -0.05 4 8 0.01 -0.04 0.00 -0.01 0.02 0.00 0.03 0.09 0.06 5 6 0.02 -0.02 0.02 -0.02 0.03 -0.01 -0.04 0.09 -0.06 6 6 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.03 0.02 -0.01 7 6 0.02 0.00 -0.01 0.02 -0.01 0.03 -0.04 -0.02 0.07 8 1 0.00 0.04 -0.09 0.00 0.03 -0.06 -0.03 -0.02 0.14 9 1 0.11 -0.02 0.00 0.13 -0.07 0.05 -0.09 -0.11 0.05 10 1 -0.03 -0.02 0.04 -0.05 0.00 0.13 -0.02 0.02 0.11 11 6 0.04 0.02 -0.01 -0.01 -0.03 0.00 -0.05 -0.08 -0.01 12 1 -0.06 0.37 0.02 -0.13 0.41 -0.02 -0.07 -0.05 -0.07 13 1 -0.18 -0.22 -0.09 -0.30 -0.36 -0.13 -0.10 -0.16 -0.08 14 1 0.39 -0.06 0.06 0.42 -0.16 0.14 -0.03 -0.14 0.10 15 1 0.04 0.01 -0.02 -0.01 0.00 0.00 -0.06 0.00 0.01 16 1 0.02 -0.02 0.00 -0.04 0.02 0.05 -0.06 0.07 0.07 17 1 0.07 -0.04 0.04 -0.05 0.10 -0.02 -0.12 0.20 -0.10 18 1 0.00 0.02 0.05 -0.02 -0.02 -0.04 -0.06 -0.10 -0.12 19 7 -0.04 0.02 -0.01 -0.01 0.00 -0.01 0.10 -0.01 0.12 20 1 0.09 -0.13 0.28 -0.10 0.10 -0.23 0.33 -0.07 0.45 21 1 -0.07 -0.25 -0.38 0.00 0.18 0.25 0.26 -0.18 -0.18 22 1 -0.20 0.44 -0.05 0.13 -0.30 0.00 -0.25 0.27 0.26 10 11 12 A A A Frequencies -- 348.8068 357.5890 394.2630 Red. masses -- 3.1869 1.9970 2.2825 Frc consts -- 0.2284 0.1505 0.2090 IR Inten -- 69.6889 1.4723 15.4460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.02 0.01 0.01 0.04 0.02 -0.01 0.05 2 6 -0.07 0.06 0.06 0.00 0.01 0.00 0.01 -0.04 0.03 3 8 -0.04 0.21 0.04 0.01 0.02 0.01 -0.02 -0.05 0.01 4 8 0.07 -0.09 -0.04 0.01 0.00 0.01 -0.02 -0.06 -0.01 5 6 -0.01 0.06 -0.07 -0.03 0.10 0.11 0.08 0.05 0.01 6 6 -0.02 0.05 -0.02 0.01 -0.08 -0.09 0.05 0.12 -0.08 7 6 -0.02 0.00 0.08 -0.13 -0.10 -0.04 -0.03 0.03 0.15 8 1 -0.01 0.00 0.16 -0.15 0.00 0.14 -0.02 0.07 0.40 9 1 -0.05 -0.13 0.07 -0.31 -0.16 -0.08 -0.19 -0.24 0.10 10 1 0.00 0.05 0.15 -0.15 -0.16 -0.12 0.01 0.13 0.26 11 6 -0.03 -0.08 -0.04 0.10 0.05 -0.07 0.02 -0.10 -0.13 12 1 -0.02 -0.14 -0.10 0.11 0.08 0.08 0.06 -0.29 -0.23 13 1 -0.02 -0.12 -0.11 0.15 0.10 -0.06 0.10 -0.14 -0.28 14 1 -0.08 -0.14 0.09 0.19 0.10 -0.20 -0.13 -0.20 0.09 15 1 -0.05 0.03 -0.02 0.01 -0.09 -0.10 0.07 0.13 -0.09 16 1 0.02 0.07 -0.18 -0.20 0.04 0.47 0.12 0.05 0.04 17 1 0.01 -0.06 -0.04 0.03 0.48 0.07 0.14 0.06 0.03 18 1 -0.07 0.20 -0.01 0.08 -0.03 0.06 0.04 0.00 0.05 19 7 0.11 -0.20 -0.03 0.03 -0.02 0.00 -0.07 0.09 -0.04 20 1 -0.11 -0.52 0.04 -0.02 -0.06 -0.02 -0.04 0.20 -0.11 21 1 0.33 -0.20 -0.09 0.04 -0.01 0.02 -0.23 0.08 0.00 22 1 0.19 -0.30 -0.05 0.07 -0.06 -0.02 -0.01 0.14 -0.10 13 14 15 A A A Frequencies -- 508.5658 543.1033 674.0038 Red. masses -- 4.6646 2.6910 4.5593 Frc consts -- 0.7108 0.4677 1.2203 IR Inten -- 53.9406 15.4871 8.8743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.16 0.08 -0.05 -0.05 -0.09 0.11 -0.25 -0.19 2 6 0.07 0.09 -0.08 -0.07 0.00 -0.06 -0.08 -0.07 0.01 3 8 0.11 0.06 -0.07 0.01 0.07 0.02 -0.05 0.27 0.03 4 8 -0.06 0.28 0.02 0.00 0.03 0.04 -0.12 -0.05 0.11 5 6 0.01 -0.13 0.09 0.11 0.05 -0.04 0.02 -0.15 0.03 6 6 -0.06 0.08 -0.06 0.27 -0.07 0.08 -0.06 0.02 -0.01 7 6 0.03 0.04 0.04 -0.01 0.01 0.01 0.01 0.04 0.02 8 1 0.07 -0.07 0.07 -0.09 0.31 0.13 0.05 -0.10 -0.02 9 1 0.06 -0.06 0.04 -0.17 0.08 -0.02 0.07 0.01 0.03 10 1 0.11 0.18 0.15 -0.17 -0.24 -0.18 0.09 0.15 0.09 11 6 0.05 -0.01 -0.07 -0.03 -0.01 0.03 0.00 0.00 -0.02 12 1 0.09 -0.09 0.05 -0.08 0.03 -0.34 0.02 -0.04 0.08 13 1 0.17 -0.02 -0.23 -0.25 0.00 0.31 0.08 0.01 -0.10 14 1 0.07 -0.05 0.01 -0.21 0.02 0.01 0.03 -0.01 0.00 15 1 0.01 0.13 -0.08 0.23 -0.09 0.10 0.05 0.11 -0.03 16 1 0.14 -0.12 0.10 0.06 0.03 0.13 0.07 -0.19 0.43 17 1 0.09 -0.14 0.12 0.06 0.21 -0.08 -0.15 0.21 -0.07 18 1 0.01 -0.34 0.13 -0.14 -0.12 -0.10 0.13 -0.23 -0.19 19 7 -0.15 -0.22 0.01 -0.12 -0.05 -0.01 0.14 0.08 -0.04 20 1 -0.17 -0.31 0.03 -0.08 -0.05 0.00 0.29 0.28 -0.06 21 1 -0.18 -0.28 -0.05 -0.15 -0.06 -0.01 -0.02 0.14 0.09 22 1 -0.10 -0.15 -0.05 -0.15 -0.04 0.00 -0.06 0.08 0.10 16 17 18 A A A Frequencies -- 749.7745 790.9947 834.1801 Red. masses -- 4.1744 3.4130 4.1400 Frc consts -- 1.3826 1.2581 1.6973 IR Inten -- 9.5355 17.4699 64.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.05 0.05 -0.04 0.07 0.06 -0.06 -0.08 2 6 0.29 0.00 0.36 0.01 -0.11 -0.04 -0.08 0.25 0.03 3 8 -0.03 0.01 -0.12 0.07 0.07 -0.04 -0.16 -0.09 0.13 4 8 -0.10 0.00 -0.07 -0.08 0.00 0.07 0.17 0.03 -0.13 5 6 -0.02 0.01 -0.14 0.14 0.19 -0.09 0.15 -0.07 -0.02 6 6 0.01 0.00 0.00 -0.07 0.09 -0.06 -0.04 0.06 -0.05 7 6 0.00 0.02 0.01 -0.04 -0.17 -0.11 -0.03 -0.07 -0.07 8 1 0.00 0.00 -0.02 -0.01 -0.26 -0.09 0.03 -0.26 -0.06 9 1 0.03 0.02 0.02 -0.02 -0.32 -0.12 0.05 -0.22 -0.06 10 1 0.01 0.03 0.02 0.00 -0.07 0.00 0.09 0.13 0.10 11 6 -0.01 0.00 0.04 -0.07 0.01 0.19 -0.05 0.02 0.13 12 1 -0.02 0.01 -0.06 -0.05 -0.05 0.27 -0.02 -0.07 0.19 13 1 -0.07 -0.01 0.10 0.00 -0.02 0.06 0.03 -0.02 -0.02 14 1 -0.06 0.00 0.05 -0.05 -0.05 0.30 -0.05 -0.05 0.25 15 1 -0.05 -0.01 0.06 -0.13 0.04 -0.03 0.11 0.20 -0.06 16 1 -0.05 -0.05 0.39 0.28 0.23 -0.24 0.19 -0.12 0.40 17 1 -0.15 0.49 -0.25 0.28 0.01 -0.02 0.15 0.31 -0.07 18 1 -0.28 0.28 -0.18 0.05 -0.12 0.08 -0.06 -0.04 -0.11 19 7 -0.06 -0.06 0.02 -0.02 -0.01 0.00 -0.04 -0.03 0.00 20 1 -0.02 -0.04 0.02 -0.06 0.02 -0.06 0.08 0.09 -0.02 21 1 -0.04 -0.06 0.00 -0.21 -0.08 -0.03 -0.16 -0.01 0.07 22 1 -0.10 -0.04 0.04 0.11 0.11 -0.13 -0.14 0.00 0.06 19 20 21 A A A Frequencies -- 927.4264 941.9131 948.2324 Red. masses -- 1.6222 1.9722 1.7222 Frc consts -- 0.8221 1.0309 0.9123 IR Inten -- 12.9378 40.6583 25.2938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.11 -0.07 0.15 -0.03 0.14 0.08 -0.06 2 6 -0.03 0.01 -0.05 -0.01 -0.08 -0.04 -0.01 -0.01 0.00 3 8 0.01 -0.01 0.01 0.06 0.00 -0.04 -0.01 0.01 0.01 4 8 0.01 0.02 0.00 -0.03 -0.02 0.04 0.00 -0.02 0.01 5 6 0.01 -0.02 -0.11 0.06 -0.13 0.06 0.04 0.05 0.03 6 6 -0.02 -0.05 -0.03 0.03 0.02 -0.05 -0.04 -0.04 0.01 7 6 -0.02 0.07 0.01 -0.02 0.01 -0.05 -0.03 0.05 -0.02 8 1 0.04 -0.11 0.02 0.04 -0.15 0.05 0.04 -0.11 0.07 9 1 0.09 -0.08 0.02 0.04 -0.26 -0.05 0.05 -0.22 -0.02 10 1 0.08 0.27 0.19 0.08 0.22 0.18 0.06 0.26 0.23 11 6 0.03 -0.05 0.02 -0.01 0.00 0.07 0.00 -0.08 -0.04 12 1 -0.04 0.13 -0.13 -0.01 -0.02 0.08 -0.06 0.17 0.09 13 1 -0.15 0.05 0.37 0.00 0.00 0.05 -0.05 0.12 0.30 14 1 -0.05 0.10 -0.26 -0.03 -0.01 0.11 0.10 0.15 -0.50 15 1 -0.13 0.06 0.27 0.23 0.23 -0.02 -0.07 0.11 0.29 16 1 -0.12 -0.07 0.19 -0.11 -0.17 0.27 0.04 0.07 -0.15 17 1 0.13 0.27 -0.12 0.12 0.17 0.03 -0.01 -0.10 0.04 18 1 -0.16 -0.09 0.09 -0.15 0.28 -0.08 0.21 0.07 -0.05 19 7 0.06 0.04 0.01 -0.04 0.04 -0.02 -0.08 -0.07 0.02 20 1 -0.13 -0.06 -0.07 -0.13 -0.19 0.14 0.09 0.07 0.01 21 1 -0.10 -0.07 -0.09 0.43 0.11 -0.08 -0.13 -0.02 0.10 22 1 0.35 0.15 -0.21 -0.11 -0.21 0.11 -0.25 -0.05 0.12 22 23 24 A A A Frequencies -- 964.6503 981.5332 1023.6481 Red. masses -- 1.9035 1.5514 2.1646 Frc consts -- 1.0436 0.8806 1.3364 IR Inten -- 6.2087 0.2077 9.6509 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.10 0.01 0.01 0.00 0.01 -0.16 -0.06 -0.03 2 6 -0.05 -0.03 -0.06 -0.01 0.00 -0.01 0.04 0.01 0.04 3 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 5 6 0.08 -0.03 -0.08 0.02 -0.01 -0.03 0.17 0.08 0.05 6 6 -0.06 -0.06 0.03 -0.01 -0.07 -0.09 -0.07 -0.04 0.06 7 6 -0.04 0.01 0.10 0.08 0.10 0.03 -0.04 -0.01 0.07 8 1 0.00 -0.22 -0.28 -0.02 0.47 0.25 -0.01 -0.18 -0.19 9 1 0.13 0.55 0.18 -0.15 -0.03 -0.03 0.09 0.33 0.12 10 1 0.10 -0.03 -0.19 -0.13 -0.09 0.00 0.06 -0.03 -0.11 11 6 -0.02 0.03 -0.05 -0.10 -0.04 0.06 -0.03 -0.05 -0.08 12 1 0.03 -0.09 0.03 -0.06 -0.01 0.61 -0.03 0.05 0.26 13 1 0.08 -0.04 -0.26 0.16 0.09 -0.06 0.09 0.09 -0.02 14 1 0.02 -0.06 0.12 0.21 0.02 -0.14 0.17 0.07 -0.35 15 1 0.01 -0.10 -0.14 0.03 -0.18 -0.30 -0.04 -0.03 0.05 16 1 -0.16 -0.07 0.18 -0.04 -0.02 0.02 0.34 0.09 0.00 17 1 0.08 0.29 -0.13 0.05 0.06 -0.03 0.27 -0.05 0.10 18 1 -0.01 0.13 -0.02 -0.03 0.01 0.00 -0.18 -0.06 -0.04 19 7 -0.06 -0.03 0.04 0.00 0.00 0.01 0.01 0.05 -0.05 20 1 -0.11 -0.06 -0.02 -0.02 -0.01 -0.01 -0.02 -0.06 0.07 21 1 -0.18 -0.09 0.00 -0.05 -0.02 0.00 0.35 0.12 -0.08 22 1 0.08 0.05 -0.07 0.04 0.03 -0.03 -0.08 -0.13 0.07 25 26 27 A A A Frequencies -- 1077.4635 1120.4863 1140.3362 Red. masses -- 1.3608 1.4075 1.5336 Frc consts -- 0.9308 1.0411 1.1749 IR Inten -- 27.8960 55.4376 26.3944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.06 -0.10 0.01 0.03 0.01 0.01 0.06 2 6 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.04 -0.01 -0.04 3 8 0.00 0.01 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 5 6 -0.01 0.01 -0.02 0.01 0.01 0.01 0.04 -0.06 -0.02 6 6 -0.02 -0.04 -0.10 0.06 -0.01 0.04 -0.10 0.09 0.06 7 6 0.00 0.04 0.04 -0.04 0.00 -0.01 0.09 -0.06 -0.01 8 1 -0.01 0.03 -0.05 0.02 -0.16 -0.03 -0.03 0.31 0.10 9 1 0.02 0.17 0.06 0.07 -0.04 0.00 -0.17 -0.07 -0.07 10 1 0.02 0.02 -0.03 0.06 0.12 0.06 -0.16 -0.32 -0.12 11 6 0.03 0.01 0.06 -0.04 0.00 -0.02 0.02 -0.02 -0.04 12 1 0.00 0.01 -0.20 0.00 -0.04 0.18 -0.01 0.09 -0.10 13 1 -0.12 -0.06 0.15 0.10 0.03 -0.13 -0.03 0.01 0.06 14 1 -0.12 -0.02 0.14 0.09 -0.01 -0.03 -0.02 0.04 -0.14 15 1 -0.17 -0.16 -0.07 0.25 0.14 -0.02 -0.32 -0.03 0.20 16 1 -0.14 -0.01 -0.03 -0.12 0.01 -0.02 0.30 -0.06 0.25 17 1 0.42 0.06 0.09 -0.11 -0.02 -0.01 -0.06 0.13 -0.07 18 1 0.28 0.10 0.11 -0.19 0.43 -0.07 -0.14 0.47 -0.07 19 7 0.01 -0.04 -0.07 0.07 -0.08 -0.01 0.00 -0.01 -0.02 20 1 0.32 0.21 0.02 0.30 0.32 -0.15 0.09 0.07 0.00 21 1 0.07 0.13 0.15 -0.45 -0.07 0.18 -0.03 0.03 0.06 22 1 -0.43 -0.10 0.24 -0.10 0.21 0.00 -0.12 -0.01 0.07 28 29 30 A A A Frequencies -- 1194.4785 1222.6796 1262.7988 Red. masses -- 2.0099 1.8599 1.4254 Frc consts -- 1.6896 1.6382 1.3392 IR Inten -- 19.0626 3.1222 6.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.15 0.03 -0.01 0.03 -0.06 0.09 -0.05 2 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.02 0.01 0.03 3 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 5 6 -0.06 0.01 -0.14 -0.07 -0.02 0.01 0.01 -0.06 -0.02 6 6 0.09 0.02 0.11 0.08 0.15 -0.12 -0.01 0.09 0.03 7 6 -0.02 -0.02 -0.03 -0.03 -0.07 0.08 0.04 -0.05 0.01 8 1 0.02 -0.11 0.01 -0.04 -0.13 -0.27 -0.02 0.10 -0.03 9 1 0.04 -0.13 -0.03 0.05 0.33 0.12 -0.07 0.03 -0.01 10 1 0.01 0.04 0.03 0.08 -0.16 -0.25 -0.05 -0.21 -0.12 11 6 -0.08 0.01 -0.05 0.00 -0.12 0.05 -0.03 -0.02 -0.02 12 1 -0.02 -0.06 0.28 -0.07 0.18 0.14 -0.03 0.04 0.09 13 1 0.17 0.07 -0.25 -0.04 0.11 0.41 0.07 0.05 -0.02 14 1 0.17 -0.02 -0.07 0.03 0.08 -0.30 0.06 0.03 -0.13 15 1 0.12 0.12 0.20 0.24 0.20 -0.27 0.02 0.27 0.26 16 1 -0.07 -0.02 0.06 0.08 0.00 0.00 -0.40 -0.09 -0.02 17 1 -0.15 0.18 -0.19 -0.28 -0.02 -0.05 0.39 0.13 0.06 18 1 0.27 -0.10 0.22 0.02 0.12 0.00 0.19 -0.51 0.12 19 7 -0.03 0.03 -0.07 0.00 0.01 0.00 0.03 -0.02 0.00 20 1 0.08 -0.04 0.13 -0.01 -0.01 0.02 0.04 0.03 -0.06 21 1 0.38 0.17 0.00 0.04 0.01 0.00 -0.18 -0.03 0.07 22 1 -0.29 -0.21 0.19 0.00 -0.02 0.01 0.00 0.09 -0.02 31 32 33 A A A Frequencies -- 1330.8198 1349.5612 1369.3404 Red. masses -- 1.4880 2.4975 1.2736 Frc consts -- 1.5528 2.6800 1.4070 IR Inten -- 93.6089 134.0429 14.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.05 0.04 -0.03 -0.04 0.08 -0.03 0.03 2 6 0.04 -0.08 -0.03 -0.12 0.18 0.06 0.00 -0.02 -0.01 3 8 -0.05 0.02 0.04 0.12 -0.04 -0.09 -0.01 0.00 0.01 4 8 0.03 0.05 -0.03 -0.04 -0.09 0.05 0.01 0.02 -0.01 5 6 -0.05 0.00 0.01 -0.12 -0.01 0.00 0.02 0.02 0.04 6 6 0.05 0.02 -0.02 0.10 0.00 -0.04 0.01 -0.01 -0.08 7 6 0.00 -0.01 0.01 -0.03 -0.01 0.01 0.02 -0.01 0.03 8 1 -0.01 0.00 -0.02 -0.01 -0.05 -0.02 -0.02 0.07 -0.05 9 1 0.02 0.04 0.02 0.11 0.07 0.05 -0.02 0.07 0.02 10 1 0.01 -0.04 -0.05 0.08 0.07 -0.02 0.02 -0.06 -0.06 11 6 -0.04 0.01 -0.01 -0.05 0.02 -0.01 -0.01 0.03 -0.02 12 1 -0.02 -0.02 0.07 -0.01 -0.06 0.13 0.02 -0.06 0.14 13 1 0.08 0.04 -0.09 0.08 0.05 -0.11 -0.05 0.00 0.00 14 1 0.07 -0.02 0.02 0.11 -0.03 0.04 -0.02 -0.05 0.13 15 1 -0.13 0.07 0.33 -0.24 -0.09 0.33 -0.13 0.20 0.44 16 1 -0.12 -0.01 -0.04 0.44 0.02 0.14 -0.37 0.01 -0.18 17 1 0.41 -0.02 0.14 0.46 -0.08 0.18 -0.06 -0.07 0.03 18 1 0.27 0.54 -0.12 -0.04 0.14 -0.09 -0.63 -0.06 -0.12 19 7 -0.04 0.00 0.06 0.02 0.03 0.01 0.01 0.01 -0.04 20 1 -0.03 0.13 -0.01 -0.14 -0.22 0.02 -0.02 -0.11 0.05 21 1 0.18 -0.11 -0.18 -0.20 0.02 0.08 -0.02 0.06 0.04 22 1 0.30 -0.01 -0.16 -0.04 0.02 0.05 -0.15 -0.07 0.09 34 35 36 A A A Frequencies -- 1383.8881 1396.8700 1418.7643 Red. masses -- 1.5310 1.3087 1.2901 Frc consts -- 1.7275 1.5045 1.5300 IR Inten -- 61.2404 33.2044 115.1085 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.00 -0.05 0.06 0.01 -0.05 -0.03 -0.02 2 6 -0.05 0.07 0.02 0.02 0.00 -0.01 -0.03 0.01 0.03 3 8 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.02 -0.01 -0.02 4 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 5 6 0.01 0.05 -0.02 0.01 -0.01 0.00 0.09 0.00 0.02 6 6 -0.11 -0.07 0.02 -0.01 -0.08 -0.10 0.01 0.00 -0.05 7 6 0.05 -0.01 0.01 0.01 -0.04 0.02 0.00 0.06 0.04 8 1 0.01 0.11 0.03 -0.06 0.22 0.02 0.07 -0.22 -0.17 9 1 -0.12 0.05 -0.02 -0.01 0.25 0.04 -0.05 -0.27 -0.01 10 1 -0.09 -0.12 0.02 0.10 0.07 0.06 -0.09 -0.17 -0.22 11 6 0.03 0.00 0.02 -0.01 0.04 -0.01 -0.01 0.01 -0.01 12 1 0.01 0.00 -0.14 0.04 -0.10 0.10 0.01 -0.02 0.05 13 1 -0.04 -0.08 -0.02 -0.09 -0.02 0.02 -0.02 0.03 0.03 14 1 -0.08 0.05 -0.05 -0.02 -0.06 0.18 0.01 -0.04 0.09 15 1 0.58 0.56 -0.05 0.05 0.33 0.43 -0.23 -0.09 0.17 16 1 -0.23 0.04 -0.10 0.44 0.02 0.08 -0.25 -0.03 -0.02 17 1 0.10 -0.04 0.02 -0.34 0.03 -0.11 -0.39 -0.06 -0.11 18 1 0.16 0.28 -0.04 0.27 -0.13 0.12 0.47 0.16 0.06 19 7 -0.02 0.03 0.01 -0.01 -0.02 0.01 0.02 0.03 0.01 20 1 -0.08 -0.09 0.05 0.09 0.16 -0.05 -0.19 -0.23 0.04 21 1 0.04 0.00 -0.03 0.06 -0.03 -0.02 -0.19 0.01 0.06 22 1 0.01 -0.06 0.02 0.06 0.05 -0.06 -0.07 0.00 0.07 37 38 39 A A A Frequencies -- 1423.7393 1436.6562 1442.8166 Red. masses -- 1.2861 1.4251 1.2976 Frc consts -- 1.5360 1.7330 1.5915 IR Inten -- 28.3259 414.5910 16.4467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.00 2 6 0.02 -0.01 -0.01 0.02 -0.12 0.00 -0.01 0.04 0.01 3 8 -0.01 0.01 0.01 -0.04 0.01 0.03 0.02 -0.01 -0.01 4 8 0.00 0.00 0.00 0.03 0.06 -0.03 -0.01 -0.02 0.01 5 6 -0.03 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 0.02 6 6 0.00 -0.04 -0.04 -0.01 -0.02 0.00 0.02 0.03 -0.02 7 6 0.01 0.07 0.05 0.00 -0.03 -0.01 -0.02 -0.08 -0.04 8 1 0.08 -0.22 -0.19 -0.03 0.09 0.10 -0.11 0.27 0.13 9 1 -0.08 -0.28 -0.01 0.05 0.14 0.02 0.08 0.32 0.02 10 1 -0.11 -0.21 -0.25 0.03 0.07 0.09 0.18 0.24 0.21 11 6 -0.03 0.01 0.10 -0.01 0.00 0.03 -0.03 -0.01 0.09 12 1 -0.04 -0.07 -0.39 -0.01 -0.03 -0.12 -0.07 0.02 -0.33 13 1 0.19 -0.14 -0.39 0.05 -0.02 -0.09 0.23 -0.06 -0.31 14 1 0.12 0.20 -0.32 0.06 0.04 -0.08 0.10 0.16 -0.29 15 1 0.05 0.13 0.14 0.12 0.10 -0.01 -0.21 -0.14 0.05 16 1 0.24 0.02 0.02 0.27 0.03 0.00 -0.31 -0.02 -0.08 17 1 -0.01 0.01 0.01 0.12 0.08 0.02 -0.24 -0.02 -0.07 18 1 -0.15 -0.11 0.00 0.11 0.06 0.00 0.09 0.07 0.01 19 7 0.00 -0.01 -0.01 0.07 0.04 -0.02 -0.01 0.01 0.00 20 1 0.08 0.10 -0.03 -0.35 -0.50 0.07 -0.01 0.00 0.01 21 1 0.06 0.00 -0.01 -0.45 0.07 0.21 0.03 -0.01 -0.03 22 1 0.01 0.02 -0.03 -0.27 0.02 0.20 0.02 -0.03 0.00 40 41 42 A A A Frequencies -- 1509.7531 1513.1955 1528.6357 Red. masses -- 1.0714 1.0598 1.0481 Frc consts -- 1.4389 1.4297 1.4429 IR Inten -- 2.0714 2.1122 8.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 3 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.04 -0.04 -0.01 -0.03 0.03 0.01 0.02 -0.02 6 6 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.01 -0.01 7 6 0.02 -0.02 0.02 0.02 -0.01 0.01 -0.02 0.01 -0.02 8 1 -0.05 0.08 -0.39 -0.02 0.00 -0.28 0.06 -0.09 0.41 9 1 -0.41 0.00 -0.08 -0.33 0.01 -0.07 0.38 0.08 0.07 10 1 0.08 0.15 0.19 0.00 0.08 0.18 -0.13 -0.16 -0.12 11 6 -0.01 0.00 0.00 -0.03 0.02 -0.01 -0.03 0.02 0.00 12 1 0.01 -0.09 -0.08 0.08 -0.37 -0.15 0.08 -0.40 -0.18 13 1 0.02 0.07 0.07 -0.09 0.11 0.22 -0.11 0.09 0.22 14 1 0.16 -0.03 0.02 0.46 -0.06 0.02 0.47 -0.04 -0.01 15 1 0.01 -0.01 -0.02 -0.01 -0.05 -0.06 0.01 0.06 -0.02 16 1 -0.10 -0.05 0.51 0.06 0.04 -0.39 -0.08 -0.03 0.21 17 1 0.03 -0.51 0.07 0.01 0.40 -0.04 -0.02 -0.23 0.02 18 1 -0.02 -0.03 0.00 -0.01 0.03 -0.01 -0.01 -0.02 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.03 0.03 0.00 21 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 22 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1532.7082 1543.3323 1647.4235 Red. masses -- 1.0527 1.0556 1.0902 Frc consts -- 1.4571 1.4814 1.7433 IR Inten -- 0.9461 8.9053 43.9692 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 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.02 -0.03 -0.02 0.01 0.00 0.00 0.00 7 6 -0.03 -0.02 0.03 -0.02 0.00 0.03 0.00 0.00 0.00 8 1 -0.14 0.31 -0.13 -0.12 0.30 -0.06 0.00 0.01 -0.01 9 1 0.13 -0.28 0.02 0.18 -0.29 0.04 -0.01 0.00 0.00 10 1 0.38 0.15 -0.31 0.35 0.11 -0.34 0.01 0.01 0.00 11 6 0.02 0.03 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 12 1 0.13 -0.32 0.19 -0.10 0.22 -0.25 0.00 0.01 0.00 13 1 -0.38 -0.34 -0.04 0.34 0.37 0.12 0.01 0.00 -0.01 14 1 -0.03 0.15 -0.23 0.16 -0.18 0.26 -0.01 0.00 0.00 15 1 0.01 -0.02 -0.06 0.07 0.05 -0.02 0.00 0.00 0.00 16 1 -0.04 -0.01 0.01 0.02 0.01 -0.03 -0.02 0.00 0.01 17 1 0.04 -0.01 0.01 0.01 0.03 0.00 0.00 -0.02 0.01 18 1 0.03 0.02 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.01 19 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.03 20 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.18 -0.20 0.33 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.18 0.40 0.53 22 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.19 0.44 -0.33 46 47 48 A A A Frequencies -- 1685.9225 1754.0139 2932.0278 Red. masses -- 1.0458 6.2516 1.0688 Frc consts -- 1.7513 11.3319 5.4133 IR Inten -- 51.6025 455.0421 477.0890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.40 0.26 -0.33 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 -0.13 0.01 0.10 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.14 -0.18 0.13 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 -0.05 0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.06 -0.07 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.00 0.01 -0.04 0.00 -0.03 0.00 0.02 0.00 17 1 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.02 0.22 -0.05 0.00 -0.02 -0.03 19 7 -0.02 0.04 -0.03 0.01 -0.01 -0.02 0.04 -0.04 -0.04 20 1 0.42 -0.06 0.55 -0.24 -0.45 0.26 -0.60 0.55 0.56 21 1 -0.38 -0.07 -0.05 -0.10 0.17 0.29 0.00 -0.04 0.05 22 1 0.31 -0.51 -0.05 -0.01 0.16 -0.06 -0.03 -0.01 -0.05 49 50 51 A A A Frequencies -- 3013.2086 3027.4422 3039.3753 Red. masses -- 1.0752 1.0665 1.0366 Frc consts -- 5.7518 5.7592 5.6419 IR Inten -- 19.6313 81.7677 70.6855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.04 -0.02 -0.01 -0.04 0.03 0.00 0.00 0.00 6 6 0.04 -0.04 0.03 0.03 -0.03 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 8 1 0.04 0.01 -0.01 0.13 0.04 -0.02 -0.33 -0.10 0.04 9 1 -0.01 0.00 0.04 -0.03 -0.02 0.15 0.08 0.04 -0.36 10 1 0.02 -0.02 0.01 -0.02 0.02 -0.02 0.13 -0.14 0.09 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.04 12 1 0.03 0.01 0.00 0.11 0.03 -0.01 0.44 0.13 -0.03 13 1 0.03 -0.04 0.02 -0.01 0.02 -0.01 -0.23 0.27 -0.18 14 1 -0.01 -0.03 -0.01 -0.02 -0.11 -0.05 -0.07 -0.51 -0.25 15 1 -0.50 0.51 -0.35 -0.35 0.36 -0.24 0.00 0.00 0.00 16 1 0.05 -0.49 -0.07 -0.06 0.59 0.09 0.00 -0.02 0.00 17 1 -0.09 0.06 0.31 0.14 -0.09 -0.48 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 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 52 53 54 A A A Frequencies -- 3045.5451 3062.3348 3098.5755 Red. masses -- 1.0404 1.1036 1.1020 Frc consts -- 5.6859 6.0976 6.2339 IR Inten -- 33.0286 41.9340 57.4273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.02 -0.06 -0.07 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.07 -0.02 0.06 8 1 0.49 0.15 -0.05 0.04 0.01 0.00 0.68 0.21 -0.06 9 1 -0.12 -0.05 0.52 0.00 0.00 -0.01 0.13 0.06 -0.67 10 1 -0.19 0.22 -0.13 0.00 0.00 0.00 -0.02 0.00 0.01 11 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.26 0.08 -0.02 0.01 0.00 0.00 -0.10 -0.03 0.01 13 1 -0.16 0.19 -0.12 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.04 -0.32 -0.16 0.00 -0.02 -0.01 -0.01 -0.07 -0.04 15 1 0.11 -0.12 0.08 -0.04 0.04 -0.02 0.00 0.00 0.00 16 1 0.01 -0.15 -0.02 -0.05 0.59 0.07 0.00 -0.02 0.00 17 1 -0.03 0.02 0.08 -0.22 0.11 0.75 0.01 0.00 -0.03 18 1 0.00 0.00 0.01 0.02 -0.02 -0.08 0.00 0.00 0.01 19 7 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 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 55 56 57 A A A Frequencies -- 3101.8186 3123.4831 3148.1187 Red. masses -- 1.1013 1.1024 1.0994 Frc consts -- 6.2431 6.3368 6.4193 IR Inten -- 68.8203 29.0354 13.8950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 8 1 0.09 0.03 -0.01 0.01 0.00 0.00 -0.24 -0.08 0.03 9 1 0.02 0.01 -0.08 -0.01 0.00 0.03 0.06 0.02 -0.25 10 1 0.00 0.00 0.00 0.05 -0.05 0.03 -0.55 0.64 -0.36 11 6 -0.05 -0.07 -0.01 0.07 -0.06 0.02 0.01 0.00 0.00 12 1 0.68 0.18 -0.06 -0.40 -0.13 0.04 -0.03 -0.01 0.00 13 1 -0.10 0.09 -0.08 -0.48 0.58 -0.40 -0.04 0.04 -0.03 14 1 0.07 0.59 0.31 0.04 0.21 0.12 0.00 0.02 0.01 15 1 0.00 0.01 0.00 -0.05 0.05 -0.04 -0.05 0.05 -0.03 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.02 0.08 0.00 0.00 0.01 19 7 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 58 59 60 A A A Frequencies -- 3150.3393 3472.7290 3541.6242 Red. masses -- 1.0876 1.0548 1.0954 Frc consts -- 6.3594 7.4948 8.0950 IR Inten -- 16.4205 67.8794 93.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.21 0.19 0.95 0.00 0.00 -0.01 0.00 0.00 -0.01 19 7 0.00 0.00 0.00 0.01 0.06 0.01 0.04 -0.02 0.07 20 1 -0.02 0.01 0.02 0.04 -0.02 -0.03 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.15 -0.60 0.42 -0.13 0.54 -0.36 22 1 0.00 0.00 -0.01 -0.35 -0.17 -0.54 -0.39 -0.21 -0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 7 and mass 14.00307 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 Molecular mass: 131.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 812.675181 1554.522241 1860.787562 X 0.998669 0.051534 0.002149 Y -0.051578 0.998018 0.036052 Z -0.000287 -0.036115 0.999348 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10658 0.05572 0.04655 Rotational constants (GHZ): 2.22074 1.16096 0.96988 Zero-point vibrational energy 513549.3 (Joules/Mol) 122.74123 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.53 99.12 194.13 232.56 342.32 (Kelvin) 376.80 421.98 431.91 459.37 501.85 514.49 567.26 731.71 781.40 969.74 1078.76 1138.06 1200.20 1334.36 1355.20 1364.29 1387.91 1412.21 1472.80 1550.23 1612.13 1640.69 1718.59 1759.16 1816.88 1914.75 1941.72 1970.17 1991.10 2009.78 2041.28 2048.44 2067.03 2075.89 2172.20 2177.15 2199.36 2205.22 2220.51 2370.27 2425.66 2523.63 4218.53 4335.33 4355.81 4372.98 4381.85 4406.01 4458.15 4462.82 4493.99 4529.43 4532.63 4996.48 5095.60 Zero-point correction= 0.195601 (Hartree/Particle) Thermal correction to Energy= 0.205857 Thermal correction to Enthalpy= 0.206801 Thermal correction to Gibbs Free Energy= 0.160007 Sum of electronic and zero-point Energies= -441.487466 Sum of electronic and thermal Energies= -441.477210 Sum of electronic and thermal Enthalpies= -441.476266 Sum of electronic and thermal Free Energies= -441.523060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.177 37.446 98.487 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.525 Rotational 0.889 2.981 29.243 Vibrational 127.400 31.485 28.719 Vibration 1 0.595 1.978 4.829 Vibration 2 0.598 1.969 4.185 Vibration 3 0.613 1.918 2.875 Vibration 4 0.622 1.889 2.531 Vibration 5 0.656 1.783 1.818 Vibration 6 0.669 1.743 1.649 Vibration 7 0.688 1.686 1.455 Vibration 8 0.693 1.673 1.416 Vibration 9 0.705 1.637 1.314 Vibration 10 0.726 1.578 1.172 Vibration 11 0.733 1.560 1.133 Vibration 12 0.761 1.482 0.984 Vibration 13 0.864 1.231 0.637 Vibration 14 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.252495D-73 -73.597747 -169.465076 Total V=0 0.235556D+17 16.372094 37.698139 Vib (Bot) 0.779773D-87 -87.108032 -200.573656 Vib (Bot) 1 0.415825D+01 0.618911 1.425094 Vib (Bot) 2 0.299417D+01 0.476277 1.096668 Vib (Bot) 3 0.150902D+01 0.178694 0.411458 Vib (Bot) 4 0.125007D+01 0.096936 0.223203 Vib (Bot) 5 0.824909D+00 -0.083594 -0.192482 Vib (Bot) 6 0.740959D+00 -0.130206 -0.299810 Vib (Bot) 7 0.650845D+00 -0.186523 -0.429484 Vib (Bot) 8 0.633451D+00 -0.198287 -0.456572 Vib (Bot) 9 0.589032D+00 -0.229861 -0.529275 Vib (Bot) 10 0.529354D+00 -0.276254 -0.636098 Vib (Bot) 11 0.513394D+00 -0.289549 -0.666711 Vib (Bot) 12 0.453965D+00 -0.342978 -0.789735 Vib (Bot) 13 0.320705D+00 -0.493895 -1.137234 Vib (Bot) 14 0.290865D+00 -0.536309 -1.234897 Vib (V=0) 0.727460D+03 2.861809 6.589559 Vib (V=0) 1 0.468820D+01 0.671006 1.545049 Vib (V=0) 2 0.353563D+01 0.548467 1.262893 Vib (V=0) 3 0.208969D+01 0.320083 0.737018 Vib (V=0) 4 0.184636D+01 0.266317 0.613216 Vib (V=0) 5 0.146461D+01 0.165722 0.381590 Vib (V=0) 6 0.139388D+01 0.144225 0.332091 Vib (V=0) 7 0.132073D+01 0.120814 0.278185 Vib (V=0) 8 0.130701D+01 0.116278 0.267740 Vib (V=0) 9 0.127263D+01 0.104703 0.241087 Vib (V=0) 10 0.122816D+01 0.089255 0.205516 Vib (V=0) 11 0.121664D+01 0.085162 0.196094 Vib (V=0) 12 0.117534D+01 0.070164 0.161558 Vib (V=0) 13 0.109401D+01 0.039023 0.089853 Vib (V=0) 14 0.107845D+01 0.032799 0.075523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589974D+08 7.770833 17.893003 Rotational 0.548848D+06 5.739452 13.215576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007657 0.000009621 0.000009301 2 6 -0.000004745 -0.000020565 -0.000034164 3 8 0.000024881 0.000025932 0.000002874 4 8 0.000003343 0.000002510 0.000006779 5 6 -0.000006087 0.000008586 -0.000001545 6 6 0.000009741 -0.000005278 0.000001313 7 6 -0.000007056 -0.000007439 0.000005140 8 1 0.000009443 0.000003496 -0.000002571 9 1 0.000007265 0.000004472 0.000002082 10 1 0.000011813 0.000007288 -0.000000960 11 6 -0.000005734 -0.000002785 0.000011649 12 1 0.000001491 -0.000004050 0.000009853 13 1 0.000006983 -0.000001379 0.000010933 14 1 -0.000007466 -0.000007346 0.000007927 15 1 -0.000002028 0.000001815 0.000001453 16 1 -0.000006464 -0.000003532 -0.000001672 17 1 0.000000589 0.000000938 -0.000005489 18 1 -0.000003103 -0.000002111 -0.000001636 19 7 -0.000012199 0.000003260 0.000008201 20 1 -0.000001057 -0.000007676 -0.000012284 21 1 -0.000003990 -0.000001908 -0.000008079 22 1 -0.000007960 -0.000003849 -0.000009104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034164 RMS 0.000009041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030657 RMS 0.000005294 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 --- 0.00079 0.00243 0.00337 0.00396 0.00764 Eigenvalues --- 0.01106 0.03272 0.03708 0.03885 0.04185 Eigenvalues --- 0.04351 0.04434 0.04581 0.04646 0.04854 Eigenvalues --- 0.04886 0.04924 0.04978 0.05599 0.06175 Eigenvalues --- 0.07986 0.08379 0.11250 0.11852 0.12368 Eigenvalues --- 0.12576 0.13005 0.13802 0.14051 0.14524 Eigenvalues --- 0.14864 0.15349 0.16425 0.16703 0.18746 Eigenvalues --- 0.19483 0.21948 0.22963 0.25188 0.27109 Eigenvalues --- 0.28040 0.28348 0.29755 0.32495 0.32600 Eigenvalues --- 0.33248 0.33370 0.33510 0.33668 0.33832 Eigenvalues --- 0.34601 0.34739 0.35138 0.37222 0.38471 Eigenvalues --- 0.43802 0.44086 0.47940 0.62613 0.76982 Angle between quadratic step and forces= 73.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017444 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96810 -0.00002 0.00000 -0.00011 -0.00011 2.96799 R2 2.91290 0.00000 0.00000 0.00000 0.00000 2.91290 R3 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 R4 2.86810 -0.00001 0.00000 -0.00004 -0.00004 2.86806 R5 2.39679 0.00003 0.00000 0.00007 0.00007 2.39685 R6 2.35200 0.00000 0.00000 0.00000 0.00000 2.35200 R7 2.93074 0.00001 0.00000 0.00003 0.00003 2.93076 R8 2.07702 0.00000 0.00000 -0.00001 -0.00001 2.07701 R9 2.07635 0.00000 0.00000 0.00001 0.00001 2.07635 R10 2.90429 0.00000 0.00000 0.00000 0.00000 2.90430 R11 2.90297 0.00000 0.00000 0.00002 0.00002 2.90299 R12 2.07755 0.00000 0.00000 -0.00001 -0.00001 2.07754 R13 2.07306 0.00000 0.00000 -0.00001 -0.00001 2.07305 R14 2.07325 0.00000 0.00000 0.00001 0.00001 2.07326 R15 2.06510 0.00000 0.00000 0.00000 0.00000 2.06509 R16 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R17 2.06936 0.00000 0.00000 0.00000 0.00000 2.06935 R18 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 R19 2.00192 -0.00001 0.00000 0.00001 0.00001 2.00193 R20 1.93340 0.00000 0.00000 0.00001 0.00001 1.93340 R21 1.93243 0.00000 0.00000 0.00000 0.00000 1.93243 A1 2.02818 0.00000 0.00000 -0.00016 -0.00016 2.02802 A2 1.91946 0.00001 0.00000 0.00013 0.00013 1.91959 A3 1.80992 -0.00001 0.00000 -0.00002 -0.00002 1.80990 A4 1.93496 0.00000 0.00000 0.00004 0.00004 1.93499 A5 1.87951 0.00000 0.00000 -0.00002 -0.00002 1.87949 A6 1.88217 0.00000 0.00000 0.00004 0.00004 1.88221 A7 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A8 2.04366 0.00001 0.00000 0.00006 0.00006 2.04372 A9 2.25199 0.00000 0.00000 -0.00002 -0.00002 2.25197 A10 2.06408 0.00001 0.00000 0.00003 0.00003 2.06411 A11 1.85621 0.00000 0.00000 0.00002 0.00002 1.85623 A12 1.89264 0.00000 0.00000 -0.00002 -0.00002 1.89262 A13 1.87640 0.00000 0.00000 -0.00002 -0.00002 1.87638 A14 1.90290 0.00000 0.00000 -0.00001 -0.00001 1.90288 A15 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A16 1.97915 0.00001 0.00000 0.00008 0.00008 1.97923 A17 1.96682 0.00000 0.00000 0.00000 0.00000 1.96682 A18 1.82318 -0.00001 0.00000 -0.00002 -0.00002 1.82316 A19 1.94571 -0.00001 0.00000 -0.00013 -0.00013 1.94558 A20 1.86377 0.00000 0.00000 0.00003 0.00003 1.86380 A21 1.87469 0.00001 0.00000 0.00005 0.00005 1.87474 A22 1.92324 -0.00001 0.00000 -0.00006 -0.00006 1.92318 A23 1.93729 0.00001 0.00000 0.00006 0.00006 1.93735 A24 1.93935 0.00000 0.00000 -0.00002 -0.00002 1.93933 A25 1.87818 0.00000 0.00000 0.00000 0.00000 1.87818 A26 1.89027 0.00001 0.00000 0.00007 0.00007 1.89033 A27 1.89372 0.00000 0.00000 -0.00005 -0.00005 1.89367 A28 1.92747 0.00000 0.00000 -0.00001 -0.00001 1.92745 A29 1.92856 -0.00001 0.00000 -0.00008 -0.00008 1.92848 A30 1.94890 0.00001 0.00000 0.00006 0.00006 1.94897 A31 1.88591 0.00000 0.00000 0.00002 0.00002 1.88592 A32 1.87823 0.00000 0.00000 -0.00001 -0.00001 1.87822 A33 1.89280 0.00000 0.00000 0.00002 0.00002 1.89282 A34 1.75342 -0.00001 0.00000 -0.00007 -0.00007 1.75335 A35 1.99600 0.00000 0.00000 -0.00001 -0.00001 1.99599 A36 1.97024 0.00000 0.00000 0.00001 0.00001 1.97025 A37 1.95316 0.00000 0.00000 -0.00002 -0.00002 1.95313 A38 1.89960 0.00001 0.00000 0.00009 0.00009 1.89969 A39 1.88792 0.00000 0.00000 0.00001 0.00001 1.88793 D1 1.69611 0.00000 0.00000 -0.00039 -0.00039 1.69572 D2 -1.44878 0.00000 0.00000 -0.00034 -0.00034 -1.44912 D3 -2.37115 0.00000 0.00000 -0.00035 -0.00035 -2.37150 D4 0.76715 0.00000 0.00000 -0.00031 -0.00031 0.76684 D5 -0.36233 0.00000 0.00000 -0.00026 -0.00026 -0.36259 D6 2.77597 0.00000 0.00000 -0.00022 -0.00022 2.77575 D7 1.16965 0.00000 0.00000 0.00006 0.00006 1.16971 D8 -3.00320 0.00000 0.00000 0.00008 0.00008 -3.00312 D9 -1.00698 0.00000 0.00000 0.00008 0.00008 -1.00690 D10 -1.03854 0.00000 0.00000 -0.00002 -0.00002 -1.03857 D11 1.07179 0.00000 0.00000 -0.00001 -0.00001 1.07179 D12 3.06801 0.00000 0.00000 -0.00001 -0.00001 3.06800 D13 -3.09376 0.00000 0.00000 -0.00007 -0.00007 -3.09383 D14 -0.98342 0.00000 0.00000 -0.00006 -0.00006 -0.98348 D15 1.01279 0.00000 0.00000 -0.00006 -0.00006 1.01274 D16 0.34314 0.00000 0.00000 0.00016 0.00016 0.34330 D17 2.43769 0.00000 0.00000 0.00009 0.00009 2.43778 D18 -1.67702 0.00000 0.00000 0.00009 0.00009 -1.67692 D19 -1.81581 0.00000 0.00000 0.00037 0.00037 -1.81544 D20 0.27874 0.00000 0.00000 0.00029 0.00029 0.27903 D21 2.44721 0.00000 0.00000 0.00030 0.00030 2.44752 D22 2.37832 0.00000 0.00000 0.00032 0.00032 2.37864 D23 -1.81031 0.00000 0.00000 0.00024 0.00024 -1.81007 D24 0.35817 0.00000 0.00000 0.00025 0.00025 0.35842 D25 -1.46841 0.00000 0.00000 0.00001 0.00001 -1.46840 D26 0.76272 -0.00001 0.00000 -0.00010 -0.00010 0.76263 D27 2.79221 0.00000 0.00000 -0.00005 -0.00005 2.79217 D28 2.71482 0.00000 0.00000 -0.00002 -0.00002 2.71480 D29 -1.33723 -0.00001 0.00000 -0.00013 -0.00013 -1.33736 D30 0.69226 0.00000 0.00000 -0.00008 -0.00008 0.69218 D31 0.70318 0.00000 0.00000 -0.00001 -0.00001 0.70317 D32 2.93431 0.00000 0.00000 -0.00012 -0.00012 2.93419 D33 -1.31939 0.00000 0.00000 -0.00007 -0.00007 -1.31945 D34 -3.03629 0.00000 0.00000 0.00018 0.00018 -3.03611 D35 -0.95742 0.00000 0.00000 0.00018 0.00018 -0.95724 D36 1.15161 0.00000 0.00000 0.00015 0.00015 1.15176 D37 1.00486 0.00000 0.00000 0.00022 0.00022 1.00508 D38 3.08373 0.00000 0.00000 0.00022 0.00022 3.08395 D39 -1.09042 0.00000 0.00000 0.00019 0.00019 -1.09023 D40 -1.03786 0.00000 0.00000 0.00022 0.00022 -1.03765 D41 1.04100 0.00000 0.00000 0.00022 0.00022 1.04122 D42 -3.13315 0.00000 0.00000 0.00018 0.00018 -3.13296 D43 2.99307 0.00000 0.00000 0.00004 0.00004 2.99311 D44 -1.20449 0.00000 0.00000 0.00001 0.00001 -1.20448 D45 0.90387 0.00000 0.00000 0.00002 0.00002 0.90389 D46 -1.04152 0.00000 0.00000 0.00004 0.00004 -1.04148 D47 1.04411 0.00000 0.00000 0.00001 0.00001 1.04412 D48 -3.13072 0.00000 0.00000 0.00002 0.00002 -3.13070 D49 0.99456 0.00000 0.00000 0.00003 0.00003 0.99460 D50 3.08019 0.00000 0.00000 0.00000 0.00000 3.08019 D51 -1.09464 0.00000 0.00000 0.00001 0.00001 -1.09462 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.073937D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5707 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5414 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5177 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2683 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2446 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5509 -DE/DX = 0.0 ! ! R8 R(5,16) 1.0991 -DE/DX = 0.0 ! ! R9 R(5,17) 1.0988 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5369 -DE/DX = 0.0 ! ! R11 R(6,11) 1.5362 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0994 -DE/DX = 0.0 ! ! R13 R(7,8) 1.097 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0928 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0975 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0594 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0231 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0226 -DE/DX = 0.0 ! ! A1 A(2,1,5) 116.2059 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.977 -DE/DX = 0.0 ! ! A3 A(2,1,19) 103.7006 -DE/DX = 0.0 ! ! A4 A(5,1,18) 110.8648 -DE/DX = 0.0 ! ! A5 A(5,1,19) 107.688 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.8405 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.877 -DE/DX = 0.0 ! ! A8 A(1,2,4) 117.0933 -DE/DX = 0.0 ! ! A9 A(3,2,4) 129.0294 -DE/DX = 0.0 ! ! A10 A(1,5,6) 118.2628 -DE/DX = 0.0 ! ! A11 A(1,5,16) 106.3531 -DE/DX = 0.0 ! ! A12 A(1,5,17) 108.4402 -DE/DX = 0.0 ! ! A13 A(6,5,16) 107.5098 -DE/DX = 0.0 ! ! A14 A(6,5,17) 109.0279 -DE/DX = 0.0 ! ! A15 A(16,5,17) 106.6552 -DE/DX = 0.0 ! ! A16 A(5,6,7) 113.3972 -DE/DX = 0.0 ! ! A17 A(5,6,11) 112.6902 -DE/DX = 0.0 ! ! A18 A(5,6,15) 104.4606 -DE/DX = 0.0 ! ! A19 A(7,6,11) 111.4811 -DE/DX = 0.0 ! ! A20 A(7,6,15) 106.7863 -DE/DX = 0.0 ! ! A21 A(11,6,15) 107.4121 -DE/DX = 0.0 ! ! A22 A(6,7,8) 110.1935 -DE/DX = 0.0 ! ! A23 A(6,7,9) 110.9986 -DE/DX = 0.0 ! ! A24 A(6,7,10) 111.1168 -DE/DX = 0.0 ! ! A25 A(8,7,9) 107.6121 -DE/DX = 0.0 ! ! A26 A(8,7,10) 108.3042 -DE/DX = 0.0 ! ! A27 A(9,7,10) 108.5023 -DE/DX = 0.0 ! ! A28 A(6,11,12) 110.4357 -DE/DX = 0.0 ! ! A29 A(6,11,13) 110.4983 -DE/DX = 0.0 ! ! A30 A(6,11,14) 111.664 -DE/DX = 0.0 ! ! A31 A(12,11,13) 108.0544 -DE/DX = 0.0 ! ! A32 A(12,11,14) 107.6149 -DE/DX = 0.0 ! ! A33 A(13,11,14) 108.4494 -DE/DX = 0.0 ! ! A34 A(1,19,20) 100.4633 -DE/DX = 0.0 ! ! A35 A(1,19,21) 114.3623 -DE/DX = 0.0 ! ! A36 A(1,19,22) 112.8864 -DE/DX = 0.0 ! ! A37 A(20,19,21) 111.9077 -DE/DX = 0.0 ! ! A38 A(20,19,22) 108.8391 -DE/DX = 0.0 ! ! A39 A(21,19,22) 108.17 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 97.1801 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -83.0087 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -135.8568 -DE/DX = 0.0 ! ! D4 D(18,1,2,4) 43.9543 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -20.76 -DE/DX = 0.0 ! ! D6 D(19,1,2,4) 159.0512 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 67.0161 -DE/DX = 0.0 ! ! D8 D(2,1,5,16) -172.0704 -DE/DX = 0.0 ! ! D9 D(2,1,5,17) -57.6958 -DE/DX = 0.0 ! ! D10 D(18,1,5,6) -59.5042 -DE/DX = 0.0 ! ! D11 D(18,1,5,16) 61.4093 -DE/DX = 0.0 ! ! D12 D(18,1,5,17) 175.784 -DE/DX = 0.0 ! ! D13 D(19,1,5,6) -177.2593 -DE/DX = 0.0 ! ! D14 D(19,1,5,16) -56.3458 -DE/DX = 0.0 ! ! D15 D(19,1,5,17) 58.0289 -DE/DX = 0.0 ! ! D16 D(2,1,19,20) 19.6606 -DE/DX = 0.0 ! ! D17 D(2,1,19,21) 139.6696 -DE/DX = 0.0 ! ! D18 D(2,1,19,22) -96.0859 -DE/DX = 0.0 ! ! D19 D(5,1,19,20) -104.0385 -DE/DX = 0.0 ! ! D20 D(5,1,19,21) 15.9705 -DE/DX = 0.0 ! ! D21 D(5,1,19,22) 140.215 -DE/DX = 0.0 ! ! D22 D(18,1,19,20) 136.2679 -DE/DX = 0.0 ! ! D23 D(18,1,19,21) -103.7231 -DE/DX = 0.0 ! ! D24 D(18,1,19,22) 20.5214 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) -84.1336 -DE/DX = 0.0 ! ! D26 D(1,5,6,11) 43.7007 -DE/DX = 0.0 ! ! D27 D(1,5,6,15) 159.9821 -DE/DX = 0.0 ! ! D28 D(16,5,6,7) 155.548 -DE/DX = 0.0 ! ! D29 D(16,5,6,11) -76.6177 -DE/DX = 0.0 ! ! D30 D(16,5,6,15) 39.6637 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) 40.289 -DE/DX = 0.0 ! ! D32 D(17,5,6,11) 168.1233 -DE/DX = 0.0 ! ! D33 D(17,5,6,15) -75.5953 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -173.9668 -DE/DX = 0.0 ! ! D35 D(5,6,7,9) -54.8564 -DE/DX = 0.0 ! ! D36 D(5,6,7,10) 65.9825 -DE/DX = 0.0 ! ! D37 D(11,6,7,8) 57.5741 -DE/DX = 0.0 ! ! D38 D(11,6,7,9) 176.6845 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -62.4766 -DE/DX = 0.0 ! ! D40 D(15,6,7,8) -59.4653 -DE/DX = 0.0 ! ! D41 D(15,6,7,9) 59.6452 -DE/DX = 0.0 ! ! D42 D(15,6,7,10) -179.516 -DE/DX = 0.0 ! ! D43 D(5,6,11,12) 171.4901 -DE/DX = 0.0 ! ! D44 D(5,6,11,13) -69.0121 -DE/DX = 0.0 ! ! D45 D(5,6,11,14) 51.7877 -DE/DX = 0.0 ! ! D46 D(7,6,11,12) -59.6748 -DE/DX = 0.0 ! ! D47 D(7,6,11,13) 59.823 -DE/DX = 0.0 ! ! D48 D(7,6,11,14) -179.3772 -DE/DX = 0.0 ! ! D49 D(15,6,11,12) 56.9843 -DE/DX = 0.0 ! ! D50 D(15,6,11,13) 176.4821 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:41:39 2019.