Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385158/Gau-234988.inp" -scrdir="/scratch/webmo-1704971/385158/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 234989. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=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; 1/18=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; ------------------------------- C9H11ON 2-methylacetanilide H2O ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 C 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 H 10 B11 9 A10 4 D9 0 H 10 B12 9 A11 4 D10 0 H 8 B13 7 A12 6 D11 0 H 7 B14 6 A13 5 D12 0 H 6 B15 7 A14 8 D13 0 H 5 B16 6 A15 7 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 O 2 B20 1 A19 18 D18 0 H 3 B21 4 A20 5 D19 0 Variables: B1 1.51804 B2 1.37283 B3 1.4134 B4 1.39922 B5 1.3914 B6 1.39032 B7 1.39229 B8 1.41357 B9 1.50912 B10 1.09288 B11 1.09538 B12 1.10064 B13 1.08563 B14 1.08346 B15 1.08399 B16 1.07894 B17 1.09123 B18 1.09898 B19 1.08965 B20 1.23855 B21 1.01387 A1 114.37223 A2 129.72502 A3 122.4791 A4 120.05744 A5 120.48178 A6 119.22691 A7 120.13812 A8 121.68427 A9 110.45442 A10 111.76358 A11 112.09581 A12 119.63702 A13 120.68217 A14 120.38393 A15 120.66118 A16 108.8453 A17 108.50274 A18 113.83557 A19 121.3262 A20 115.08954 D1 179.91398 D2 -11.01858 D3 -179.17954 D4 -0.01275 D5 0.22541 D6 -0.04475 D7 179.99039 D8 -177.90397 D9 -58.069 D10 62.84238 D11 -179.97976 D12 -179.91089 D13 -179.89095 D14 -179.95768 D15 131.57986 D16 -111.53451 D17 9.25222 D18 -48.91787 D19 170.67889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 estimate D2E/DX2 ! ! R2 R(1,18) 1.0912 estimate D2E/DX2 ! ! R3 R(1,19) 1.099 estimate D2E/DX2 ! ! R4 R(1,20) 1.0897 estimate D2E/DX2 ! ! R5 R(2,3) 1.3728 estimate D2E/DX2 ! ! R6 R(2,21) 1.2386 estimate D2E/DX2 ! ! R7 R(3,4) 1.4134 estimate D2E/DX2 ! ! R8 R(3,22) 1.0139 estimate D2E/DX2 ! ! R9 R(4,5) 1.3992 estimate D2E/DX2 ! ! R10 R(4,9) 1.4136 estimate D2E/DX2 ! ! R11 R(5,6) 1.3914 estimate D2E/DX2 ! ! R12 R(5,17) 1.0789 estimate D2E/DX2 ! ! R13 R(6,7) 1.3903 estimate D2E/DX2 ! ! R14 R(6,16) 1.084 estimate D2E/DX2 ! ! R15 R(7,8) 1.3923 estimate D2E/DX2 ! ! R16 R(7,15) 1.0835 estimate D2E/DX2 ! ! R17 R(8,9) 1.3931 estimate D2E/DX2 ! ! R18 R(8,14) 1.0856 estimate D2E/DX2 ! ! R19 R(9,10) 1.5091 estimate D2E/DX2 ! ! R20 R(10,11) 1.0929 estimate D2E/DX2 ! ! R21 R(10,12) 1.0954 estimate D2E/DX2 ! ! R22 R(10,13) 1.1006 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.8453 estimate D2E/DX2 ! ! A2 A(2,1,19) 108.5027 estimate D2E/DX2 ! ! A3 A(2,1,20) 113.8356 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.6583 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4142 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.4056 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.3722 estimate D2E/DX2 ! ! A8 A(1,2,21) 121.3262 estimate D2E/DX2 ! ! A9 A(3,2,21) 124.2995 estimate D2E/DX2 ! ! A10 A(2,3,4) 129.725 estimate D2E/DX2 ! ! A11 A(2,3,22) 115.1661 estimate D2E/DX2 ! ! A12 A(4,3,22) 115.0895 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.4791 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.3774 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.1381 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0574 estimate D2E/DX2 ! ! A17 A(4,5,17) 119.2814 estimate D2E/DX2 ! ! A18 A(6,5,17) 120.6612 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.4818 estimate D2E/DX2 ! ! A20 A(5,6,16) 119.1342 estimate D2E/DX2 ! ! A21 A(7,6,16) 120.3839 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.2269 estimate D2E/DX2 ! ! A23 A(6,7,15) 120.6822 estimate D2E/DX2 ! ! A24 A(8,7,15) 120.0908 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.8237 estimate D2E/DX2 ! ! A26 A(7,8,14) 119.637 estimate D2E/DX2 ! ! A27 A(9,8,14) 118.538 estimate D2E/DX2 ! ! A28 A(4,9,8) 118.271 estimate D2E/DX2 ! ! A29 A(4,9,10) 121.6843 estimate D2E/DX2 ! ! A30 A(8,9,10) 120.0446 estimate D2E/DX2 ! ! A31 A(9,10,11) 110.4544 estimate D2E/DX2 ! ! A32 A(9,10,12) 111.7636 estimate D2E/DX2 ! ! A33 A(9,10,13) 112.0958 estimate D2E/DX2 ! ! A34 A(11,10,12) 107.6582 estimate D2E/DX2 ! ! A35 A(11,10,13) 107.0248 estimate D2E/DX2 ! ! A36 A(12,10,13) 107.6129 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 131.5799 estimate D2E/DX2 ! ! D2 D(18,1,2,21) -48.9179 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -111.5345 estimate D2E/DX2 ! ! D4 D(19,1,2,21) 67.9678 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 9.2522 estimate D2E/DX2 ! ! D6 D(20,1,2,21) -171.2455 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.914 estimate D2E/DX2 ! ! D8 D(1,2,3,22) -1.7846 estimate D2E/DX2 ! ! D9 D(21,2,3,4) 0.4287 estimate D2E/DX2 ! ! D10 D(21,2,3,22) 178.7301 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -11.0186 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 169.824 estimate D2E/DX2 ! ! D13 D(22,3,4,5) 170.6789 estimate D2E/DX2 ! ! D14 D(22,3,4,9) -8.4785 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -179.1795 estimate D2E/DX2 ! ! D16 D(3,4,5,17) 0.7661 estimate D2E/DX2 ! ! D17 D(9,4,5,6) -0.0448 estimate D2E/DX2 ! ! D18 D(9,4,5,17) 179.9009 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 179.0677 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -0.8315 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -0.1104 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 179.9904 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0128 estimate D2E/DX2 ! ! D24 D(4,5,6,16) -179.8978 estimate D2E/DX2 ! ! D25 D(17,5,6,7) -179.9577 estimate D2E/DX2 ! ! D26 D(17,5,6,16) 0.1572 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.2254 estimate D2E/DX2 ! ! D28 D(5,6,7,15) -179.9109 estimate D2E/DX2 ! ! D29 D(16,6,7,8) -179.891 estimate D2E/DX2 ! ! D30 D(16,6,7,15) -0.0273 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -0.391 estimate D2E/DX2 ! ! D32 D(6,7,8,14) -179.9798 estimate D2E/DX2 ! ! D33 D(15,7,8,9) 179.7444 estimate D2E/DX2 ! ! D34 D(15,7,8,14) 0.1557 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.3314 estimate D2E/DX2 ! ! D36 D(7,8,9,10) -179.7677 estimate D2E/DX2 ! ! D37 D(14,8,9,4) 179.9245 estimate D2E/DX2 ! ! D38 D(14,8,9,10) -0.1746 estimate D2E/DX2 ! ! D39 D(4,9,10,11) -177.904 estimate D2E/DX2 ! ! D40 D(4,9,10,12) -58.069 estimate D2E/DX2 ! ! D41 D(4,9,10,13) 62.8424 estimate D2E/DX2 ! ! D42 D(8,9,10,11) 2.1986 estimate D2E/DX2 ! ! D43 D(8,9,10,12) 122.0335 estimate D2E/DX2 ! ! D44 D(8,9,10,13) -117.0551 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 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 1.518044 3 7 0 1.250492 0.000000 2.084561 4 6 0 1.624706 0.001632 3.447520 5 6 0 0.706524 0.229211 4.478519 6 6 0 1.133325 0.236460 5.802827 7 6 0 2.470708 0.018328 6.114000 8 6 0 3.380951 -0.203186 5.084019 9 6 0 2.988082 -0.220569 3.747543 10 6 0 4.007888 -0.469702 2.663392 11 1 0 4.992460 -0.654314 3.100327 12 1 0 3.746803 -1.340704 2.052609 13 1 0 4.112004 0.392272 1.986950 14 1 0 4.426795 -0.374571 5.319450 15 1 0 2.806343 0.021847 7.144161 16 1 0 0.408978 0.412623 6.589791 17 1 0 -0.330493 0.398828 4.233711 18 1 0 -0.685389 -0.772519 -0.352483 19 1 0 -0.382542 0.969427 -0.348762 20 1 0 0.983747 -0.160253 -0.440343 21 8 0 -1.057959 0.009191 2.161980 22 1 0 2.021702 -0.028576 1.427026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518044 0.000000 3 N 2.430870 1.372834 0.000000 4 C 3.811177 2.522410 1.413398 0.000000 5 C 4.539696 3.052233 2.465658 1.399217 0.000000 6 C 5.917190 4.438435 3.727618 2.417451 1.391403 7 C 6.594371 5.218002 4.210182 2.797519 2.414874 8 C 6.108958 4.918160 3.684683 2.409248 2.775997 9 C 4.798058 3.734696 2.415238 1.413570 2.437649 10 C 4.835022 4.194712 2.856378 2.552756 3.831731 11 H 5.913106 5.277917 3.932205 3.448561 4.587949 12 H 4.477636 4.015194 2.833739 2.872445 4.194397 13 H 4.583713 4.157202 2.889923 2.910758 4.222771 14 H 6.930611 5.847009 4.549034 3.390775 3.861624 15 H 7.675616 6.287228 5.293458 3.880957 3.399690 16 H 6.615350 5.104913 4.601684 3.394227 2.140010 17 H 4.265278 2.764623 2.697670 2.144450 1.078937 18 H 1.091232 2.136683 3.206807 4.513965 5.126350 19 H 1.098983 2.138011 3.086690 4.401981 5.003661 20 H 1.089652 2.197434 2.544008 3.943667 4.942037 21 O 2.406973 1.238554 2.309768 2.974789 2.920301 22 H 2.474773 2.023951 1.013870 2.059348 3.332829 6 7 8 9 10 6 C 0.000000 7 C 1.390325 0.000000 8 C 2.400374 1.392289 0.000000 9 C 2.805920 2.434104 1.393132 0.000000 10 C 4.314837 3.808908 2.514660 1.509124 0.000000 11 H 4.794779 3.986716 2.595287 2.150479 1.092876 12 H 4.835478 4.468812 3.258411 2.168678 1.095384 13 H 4.843317 4.457154 3.237414 2.176802 1.100642 14 H 3.384370 2.147546 1.085629 2.136470 2.690572 15 H 2.155046 1.083465 2.150581 3.410104 4.665042 16 H 1.083986 2.152343 3.388096 3.889869 5.398820 17 H 2.152034 3.395143 3.854901 3.410711 4.694869 18 H 6.497199 7.238908 6.812842 5.532563 5.586953 19 H 6.377863 7.128318 6.712229 5.436627 5.515437 20 H 6.257549 6.723269 6.022209 4.643209 4.344463 21 O 4.255484 5.298116 5.318585 4.351695 5.113077 22 H 4.472928 4.708665 3.905335 2.521022 2.380783 11 12 13 14 15 11 H 0.000000 12 H 1.766496 0.000000 13 H 1.763563 1.772255 0.000000 14 H 2.307106 3.473911 3.434050 0.000000 15 H 4.646385 5.353963 5.332804 2.472364 0.000000 16 H 5.858585 5.899259 5.907534 4.286759 2.491464 17 H 5.543239 4.940397 4.978329 4.940523 4.295646 18 H 6.646341 5.074606 5.463027 7.646151 8.308001 19 H 6.589644 5.306108 5.098000 7.554118 8.198219 20 H 5.371240 3.904197 3.997877 6.713846 7.802545 21 O 6.158597 4.991986 5.187090 6.340302 6.305166 22 H 3.466539 2.255883 2.204538 4.588589 5.770947 16 17 18 19 20 16 H 0.000000 17 H 2.469437 0.000000 18 H 7.127227 4.746702 0.000000 19 H 7.005715 4.618155 1.768080 0.000000 20 H 7.076816 4.887389 1.780057 1.775193 0.000000 21 O 4.681898 2.230044 2.659399 2.771655 3.312002 22 H 5.426755 3.686865 3.323920 3.151163 2.140504 21 22 21 O 0.000000 22 H 3.166370 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.536018 0.542648 0.070213 2 6 0 -2.272350 -0.292210 -0.032797 3 7 0 -1.108083 0.424831 0.089720 4 6 0 0.233749 -0.017161 0.047016 5 6 0 0.579974 -1.372361 0.084026 6 6 0 1.918678 -1.750654 0.056271 7 6 0 2.921784 -0.790140 -0.008512 8 6 0 2.571918 0.557091 -0.040613 9 6 0 1.242032 0.971453 -0.017690 10 6 0 0.908176 2.442596 -0.059338 11 1 0 1.820038 3.038887 -0.144904 12 1 0 0.268160 2.689808 -0.913231 13 1 0 0.389850 2.775493 0.852765 14 1 0 3.349783 1.312686 -0.091532 15 1 0 3.965187 -1.081116 -0.031732 16 1 0 2.169901 -2.804764 0.083923 17 1 0 -0.200780 -2.115282 0.134969 18 1 0 -4.197524 0.284539 -0.758386 19 1 0 -4.052753 0.279479 1.003749 20 1 0 -3.355252 1.617199 0.068171 21 8 0 -2.322484 -1.517909 -0.203577 22 1 0 -1.227817 1.424946 0.205334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0557467 0.7637393 0.5622202 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.8753578103 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.15D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.52D-07 NBFU= 362 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1182 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 1688 1629. Error on total polarization charges = 0.01665 SCF Done: E(RB3LYP) = -479.739645063 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10620 -14.36489 -10.29330 -10.22769 -10.19234 Alpha occ. eigenvalues -- -10.17913 -10.17741 -10.17711 -10.17574 -10.17498 Alpha occ. eigenvalues -- -10.17430 -1.04961 -0.95441 -0.86179 -0.78453 Alpha occ. eigenvalues -- -0.76945 -0.73048 -0.69599 -0.64447 -0.60403 Alpha occ. eigenvalues -- -0.57814 -0.54331 -0.49584 -0.48870 -0.46618 Alpha occ. eigenvalues -- -0.45992 -0.44027 -0.43347 -0.42459 -0.41785 Alpha occ. eigenvalues -- -0.40752 -0.39907 -0.39346 -0.36386 -0.36171 Alpha occ. eigenvalues -- -0.35326 -0.31986 -0.27383 -0.25874 -0.23400 Alpha virt. eigenvalues -- -0.03385 -0.01880 -0.00210 0.01281 0.01925 Alpha virt. eigenvalues -- 0.02183 0.03457 0.04104 0.04318 0.04785 Alpha virt. eigenvalues -- 0.05430 0.05969 0.06273 0.06617 0.07308 Alpha virt. eigenvalues -- 0.08472 0.09123 0.09506 0.09609 0.10686 Alpha virt. eigenvalues -- 0.11303 0.11960 0.12671 0.13479 0.13853 Alpha virt. eigenvalues -- 0.14493 0.15135 0.15413 0.15495 0.16408 Alpha virt. eigenvalues -- 0.17024 0.17540 0.18186 0.18772 0.19365 Alpha virt. eigenvalues -- 0.19686 0.19769 0.20344 0.20954 0.21219 Alpha virt. eigenvalues -- 0.22148 0.22439 0.23096 0.23421 0.23641 Alpha virt. eigenvalues -- 0.24604 0.24893 0.25096 0.25803 0.26237 Alpha virt. eigenvalues -- 0.26818 0.28164 0.28206 0.28600 0.29328 Alpha virt. eigenvalues -- 0.29392 0.30613 0.32101 0.32423 0.33482 Alpha virt. eigenvalues -- 0.34293 0.35442 0.35711 0.37158 0.39509 Alpha virt. eigenvalues -- 0.42106 0.42803 0.43615 0.44047 0.46011 Alpha virt. eigenvalues -- 0.46610 0.48810 0.49251 0.50775 0.51078 Alpha virt. eigenvalues -- 0.52316 0.52672 0.52961 0.53506 0.54145 Alpha virt. eigenvalues -- 0.54568 0.55991 0.56947 0.58533 0.58785 Alpha virt. eigenvalues -- 0.59685 0.60460 0.61973 0.62083 0.62441 Alpha virt. eigenvalues -- 0.63226 0.64223 0.64338 0.65392 0.65844 Alpha virt. eigenvalues -- 0.67301 0.68430 0.69765 0.70054 0.70644 Alpha virt. eigenvalues -- 0.70945 0.71628 0.72433 0.74436 0.75134 Alpha virt. eigenvalues -- 0.76375 0.77251 0.78494 0.79800 0.79954 Alpha virt. eigenvalues -- 0.80413 0.81824 0.82387 0.83149 0.83957 Alpha virt. eigenvalues -- 0.85354 0.85819 0.86918 0.88383 0.89499 Alpha virt. eigenvalues -- 0.90844 0.93437 0.95262 0.97059 0.98093 Alpha virt. eigenvalues -- 1.01732 1.03174 1.04333 1.07091 1.07311 Alpha virt. eigenvalues -- 1.08359 1.10006 1.11437 1.13993 1.15274 Alpha virt. eigenvalues -- 1.15482 1.16905 1.17304 1.17683 1.19455 Alpha virt. eigenvalues -- 1.21242 1.23207 1.25058 1.26867 1.27380 Alpha virt. eigenvalues -- 1.28386 1.29355 1.30412 1.31464 1.32660 Alpha virt. eigenvalues -- 1.33552 1.35433 1.36905 1.37899 1.38722 Alpha virt. eigenvalues -- 1.42493 1.43233 1.45557 1.46673 1.47028 Alpha virt. eigenvalues -- 1.51067 1.52564 1.55688 1.55950 1.59250 Alpha virt. eigenvalues -- 1.59638 1.63059 1.63397 1.65754 1.69379 Alpha virt. eigenvalues -- 1.69757 1.73334 1.74425 1.75609 1.76827 Alpha virt. eigenvalues -- 1.79773 1.80742 1.82603 1.86050 1.87081 Alpha virt. eigenvalues -- 1.90567 1.93606 1.96558 1.98277 1.99286 Alpha virt. eigenvalues -- 2.02112 2.06720 2.11231 2.15390 2.18250 Alpha virt. eigenvalues -- 2.19192 2.20202 2.23898 2.24947 2.28776 Alpha virt. eigenvalues -- 2.29951 2.30396 2.33254 2.34643 2.35699 Alpha virt. eigenvalues -- 2.36297 2.37747 2.41239 2.47139 2.51428 Alpha virt. eigenvalues -- 2.56757 2.62770 2.63761 2.64401 2.64962 Alpha virt. eigenvalues -- 2.65294 2.67124 2.68824 2.70108 2.74554 Alpha virt. eigenvalues -- 2.76132 2.78198 2.78874 2.80754 2.83493 Alpha virt. eigenvalues -- 2.84131 2.84543 2.86779 2.89543 2.91111 Alpha virt. eigenvalues -- 2.91699 2.95140 3.00083 3.07305 3.10178 Alpha virt. eigenvalues -- 3.11541 3.13210 3.14486 3.15402 3.18005 Alpha virt. eigenvalues -- 3.19441 3.21895 3.23841 3.25266 3.26701 Alpha virt. eigenvalues -- 3.27637 3.28829 3.29796 3.31607 3.33288 Alpha virt. eigenvalues -- 3.34522 3.35051 3.36945 3.41113 3.44187 Alpha virt. eigenvalues -- 3.46652 3.46694 3.46910 3.48588 3.48853 Alpha virt. eigenvalues -- 3.50499 3.52006 3.52381 3.53794 3.58713 Alpha virt. eigenvalues -- 3.59700 3.60488 3.62314 3.63050 3.63157 Alpha virt. eigenvalues -- 3.65009 3.67528 3.72235 3.73249 3.74294 Alpha virt. eigenvalues -- 3.77482 3.79740 3.80239 3.82851 3.87416 Alpha virt. eigenvalues -- 3.89294 3.90729 3.94002 3.95976 3.96933 Alpha virt. eigenvalues -- 3.98468 4.05930 4.06877 4.18566 4.19971 Alpha virt. eigenvalues -- 4.20465 4.21542 4.27960 4.35340 4.35723 Alpha virt. eigenvalues -- 4.41021 4.59114 4.63491 4.79187 4.85902 Alpha virt. eigenvalues -- 4.98348 5.05373 5.06536 5.09000 5.12495 Alpha virt. eigenvalues -- 5.29917 5.32749 5.42690 5.55482 5.72735 Alpha virt. eigenvalues -- 6.08862 6.82689 6.90016 7.05433 7.23837 Alpha virt. eigenvalues -- 7.28431 23.67878 23.92438 23.95638 24.01602 Alpha virt. eigenvalues -- 24.07348 24.08887 24.13043 24.17598 24.23999 Alpha virt. eigenvalues -- 35.70104 50.03484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.670951 -0.145948 -0.078981 -0.075303 -0.019630 -0.010548 2 C -0.145948 4.916450 0.449606 -0.023966 -0.004920 0.009995 3 N -0.078981 0.449606 6.658589 0.001104 0.015576 0.060502 4 C -0.075303 -0.023966 0.001104 9.628471 0.881162 -0.590764 5 C -0.019630 -0.004920 0.015576 0.881162 6.237108 0.166677 6 C -0.010548 0.009995 0.060502 -0.590764 0.166677 6.765154 7 C 0.002913 0.004413 -0.015439 -0.443927 -0.194413 0.410031 8 C 0.017149 0.026100 0.024171 0.250700 -0.048263 0.057404 9 C 0.021187 -0.155898 -0.206333 -2.572853 -1.305760 -1.176246 10 C -0.016827 -0.007719 0.056183 -0.675390 -0.156968 0.032363 11 H 0.000516 0.000177 -0.000008 0.055611 -0.000401 -0.000286 12 H -0.005469 -0.000445 0.010530 -0.142430 -0.013865 0.001038 13 H 0.003747 0.002235 -0.006111 0.023946 0.008745 -0.001437 14 H 0.000013 -0.000077 -0.000409 0.010360 0.006327 0.021961 15 H -0.000008 -0.000032 0.000485 0.001587 0.010231 -0.046806 16 H 0.000134 0.001627 -0.000213 0.007467 -0.057338 0.430239 17 H -0.001737 -0.002531 -0.007276 -0.086805 0.418868 -0.016962 18 H 0.435491 -0.056964 0.003362 -0.005159 0.003233 0.000133 19 H 0.382129 -0.005106 -0.000211 -0.010846 0.002219 0.000223 20 H 0.401400 -0.054303 -0.003610 0.026265 0.002041 0.000688 21 O -0.013546 0.426627 0.002004 -0.341813 0.199167 0.076782 22 H 0.029665 -0.037550 0.372344 -0.038135 0.014687 -0.003712 7 8 9 10 11 12 1 C 0.002913 0.017149 0.021187 -0.016827 0.000516 -0.005469 2 C 0.004413 0.026100 -0.155898 -0.007719 0.000177 -0.000445 3 N -0.015439 0.024171 -0.206333 0.056183 -0.000008 0.010530 4 C -0.443927 0.250700 -2.572853 -0.675390 0.055611 -0.142430 5 C -0.194413 -0.048263 -1.305760 -0.156968 -0.000401 -0.013865 6 C 0.410031 0.057404 -1.176246 0.032363 -0.000286 0.001038 7 C 5.429976 0.325175 0.374257 -0.082155 0.013250 0.003564 8 C 0.325175 5.568149 -0.347349 -0.103635 -0.010423 0.001013 9 C 0.374257 -0.347349 10.695004 0.506452 -0.087412 0.059261 10 C -0.082155 -0.103635 0.506452 5.822357 0.396094 0.455404 11 H 0.013250 -0.010423 -0.087412 0.396094 0.528517 -0.019075 12 H 0.003564 0.001013 0.059261 0.455404 -0.019075 0.541859 13 H -0.004270 0.011789 -0.054741 0.371650 -0.020886 -0.041647 14 H -0.041774 0.402003 -0.064572 -0.000033 0.004977 0.000193 15 H 0.430832 -0.049220 -0.004592 0.001387 -0.000082 0.000013 16 H -0.057022 0.015592 0.000713 -0.000193 -0.000001 -0.000001 17 H 0.014642 0.007754 0.023109 0.000027 0.000021 -0.000018 18 H 0.000021 -0.000034 -0.003166 -0.001141 0.000000 -0.000019 19 H 0.000153 -0.000164 0.002093 -0.000683 0.000000 0.000013 20 H -0.000296 -0.000769 -0.012066 0.002320 -0.000010 0.000080 21 O 0.003717 0.010065 -0.084432 -0.006854 0.000013 -0.000129 22 H 0.002322 0.004171 -0.005409 -0.018622 -0.000113 -0.004208 13 14 15 16 17 18 1 C 0.003747 0.000013 -0.000008 0.000134 -0.001737 0.435491 2 C 0.002235 -0.000077 -0.000032 0.001627 -0.002531 -0.056964 3 N -0.006111 -0.000409 0.000485 -0.000213 -0.007276 0.003362 4 C 0.023946 0.010360 0.001587 0.007467 -0.086805 -0.005159 5 C 0.008745 0.006327 0.010231 -0.057338 0.418868 0.003233 6 C -0.001437 0.021961 -0.046806 0.430239 -0.016962 0.000133 7 C -0.004270 -0.041774 0.430832 -0.057022 0.014642 0.000021 8 C 0.011789 0.402003 -0.049220 0.015592 0.007754 -0.000034 9 C -0.054741 -0.064572 -0.004592 0.000713 0.023109 -0.003166 10 C 0.371650 -0.000033 0.001387 -0.000193 0.000027 -0.001141 11 H -0.020886 0.004977 -0.000082 -0.000001 0.000021 0.000000 12 H -0.041647 0.000193 0.000013 -0.000001 -0.000018 -0.000019 13 H 0.551093 0.000331 0.000014 -0.000003 0.000006 0.000011 14 H 0.000331 0.564784 -0.005388 -0.000414 0.000081 0.000000 15 H 0.000014 -0.005388 0.562874 -0.005050 -0.000348 -0.000000 16 H -0.000003 -0.000414 -0.005050 0.566128 -0.005297 -0.000000 17 H 0.000006 0.000081 -0.000348 -0.005297 0.522586 0.000031 18 H 0.000011 0.000000 -0.000000 -0.000000 0.000031 0.522232 19 H -0.000028 0.000000 -0.000000 0.000000 -0.000038 -0.026261 20 H 0.000002 0.000000 -0.000000 -0.000000 0.000024 -0.024710 21 O -0.000029 -0.000009 0.000011 -0.000054 -0.009537 0.000041 22 H 0.004669 -0.000072 0.000000 0.000024 -0.000221 -0.000296 19 20 21 22 1 C 0.382129 0.401400 -0.013546 0.029665 2 C -0.005106 -0.054303 0.426627 -0.037550 3 N -0.000211 -0.003610 0.002004 0.372344 4 C -0.010846 0.026265 -0.341813 -0.038135 5 C 0.002219 0.002041 0.199167 0.014687 6 C 0.000223 0.000688 0.076782 -0.003712 7 C 0.000153 -0.000296 0.003717 0.002322 8 C -0.000164 -0.000769 0.010065 0.004171 9 C 0.002093 -0.012066 -0.084432 -0.005409 10 C -0.000683 0.002320 -0.006854 -0.018622 11 H 0.000000 -0.000010 0.000013 -0.000113 12 H 0.000013 0.000080 -0.000129 -0.004208 13 H -0.000028 0.000002 -0.000029 0.004669 14 H 0.000000 0.000000 -0.000009 -0.000072 15 H -0.000000 -0.000000 0.000011 0.000000 16 H 0.000000 -0.000000 -0.000054 0.000024 17 H -0.000038 0.000024 -0.009537 -0.000221 18 H -0.026261 -0.024710 0.000041 -0.000296 19 H 0.524349 -0.024112 -0.000323 -0.000814 20 H -0.024112 0.535357 0.005419 0.006285 21 O -0.000323 0.005419 8.309817 0.007028 22 H -0.000814 0.006285 0.007028 0.414696 Mulliken charges: 1 1 C -0.597298 2 C 0.658229 3 N -0.335869 4 C 0.120715 5 C -0.164484 6 C -0.186428 7 C -0.175971 8 C -0.161377 9 C 0.398752 10 C -0.574017 11 H 0.139517 12 H 0.154338 13 H 0.150912 14 H 0.101718 15 H 0.104092 16 H 0.103661 17 H 0.143622 18 H 0.153195 19 H 0.157406 20 H 0.139994 21 O -0.583967 22 H 0.253261 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146704 2 C 0.658229 3 N -0.082608 4 C 0.120715 5 C -0.020862 6 C -0.082767 7 C -0.071879 8 C -0.059659 9 C 0.398752 10 C -0.129250 21 O -0.583967 Electronic spatial extent (au): = 1986.8328 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5222 Y= 5.6134 Z= 0.6993 Tot= 5.6808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7283 YY= -63.6102 ZZ= -69.2892 XY= -9.9528 XZ= -1.8659 YZ= -0.8729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8143 YY= 0.9324 ZZ= -4.7467 XY= -9.9528 XZ= -1.8659 YZ= -0.8729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4612 YYY= 14.6469 ZZZ= -0.1504 XYY= 15.8774 XXY= 27.4259 XXZ= 2.6859 XZZ= -13.8294 YZZ= 3.3893 YYZ= 2.5045 XYZ= 1.3241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1717.6349 YYYY= -729.5146 ZZZZ= -94.7467 XXXY= -60.8078 XXXZ= -11.9511 YYYX= -28.4513 YYYZ= -2.4956 ZZZX= -0.6533 ZZZY= 1.1074 XXYY= -447.0299 XXZZ= -338.4250 YYZZ= -148.8388 XXYZ= -6.0758 YYXZ= -4.7755 ZZXY= 5.3864 N-N= 5.798753578103D+02 E-N=-2.276285766865D+03 KE= 4.775717188360D+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 -0.002833061 0.003943246 0.000658874 2 6 -0.006995621 -0.000065556 0.005261289 3 7 -0.002155940 -0.000259010 -0.002711379 4 6 0.001362991 -0.000003062 0.000483841 5 6 0.000357874 0.000256415 -0.000445931 6 6 0.000517708 -0.000529684 0.000166632 7 6 -0.000702491 0.000404732 -0.000463661 8 6 0.000039969 -0.000444431 0.000395563 9 6 -0.000687555 0.000591923 -0.000249384 10 6 0.001326136 0.001723292 -0.001122961 11 1 -0.002169567 0.000201927 -0.000869935 12 1 0.000568041 0.000676068 0.000121587 13 1 -0.000486265 -0.002657189 0.001752747 14 1 -0.000900813 0.000213964 -0.000150362 15 1 -0.000206444 0.000032233 -0.000153007 16 1 0.000323862 0.000019763 -0.000104570 17 1 0.000710234 -0.000257228 0.000195288 18 1 0.000537064 0.000450111 0.000359266 19 1 0.001147858 -0.003698207 0.001414810 20 1 -0.000104072 -0.000296923 0.000433562 21 8 0.014876007 -0.000151992 -0.007948847 22 1 -0.004525914 -0.000150391 0.002976580 ------------------------------------------------------------------- Cartesian Forces: Max 0.014876007 RMS 0.002679825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016842625 RMS 0.002028468 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00527 0.00645 0.01162 0.01474 0.01515 Eigenvalues --- 0.01784 0.01870 0.02007 0.02051 0.02149 Eigenvalues --- 0.02167 0.02185 0.02202 0.02203 0.02210 Eigenvalues --- 0.06850 0.06978 0.07179 0.07546 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22001 0.22488 0.24471 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.30556 0.31439 Eigenvalues --- 0.33611 0.33795 0.34198 0.34482 0.34671 Eigenvalues --- 0.34853 0.35323 0.35517 0.35579 0.36123 Eigenvalues --- 0.41195 0.42275 0.43470 0.45197 0.45331 Eigenvalues --- 0.46352 0.46906 0.47104 0.50436 0.87613 RFO step: Lambda=-7.05096616D-04 EMin= 5.27265726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00846389 RMS(Int)= 0.00003196 Iteration 2 RMS(Cart)= 0.00007116 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86869 -0.00286 0.00000 -0.00934 -0.00934 2.85935 R2 2.06213 -0.00077 0.00000 -0.00222 -0.00222 2.05991 R3 2.07678 -0.00412 0.00000 -0.01215 -0.01215 2.06462 R4 2.05914 -0.00022 0.00000 -0.00064 -0.00064 2.05851 R5 2.59428 -0.00612 0.00000 -0.01212 -0.01212 2.58217 R6 2.34053 -0.01684 0.00000 -0.01921 -0.01921 2.32132 R7 2.67094 -0.00041 0.00000 -0.00094 -0.00094 2.67000 R8 1.91594 -0.00537 0.00000 -0.01182 -0.01182 1.90411 R9 2.64414 -0.00083 0.00000 -0.00188 -0.00188 2.64226 R10 2.67126 -0.00194 0.00000 -0.00448 -0.00448 2.66678 R11 2.62937 -0.00050 0.00000 -0.00108 -0.00108 2.62829 R12 2.03890 -0.00077 0.00000 -0.00212 -0.00212 2.03678 R13 2.62733 -0.00145 0.00000 -0.00303 -0.00304 2.62430 R14 2.04844 -0.00029 0.00000 -0.00081 -0.00081 2.04763 R15 2.63105 -0.00042 0.00000 -0.00084 -0.00084 2.63021 R16 2.04745 -0.00021 0.00000 -0.00059 -0.00059 2.04686 R17 2.63264 -0.00007 0.00000 -0.00013 -0.00013 2.63251 R18 2.05154 -0.00094 0.00000 -0.00264 -0.00264 2.04890 R19 2.85183 -0.00043 0.00000 -0.00135 -0.00135 2.85048 R20 2.06524 -0.00234 0.00000 -0.00676 -0.00676 2.05848 R21 2.06998 -0.00074 0.00000 -0.00217 -0.00217 2.06781 R22 2.07991 -0.00321 0.00000 -0.00952 -0.00952 2.07040 A1 1.89971 -0.00015 0.00000 -0.00173 -0.00174 1.89797 A2 1.89373 0.00004 0.00000 0.00108 0.00109 1.89482 A3 1.98681 -0.00048 0.00000 -0.00301 -0.00301 1.98379 A4 1.87899 0.00005 0.00000 0.00033 0.00033 1.87932 A5 1.90964 0.00011 0.00000 -0.00070 -0.00071 1.90893 A6 1.89203 0.00045 0.00000 0.00423 0.00423 1.89627 A7 1.99617 0.00287 0.00000 0.01144 0.01144 2.00761 A8 2.11754 -0.00033 0.00000 -0.00135 -0.00136 2.11618 A9 2.16944 -0.00254 0.00000 -0.01014 -0.01015 2.15929 A10 2.26413 0.00044 0.00000 0.00200 0.00200 2.26613 A11 2.01003 -0.00086 0.00000 -0.00499 -0.00499 2.00504 A12 2.00869 0.00042 0.00000 0.00302 0.00302 2.01171 A13 2.13766 -0.00025 0.00000 -0.00092 -0.00092 2.13674 A14 2.04862 0.00012 0.00000 0.00057 0.00057 2.04919 A15 2.09681 0.00013 0.00000 0.00036 0.00036 2.09717 A16 2.09540 0.00028 0.00000 0.00107 0.00106 2.09646 A17 2.08185 -0.00013 0.00000 -0.00046 -0.00047 2.08139 A18 2.10593 -0.00015 0.00000 -0.00060 -0.00060 2.10533 A19 2.10280 -0.00022 0.00000 -0.00100 -0.00101 2.10180 A20 2.07928 0.00027 0.00000 0.00151 0.00151 2.08079 A21 2.10110 -0.00005 0.00000 -0.00050 -0.00050 2.10060 A22 2.08090 -0.00007 0.00000 -0.00015 -0.00015 2.08075 A23 2.10630 -0.00012 0.00000 -0.00092 -0.00092 2.10538 A24 2.09598 0.00020 0.00000 0.00108 0.00108 2.09706 A25 2.12622 0.00010 0.00000 0.00061 0.00061 2.12683 A26 2.08806 -0.00011 0.00000 -0.00068 -0.00068 2.08738 A27 2.06888 0.00001 0.00000 0.00010 0.00009 2.06897 A28 2.06422 -0.00021 0.00000 -0.00086 -0.00086 2.06336 A29 2.12379 -0.00052 0.00000 -0.00208 -0.00208 2.12171 A30 2.09517 0.00074 0.00000 0.00294 0.00294 2.09812 A31 1.92779 -0.00019 0.00000 -0.00102 -0.00102 1.92677 A32 1.95064 0.00066 0.00000 0.00385 0.00386 1.95450 A33 1.95644 -0.00000 0.00000 0.00007 0.00007 1.95651 A34 1.87899 -0.00027 0.00000 -0.00189 -0.00189 1.87710 A35 1.86794 0.00018 0.00000 0.00154 0.00154 1.86948 A36 1.87820 -0.00040 0.00000 -0.00276 -0.00276 1.87544 D1 2.29650 -0.00009 0.00000 -0.00356 -0.00355 2.29296 D2 -0.85378 -0.00017 0.00000 -0.00995 -0.00995 -0.86373 D3 -1.94664 -0.00009 0.00000 -0.00351 -0.00351 -1.95015 D4 1.18626 -0.00017 0.00000 -0.00991 -0.00991 1.17635 D5 0.16148 0.00020 0.00000 0.00068 0.00069 0.16217 D6 -2.98880 0.00012 0.00000 -0.00571 -0.00572 -2.99452 D7 3.14009 -0.00023 0.00000 -0.01241 -0.01240 3.12770 D8 -0.03115 -0.00020 0.00000 -0.01090 -0.01089 -0.04203 D9 0.00748 -0.00016 0.00000 -0.00585 -0.00586 0.00162 D10 3.11943 -0.00012 0.00000 -0.00434 -0.00436 3.11507 D11 -0.19231 0.00013 0.00000 0.00794 0.00795 -0.18436 D12 2.96399 0.00011 0.00000 0.00742 0.00743 2.97141 D13 2.97891 0.00011 0.00000 0.00655 0.00654 2.98545 D14 -0.14798 0.00010 0.00000 0.00603 0.00602 -0.14195 D15 -3.12727 -0.00006 0.00000 -0.00280 -0.00280 -3.13007 D16 0.01337 0.00005 0.00000 0.00202 0.00202 0.01539 D17 -0.00078 -0.00005 0.00000 -0.00226 -0.00226 -0.00305 D18 3.13986 0.00006 0.00000 0.00256 0.00256 -3.14077 D19 3.12532 0.00005 0.00000 0.00253 0.00252 3.12784 D20 -0.01451 0.00002 0.00000 0.00094 0.00094 -0.01357 D21 -0.00193 0.00004 0.00000 0.00203 0.00203 0.00010 D22 3.14142 0.00001 0.00000 0.00044 0.00045 -3.14131 D23 -0.00022 0.00008 0.00000 0.00368 0.00368 0.00346 D24 -3.13981 -0.00001 0.00000 -0.00038 -0.00038 -3.14019 D25 -3.14085 -0.00002 0.00000 -0.00120 -0.00120 3.14113 D26 0.00274 -0.00012 0.00000 -0.00527 -0.00527 -0.00253 D27 0.00393 -0.00011 0.00000 -0.00484 -0.00484 -0.00090 D28 -3.14004 -0.00006 0.00000 -0.00236 -0.00236 3.14079 D29 -3.13969 -0.00002 0.00000 -0.00072 -0.00072 -3.14041 D30 -0.00048 0.00004 0.00000 0.00176 0.00175 0.00128 D31 -0.00682 0.00010 0.00000 0.00469 0.00470 -0.00213 D32 -3.14124 0.00001 0.00000 0.00038 0.00038 -3.14086 D33 3.13713 0.00005 0.00000 0.00224 0.00224 3.13937 D34 0.00272 -0.00005 0.00000 -0.00208 -0.00208 0.00064 D35 0.00578 -0.00007 0.00000 -0.00328 -0.00328 0.00250 D36 -3.13754 -0.00004 0.00000 -0.00173 -0.00173 -3.13926 D37 3.14027 0.00003 0.00000 0.00099 0.00099 3.14126 D38 -0.00305 0.00005 0.00000 0.00254 0.00254 -0.00051 D39 -3.10501 0.00003 0.00000 -0.00226 -0.00226 -3.10727 D40 -1.01350 -0.00001 0.00000 -0.00279 -0.00279 -1.01629 D41 1.09681 -0.00006 0.00000 -0.00357 -0.00357 1.09324 D42 0.03837 0.00001 0.00000 -0.00387 -0.00387 0.03450 D43 2.12989 -0.00003 0.00000 -0.00440 -0.00440 2.12549 D44 -2.04300 -0.00009 0.00000 -0.00518 -0.00517 -2.04817 Item Value Threshold Converged? Maximum Force 0.016843 0.000450 NO RMS Force 0.002028 0.000300 NO Maximum Displacement 0.046083 0.001800 NO RMS Displacement 0.008444 0.001200 NO Predicted change in Energy=-3.534208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003025 0.007010 0.003521 2 6 0 0.010667 -0.002849 1.516529 3 7 0 1.253970 -0.007548 2.083352 4 6 0 1.627579 -0.001643 3.445951 5 6 0 0.708364 0.227083 4.474425 6 6 0 1.131351 0.235795 5.799346 7 6 0 2.467339 0.022161 6.112458 8 6 0 3.378623 -0.201999 5.084572 9 6 0 2.988669 -0.220922 3.747336 10 6 0 4.007236 -0.470380 2.663091 11 1 0 4.989289 -0.650009 3.098842 12 1 0 3.751889 -1.342872 2.054066 13 1 0 4.106545 0.385276 1.986080 14 1 0 4.423065 -0.370177 5.322081 15 1 0 2.800517 0.028980 7.143073 16 1 0 0.406414 0.413213 6.584895 17 1 0 -0.327786 0.392091 4.227738 18 1 0 -0.689111 -0.764747 -0.345631 19 1 0 -0.388917 0.971609 -0.334569 20 1 0 0.977485 -0.151974 -0.443616 21 8 0 -1.033573 0.009641 2.163327 22 1 0 2.018534 -0.042316 1.427976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513101 0.000000 3 N 2.430214 1.366423 0.000000 4 C 3.809103 2.517355 1.412903 0.000000 5 C 4.532492 3.047754 2.463731 1.398225 0.000000 6 C 5.910223 4.433442 3.725972 2.416835 1.390831 7 C 6.589539 5.211375 4.207950 2.795715 2.412288 8 C 6.107070 4.910572 3.682294 2.406528 2.772485 9 C 4.797743 3.727272 2.413205 1.411199 2.434986 10 C 4.835639 4.183988 2.851454 2.548598 3.827525 11 H 5.910658 5.263954 3.923849 3.441214 4.581248 12 H 4.486234 4.010156 2.832587 2.872095 4.193560 13 H 4.578448 4.140934 2.881138 2.902792 4.214798 14 H 6.929619 5.838357 4.545771 3.386802 3.856714 15 H 7.670301 6.280308 5.290928 3.878844 3.396767 16 H 6.606597 5.100790 4.599922 3.393571 2.140070 17 H 4.254146 2.760649 2.694449 2.142352 1.077817 18 H 1.090060 2.130216 3.201386 4.508378 5.115624 19 H 1.092552 2.129742 3.082883 4.393837 4.988464 20 H 1.089315 2.190695 2.546148 3.946385 4.939964 21 O 2.393073 1.228390 2.289005 2.954147 2.902207 22 H 2.473500 2.010207 1.007614 2.055900 3.327158 6 7 8 9 10 6 C 0.000000 7 C 1.388719 0.000000 8 C 2.398498 1.391846 0.000000 9 C 2.805168 2.434065 1.393062 0.000000 10 C 4.313409 3.809464 2.516099 1.508409 0.000000 11 H 4.791769 3.986718 2.595782 2.146425 1.089300 12 H 4.835962 4.470339 3.259584 2.169894 1.094238 13 H 4.838918 4.454867 3.236575 2.172360 1.095606 14 H 3.380882 2.145575 1.084230 2.135320 2.693173 15 H 2.152786 1.083153 2.150577 3.410114 4.666452 16 H 1.083558 2.150240 3.385776 3.888690 5.396963 17 H 2.150225 3.391422 3.850270 3.406677 4.688752 18 H 6.486595 7.231135 6.808102 5.529394 5.585225 19 H 6.362198 7.115041 6.703641 5.430669 5.512845 20 H 6.256886 6.725481 6.027341 4.649054 4.351138 21 O 4.237769 5.277516 5.295842 4.329051 5.088216 22 H 4.469152 4.706374 3.904618 2.520416 2.379850 11 12 13 14 15 11 H 0.000000 12 H 1.761470 0.000000 13 H 1.757638 1.765474 0.000000 14 H 2.311213 3.475131 3.435083 0.000000 15 H 4.648392 5.355845 5.331720 2.471437 0.000000 16 H 5.855403 5.899530 5.902614 4.282743 2.488157 17 H 5.534588 4.937479 4.968740 4.934494 4.291539 18 H 6.642424 5.080872 5.455066 7.642840 8.299891 19 H 6.583544 5.311184 5.092973 7.546738 8.183897 20 H 5.375093 3.918415 3.997884 6.720335 7.804745 21 O 6.130677 4.974121 5.156873 6.316399 6.284782 22 H 3.462148 2.255649 2.203203 4.588389 5.768788 16 17 18 19 20 16 H 0.000000 17 H 2.468944 0.000000 18 H 7.114771 4.731230 0.000000 19 H 6.987370 4.599372 1.762149 0.000000 20 H 7.074287 4.880706 1.778380 1.772395 0.000000 21 O 4.667622 2.214993 2.648245 2.753261 3.296457 22 H 5.422200 3.678668 3.316464 3.151258 2.144450 21 22 21 O 0.000000 22 H 3.139873 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.537143 0.526677 0.075956 2 6 0 -2.268071 -0.289800 -0.034936 3 7 0 -1.109094 0.424358 0.082795 4 6 0 0.233041 -0.015515 0.044315 5 6 0 0.579604 -1.369596 0.081644 6 6 0 1.917544 -1.748556 0.054895 7 6 0 2.919288 -0.788616 -0.004808 8 6 0 2.568770 0.557944 -0.038688 9 6 0 1.238952 0.972349 -0.016926 10 6 0 0.901050 2.441846 -0.058111 11 1 0 1.809143 3.038089 -0.138331 12 1 0 0.265364 2.692199 -0.912853 13 1 0 0.378702 2.770212 0.847252 14 1 0 3.345863 1.312557 -0.086019 15 1 0 3.962320 -1.079986 -0.025037 16 1 0 2.169598 -2.802011 0.083139 17 1 0 -0.200516 -2.111887 0.127538 18 1 0 -4.195467 0.265154 -0.752564 19 1 0 -4.046416 0.253791 1.003234 20 1 0 -3.366259 1.602505 0.076013 21 8 0 -2.305500 -1.506236 -0.201741 22 1 0 -1.232877 1.418365 0.191944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0658866 0.7662745 0.5642762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0682339221 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.49D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 0.000077 -0.000824 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1617 544. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-14 for 1673 1631. Error on total polarization charges = 0.01663 SCF Done: E(RB3LYP) = -479.739994391 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0043 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 0.000082305 0.000363322 -0.000189109 2 6 -0.002169167 0.000819653 0.001675771 3 7 0.000624068 -0.000260378 -0.000421761 4 6 0.000079182 0.000070927 -0.000100854 5 6 -0.000263077 -0.000031718 0.000123578 6 6 0.000007936 0.000102731 0.000039694 7 6 0.000034159 -0.000082308 -0.000027486 8 6 0.000127179 0.000006828 0.000023654 9 6 -0.000021190 0.000013520 -0.000049664 10 6 0.000189962 0.000322629 0.000037817 11 1 0.000018290 -0.000101639 0.000019791 12 1 0.000006787 -0.000066292 -0.000005777 13 1 -0.000129174 -0.000126291 0.000045820 14 1 0.000041244 -0.000007166 0.000003530 15 1 0.000037684 -0.000032935 0.000016848 16 1 0.000000565 0.000021035 0.000008348 17 1 0.000132933 -0.000043592 0.000125740 18 1 0.000083999 -0.000159325 -0.000028497 19 1 0.000036668 -0.000201136 0.000154986 20 1 0.000067799 -0.000133170 -0.000222025 21 8 0.000711039 -0.000298406 -0.001318006 22 1 0.000300811 -0.000176291 0.000087605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169167 RMS 0.000426521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312590 RMS 0.000274771 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.49D-04 DEPred=-3.53D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 5.0454D-01 1.4919D-01 Trust test= 9.88D-01 RLast= 4.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.00645 0.01168 0.01474 0.01506 Eigenvalues --- 0.01783 0.01870 0.02007 0.02039 0.02148 Eigenvalues --- 0.02167 0.02185 0.02203 0.02206 0.02210 Eigenvalues --- 0.06854 0.06959 0.07171 0.07551 0.15959 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16131 Eigenvalues --- 0.21785 0.22002 0.22495 0.24469 0.24855 Eigenvalues --- 0.24997 0.25000 0.26413 0.30870 0.31438 Eigenvalues --- 0.33392 0.33691 0.34209 0.34518 0.34691 Eigenvalues --- 0.34892 0.35340 0.35518 0.35581 0.36096 Eigenvalues --- 0.41268 0.42279 0.43475 0.45204 0.45512 Eigenvalues --- 0.46442 0.46930 0.47111 0.52796 0.81352 RFO step: Lambda=-3.59001894D-05 EMin= 5.25933274D-03 Quartic linear search produced a step of -0.01852. Iteration 1 RMS(Cart)= 0.00641313 RMS(Int)= 0.00002598 Iteration 2 RMS(Cart)= 0.00005149 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85935 0.00029 0.00017 0.00027 0.00044 2.85979 R2 2.05991 0.00007 0.00004 0.00005 0.00009 2.06000 R3 2.06462 -0.00024 0.00023 -0.00155 -0.00133 2.06330 R4 2.05851 0.00018 0.00001 0.00045 0.00046 2.05897 R5 2.58217 0.00104 0.00022 0.00119 0.00141 2.58358 R6 2.32132 -0.00130 0.00036 -0.00279 -0.00244 2.31888 R7 2.67000 0.00033 0.00002 0.00067 0.00069 2.67069 R8 1.90411 0.00018 0.00022 -0.00044 -0.00022 1.90390 R9 2.64226 0.00029 0.00003 0.00053 0.00056 2.64282 R10 2.66678 0.00022 0.00008 0.00020 0.00028 2.66706 R11 2.62829 0.00012 0.00002 0.00020 0.00022 2.62850 R12 2.03678 -0.00016 0.00004 -0.00059 -0.00055 2.03623 R13 2.62430 0.00009 0.00006 -0.00003 0.00002 2.62432 R14 2.04763 0.00001 0.00001 -0.00003 -0.00001 2.04762 R15 2.63021 -0.00005 0.00002 -0.00020 -0.00018 2.63003 R16 2.04686 0.00003 0.00001 0.00003 0.00004 2.04691 R17 2.63251 0.00001 0.00000 -0.00001 -0.00000 2.63250 R18 2.04890 0.00004 0.00005 -0.00007 -0.00002 2.04887 R19 2.85048 -0.00002 0.00003 -0.00016 -0.00014 2.85034 R20 2.05848 0.00004 0.00013 -0.00035 -0.00023 2.05825 R21 2.06781 0.00005 0.00004 -0.00000 0.00004 2.06785 R22 2.07040 -0.00014 0.00018 -0.00107 -0.00090 2.06950 A1 1.89797 -0.00006 0.00003 -0.00076 -0.00073 1.89724 A2 1.89482 -0.00012 -0.00002 -0.00036 -0.00038 1.89444 A3 1.98379 0.00025 0.00006 0.00134 0.00139 1.98518 A4 1.87932 0.00008 -0.00001 0.00051 0.00051 1.87983 A5 1.90893 -0.00018 0.00001 -0.00168 -0.00167 1.90726 A6 1.89627 0.00002 -0.00008 0.00094 0.00086 1.89713 A7 2.00761 -0.00089 -0.00021 -0.00261 -0.00287 2.00474 A8 2.11618 -0.00042 0.00003 -0.00167 -0.00169 2.11449 A9 2.15929 0.00131 0.00019 0.00453 0.00467 2.16396 A10 2.26613 0.00070 -0.00004 0.00325 0.00321 2.26934 A11 2.00504 -0.00010 0.00009 -0.00037 -0.00028 2.00476 A12 2.01171 -0.00060 -0.00006 -0.00288 -0.00294 2.00877 A13 2.13674 0.00050 0.00002 0.00187 0.00188 2.13862 A14 2.04919 -0.00033 -0.00001 -0.00132 -0.00133 2.04786 A15 2.09717 -0.00017 -0.00001 -0.00057 -0.00058 2.09659 A16 2.09646 -0.00004 -0.00002 -0.00003 -0.00005 2.09641 A17 2.08139 0.00011 0.00001 0.00057 0.00057 2.08196 A18 2.10533 -0.00007 0.00001 -0.00053 -0.00052 2.10481 A19 2.10180 0.00007 0.00002 0.00022 0.00024 2.10204 A20 2.08079 -0.00003 -0.00003 -0.00003 -0.00006 2.08073 A21 2.10060 -0.00003 0.00001 -0.00018 -0.00018 2.10042 A22 2.08075 0.00003 0.00000 0.00001 0.00001 2.08076 A23 2.10538 0.00002 0.00002 0.00013 0.00014 2.10552 A24 2.09706 -0.00005 -0.00002 -0.00013 -0.00015 2.09690 A25 2.12683 -0.00004 -0.00001 -0.00020 -0.00021 2.12662 A26 2.08738 0.00002 0.00001 0.00009 0.00010 2.08748 A27 2.06897 0.00002 -0.00000 0.00011 0.00011 2.06908 A28 2.06336 0.00016 0.00002 0.00058 0.00059 2.06395 A29 2.12171 0.00006 0.00004 0.00010 0.00014 2.12185 A30 2.09812 -0.00022 -0.00005 -0.00068 -0.00073 2.09738 A31 1.92677 0.00002 0.00002 0.00020 0.00022 1.92700 A32 1.95450 -0.00002 -0.00007 -0.00014 -0.00021 1.95429 A33 1.95651 -0.00005 -0.00000 -0.00018 -0.00019 1.95632 A34 1.87710 -0.00004 0.00003 -0.00067 -0.00063 1.87647 A35 1.86948 0.00010 -0.00003 0.00121 0.00119 1.87066 A36 1.87544 0.00000 0.00005 -0.00040 -0.00035 1.87508 D1 2.29296 -0.00017 0.00007 -0.01537 -0.01529 2.27767 D2 -0.86373 0.00004 0.00018 0.00174 0.00190 -0.86183 D3 -1.95015 -0.00017 0.00006 -0.01537 -0.01529 -1.96544 D4 1.17635 0.00004 0.00018 0.00173 0.00190 1.17825 D5 0.16217 -0.00007 -0.00001 -0.01356 -0.01355 0.14862 D6 -2.99452 0.00015 0.00011 0.00354 0.00364 -2.99088 D7 3.12770 0.00004 0.00023 0.00519 0.00545 3.13314 D8 -0.04203 0.00003 0.00020 0.00484 0.00506 -0.03697 D9 0.00162 -0.00016 0.00011 -0.01232 -0.01223 -0.01062 D10 3.11507 -0.00017 0.00008 -0.01267 -0.01262 3.10246 D11 -0.18436 0.00005 -0.00015 0.00427 0.00412 -0.18024 D12 2.97141 0.00009 -0.00014 0.00595 0.00582 2.97723 D13 2.98545 0.00006 -0.00012 0.00459 0.00447 2.98992 D14 -0.14195 0.00009 -0.00011 0.00627 0.00616 -0.13579 D15 -3.13007 0.00004 0.00005 0.00177 0.00182 -3.12825 D16 0.01539 0.00003 -0.00004 0.00164 0.00160 0.01700 D17 -0.00305 0.00001 0.00004 0.00004 0.00008 -0.00297 D18 -3.14077 -0.00001 -0.00005 -0.00009 -0.00014 -3.14090 D19 3.12784 -0.00002 -0.00005 -0.00091 -0.00096 3.12689 D20 -0.01357 -0.00001 -0.00002 -0.00031 -0.00033 -0.01390 D21 0.00010 0.00001 -0.00004 0.00071 0.00067 0.00077 D22 -3.14131 0.00002 -0.00001 0.00131 0.00130 -3.14002 D23 0.00346 -0.00003 -0.00007 -0.00118 -0.00124 0.00222 D24 -3.14019 -0.00001 0.00001 -0.00062 -0.00061 -3.14080 D25 3.14113 -0.00002 0.00002 -0.00104 -0.00102 3.14011 D26 -0.00253 -0.00000 0.00010 -0.00048 -0.00039 -0.00291 D27 -0.00090 0.00004 0.00009 0.00153 0.00162 0.00072 D28 3.14079 0.00002 0.00004 0.00087 0.00091 -3.14149 D29 -3.14041 0.00002 0.00001 0.00097 0.00098 -3.13943 D30 0.00128 0.00000 -0.00003 0.00030 0.00027 0.00155 D31 -0.00213 -0.00002 -0.00009 -0.00077 -0.00086 -0.00298 D32 -3.14086 -0.00002 -0.00001 -0.00104 -0.00105 3.14128 D33 3.13937 -0.00001 -0.00004 -0.00011 -0.00015 3.13922 D34 0.00064 -0.00000 0.00004 -0.00038 -0.00034 0.00030 D35 0.00250 -0.00000 0.00006 -0.00034 -0.00028 0.00222 D36 -3.13926 -0.00001 0.00003 -0.00093 -0.00090 -3.14017 D37 3.14126 -0.00000 -0.00002 -0.00008 -0.00010 3.14117 D38 -0.00051 -0.00002 -0.00005 -0.00067 -0.00072 -0.00122 D39 -3.10727 0.00003 0.00004 -0.00271 -0.00266 -3.10994 D40 -1.01629 -0.00003 0.00005 -0.00350 -0.00345 -1.01974 D41 1.09324 -0.00008 0.00007 -0.00425 -0.00419 1.08905 D42 0.03450 0.00004 0.00007 -0.00209 -0.00202 0.03248 D43 2.12549 -0.00002 0.00008 -0.00289 -0.00281 2.12268 D44 -2.04817 -0.00007 0.00010 -0.00364 -0.00355 -2.05172 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.025341 0.001800 NO RMS Displacement 0.006423 0.001200 NO Predicted change in Energy=-1.805316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002729 0.007324 0.001592 2 6 0 0.007714 0.005441 1.514918 3 7 0 1.250011 -0.005881 2.085641 4 6 0 1.624186 -0.001591 3.448471 5 6 0 0.707399 0.227536 4.479426 6 6 0 1.133779 0.236223 5.803379 7 6 0 2.470180 0.020785 6.113537 8 6 0 3.379065 -0.203268 5.083637 9 6 0 2.985924 -0.221280 3.747324 10 6 0 4.002738 -0.469562 2.661268 11 1 0 4.985983 -0.647041 3.094907 12 1 0 3.748041 -1.343477 2.053975 13 1 0 4.097783 0.384944 1.982961 14 1 0 4.423983 -0.371885 5.318672 15 1 0 2.805734 0.026760 7.143411 16 1 0 0.410943 0.414483 6.590662 17 1 0 -0.329130 0.393045 4.235952 18 1 0 -0.675701 -0.771614 -0.346719 19 1 0 -0.388223 0.966718 -0.343160 20 1 0 0.986327 -0.148235 -0.440532 21 8 0 -1.040324 0.011430 2.153162 22 1 0 2.015983 -0.045428 1.432360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513336 0.000000 3 N 2.428817 1.367171 0.000000 4 C 3.809222 2.520249 1.413269 0.000000 5 C 4.538287 3.054045 2.465586 1.398522 0.000000 6 C 5.915438 4.439840 3.727425 2.417157 1.390945 7 C 6.591234 5.216442 4.208736 2.796209 2.412563 8 C 6.105012 4.913789 3.682364 2.407082 2.772808 9 C 4.793978 3.728911 2.412671 1.411350 2.434971 10 C 4.827149 4.183296 2.850237 2.548764 3.827650 11 H 5.901662 5.263579 3.922651 3.441409 4.581273 12 H 4.479320 4.012507 2.833782 2.873333 4.194806 13 H 4.564854 4.134217 2.876299 2.901002 4.213291 14 H 6.925506 5.840749 4.545387 3.387276 3.857024 15 H 7.672209 6.285642 5.291726 3.879361 3.397078 16 H 6.614247 5.108139 4.601733 3.393883 2.140129 17 H 4.264824 2.769066 2.697530 2.142734 1.077528 18 H 1.090107 2.129921 3.195480 4.503985 5.118881 19 H 1.091849 2.129148 3.086881 4.400440 5.000411 20 H 1.089559 2.192051 2.543884 3.943693 4.942165 21 O 2.391072 1.227099 2.291395 2.962702 2.917660 22 H 2.470440 2.010609 1.007498 2.054295 3.327387 6 7 8 9 10 6 C 0.000000 7 C 1.388732 0.000000 8 C 2.398435 1.391750 0.000000 9 C 2.804836 2.433834 1.393059 0.000000 10 C 4.312994 3.808850 2.515502 1.508335 0.000000 11 H 4.791185 3.985898 2.595027 2.146429 1.089180 12 H 4.836099 4.469249 3.258078 2.169697 1.094259 13 H 4.837668 4.454589 3.236779 2.171801 1.095133 14 H 3.380854 2.145542 1.084217 2.135376 2.692357 15 H 2.152903 1.083177 2.150416 3.409896 4.665700 16 H 1.083552 2.150140 3.385630 3.888353 5.396542 17 H 2.149773 3.391170 3.850308 3.406720 4.689222 18 H 6.489504 7.229064 6.800949 5.520105 5.570189 19 H 6.374171 7.124197 6.709057 5.433992 5.510900 20 H 6.257474 6.722069 6.020354 4.641322 4.338565 21 O 4.254567 5.292286 5.307050 4.336609 5.091365 22 H 4.468043 4.703625 3.900606 2.516102 2.374300 11 12 13 14 15 11 H 0.000000 12 H 1.760984 0.000000 13 H 1.757930 1.764881 0.000000 14 H 2.310127 3.472627 3.436010 0.000000 15 H 4.647352 5.354237 5.331785 2.471299 0.000000 16 H 5.854753 5.899846 5.901235 4.282619 2.488149 17 H 5.534817 4.939622 4.967253 4.934520 4.291253 18 H 6.626838 5.065556 5.436100 7.633035 8.298183 19 H 6.580776 5.309608 5.086605 7.550200 8.193511 20 H 5.361472 3.908738 3.979793 6.710881 7.801093 21 O 6.134887 4.977354 5.154476 6.326613 6.300395 22 H 3.456429 2.251969 2.195968 4.583498 5.765849 16 17 18 19 20 16 H 0.000000 17 H 2.468365 0.000000 18 H 7.121438 4.741036 0.000000 19 H 7.001536 4.615286 1.761946 0.000000 20 H 7.077105 4.888039 1.777566 1.772566 0.000000 21 O 4.686154 2.233706 2.644903 2.751260 3.295460 22 H 5.421784 3.681296 3.307209 3.155490 2.139740 21 22 21 O 0.000000 22 H 3.140668 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535162 0.530411 0.075047 2 6 0 -2.270045 -0.293535 -0.028755 3 7 0 -1.108891 0.419514 0.082769 4 6 0 0.234139 -0.018704 0.043243 5 6 0 0.585165 -1.371933 0.080890 6 6 0 1.924483 -1.746490 0.055133 7 6 0 2.923281 -0.783516 -0.005365 8 6 0 2.568702 0.561885 -0.039090 9 6 0 1.237543 0.971958 -0.017401 10 6 0 0.895994 2.440573 -0.057264 11 1 0 1.802511 3.039388 -0.134468 12 1 0 0.262329 2.690459 -0.913668 13 1 0 0.369552 2.765627 0.846348 14 1 0 3.343420 1.318940 -0.086053 15 1 0 3.967259 -1.071562 -0.025670 16 1 0 2.179956 -2.799093 0.084180 17 1 0 -0.191919 -2.117004 0.126440 18 1 0 -4.187862 0.275496 -0.760018 19 1 0 -4.052912 0.257089 0.996657 20 1 0 -3.359303 1.605677 0.078939 21 8 0 -2.315558 -1.507452 -0.202270 22 1 0 -1.230921 1.414100 0.187457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0666717 0.7649207 0.5635877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9017197502 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.14D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.45D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000031 -0.000359 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1150 1050. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1687 245. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -479.739998174 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0043 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 0.000267236 0.000516050 -0.000288507 2 6 -0.000602023 -0.001638539 0.000266342 3 7 0.000240997 0.000246628 0.000314430 4 6 -0.000000195 0.000188242 -0.000055787 5 6 0.000089211 -0.000148457 -0.000233874 6 6 -0.000109165 -0.000004376 -0.000011629 7 6 0.000039685 0.000008970 0.000006722 8 6 0.000015440 -0.000040304 -0.000001213 9 6 0.000011992 0.000028933 0.000017209 10 6 0.000015765 0.000008512 0.000076802 11 1 0.000085431 -0.000031251 0.000037733 12 1 -0.000003540 -0.000093418 -0.000021769 13 1 0.000009028 0.000109855 -0.000087391 14 1 0.000037333 -0.000013614 -0.000002310 15 1 0.000000970 -0.000006341 0.000006551 16 1 -0.000016322 0.000000650 -0.000000690 17 1 -0.000223325 0.000031199 -0.000057251 18 1 -0.000001729 -0.000102402 0.000048779 19 1 -0.000097643 0.000144002 -0.000164740 20 1 -0.000024314 0.000046263 -0.000071566 21 8 0.000110124 0.000748855 0.000359486 22 1 0.000155046 0.000000544 -0.000137326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638539 RMS 0.000270275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845367 RMS 0.000194954 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.78D-06 DEPred=-1.81D-05 R= 2.10D-01 Trust test= 2.10D-01 RLast= 3.61D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00475 0.00637 0.01355 0.01475 0.01760 Eigenvalues --- 0.01833 0.01944 0.02007 0.02146 0.02164 Eigenvalues --- 0.02185 0.02194 0.02203 0.02209 0.02384 Eigenvalues --- 0.06708 0.06967 0.07147 0.07554 0.15698 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.16093 Eigenvalues --- 0.21996 0.22491 0.22997 0.24368 0.24492 Eigenvalues --- 0.25000 0.25108 0.30083 0.31420 0.32698 Eigenvalues --- 0.33644 0.33921 0.34331 0.34540 0.34748 Eigenvalues --- 0.34874 0.35342 0.35519 0.35581 0.36701 Eigenvalues --- 0.41244 0.42461 0.44376 0.45261 0.45594 Eigenvalues --- 0.46447 0.46931 0.47118 0.51821 0.74739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.84894240D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81365 0.18635 Iteration 1 RMS(Cart)= 0.00521393 RMS(Int)= 0.00002010 Iteration 2 RMS(Cart)= 0.00004193 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85979 0.00048 -0.00008 0.00101 0.00093 2.86072 R2 2.06000 0.00006 -0.00002 0.00012 0.00011 2.06011 R3 2.06330 0.00021 0.00025 -0.00068 -0.00043 2.06287 R4 2.05897 0.00000 -0.00009 0.00029 0.00020 2.05917 R5 2.58358 0.00025 -0.00026 0.00099 0.00072 2.58430 R6 2.31888 0.00010 0.00045 -0.00176 -0.00131 2.31758 R7 2.67069 -0.00032 -0.00013 0.00002 -0.00011 2.67058 R8 1.90390 0.00021 0.00004 -0.00006 -0.00002 1.90388 R9 2.64282 -0.00016 -0.00010 0.00013 0.00002 2.64285 R10 2.66706 0.00012 -0.00005 0.00026 0.00021 2.66727 R11 2.62850 -0.00005 -0.00004 0.00006 0.00002 2.62853 R12 2.03623 0.00023 0.00010 -0.00002 0.00008 2.03631 R13 2.62432 0.00009 -0.00000 0.00008 0.00008 2.62440 R14 2.04762 0.00001 0.00000 -0.00000 0.00000 2.04762 R15 2.63003 0.00008 0.00003 -0.00003 0.00000 2.63003 R16 2.04691 0.00001 -0.00001 0.00003 0.00002 2.04693 R17 2.63250 0.00003 0.00000 0.00004 0.00004 2.63254 R18 2.04887 0.00004 0.00000 0.00000 0.00001 2.04888 R19 2.85034 0.00006 0.00003 0.00001 0.00003 2.85037 R20 2.05825 0.00010 0.00004 -0.00008 -0.00004 2.05821 R21 2.06785 0.00009 -0.00001 0.00013 0.00012 2.06797 R22 2.06950 0.00014 0.00017 -0.00047 -0.00031 2.06919 A1 1.89724 -0.00016 0.00014 -0.00113 -0.00099 1.89625 A2 1.89444 0.00017 0.00007 0.00044 0.00051 1.89495 A3 1.98518 0.00010 -0.00026 0.00120 0.00094 1.98612 A4 1.87983 -0.00001 -0.00009 0.00030 0.00020 1.88003 A5 1.90726 -0.00001 0.00031 -0.00128 -0.00097 1.90629 A6 1.89713 -0.00009 -0.00016 0.00046 0.00030 1.89742 A7 2.00474 0.00010 0.00054 -0.00145 -0.00095 2.00379 A8 2.11449 0.00037 0.00032 -0.00029 -0.00001 2.11448 A9 2.16396 -0.00046 -0.00087 0.00177 0.00087 2.16483 A10 2.26934 -0.00085 -0.00060 -0.00004 -0.00064 2.26870 A11 2.00476 0.00042 0.00005 0.00082 0.00087 2.00564 A12 2.00877 0.00042 0.00055 -0.00074 -0.00019 2.00858 A13 2.13862 -0.00074 -0.00035 -0.00043 -0.00078 2.13785 A14 2.04786 0.00059 0.00025 0.00049 0.00074 2.04859 A15 2.09659 0.00014 0.00011 -0.00006 0.00005 2.09664 A16 2.09641 -0.00000 0.00001 -0.00006 -0.00005 2.09636 A17 2.08196 -0.00001 -0.00011 0.00035 0.00025 2.08221 A18 2.10481 0.00001 0.00010 -0.00030 -0.00020 2.10461 A19 2.10204 -0.00004 -0.00004 0.00003 -0.00001 2.10202 A20 2.08073 0.00000 0.00001 -0.00002 -0.00001 2.08072 A21 2.10042 0.00004 0.00003 -0.00001 0.00002 2.10044 A22 2.08076 0.00003 -0.00000 0.00011 0.00010 2.08087 A23 2.10552 -0.00002 -0.00003 0.00001 -0.00001 2.10551 A24 2.09690 -0.00001 0.00003 -0.00012 -0.00009 2.09681 A25 2.12662 -0.00001 0.00004 -0.00011 -0.00007 2.12654 A26 2.08748 0.00001 -0.00002 0.00008 0.00006 2.08754 A27 2.06908 -0.00001 -0.00002 0.00003 0.00001 2.06910 A28 2.06395 -0.00013 -0.00011 0.00009 -0.00002 2.06393 A29 2.12185 0.00020 -0.00003 0.00049 0.00047 2.12232 A30 2.09738 -0.00007 0.00014 -0.00058 -0.00045 2.09694 A31 1.92700 -0.00001 -0.00004 0.00007 0.00003 1.92703 A32 1.95429 -0.00001 0.00004 -0.00012 -0.00008 1.95421 A33 1.95632 0.00001 0.00003 -0.00005 -0.00001 1.95631 A34 1.87647 -0.00002 0.00012 -0.00056 -0.00044 1.87603 A35 1.87066 0.00001 -0.00022 0.00082 0.00060 1.87126 A36 1.87508 0.00002 0.00007 -0.00015 -0.00008 1.87500 D1 2.27767 0.00019 0.00285 -0.00271 0.00013 2.27780 D2 -0.86183 -0.00032 -0.00035 -0.01584 -0.01619 -0.87801 D3 -1.96544 0.00018 0.00285 -0.00274 0.00011 -1.96533 D4 1.17825 -0.00032 -0.00035 -0.01586 -0.01621 1.16204 D5 0.14862 0.00025 0.00253 -0.00105 0.00147 0.15009 D6 -2.99088 -0.00026 -0.00068 -0.01417 -0.01485 -3.00573 D7 3.13314 -0.00028 -0.00101 -0.00969 -0.01071 3.12243 D8 -0.03697 -0.00020 -0.00094 -0.00748 -0.00843 -0.04540 D9 -0.01062 0.00024 0.00228 0.00385 0.00614 -0.00448 D10 3.10246 0.00032 0.00235 0.00607 0.00842 3.11088 D11 -0.18024 0.00016 -0.00077 0.00801 0.00724 -0.17300 D12 2.97723 0.00012 -0.00108 0.00792 0.00683 2.98406 D13 2.98992 0.00008 -0.00083 0.00577 0.00494 2.99486 D14 -0.13579 0.00004 -0.00115 0.00568 0.00453 -0.13126 D15 -3.12825 -0.00003 -0.00034 0.00031 -0.00003 -3.12828 D16 0.01700 -0.00003 -0.00030 0.00033 0.00003 0.01703 D17 -0.00297 0.00001 -0.00001 0.00040 0.00039 -0.00258 D18 -3.14090 0.00002 0.00003 0.00042 0.00045 -3.14045 D19 3.12689 0.00002 0.00018 0.00019 0.00037 3.12726 D20 -0.01390 0.00002 0.00006 0.00056 0.00062 -0.01328 D21 0.00077 -0.00001 -0.00013 0.00011 -0.00002 0.00076 D22 -3.14002 -0.00001 -0.00024 0.00048 0.00024 -3.13978 D23 0.00222 -0.00000 0.00023 -0.00085 -0.00062 0.00160 D24 -3.14080 -0.00000 0.00011 -0.00047 -0.00036 -3.14116 D25 3.14011 -0.00001 0.00019 -0.00087 -0.00068 3.13943 D26 -0.00291 -0.00001 0.00007 -0.00049 -0.00042 -0.00333 D27 0.00072 -0.00001 -0.00030 0.00076 0.00046 0.00118 D28 -3.14149 0.00000 -0.00017 0.00058 0.00041 -3.14108 D29 -3.13943 -0.00001 -0.00018 0.00038 0.00020 -3.13923 D30 0.00155 0.00000 -0.00005 0.00020 0.00015 0.00170 D31 -0.00298 0.00001 0.00016 -0.00024 -0.00008 -0.00306 D32 3.14128 0.00001 0.00019 -0.00043 -0.00024 3.14105 D33 3.13922 0.00000 0.00003 -0.00006 -0.00003 3.13919 D34 0.00030 -0.00000 0.00006 -0.00025 -0.00019 0.00011 D35 0.00222 -0.00000 0.00005 -0.00019 -0.00014 0.00208 D36 -3.14017 -0.00000 0.00017 -0.00056 -0.00039 -3.14055 D37 3.14117 0.00000 0.00002 -0.00000 0.00001 3.14118 D38 -0.00122 0.00000 0.00013 -0.00036 -0.00023 -0.00145 D39 -3.10994 0.00000 0.00050 -0.00238 -0.00188 -3.11182 D40 -1.01974 -0.00003 0.00064 -0.00312 -0.00248 -1.02221 D41 1.08905 -0.00001 0.00078 -0.00343 -0.00265 1.08640 D42 0.03248 0.00000 0.00038 -0.00200 -0.00163 0.03085 D43 2.12268 -0.00003 0.00052 -0.00275 -0.00222 2.12046 D44 -2.05172 -0.00001 0.00066 -0.00306 -0.00239 -2.05411 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.023095 0.001800 NO RMS Displacement 0.005209 0.001200 NO Predicted change in Energy=-1.426054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001266 0.011281 0.001957 2 6 0 0.006438 0.000774 1.515738 3 7 0 1.249694 -0.014014 2.085210 4 6 0 1.624618 -0.005955 3.447755 5 6 0 0.707080 0.223313 4.478026 6 6 0 1.133240 0.235966 5.802030 7 6 0 2.470017 0.023652 6.112904 8 6 0 3.379652 -0.200740 5.083736 9 6 0 2.986852 -0.222238 3.747353 10 6 0 4.004979 -0.470315 2.662457 11 1 0 4.988661 -0.642992 3.096990 12 1 0 3.753826 -1.347414 2.058168 13 1 0 4.096717 0.381991 1.981195 14 1 0 4.424867 -0.366703 5.319359 15 1 0 2.805338 0.032343 7.142846 16 1 0 0.409916 0.414608 6.588779 17 1 0 -0.329898 0.385797 4.234235 18 1 0 -0.677703 -0.765763 -0.349692 19 1 0 -0.389313 0.972372 -0.337733 20 1 0 0.984239 -0.143319 -0.442152 21 8 0 -1.040683 0.020430 2.153882 22 1 0 2.015323 -0.057650 1.431802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513826 0.000000 3 N 2.428818 1.367554 0.000000 4 C 3.809080 2.520167 1.413209 0.000000 5 C 4.536334 3.052143 2.465020 1.398535 0.000000 6 C 5.913771 4.438164 3.727036 2.417145 1.390956 7 C 6.590793 5.215715 4.208672 2.796175 2.412599 8 C 6.105974 4.914244 3.682763 2.407181 2.772967 9 C 4.795439 3.729974 2.413253 1.411459 2.435110 10 C 4.831140 4.186313 2.851845 2.549204 3.827996 11 H 5.906048 5.266624 3.924179 3.441749 4.581450 12 H 4.489516 4.019297 2.837140 2.874715 4.195898 13 H 4.563718 4.134290 2.876313 2.900443 4.212955 14 H 6.927183 5.841667 4.545968 3.387393 3.857188 15 H 7.671737 6.284838 5.291678 3.879338 3.397119 16 H 6.611799 5.105860 4.601204 3.393878 2.140135 17 H 4.261702 2.766151 2.696899 2.142931 1.077570 18 H 1.090162 2.129661 3.195112 4.505396 5.118863 19 H 1.091622 2.129783 3.087063 4.398063 4.995469 20 H 1.089665 2.193215 2.544553 3.944659 4.941599 21 O 2.390924 1.226408 2.291665 2.962876 2.915045 22 H 2.470957 2.011486 1.007489 2.054115 3.327150 6 7 8 9 10 6 C 0.000000 7 C 1.388774 0.000000 8 C 2.398546 1.391752 0.000000 9 C 2.804911 2.433806 1.393081 0.000000 10 C 4.313077 3.808634 2.515213 1.508351 0.000000 11 H 4.791042 3.985438 2.594544 2.146450 1.089158 12 H 4.836431 4.468654 3.257135 2.169704 1.094325 13 H 4.837592 4.454838 3.237209 2.171683 1.094970 14 H 3.380974 2.145583 1.084221 2.135406 2.691870 15 H 2.152943 1.083188 2.150371 3.409858 4.665371 16 H 1.083552 2.150191 3.385726 3.888428 5.396626 17 H 2.149698 3.391175 3.850511 3.406991 4.689837 18 H 6.490505 7.231629 6.804669 5.523600 5.575648 19 H 6.368450 7.119449 6.706237 5.432633 5.512920 20 H 6.257465 6.723405 6.023018 4.644205 4.344007 21 O 4.252221 5.291397 5.307761 4.338095 5.094918 22 H 4.468017 4.703836 3.901089 2.516493 2.375613 11 12 13 14 15 11 H 0.000000 12 H 1.760732 0.000000 13 H 1.758168 1.764750 0.000000 14 H 2.309356 3.470944 3.436796 0.000000 15 H 4.646712 5.353252 5.332219 2.471278 0.000000 16 H 5.854572 5.900245 5.901135 4.282721 2.488205 17 H 5.535233 4.941263 4.967003 4.934727 4.291230 18 H 6.633428 5.076865 5.435574 7.637644 8.301005 19 H 6.582501 5.318585 5.084332 7.547989 8.188316 20 H 5.367550 3.920721 3.979457 6.714375 7.802529 21 O 6.138613 4.986729 5.153001 6.327902 6.299348 22 H 3.457776 2.253490 2.197116 4.584159 5.766130 16 17 18 19 20 16 H 0.000000 17 H 2.468205 0.000000 18 H 7.121698 4.739140 0.000000 19 H 6.994744 4.609826 1.761939 0.000000 20 H 7.076378 4.886258 1.777087 1.772658 0.000000 21 O 4.682727 2.228582 2.649101 2.745655 3.296440 22 H 5.421695 3.681078 3.305682 3.158238 2.140602 21 22 21 O 0.000000 22 H 3.141125 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535167 0.531672 0.078691 2 6 0 -2.270194 -0.292234 -0.033966 3 7 0 -1.108846 0.421631 0.074984 4 6 0 0.233895 -0.017607 0.039245 5 6 0 0.582651 -1.371456 0.076173 6 6 0 1.921477 -1.748049 0.054288 7 6 0 2.921950 -0.786518 -0.002342 8 6 0 2.569675 0.559503 -0.035555 9 6 0 1.239083 0.971648 -0.017220 10 6 0 0.900616 2.441024 -0.055907 11 1 0 1.808621 3.038200 -0.127837 12 1 0 0.271837 2.693792 -0.915147 13 1 0 0.370076 2.765217 0.845418 14 1 0 3.345727 1.315391 -0.079284 15 1 0 3.965545 -1.076163 -0.020008 16 1 0 2.175233 -2.801075 0.083056 17 1 0 -0.195609 -2.115574 0.118092 18 1 0 -4.191080 0.279013 -0.754613 19 1 0 -4.048927 0.255536 1.001425 20 1 0 -3.360309 1.607201 0.084298 21 8 0 -2.316613 -1.507188 -0.194617 22 1 0 -1.230187 1.416651 0.176207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0661678 0.7649775 0.5634799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8948373872 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.46D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000034 0.000016 0.000436 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1630 265. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 7.84D-14 for 1672 1630. Error on total polarization charges = 0.01662 SCF Done: E(RB3LYP) = -479.740009450 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0043 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 0.000250705 -0.000464773 -0.000179920 2 6 0.000459686 0.000762896 -0.000545058 3 7 0.000114396 -0.000272396 0.000473233 4 6 -0.000045494 0.000097433 -0.000035883 5 6 0.000098188 -0.000128630 -0.000071660 6 6 -0.000043024 -0.000044015 -0.000016213 7 6 0.000024187 0.000031844 0.000048501 8 6 -0.000057883 -0.000026873 -0.000018045 9 6 0.000008347 0.000062092 0.000027861 10 6 -0.000107690 -0.000130244 0.000045577 11 1 0.000097292 0.000010331 0.000041064 12 1 -0.000015071 -0.000066868 -0.000023769 13 1 0.000053494 0.000179622 -0.000128882 14 1 0.000031388 -0.000014836 -0.000000693 15 1 -0.000003164 0.000002288 0.000005029 16 1 -0.000014504 -0.000010847 0.000003994 17 1 -0.000146290 0.000035926 -0.000066034 18 1 -0.000049803 -0.000072275 -0.000110360 19 1 -0.000138824 0.000241493 -0.000023726 20 1 -0.000049525 0.000039486 0.000039641 21 8 -0.000534518 -0.000153756 0.000762287 22 1 0.000068106 -0.000077896 -0.000226944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762896 RMS 0.000211702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849111 RMS 0.000151239 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-05 DEPred=-1.43D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 5.0454D-01 1.0523D-01 Trust test= 7.91D-01 RLast= 3.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00338 0.00635 0.01118 0.01475 0.01772 Eigenvalues --- 0.01880 0.02006 0.02078 0.02148 0.02169 Eigenvalues --- 0.02185 0.02203 0.02209 0.02215 0.03726 Eigenvalues --- 0.06859 0.06976 0.07148 0.07555 0.15728 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16062 0.16641 Eigenvalues --- 0.22003 0.22498 0.22778 0.24491 0.24536 Eigenvalues --- 0.25000 0.25090 0.30106 0.31423 0.32664 Eigenvalues --- 0.33678 0.34176 0.34492 0.34626 0.34812 Eigenvalues --- 0.35331 0.35517 0.35578 0.35674 0.38444 Eigenvalues --- 0.41379 0.42582 0.44915 0.45232 0.45881 Eigenvalues --- 0.46507 0.46965 0.47113 0.52310 0.83198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.76542313D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38799 0.19244 -0.58043 Iteration 1 RMS(Cart)= 0.00375737 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86072 0.00028 0.00062 0.00041 0.00103 2.86174 R2 2.06011 0.00012 0.00009 0.00018 0.00028 2.06038 R3 2.06287 0.00026 -0.00094 0.00109 0.00015 2.06302 R4 2.05917 -0.00006 0.00035 -0.00032 0.00003 2.05919 R5 2.58430 0.00008 0.00110 -0.00053 0.00058 2.58488 R6 2.31758 0.00085 -0.00192 0.00167 -0.00025 2.31733 R7 2.67058 -0.00021 0.00036 -0.00063 -0.00028 2.67030 R8 1.90388 0.00020 -0.00013 0.00038 0.00025 1.90413 R9 2.64285 -0.00009 0.00034 -0.00040 -0.00006 2.64279 R10 2.66727 -0.00002 0.00025 -0.00015 0.00009 2.66736 R11 2.62853 -0.00003 0.00013 -0.00014 -0.00001 2.62852 R12 2.03631 0.00016 -0.00029 0.00054 0.00026 2.03657 R13 2.62440 0.00003 0.00005 0.00004 0.00009 2.62449 R14 2.04762 0.00001 -0.00001 0.00003 0.00002 2.04764 R15 2.63003 0.00007 -0.00010 0.00018 0.00008 2.63011 R16 2.04693 0.00000 0.00003 -0.00001 0.00002 2.04695 R17 2.63254 0.00003 0.00001 0.00005 0.00006 2.63260 R18 2.04888 0.00003 -0.00001 0.00007 0.00005 2.04894 R19 2.85037 0.00006 -0.00007 0.00019 0.00012 2.85049 R20 2.05821 0.00010 -0.00015 0.00029 0.00014 2.05835 R21 2.06797 0.00007 0.00007 0.00011 0.00018 2.06816 R22 2.06919 0.00022 -0.00064 0.00082 0.00018 2.06937 A1 1.89625 0.00013 -0.00081 0.00087 0.00007 1.89631 A2 1.89495 -0.00011 -0.00002 -0.00028 -0.00031 1.89464 A3 1.98612 -0.00002 0.00117 -0.00069 0.00048 1.98660 A4 1.88003 -0.00002 0.00037 -0.00030 0.00007 1.88011 A5 1.90629 -0.00003 -0.00134 0.00074 -0.00061 1.90569 A6 1.89742 0.00004 0.00061 -0.00034 0.00027 1.89770 A7 2.00379 0.00019 -0.00204 0.00180 -0.00023 2.00356 A8 2.11448 0.00034 -0.00099 0.00166 0.00068 2.11515 A9 2.16483 -0.00053 0.00305 -0.00345 -0.00039 2.16443 A10 2.26870 -0.00050 0.00162 -0.00297 -0.00135 2.26735 A11 2.00564 0.00013 0.00018 0.00042 0.00060 2.00624 A12 2.00858 0.00037 -0.00178 0.00255 0.00077 2.00936 A13 2.13785 -0.00036 0.00079 -0.00182 -0.00103 2.13682 A14 2.04859 0.00028 -0.00049 0.00137 0.00089 2.04948 A15 2.09664 0.00009 -0.00032 0.00047 0.00015 2.09679 A16 2.09636 0.00001 -0.00005 0.00004 -0.00001 2.09635 A17 2.08221 -0.00004 0.00043 -0.00039 0.00004 2.08225 A18 2.10461 0.00002 -0.00038 0.00035 -0.00003 2.10458 A19 2.10202 -0.00003 0.00013 -0.00019 -0.00005 2.10197 A20 2.08072 0.00000 -0.00004 0.00003 -0.00001 2.08071 A21 2.10044 0.00002 -0.00009 0.00016 0.00007 2.10051 A22 2.08087 -0.00001 0.00005 -0.00001 0.00004 2.08090 A23 2.10551 -0.00000 0.00008 -0.00010 -0.00002 2.10549 A24 2.09681 0.00002 -0.00013 0.00011 -0.00002 2.09679 A25 2.12654 0.00002 -0.00015 0.00018 0.00003 2.12657 A26 2.08754 -0.00000 0.00008 -0.00007 0.00002 2.08756 A27 2.06910 -0.00002 0.00007 -0.00012 -0.00005 2.06905 A28 2.06393 -0.00008 0.00034 -0.00049 -0.00015 2.06378 A29 2.12232 0.00004 0.00026 0.00006 0.00033 2.12264 A30 2.09694 0.00004 -0.00060 0.00043 -0.00017 2.09676 A31 1.92703 -0.00002 0.00014 -0.00023 -0.00009 1.92694 A32 1.95421 -0.00001 -0.00015 0.00012 -0.00004 1.95417 A33 1.95631 0.00003 -0.00011 0.00020 0.00009 1.95640 A34 1.87603 0.00001 -0.00054 0.00030 -0.00024 1.87579 A35 1.87126 -0.00003 0.00092 -0.00072 0.00020 1.87146 A36 1.87500 0.00001 -0.00024 0.00031 0.00008 1.87508 D1 2.27780 -0.00010 -0.00882 -0.00090 -0.00972 2.26808 D2 -0.87801 0.00008 -0.00517 0.00021 -0.00497 -0.88298 D3 -1.96533 -0.00011 -0.00883 -0.00093 -0.00976 -1.97510 D4 1.16204 0.00008 -0.00519 0.00017 -0.00501 1.15703 D5 0.15009 -0.00014 -0.00730 -0.00202 -0.00931 0.14077 D6 -3.00573 0.00004 -0.00365 -0.00091 -0.00456 -3.01029 D7 3.12243 0.00013 -0.00099 0.00295 0.00196 3.12439 D8 -0.04540 0.00013 -0.00033 0.00335 0.00302 -0.04238 D9 -0.00448 -0.00007 -0.00472 0.00176 -0.00296 -0.00743 D10 3.11088 -0.00007 -0.00405 0.00216 -0.00190 3.10899 D11 -0.17300 0.00011 0.00520 0.00313 0.00833 -0.16467 D12 2.98406 0.00008 0.00603 0.00118 0.00721 2.99127 D13 2.99486 0.00011 0.00451 0.00276 0.00727 3.00213 D14 -0.13126 0.00008 0.00533 0.00081 0.00615 -0.12511 D15 -3.12828 -0.00003 0.00105 -0.00187 -0.00082 -3.12911 D16 0.01703 -0.00003 0.00094 -0.00165 -0.00070 0.01632 D17 -0.00258 0.00000 0.00020 0.00013 0.00033 -0.00224 D18 -3.14045 0.00001 0.00010 0.00036 0.00045 -3.14000 D19 3.12726 0.00002 -0.00041 0.00125 0.00084 3.12810 D20 -0.01328 0.00002 0.00005 0.00083 0.00088 -0.01240 D21 0.00076 -0.00001 0.00038 -0.00063 -0.00025 0.00051 D22 -3.13978 -0.00001 0.00085 -0.00105 -0.00020 -3.13998 D23 0.00160 0.00001 -0.00096 0.00084 -0.00012 0.00148 D24 -3.14116 0.00000 -0.00049 0.00037 -0.00012 -3.14128 D25 3.13943 0.00001 -0.00086 0.00061 -0.00024 3.13919 D26 -0.00333 -0.00000 -0.00039 0.00014 -0.00024 -0.00358 D27 0.00118 -0.00002 0.00112 -0.00129 -0.00018 0.00100 D28 -3.14108 -0.00001 0.00069 -0.00062 0.00007 -3.14101 D29 -3.13923 -0.00001 0.00064 -0.00082 -0.00017 -3.13941 D30 0.00170 -0.00000 0.00021 -0.00014 0.00007 0.00177 D31 -0.00306 0.00001 -0.00053 0.00079 0.00026 -0.00280 D32 3.14105 0.00001 -0.00070 0.00088 0.00018 3.14123 D33 3.13919 0.00000 -0.00010 0.00012 0.00002 3.13921 D34 0.00011 0.00000 -0.00027 0.00020 -0.00007 0.00005 D35 0.00208 0.00000 -0.00022 0.00017 -0.00005 0.00203 D36 -3.14055 0.00000 -0.00067 0.00058 -0.00009 -3.14065 D37 3.14118 0.00000 -0.00005 0.00008 0.00003 3.14121 D38 -0.00145 0.00000 -0.00050 0.00049 -0.00001 -0.00146 D39 -3.11182 -0.00001 -0.00228 0.00069 -0.00159 -3.11341 D40 -1.02221 -0.00001 -0.00296 0.00099 -0.00198 -1.02419 D41 1.08640 0.00002 -0.00346 0.00162 -0.00184 1.08456 D42 0.03085 -0.00001 -0.00181 0.00026 -0.00154 0.02931 D43 2.12046 -0.00002 -0.00249 0.00056 -0.00193 2.11852 D44 -2.05411 0.00001 -0.00299 0.00119 -0.00180 -2.05591 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.021954 0.001800 NO RMS Displacement 0.003758 0.001200 NO Predicted change in Energy=-4.839597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000901 0.011314 0.002435 2 6 0 0.006310 0.006884 1.516782 3 7 0 1.250621 -0.015025 2.084451 4 6 0 1.625884 -0.006376 3.446747 5 6 0 0.707315 0.221922 4.476270 6 6 0 1.132344 0.234523 5.800633 7 6 0 2.469051 0.022958 6.112527 8 6 0 3.379671 -0.200829 5.084043 9 6 0 2.988040 -0.222159 3.747280 10 6 0 4.007467 -0.469483 2.663343 11 1 0 4.991114 -0.640233 3.098907 12 1 0 3.758352 -1.347783 2.059777 13 1 0 4.098265 0.382347 1.981208 14 1 0 4.424796 -0.366370 5.320491 15 1 0 2.803522 0.031538 7.142758 16 1 0 0.408225 0.412524 6.586811 17 1 0 -0.329733 0.383618 4.231656 18 1 0 -0.678741 -0.768675 -0.345304 19 1 0 -0.394107 0.970346 -0.340286 20 1 0 0.981547 -0.143322 -0.442855 21 8 0 -1.039335 0.032048 2.156896 22 1 0 2.015419 -0.064344 1.430273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514370 0.000000 3 N 2.429359 1.367858 0.000000 4 C 3.809202 2.519516 1.413063 0.000000 5 C 4.534438 3.048970 2.464169 1.398502 0.000000 6 C 5.912120 4.435218 3.726430 2.417105 1.390952 7 C 6.590449 5.214041 4.208494 2.796100 2.412600 8 C 6.107046 4.914068 3.683061 2.407139 2.773011 9 C 4.797097 3.730723 2.413821 1.411507 2.435229 10 C 4.835144 4.189366 2.853393 2.549535 3.828283 11 H 5.910403 5.269739 3.925722 3.442025 4.581634 12 H 4.495751 4.025889 2.839994 2.875844 4.196694 13 H 4.566877 4.135306 2.877089 2.900272 4.213029 14 H 6.929008 5.842135 4.546514 3.387392 3.857261 15 H 7.671337 6.283042 5.291517 3.879274 3.397130 16 H 6.609263 5.102085 4.600400 3.393843 2.140132 17 H 4.258291 2.761412 2.695723 2.143039 1.077706 18 H 1.090308 2.130294 3.192825 4.502449 5.113708 19 H 1.091701 2.130093 3.091187 4.401814 4.997248 20 H 1.089679 2.194043 2.544825 3.944988 4.940284 21 O 2.391751 1.226276 2.291585 2.961180 2.909697 22 H 2.471840 2.012232 1.007620 2.054571 3.327339 6 7 8 9 10 6 C 0.000000 7 C 1.388821 0.000000 8 C 2.398647 1.391793 0.000000 9 C 2.805071 2.433891 1.393113 0.000000 10 C 4.313299 3.808687 2.515173 1.508417 0.000000 11 H 4.791098 3.985289 2.594338 2.146504 1.089234 12 H 4.836694 4.468335 3.256546 2.169810 1.094422 13 H 4.838031 4.455479 3.237910 2.171874 1.095065 14 H 3.381102 2.145656 1.084250 2.135429 2.691696 15 H 2.152984 1.083199 2.150407 3.409938 4.665369 16 H 1.083563 2.150281 3.385853 3.888599 5.396859 17 H 2.149788 3.391304 3.850691 3.407228 4.690277 18 H 6.485290 7.227646 6.802277 5.522066 5.576919 19 H 6.370430 7.122782 6.710917 5.437756 5.519851 20 H 6.256729 6.724088 6.025024 4.646446 4.348683 21 O 4.246647 5.287332 5.305661 4.337476 5.096885 22 H 4.468690 4.704987 3.902543 2.517820 2.377573 11 12 13 14 15 11 H 0.000000 12 H 1.760716 0.000000 13 H 1.758437 1.764954 0.000000 14 H 2.308928 3.469809 3.437733 0.000000 15 H 4.646457 5.352656 5.333013 2.471340 0.000000 16 H 5.854625 5.900514 5.901600 4.282883 2.488308 17 H 5.535594 4.942392 4.967060 4.934936 4.291359 18 H 6.635235 5.080115 5.436662 7.636044 8.296841 19 H 6.589584 5.327001 5.090824 7.553346 8.191590 20 H 5.372860 3.927408 3.983258 6.717281 7.803313 21 O 6.140493 4.993111 5.152525 6.326437 6.294949 22 H 3.459876 2.254175 2.200297 4.585859 5.767390 16 17 18 19 20 16 H 0.000000 17 H 2.468233 0.000000 18 H 7.115542 4.732668 0.000000 19 H 6.995683 4.609886 1.762168 0.000000 20 H 7.074876 4.883459 1.776834 1.772908 0.000000 21 O 4.675932 2.220758 2.651827 2.744566 3.297487 22 H 5.422209 3.680782 3.302614 3.164061 2.140967 21 22 21 O 0.000000 22 H 3.141464 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535787 0.532476 0.074737 2 6 0 -2.269901 -0.291918 -0.031198 3 7 0 -1.108860 0.423825 0.072391 4 6 0 0.233520 -0.016162 0.038098 5 6 0 0.579959 -1.370615 0.073366 6 6 0 1.918169 -1.749412 0.052095 7 6 0 2.920274 -0.789393 -0.002417 8 6 0 2.570234 0.557285 -0.034340 9 6 0 1.240293 0.971655 -0.016470 10 6 0 0.904567 2.441768 -0.053604 11 1 0 1.813928 3.037367 -0.122564 12 1 0 0.278445 2.697078 -0.914155 13 1 0 0.372321 2.765571 0.846970 14 1 0 3.347572 1.311977 -0.076584 15 1 0 3.963418 -1.080724 -0.019668 16 1 0 2.170132 -2.802912 0.079670 17 1 0 -0.199657 -2.113612 0.113422 18 1 0 -4.187297 0.280126 -0.762298 19 1 0 -4.054470 0.255951 0.994690 20 1 0 -3.361325 1.608079 0.081178 21 8 0 -2.314819 -1.507403 -0.187188 22 1 0 -1.230473 1.419451 0.168499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653986 0.7653369 0.5635166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9078064370 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.45D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000057 0.000338 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9072363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1087 369. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1456 1062. Error on total polarization charges = 0.01662 SCF Done: E(RB3LYP) = -479.740014878 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0043 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 0.000111644 -0.000272606 0.000009175 2 6 0.000885589 0.000087983 -0.000808372 3 7 0.000029310 -0.000141824 0.000341701 4 6 -0.000070500 0.000066839 -0.000041007 5 6 0.000019740 -0.000083476 0.000127224 6 6 0.000039436 -0.000036886 -0.000016543 7 6 0.000005914 0.000015871 0.000057825 8 6 -0.000085088 -0.000019914 -0.000022447 9 6 0.000011643 0.000090319 0.000015805 10 6 -0.000135954 -0.000134339 -0.000006614 11 1 0.000053237 0.000027331 0.000017913 12 1 -0.000007058 -0.000017876 -0.000010945 13 1 0.000041116 0.000121957 -0.000083020 14 1 0.000013269 -0.000008579 -0.000001356 15 1 0.000000261 0.000005346 -0.000000373 16 1 -0.000004529 -0.000015383 0.000005995 17 1 0.000018327 0.000024000 -0.000021729 18 1 -0.000041925 -0.000012357 -0.000039690 19 1 -0.000117173 0.000167855 -0.000051392 20 1 -0.000037927 0.000074205 0.000115648 21 8 -0.000702249 0.000093515 0.000565757 22 1 -0.000027085 -0.000031979 -0.000153555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885589 RMS 0.000202645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894342 RMS 0.000108067 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.43D-06 DEPred=-4.84D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4418D-02 Trust test= 1.12D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00160 0.00637 0.00986 0.01475 0.01773 Eigenvalues --- 0.01877 0.02007 0.02081 0.02152 0.02169 Eigenvalues --- 0.02185 0.02203 0.02209 0.02217 0.04027 Eigenvalues --- 0.06881 0.06971 0.07181 0.07556 0.15955 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16448 0.16617 Eigenvalues --- 0.21999 0.22497 0.23169 0.24491 0.24929 Eigenvalues --- 0.25000 0.27909 0.30750 0.31437 0.33560 Eigenvalues --- 0.33752 0.34177 0.34509 0.34631 0.34982 Eigenvalues --- 0.35343 0.35518 0.35582 0.35770 0.40856 Eigenvalues --- 0.41391 0.42826 0.45056 0.45522 0.46413 Eigenvalues --- 0.46927 0.47106 0.52387 0.54917 0.89134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.09553486D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.48319 -0.48198 -0.03484 Iteration 1 RMS(Cart)= 0.00912106 RMS(Int)= 0.00006033 Iteration 2 RMS(Cart)= 0.00008808 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 -0.00003 0.00255 -0.00103 0.00152 2.86326 R2 2.06038 0.00005 0.00061 -0.00004 0.00057 2.06096 R3 2.06302 0.00020 0.00003 0.00027 0.00030 2.06332 R4 2.05919 -0.00009 0.00017 -0.00029 -0.00011 2.05908 R5 2.58488 -0.00001 0.00157 -0.00030 0.00127 2.58615 R6 2.31733 0.00089 -0.00126 0.00089 -0.00037 2.31695 R7 2.67030 -0.00000 -0.00058 0.00040 -0.00018 2.67012 R8 1.90413 0.00008 0.00048 -0.00014 0.00034 1.90446 R9 2.64279 0.00004 -0.00009 0.00031 0.00021 2.64300 R10 2.66736 -0.00010 0.00030 -0.00040 -0.00010 2.66726 R11 2.62852 0.00001 0.00000 0.00008 0.00008 2.62860 R12 2.03657 -0.00001 0.00054 -0.00042 0.00012 2.03669 R13 2.62449 -0.00002 0.00022 -0.00017 0.00005 2.62454 R14 2.04764 0.00001 0.00004 -0.00000 0.00004 2.04767 R15 2.63011 0.00001 0.00015 -0.00009 0.00007 2.63017 R16 2.04695 -0.00000 0.00005 -0.00002 0.00004 2.04699 R17 2.63260 0.00000 0.00014 -0.00005 0.00009 2.63269 R18 2.04894 0.00001 0.00011 -0.00003 0.00008 2.04902 R19 2.85049 0.00002 0.00026 -0.00006 0.00020 2.85070 R20 2.05835 0.00005 0.00026 -0.00004 0.00022 2.05857 R21 2.06816 0.00002 0.00044 -0.00009 0.00034 2.06850 R22 2.06937 0.00015 0.00017 0.00016 0.00033 2.06970 A1 1.89631 0.00007 -0.00041 0.00052 0.00011 1.89643 A2 1.89464 -0.00001 -0.00036 -0.00002 -0.00038 1.89426 A3 1.98660 -0.00013 0.00150 -0.00128 0.00022 1.98683 A4 1.88011 -0.00003 0.00027 -0.00019 0.00007 1.88018 A5 1.90569 0.00006 -0.00177 0.00089 -0.00088 1.90480 A6 1.89770 0.00004 0.00073 0.00011 0.00085 1.89854 A7 2.00356 0.00011 -0.00105 0.00028 -0.00078 2.00277 A8 2.11515 0.00007 0.00129 -0.00060 0.00067 2.11583 A9 2.16443 -0.00019 -0.00017 0.00032 0.00013 2.16456 A10 2.26735 0.00013 -0.00292 0.00290 -0.00002 2.26733 A11 2.00624 -0.00019 0.00164 -0.00222 -0.00059 2.00565 A12 2.00936 0.00006 0.00134 -0.00067 0.00067 2.01002 A13 2.13682 0.00022 -0.00239 0.00267 0.00028 2.13710 A14 2.04948 -0.00019 0.00211 -0.00222 -0.00011 2.04937 A15 2.09679 -0.00003 0.00031 -0.00045 -0.00014 2.09665 A16 2.09635 0.00002 -0.00005 0.00011 0.00007 2.09642 A17 2.08225 -0.00003 0.00023 -0.00018 0.00006 2.08230 A18 2.10458 0.00002 -0.00018 0.00006 -0.00012 2.10445 A19 2.10197 0.00001 -0.00010 0.00017 0.00007 2.10204 A20 2.08071 -0.00001 -0.00003 -0.00004 -0.00007 2.08064 A21 2.10051 -0.00000 0.00014 -0.00013 0.00000 2.10051 A22 2.08090 -0.00005 0.00013 -0.00031 -0.00019 2.08072 A23 2.10549 0.00002 -0.00004 0.00014 0.00010 2.10560 A24 2.09679 0.00003 -0.00009 0.00017 0.00008 2.09687 A25 2.12657 0.00003 0.00002 0.00013 0.00014 2.12672 A26 2.08756 -0.00001 0.00007 -0.00008 -0.00001 2.08755 A27 2.06905 -0.00002 -0.00009 -0.00005 -0.00013 2.06892 A28 2.06378 0.00002 -0.00030 0.00035 0.00005 2.06383 A29 2.12264 -0.00011 0.00090 -0.00091 -0.00001 2.12264 A30 2.09676 0.00009 -0.00060 0.00056 -0.00005 2.09672 A31 1.92694 -0.00001 -0.00015 -0.00006 -0.00021 1.92673 A32 1.95417 0.00000 -0.00012 0.00019 0.00007 1.95424 A33 1.95640 0.00001 0.00016 -0.00005 0.00011 1.95651 A34 1.87579 0.00001 -0.00074 0.00026 -0.00048 1.87531 A35 1.87146 -0.00003 0.00075 -0.00036 0.00039 1.87186 A36 1.87508 0.00001 0.00010 0.00001 0.00011 1.87519 D1 2.26808 -0.00002 -0.01990 -0.00316 -0.02307 2.24502 D2 -0.88298 -0.00001 -0.01823 -0.00304 -0.02127 -0.90425 D3 -1.97510 -0.00002 -0.02001 -0.00311 -0.02312 -1.99822 D4 1.15703 -0.00001 -0.01834 -0.00299 -0.02133 1.13570 D5 0.14077 -0.00006 -0.01834 -0.00383 -0.02217 0.11861 D6 -3.01029 -0.00005 -0.01667 -0.00370 -0.02037 -3.03066 D7 3.12439 0.00004 -0.00143 0.00191 0.00048 3.12487 D8 -0.04238 0.00005 0.00186 0.00194 0.00380 -0.03858 D9 -0.00743 0.00003 -0.00317 0.00179 -0.00137 -0.00880 D10 3.10899 0.00004 0.00012 0.00182 0.00194 3.11093 D11 -0.16467 0.00009 0.02054 0.00238 0.02293 -0.14175 D12 2.99127 0.00008 0.01815 0.00270 0.02085 3.01212 D13 3.00213 0.00008 0.01725 0.00238 0.01962 3.02175 D14 -0.12511 0.00007 0.01485 0.00269 0.01754 -0.10757 D15 -3.12911 -0.00002 -0.00160 -0.00037 -0.00197 -3.13108 D16 0.01632 -0.00002 -0.00133 -0.00060 -0.00194 0.01439 D17 -0.00224 -0.00001 0.00087 -0.00070 0.00017 -0.00208 D18 -3.14000 -0.00001 0.00114 -0.00094 0.00020 -3.13980 D19 3.12810 0.00002 0.00183 0.00033 0.00216 3.13026 D20 -0.01240 0.00001 0.00207 -0.00002 0.00205 -0.01035 D21 0.00051 0.00000 -0.00048 0.00061 0.00013 0.00064 D22 -3.13998 -0.00000 -0.00024 0.00026 0.00002 -3.13997 D23 0.00148 0.00001 -0.00060 0.00047 -0.00012 0.00136 D24 -3.14128 0.00001 -0.00045 0.00033 -0.00012 -3.14140 D25 3.13919 0.00001 -0.00087 0.00071 -0.00015 3.13903 D26 -0.00358 0.00001 -0.00072 0.00056 -0.00015 -0.00373 D27 0.00100 -0.00001 -0.00006 -0.00016 -0.00022 0.00079 D28 -3.14101 -0.00001 0.00039 -0.00036 0.00003 -3.14098 D29 -3.13941 -0.00001 -0.00021 -0.00001 -0.00022 -3.13963 D30 0.00177 -0.00000 0.00023 -0.00021 0.00003 0.00180 D31 -0.00280 0.00001 0.00045 0.00008 0.00053 -0.00227 D32 3.14123 0.00000 0.00020 -0.00008 0.00013 3.14135 D33 3.13921 0.00000 0.00001 0.00028 0.00029 3.13949 D34 0.00005 0.00000 -0.00024 0.00012 -0.00012 -0.00007 D35 0.00203 -0.00000 -0.00018 -0.00030 -0.00048 0.00154 D36 -3.14065 0.00000 -0.00042 0.00004 -0.00037 -3.14102 D37 3.14121 -0.00000 0.00006 -0.00015 -0.00008 3.14113 D38 -0.00146 0.00000 -0.00017 0.00020 0.00003 -0.00144 D39 -3.11341 -0.00002 -0.00424 -0.00019 -0.00443 -3.11784 D40 -1.02419 -0.00000 -0.00535 0.00022 -0.00514 -1.02933 D41 1.08456 0.00002 -0.00520 0.00034 -0.00486 1.07970 D42 0.02931 -0.00002 -0.00400 -0.00055 -0.00455 0.02476 D43 2.11852 -0.00001 -0.00511 -0.00014 -0.00525 2.11327 D44 -2.05591 0.00001 -0.00496 -0.00002 -0.00498 -2.06089 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.065294 0.001800 NO RMS Displacement 0.009123 0.001200 NO Predicted change in Energy=-5.496173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000738 0.011504 0.001752 2 6 0 0.005575 0.019008 1.516894 3 7 0 1.250020 -0.021306 2.084877 4 6 0 1.625632 -0.009271 3.446952 5 6 0 0.706702 0.216876 4.476782 6 6 0 1.131968 0.230621 5.801103 7 6 0 2.469227 0.022205 6.112861 8 6 0 3.380023 -0.199838 5.084108 9 6 0 2.988262 -0.221884 3.747344 10 6 0 4.008229 -0.466814 2.663222 11 1 0 4.993173 -0.630838 3.098731 12 1 0 3.763868 -1.348802 2.062770 13 1 0 4.093562 0.383381 1.978069 14 1 0 4.425621 -0.363059 5.320273 15 1 0 2.803913 0.031650 7.143035 16 1 0 0.407520 0.407038 6.587361 17 1 0 -0.330877 0.376013 4.232470 18 1 0 -0.674883 -0.774536 -0.340448 19 1 0 -0.398364 0.966210 -0.348380 20 1 0 0.982402 -0.142901 -0.441939 21 8 0 -1.039260 0.066599 2.156677 22 1 0 2.013551 -0.086431 1.430328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515173 0.000000 3 N 2.429996 1.368530 0.000000 4 C 3.809845 2.520022 1.412968 0.000000 5 C 4.535255 3.048224 2.464373 1.398615 0.000000 6 C 5.912995 4.434861 3.726626 2.417288 1.390995 7 C 6.591395 5.214643 4.208683 2.796375 2.412705 8 C 6.107745 4.915263 3.682957 2.407173 2.772931 9 C 4.797713 3.732206 2.413610 1.411453 2.435182 10 C 4.835704 4.191817 2.853187 2.549577 3.828382 11 H 5.911262 5.272631 3.925636 3.442082 4.581646 12 H 4.502276 4.036539 2.842915 2.877908 4.198222 13 H 4.561515 4.130023 2.874180 2.898702 4.212139 14 H 6.929619 5.843670 4.546320 3.387393 3.857222 15 H 7.672314 6.283655 5.291725 3.879568 3.397280 16 H 6.610095 5.101153 4.600613 3.394006 2.140144 17 H 4.259206 2.759531 2.696156 2.143225 1.077767 18 H 1.090610 2.131303 3.186661 4.496933 5.108559 19 H 1.091862 2.130635 3.100500 4.410518 5.006481 20 H 1.089618 2.194865 2.543856 3.943992 4.939561 21 O 2.392752 1.226078 2.292092 2.961793 2.907550 22 H 2.471393 2.012605 1.007797 2.055044 3.328773 6 7 8 9 10 6 C 0.000000 7 C 1.388845 0.000000 8 C 2.398568 1.391828 0.000000 9 C 2.805088 2.434060 1.393162 0.000000 10 C 4.313419 3.808894 2.515274 1.508523 0.000000 11 H 4.791016 3.985191 2.594173 2.146534 1.089351 12 H 4.837004 4.467549 3.255140 2.170092 1.094605 13 H 4.838385 4.457064 3.239870 2.172180 1.095238 14 H 3.381095 2.145717 1.084292 2.135424 2.691635 15 H 2.153084 1.083219 2.150505 3.410130 4.665573 16 H 1.083581 2.150321 3.385829 3.888633 5.396997 17 H 2.149806 3.391405 3.850672 3.407274 4.690495 18 H 6.480255 7.222563 6.796937 5.516711 5.572097 19 H 6.379589 7.131750 6.719212 5.445710 5.526424 20 H 6.255994 6.723340 6.024037 4.645407 4.347709 21 O 4.245347 5.287990 5.307627 4.339859 5.100810 22 H 4.470054 4.705906 3.902591 2.517334 2.375596 11 12 13 14 15 11 H 0.000000 12 H 1.760647 0.000000 13 H 1.758926 1.765313 0.000000 14 H 2.308478 3.467122 3.440605 0.000000 15 H 4.646305 5.351286 5.335146 2.471476 0.000000 16 H 5.854565 5.900845 5.901952 4.282954 2.488451 17 H 5.535759 4.944646 4.965687 4.934959 4.291490 18 H 6.631399 5.080133 5.427188 7.630742 8.291832 19 H 6.595590 5.338268 5.092098 7.561178 8.200566 20 H 5.372216 3.932469 3.976522 6.716198 7.802577 21 O 6.145252 5.008215 5.145689 6.329129 6.295631 22 H 3.458047 2.248816 2.201633 4.585442 5.768331 16 17 18 19 20 16 H 0.000000 17 H 2.468137 0.000000 18 H 7.110714 4.727969 0.000000 19 H 7.004757 4.619208 1.762590 0.000000 20 H 7.074177 4.883040 1.776473 1.773526 0.000000 21 O 4.673332 2.215053 2.660059 2.737765 3.299063 22 H 5.423821 3.682690 3.291932 3.176349 2.138186 21 22 21 O 0.000000 22 H 3.141760 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.536115 0.535147 0.066212 2 6 0 -2.270499 -0.292642 -0.027226 3 7 0 -1.108622 0.424964 0.061963 4 6 0 0.233543 -0.015748 0.032890 5 6 0 0.579304 -1.370596 0.063900 6 6 0 1.917434 -1.749999 0.045721 7 6 0 2.920276 -0.790334 -0.001618 8 6 0 2.570839 0.556622 -0.029736 9 6 0 1.241020 0.971648 -0.014428 10 6 0 0.906230 2.442196 -0.046791 11 1 0 1.816582 3.037556 -0.105877 12 1 0 0.287268 2.702336 -0.911298 13 1 0 0.366831 2.761849 0.851217 14 1 0 3.348634 1.311190 -0.066498 15 1 0 3.963358 -1.082094 -0.016471 16 1 0 2.168710 -2.803762 0.070041 17 1 0 -0.200768 -2.113488 0.098249 18 1 0 -4.179296 0.285742 -0.778505 19 1 0 -4.065332 0.258099 0.980179 20 1 0 -3.359399 1.610301 0.075411 21 8 0 -2.315974 -1.510278 -0.163478 22 1 0 -1.230630 1.421973 0.144083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0649665 0.7653571 0.5632081 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8609072819 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.40D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000026 0.000079 0.000167 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9061932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1502 1020. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1092 406. Error on total polarization charges = 0.01663 SCF Done: E(RB3LYP) = -479.740022797 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0043 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 -0.000120438 -0.000184402 0.000304910 2 6 0.001537880 -0.000090403 -0.001056796 3 7 -0.000363343 -0.000078629 0.000117325 4 6 -0.000146082 0.000027240 -0.000085262 5 6 -0.000040317 -0.000075508 0.000177613 6 6 0.000102802 -0.000009510 -0.000038127 7 6 -0.000020757 -0.000007682 0.000029739 8 6 -0.000056240 -0.000006760 -0.000055376 9 6 0.000116547 0.000086082 0.000040765 10 6 -0.000096770 -0.000134760 -0.000033065 11 1 -0.000009432 0.000047723 -0.000030169 12 1 0.000017572 0.000049732 0.000025186 13 1 0.000040757 0.000019183 0.000022002 14 1 -0.000010952 0.000000983 -0.000004011 15 1 -0.000001389 0.000006805 -0.000016801 16 1 0.000000321 -0.000022397 -0.000004216 17 1 0.000102255 0.000019493 -0.000029333 18 1 -0.000012977 0.000085108 0.000025841 19 1 -0.000052381 0.000000020 -0.000022030 20 1 -0.000013100 0.000093509 0.000138383 21 8 -0.000821323 0.000153415 0.000484103 22 1 -0.000152633 0.000020758 0.000009320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537880 RMS 0.000273593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956454 RMS 0.000133270 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.92D-06 DEPred=-5.50D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 5.0454D-01 2.0618D-01 Trust test= 1.44D+00 RLast= 6.87D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00640 0.00935 0.01475 0.01773 Eigenvalues --- 0.01876 0.02008 0.02106 0.02159 0.02169 Eigenvalues --- 0.02185 0.02203 0.02212 0.02214 0.04028 Eigenvalues --- 0.06887 0.06970 0.07206 0.07562 0.15975 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16067 0.16444 0.16585 Eigenvalues --- 0.21995 0.22503 0.23297 0.24491 0.24978 Eigenvalues --- 0.25536 0.27356 0.31430 0.32066 0.33644 Eigenvalues --- 0.33768 0.34254 0.34542 0.34771 0.34981 Eigenvalues --- 0.35355 0.35520 0.35589 0.35877 0.41321 Eigenvalues --- 0.41802 0.42966 0.45355 0.45578 0.46444 Eigenvalues --- 0.46978 0.47118 0.54502 0.65117 1.09268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.79513693D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.36267 -0.16494 -0.94809 -0.30822 0.05857 Iteration 1 RMS(Cart)= 0.01696207 RMS(Int)= 0.00020795 Iteration 2 RMS(Cart)= 0.00030284 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 -0.00044 0.00351 -0.00175 0.00176 2.86502 R2 2.06096 -0.00006 0.00113 -0.00034 0.00079 2.06174 R3 2.06332 0.00002 0.00056 -0.00053 0.00003 2.06335 R4 2.05908 -0.00008 -0.00010 -0.00003 -0.00013 2.05895 R5 2.58615 -0.00043 0.00252 -0.00087 0.00165 2.58779 R6 2.31695 0.00096 -0.00099 0.00027 -0.00073 2.31623 R7 2.67012 0.00000 -0.00064 0.00020 -0.00044 2.66968 R8 1.90446 -0.00012 0.00076 -0.00051 0.00025 1.90471 R9 2.64300 0.00002 0.00019 0.00010 0.00029 2.64329 R10 2.66726 0.00003 0.00000 0.00022 0.00022 2.66748 R11 2.62860 -0.00002 0.00010 -0.00002 0.00008 2.62868 R12 2.03669 -0.00009 0.00052 -0.00041 0.00011 2.03679 R13 2.62454 -0.00006 0.00019 -0.00015 0.00003 2.62457 R14 2.04767 -0.00001 0.00007 -0.00004 0.00004 2.04771 R15 2.63017 -0.00003 0.00020 -0.00014 0.00005 2.63023 R16 2.04699 -0.00002 0.00008 -0.00005 0.00003 2.04702 R17 2.63269 -0.00006 0.00021 -0.00017 0.00004 2.63273 R18 2.04902 -0.00001 0.00018 -0.00008 0.00009 2.04911 R19 2.85070 -0.00002 0.00044 -0.00018 0.00026 2.85095 R20 2.05857 -0.00003 0.00048 -0.00025 0.00022 2.05880 R21 2.06850 -0.00006 0.00072 -0.00027 0.00045 2.06895 R22 2.06970 0.00000 0.00064 -0.00045 0.00019 2.06989 A1 1.89643 0.00003 0.00003 -0.00012 -0.00009 1.89634 A2 1.89426 0.00004 -0.00073 0.00023 -0.00051 1.89375 A3 1.98683 -0.00017 0.00103 -0.00055 0.00048 1.98731 A4 1.88018 -0.00004 0.00021 -0.00020 0.00001 1.88019 A5 1.90480 0.00011 -0.00207 0.00061 -0.00146 1.90334 A6 1.89854 0.00003 0.00151 0.00004 0.00155 1.90009 A7 2.00277 0.00021 -0.00141 0.00030 -0.00112 2.00165 A8 2.11583 -0.00013 0.00182 -0.00119 0.00062 2.11644 A9 2.16456 -0.00008 -0.00035 0.00089 0.00052 2.16508 A10 2.26733 0.00033 -0.00199 0.00218 0.00018 2.26751 A11 2.00565 -0.00025 0.00015 -0.00099 -0.00085 2.00480 A12 2.01002 -0.00008 0.00196 -0.00119 0.00076 2.01078 A13 2.13710 0.00027 -0.00115 0.00124 0.00008 2.13718 A14 2.04937 -0.00021 0.00117 -0.00094 0.00023 2.04960 A15 2.09665 -0.00006 0.00004 -0.00031 -0.00028 2.09637 A16 2.09642 0.00001 0.00007 -0.00000 0.00007 2.09649 A17 2.08230 -0.00005 0.00015 -0.00018 -0.00003 2.08228 A18 2.10445 0.00005 -0.00022 0.00018 -0.00004 2.10441 A19 2.10204 0.00003 0.00001 0.00017 0.00018 2.10222 A20 2.08064 -0.00002 -0.00011 -0.00009 -0.00020 2.08044 A21 2.10051 -0.00001 0.00010 -0.00008 0.00002 2.10053 A22 2.08072 -0.00003 -0.00019 -0.00006 -0.00025 2.08047 A23 2.10560 0.00001 0.00011 0.00006 0.00016 2.10576 A24 2.09687 0.00002 0.00008 0.00000 0.00008 2.09696 A25 2.12672 0.00002 0.00022 -0.00003 0.00019 2.12691 A26 2.08755 -0.00001 0.00002 -0.00001 0.00001 2.08756 A27 2.06892 -0.00001 -0.00024 0.00005 -0.00020 2.06872 A28 2.06383 0.00003 -0.00015 0.00024 0.00009 2.06392 A29 2.12264 -0.00005 0.00049 -0.00007 0.00042 2.12306 A30 2.09672 0.00003 -0.00034 -0.00017 -0.00051 2.09621 A31 1.92673 0.00001 -0.00039 0.00013 -0.00027 1.92646 A32 1.95424 0.00002 0.00004 0.00021 0.00025 1.95449 A33 1.95651 -0.00000 0.00026 -0.00018 0.00009 1.95660 A34 1.87531 0.00001 -0.00102 0.00006 -0.00096 1.87435 A35 1.87186 -0.00005 0.00086 -0.00026 0.00060 1.87245 A36 1.87519 0.00001 0.00024 0.00003 0.00027 1.87546 D1 2.24502 0.00001 -0.04214 -0.00000 -0.04215 2.20287 D2 -0.90425 -0.00001 -0.03909 -0.00010 -0.03918 -0.94344 D3 -1.99822 -0.00001 -0.04228 -0.00018 -0.04246 -2.04068 D4 1.13570 -0.00002 -0.03922 -0.00027 -0.03950 1.09620 D5 0.11861 -0.00005 -0.04020 -0.00033 -0.04053 0.07807 D6 -3.03066 -0.00006 -0.03715 -0.00042 -0.03757 -3.06823 D7 3.12487 0.00004 0.00001 0.00125 0.00126 3.12613 D8 -0.03858 0.00006 0.00639 0.00127 0.00766 -0.03093 D9 -0.00880 0.00006 -0.00316 0.00136 -0.00180 -0.01060 D10 3.11093 0.00007 0.00322 0.00138 0.00460 3.11552 D11 -0.14175 0.00007 0.04279 -0.00048 0.04231 -0.09943 D12 3.01212 0.00007 0.03841 0.00038 0.03879 3.05091 D13 3.02175 0.00006 0.03642 -0.00050 0.03591 3.05767 D14 -0.10757 0.00005 0.03204 0.00036 0.03240 -0.07517 D15 -3.13108 -0.00001 -0.00378 0.00061 -0.00317 -3.13425 D16 0.01439 -0.00002 -0.00357 0.00009 -0.00347 0.01091 D17 -0.00208 -0.00001 0.00072 -0.00028 0.00044 -0.00164 D18 -3.13980 -0.00002 0.00093 -0.00079 0.00014 -3.13966 D19 3.13026 0.00001 0.00410 -0.00043 0.00367 3.13393 D20 -0.01035 0.00000 0.00402 -0.00053 0.00349 -0.00685 D21 0.00064 0.00000 -0.00016 0.00040 0.00024 0.00088 D22 -3.13997 -0.00000 -0.00024 0.00030 0.00006 -3.13991 D23 0.00136 0.00000 -0.00039 -0.00022 -0.00061 0.00075 D24 -3.14140 0.00001 -0.00036 0.00012 -0.00024 3.14154 D25 3.13903 0.00001 -0.00061 0.00031 -0.00030 3.13873 D26 -0.00373 0.00002 -0.00058 0.00064 0.00006 -0.00366 D27 0.00079 -0.00000 -0.00049 0.00057 0.00009 0.00087 D28 -3.14098 -0.00001 0.00017 0.00008 0.00025 -3.14073 D29 -3.13963 -0.00000 -0.00052 0.00023 -0.00028 -3.13991 D30 0.00180 -0.00001 0.00014 -0.00026 -0.00012 0.00168 D31 -0.00227 -0.00000 0.00107 -0.00045 0.00062 -0.00165 D32 3.14135 -0.00000 0.00039 -0.00044 -0.00005 3.14130 D33 3.13949 0.00000 0.00041 0.00005 0.00046 3.13995 D34 -0.00007 0.00000 -0.00027 0.00005 -0.00021 -0.00028 D35 0.00154 -0.00000 -0.00074 -0.00004 -0.00078 0.00077 D36 -3.14102 0.00000 -0.00066 0.00006 -0.00060 3.14157 D37 3.14113 -0.00000 -0.00007 -0.00004 -0.00011 3.14101 D38 -0.00144 0.00000 0.00001 0.00006 0.00007 -0.00137 D39 -3.11784 -0.00002 -0.00826 0.00040 -0.00785 -3.12569 D40 -1.02933 0.00000 -0.00978 0.00071 -0.00907 -1.03840 D41 1.07970 0.00003 -0.00925 0.00077 -0.00848 1.07122 D42 0.02476 -0.00003 -0.00833 0.00030 -0.00803 0.01672 D43 2.11327 -0.00000 -0.00986 0.00060 -0.00926 2.10401 D44 -2.06089 0.00002 -0.00933 0.00066 -0.00866 -2.06956 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.122229 0.001800 NO RMS Displacement 0.016963 0.001200 NO Predicted change in Energy=-7.403057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000853 0.011816 0.000984 2 6 0 0.004898 0.041644 1.516783 3 7 0 1.248358 -0.032849 2.085569 4 6 0 1.625035 -0.014908 3.447041 5 6 0 0.705432 0.207183 4.477362 6 6 0 1.131187 0.223336 5.801542 7 6 0 2.469395 0.020681 6.113102 8 6 0 3.380664 -0.197938 5.083996 9 6 0 2.988751 -0.221464 3.747280 10 6 0 4.010209 -0.461887 2.663364 11 1 0 4.997170 -0.613572 3.099069 12 1 0 3.775065 -1.350362 2.068389 13 1 0 4.085895 0.385212 1.973102 14 1 0 4.427102 -0.356643 5.319744 15 1 0 2.804406 0.031789 7.143172 16 1 0 0.406101 0.396777 6.587900 17 1 0 -0.333011 0.361602 4.233445 18 1 0 -0.668889 -0.784832 -0.329809 19 1 0 -0.406314 0.958141 -0.362702 20 1 0 0.983121 -0.142825 -0.440598 21 8 0 -1.037556 0.131280 2.155204 22 1 0 2.008960 -0.126756 1.430904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516104 0.000000 3 N 2.430642 1.369401 0.000000 4 C 3.810451 2.520701 1.412733 0.000000 5 C 4.535964 3.046830 2.464357 1.398769 0.000000 6 C 5.913774 4.434038 3.726636 2.417502 1.391036 7 C 6.592435 5.215394 4.208898 2.796801 2.412882 8 C 6.108655 4.917133 3.683008 2.407354 2.772903 9 C 4.798634 3.734665 2.413675 1.411570 2.435221 10 C 4.837487 4.196511 2.854075 2.550097 3.828811 11 H 5.913500 5.277851 3.926578 3.442496 4.581740 12 H 4.515224 4.056612 2.849629 2.882143 4.201398 13 H 4.553041 4.120776 2.870372 2.896278 4.210765 14 H 6.930496 5.846113 4.546334 3.387533 3.857245 15 H 7.673378 6.284392 5.291957 3.880010 3.397499 16 H 6.610694 5.099344 4.600540 3.394154 2.140074 17 H 4.259860 2.756230 2.696237 2.143393 1.077824 18 H 1.091028 2.132359 3.174171 4.485473 5.097229 19 H 1.091877 2.131086 3.116734 4.425759 5.022562 20 H 1.089548 2.195972 2.542433 3.942354 4.938213 21 O 2.393677 1.225694 2.292856 2.963040 2.904511 22 H 2.470470 2.012958 1.007929 2.055412 3.330406 6 7 8 9 10 6 C 0.000000 7 C 1.388863 0.000000 8 C 2.398434 1.391856 0.000000 9 C 2.805063 2.434231 1.393183 0.000000 10 C 4.313520 3.808894 2.515046 1.508659 0.000000 11 H 4.790573 3.984509 2.593411 2.146549 1.089468 12 H 4.837669 4.465898 3.252310 2.170570 1.094841 13 H 4.838745 4.459323 3.242697 2.172439 1.095339 14 H 3.381059 2.145788 1.084342 2.135362 2.690954 15 H 2.153212 1.083235 2.150593 3.410308 4.665442 16 H 1.083602 2.150364 3.385770 3.888628 5.397118 17 H 2.149866 3.391581 3.850702 3.407408 4.691146 18 H 6.469168 7.211712 6.786207 5.506212 5.563931 19 H 6.395447 7.147348 6.733813 5.459843 5.538883 20 H 6.254623 6.722108 6.022656 4.644035 4.347372 21 O 4.243548 5.289225 5.311015 4.343994 5.107838 22 H 4.471636 4.707093 3.902784 2.516855 2.374082 11 12 13 14 15 11 H 0.000000 12 H 1.760313 0.000000 13 H 1.759488 1.765762 0.000000 14 H 2.307030 3.461783 3.444821 0.000000 15 H 4.645370 5.348452 5.338234 2.471620 0.000000 16 H 5.854115 5.901559 5.902320 4.283026 2.488656 17 H 5.536118 4.949200 4.963511 4.935038 4.291698 18 H 6.625010 5.081328 5.411133 7.620362 8.281068 19 H 6.606949 5.359414 5.095504 7.575009 8.216142 20 H 5.372470 3.943109 3.966355 6.714780 7.801355 21 O 6.153341 5.036280 5.132971 6.333631 6.296856 22 H 3.456756 2.241144 2.206750 4.585122 5.769565 16 17 18 19 20 16 H 0.000000 17 H 2.467992 0.000000 18 H 7.099754 4.717034 0.000000 19 H 7.020400 4.635278 1.762947 0.000000 20 H 7.072759 4.881939 1.775833 1.774464 0.000000 21 O 4.669415 2.206472 2.674035 2.724338 3.300979 22 H 5.425667 3.684774 3.271704 3.198057 2.134273 21 22 21 O 0.000000 22 H 3.142046 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.536326 0.539760 0.050127 2 6 0 -2.271517 -0.293272 -0.019781 3 7 0 -1.108327 0.426696 0.042611 4 6 0 0.233419 -0.015055 0.022938 5 6 0 0.577737 -1.370589 0.045895 6 6 0 1.915617 -1.751261 0.033771 7 6 0 2.919891 -0.792503 -0.000234 8 6 0 2.571896 0.554987 -0.021005 9 6 0 1.242464 0.971472 -0.010613 10 6 0 0.910269 2.442919 -0.033921 11 1 0 1.822479 3.037176 -0.074806 12 1 0 0.304670 2.712611 -0.905237 13 1 0 0.358294 2.755053 0.859199 14 1 0 3.350649 1.309076 -0.047307 15 1 0 3.962763 -1.085266 -0.010572 16 1 0 2.165468 -2.805508 0.051939 17 1 0 -0.203299 -2.112967 0.069619 18 1 0 -4.163453 0.294680 -0.808354 19 1 0 -4.084729 0.262063 0.952532 20 1 0 -3.356271 1.614240 0.063886 21 8 0 -2.318543 -1.514043 -0.118938 22 1 0 -1.230648 1.425569 0.099276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0642635 0.7653588 0.5627232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7950559299 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.06D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.32D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000076 0.000146 0.000394 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1503 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 769. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 696 462. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740028998 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0043 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 -0.000387180 -0.000120652 0.000653315 2 6 0.002501061 -0.000389308 -0.001475484 3 7 -0.000843404 0.000024337 -0.000131470 4 6 -0.000176990 -0.000032184 -0.000050635 5 6 -0.000067439 -0.000063895 0.000254898 6 6 0.000166134 -0.000005150 -0.000037942 7 6 -0.000061123 -0.000007149 0.000008332 8 6 -0.000050414 0.000003072 -0.000080313 9 6 0.000181188 0.000083100 0.000033981 10 6 -0.000101074 -0.000149680 -0.000086487 11 1 -0.000076999 0.000070670 -0.000071202 12 1 0.000033398 0.000124399 0.000047339 13 1 0.000034635 -0.000080055 0.000112114 14 1 -0.000041772 0.000010688 -0.000005318 15 1 -0.000005485 0.000013647 -0.000029168 16 1 0.000008758 -0.000031275 -0.000007195 17 1 0.000203090 0.000034751 -0.000029259 18 1 0.000006453 0.000188623 0.000086616 19 1 0.000016513 -0.000147026 -0.000015252 20 1 0.000009790 0.000113733 0.000166406 21 8 -0.001099977 0.000242593 0.000498471 22 1 -0.000249163 0.000116760 0.000158253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501061 RMS 0.000425730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210470 RMS 0.000219029 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.20D-06 DEPred=-7.40D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7898D-01 Trust test= 8.38D-01 RLast= 1.26D-01 DXMaxT set to 3.79D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00638 0.00936 0.01475 0.01772 Eigenvalues --- 0.01879 0.02008 0.02101 0.02164 0.02170 Eigenvalues --- 0.02185 0.02203 0.02212 0.02214 0.04013 Eigenvalues --- 0.06845 0.06958 0.07185 0.07565 0.15959 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16068 0.16334 0.16569 Eigenvalues --- 0.21996 0.22506 0.23294 0.24500 0.24977 Eigenvalues --- 0.25602 0.27293 0.31371 0.31497 0.33659 Eigenvalues --- 0.33828 0.34252 0.34539 0.34794 0.34909 Eigenvalues --- 0.35347 0.35519 0.35585 0.35891 0.41345 Eigenvalues --- 0.41904 0.42995 0.45421 0.45603 0.46435 Eigenvalues --- 0.46969 0.47126 0.54160 0.66972 1.04459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.42208115D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52256 -0.84102 0.35041 -0.35036 -0.00084 RFO-DIIS coefs: 0.31925 Iteration 1 RMS(Cart)= 0.00520657 RMS(Int)= 0.00001953 Iteration 2 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86502 -0.00088 0.00003 -0.00115 -0.00112 2.86391 R2 2.06174 -0.00017 0.00018 -0.00025 -0.00007 2.06167 R3 2.06335 -0.00013 0.00048 -0.00057 -0.00008 2.06327 R4 2.05895 -0.00007 -0.00024 0.00012 -0.00012 2.05882 R5 2.58779 -0.00093 -0.00021 -0.00065 -0.00086 2.58693 R6 2.31623 0.00121 0.00093 0.00002 0.00094 2.31717 R7 2.66968 0.00008 -0.00037 0.00020 -0.00017 2.66951 R8 1.90471 -0.00030 0.00011 -0.00030 -0.00019 1.90452 R9 2.64329 0.00001 -0.00011 0.00006 -0.00005 2.64324 R10 2.66748 0.00001 -0.00001 0.00008 0.00008 2.66756 R11 2.62868 -0.00003 -0.00006 0.00001 -0.00005 2.62863 R12 2.03679 -0.00018 0.00018 -0.00026 -0.00009 2.03670 R13 2.62457 -0.00013 -0.00003 -0.00009 -0.00011 2.62446 R14 2.04771 -0.00001 0.00001 -0.00002 -0.00000 2.04771 R15 2.63023 -0.00006 0.00007 -0.00006 0.00000 2.63023 R16 2.04702 -0.00003 -0.00002 -0.00002 -0.00004 2.04698 R17 2.63273 -0.00011 -0.00002 -0.00010 -0.00012 2.63262 R18 2.04911 -0.00004 0.00003 -0.00007 -0.00003 2.04908 R19 2.85095 -0.00008 0.00011 -0.00016 -0.00005 2.85090 R20 2.05880 -0.00011 0.00013 -0.00020 -0.00006 2.05873 R21 2.06895 -0.00014 0.00008 -0.00017 -0.00009 2.06886 R22 2.06989 -0.00013 0.00038 -0.00046 -0.00008 2.06981 A1 1.89634 -0.00001 0.00047 -0.00043 0.00003 1.89637 A2 1.89375 0.00011 -0.00020 0.00043 0.00023 1.89399 A3 1.98731 -0.00022 -0.00055 0.00009 -0.00046 1.98685 A4 1.88019 -0.00007 -0.00024 -0.00011 -0.00035 1.87984 A5 1.90334 0.00017 0.00034 0.00002 0.00036 1.90370 A6 1.90009 0.00002 0.00018 -0.00001 0.00017 1.90027 A7 2.00165 0.00037 0.00087 0.00010 0.00097 2.00262 A8 2.11644 -0.00036 0.00068 -0.00108 -0.00041 2.11604 A9 2.16508 -0.00001 -0.00155 0.00099 -0.00056 2.16452 A10 2.26751 0.00065 -0.00076 0.00152 0.00076 2.26827 A11 2.00480 -0.00036 -0.00043 -0.00018 -0.00061 2.00419 A12 2.01078 -0.00028 0.00121 -0.00134 -0.00013 2.01065 A13 2.13718 0.00050 -0.00043 0.00090 0.00046 2.13765 A14 2.04960 -0.00041 0.00037 -0.00078 -0.00041 2.04919 A15 2.09637 -0.00009 0.00007 -0.00012 -0.00005 2.09633 A16 2.09649 0.00000 0.00004 -0.00004 0.00001 2.09649 A17 2.08228 -0.00007 -0.00029 -0.00002 -0.00032 2.08196 A18 2.10441 0.00007 0.00025 0.00006 0.00031 2.10473 A19 2.10222 0.00004 0.00000 0.00006 0.00006 2.10228 A20 2.08044 -0.00002 -0.00006 -0.00001 -0.00007 2.08037 A21 2.10053 -0.00002 0.00006 -0.00005 0.00001 2.10054 A22 2.08047 -0.00002 -0.00011 0.00004 -0.00006 2.08040 A23 2.10576 0.00001 0.00001 -0.00000 0.00001 2.10577 A24 2.09696 0.00001 0.00009 -0.00004 0.00005 2.09701 A25 2.12691 0.00001 0.00015 -0.00009 0.00006 2.12697 A26 2.08756 -0.00002 -0.00005 0.00001 -0.00003 2.08752 A27 2.06872 0.00000 -0.00010 0.00007 -0.00003 2.06869 A28 2.06392 0.00005 -0.00016 0.00014 -0.00002 2.06390 A29 2.12306 -0.00012 0.00004 -0.00012 -0.00008 2.12298 A30 2.09621 0.00007 0.00012 -0.00003 0.00010 2.09631 A31 1.92646 0.00002 -0.00016 0.00013 -0.00002 1.92644 A32 1.95449 0.00004 0.00020 0.00011 0.00032 1.95480 A33 1.95660 -0.00002 0.00008 -0.00019 -0.00011 1.95648 A34 1.87435 0.00001 -0.00001 -0.00003 -0.00004 1.87431 A35 1.87245 -0.00006 -0.00038 0.00009 -0.00029 1.87217 A36 1.87546 -0.00000 0.00025 -0.00012 0.00013 1.87559 D1 2.20287 0.00003 -0.01015 -0.00026 -0.01042 2.19245 D2 -0.94344 0.00000 -0.00931 -0.00029 -0.00960 -0.95303 D3 -2.04068 0.00001 -0.01029 -0.00039 -0.01068 -2.05137 D4 1.09620 -0.00002 -0.00945 -0.00042 -0.00987 1.08633 D5 0.07807 -0.00003 -0.01056 -0.00003 -0.01060 0.06748 D6 -3.06823 -0.00006 -0.00972 -0.00006 -0.00978 -3.07801 D7 3.12613 0.00007 0.00224 0.00130 0.00354 3.12967 D8 -0.03093 0.00008 0.00395 0.00129 0.00524 -0.02569 D9 -0.01060 0.00010 0.00135 0.00133 0.00269 -0.00791 D10 3.11552 0.00011 0.00307 0.00132 0.00439 3.11992 D11 -0.09943 0.00002 0.01145 -0.00057 0.01089 -0.08855 D12 3.05091 0.00002 0.00983 -0.00041 0.00942 3.06033 D13 3.05767 0.00002 0.00975 -0.00056 0.00919 3.06685 D14 -0.07517 0.00002 0.00813 -0.00041 0.00771 -0.06746 D15 -3.13425 -0.00001 -0.00163 0.00014 -0.00149 -3.13574 D16 0.01091 -0.00003 -0.00174 -0.00053 -0.00227 0.00864 D17 -0.00164 -0.00001 0.00004 -0.00002 0.00002 -0.00162 D18 -3.13966 -0.00003 -0.00008 -0.00069 -0.00076 -3.14042 D19 3.13393 0.00001 0.00144 -0.00006 0.00139 3.13532 D20 -0.00685 -0.00000 0.00111 -0.00020 0.00091 -0.00594 D21 0.00088 0.00001 -0.00013 0.00008 -0.00005 0.00083 D22 -3.13991 -0.00000 -0.00047 -0.00005 -0.00053 -3.14043 D23 0.00075 0.00001 0.00031 -0.00019 0.00012 0.00087 D24 3.14154 0.00001 0.00022 -0.00003 0.00019 -3.14145 D25 3.13873 0.00003 0.00042 0.00048 0.00091 3.13964 D26 -0.00366 0.00003 0.00033 0.00065 0.00098 -0.00268 D27 0.00087 0.00000 -0.00055 0.00033 -0.00022 0.00065 D28 -3.14073 -0.00001 -0.00030 0.00011 -0.00018 -3.14091 D29 -3.13991 -0.00000 -0.00046 0.00016 -0.00030 -3.14021 D30 0.00168 -0.00001 -0.00020 -0.00006 -0.00026 0.00142 D31 -0.00165 -0.00001 0.00046 -0.00027 0.00020 -0.00146 D32 3.14130 -0.00000 0.00035 -0.00018 0.00017 3.14147 D33 3.13995 0.00000 0.00021 -0.00005 0.00016 3.14010 D34 -0.00028 0.00000 0.00009 0.00004 0.00013 -0.00015 D35 0.00077 0.00000 -0.00012 0.00006 -0.00006 0.00071 D36 3.14157 0.00001 0.00021 0.00019 0.00041 -3.14121 D37 3.14101 0.00000 -0.00001 -0.00003 -0.00003 3.14098 D38 -0.00137 0.00001 0.00033 0.00011 0.00044 -0.00094 D39 -3.12569 -0.00003 -0.00129 -0.00004 -0.00133 -3.12702 D40 -1.03840 0.00002 -0.00128 0.00009 -0.00119 -1.03959 D41 1.07122 0.00004 -0.00076 -0.00012 -0.00088 1.07034 D42 0.01672 -0.00004 -0.00164 -0.00018 -0.00181 0.01491 D43 2.10401 0.00001 -0.00162 -0.00005 -0.00167 2.10234 D44 -2.06956 0.00003 -0.00110 -0.00026 -0.00136 -2.07092 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.039334 0.001800 NO RMS Displacement 0.005206 0.001200 NO Predicted change in Energy=-3.619917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000380 0.009766 0.000992 2 6 0 0.006100 0.049003 1.515984 3 7 0 1.247970 -0.034073 2.085960 4 6 0 1.624567 -0.015127 3.447346 5 6 0 0.704977 0.205126 4.478039 6 6 0 1.130975 0.220506 5.802123 7 6 0 2.469392 0.019046 6.113291 8 6 0 3.380643 -0.197877 5.083809 9 6 0 2.988572 -0.220635 3.747191 10 6 0 4.009878 -0.459731 2.662878 11 1 0 4.997299 -0.609409 3.098151 12 1 0 3.776249 -1.348748 2.068204 13 1 0 4.083903 0.387381 1.972518 14 1 0 4.427253 -0.355807 5.319235 15 1 0 2.804570 0.029736 7.143288 16 1 0 0.405793 0.392352 6.588741 17 1 0 -0.333432 0.359424 4.234106 18 1 0 -0.668097 -0.789260 -0.324536 19 1 0 -0.406762 0.953357 -0.368588 20 1 0 0.983632 -0.146895 -0.439632 21 8 0 -1.035991 0.152095 2.153923 22 1 0 2.008014 -0.134806 1.431818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515514 0.000000 3 N 2.430513 1.368947 0.000000 4 C 3.810306 2.520656 1.412642 0.000000 5 C 4.536479 3.047388 2.464568 1.398743 0.000000 6 C 5.914178 4.434608 3.726710 2.417464 1.391011 7 C 6.592425 5.215740 4.208811 2.796812 2.412848 8 C 6.108147 4.917099 3.682692 2.407324 2.772825 9 C 4.798012 3.734451 2.413335 1.411612 2.435203 10 C 4.836138 4.195761 2.853446 2.550053 3.828735 11 H 5.912070 5.277199 3.925941 3.442445 4.581657 12 H 4.514626 4.058654 2.849715 2.882761 4.201730 13 H 4.550920 4.117207 2.869322 2.895766 4.210461 14 H 6.929739 5.845954 4.545923 3.387488 3.857148 15 H 7.673366 6.284772 5.291847 3.880001 3.397441 16 H 6.611337 5.100049 4.600666 3.394084 2.140006 17 H 4.260568 2.756780 2.696332 2.143138 1.077778 18 H 1.090990 2.131840 3.170507 4.481371 5.093020 19 H 1.091833 2.130710 3.120571 4.430081 5.028480 20 H 1.089482 2.195080 2.541893 3.941670 4.938122 21 O 2.393295 1.226193 2.292543 2.963018 2.904358 22 H 2.470184 2.012095 1.007827 2.055166 3.330603 6 7 8 9 10 6 C 0.000000 7 C 1.388802 0.000000 8 C 2.398339 1.391858 0.000000 9 C 2.804999 2.434220 1.393120 0.000000 10 C 4.313429 3.808895 2.515037 1.508631 0.000000 11 H 4.790479 3.984513 2.593409 2.146482 1.089435 12 H 4.837581 4.465587 3.251904 2.170731 1.094792 13 H 4.838750 4.459632 3.243028 2.172302 1.095297 14 H 3.380941 2.145754 1.084324 2.135275 2.690955 15 H 2.153146 1.083214 2.150610 3.410281 4.665450 16 H 1.083599 2.150314 3.385694 3.888560 5.397024 17 H 2.149991 3.391610 3.850576 3.407237 4.690854 18 H 6.464692 7.207136 6.781757 5.502138 5.560277 19 H 6.401515 7.152620 6.737834 5.463166 5.540154 20 H 6.254295 6.721296 6.021350 4.642704 4.345295 21 O 4.243794 5.289802 5.311626 4.344483 5.108244 22 H 4.471578 4.706669 3.901939 2.515912 2.372455 11 12 13 14 15 11 H 0.000000 12 H 1.760221 0.000000 13 H 1.759242 1.765772 0.000000 14 H 2.307050 3.461061 3.445393 0.000000 15 H 4.645396 5.347977 5.338676 2.471621 0.000000 16 H 5.854030 5.901411 5.902374 4.282934 2.488603 17 H 5.535858 4.949592 4.962702 4.934894 4.291747 18 H 6.621469 5.078429 5.407629 7.615945 8.276386 19 H 6.607904 5.360525 5.095800 7.578453 8.221558 20 H 5.370228 3.941116 3.964290 6.713175 7.800493 21 O 6.154027 5.041580 5.128506 6.334366 6.297511 22 H 3.455104 2.237252 2.207794 4.584056 5.769096 16 17 18 19 20 16 H 0.000000 17 H 2.468165 0.000000 18 H 7.095269 4.713035 0.000000 19 H 7.027048 4.641437 1.762655 0.000000 20 H 7.072673 4.882095 1.775976 1.774486 0.000000 21 O 4.669483 2.205388 2.676612 2.720481 3.300727 22 H 5.425759 3.685031 3.267210 3.202609 2.133501 21 22 21 O 0.000000 22 H 3.141610 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.536073 0.540245 0.042677 2 6 0 -2.271598 -0.293002 -0.017198 3 7 0 -1.108234 0.426359 0.038637 4 6 0 0.233436 -0.015424 0.021072 5 6 0 0.578207 -1.370864 0.041068 6 6 0 1.916208 -1.751033 0.029407 7 6 0 2.920197 -0.791945 -0.001059 8 6 0 2.571743 0.555470 -0.019022 9 6 0 1.242237 0.971521 -0.009035 10 6 0 0.909493 2.442854 -0.029758 11 1 0 1.821546 3.037544 -0.066788 12 1 0 0.306026 2.714644 -0.901840 13 1 0 0.355411 2.752612 0.862833 14 1 0 3.350268 1.309854 -0.042714 15 1 0 3.963149 -1.084362 -0.010852 16 1 0 2.166331 -2.805253 0.045074 17 1 0 -0.202782 -2.113282 0.062890 18 1 0 -4.157522 0.293818 -0.819491 19 1 0 -4.090897 0.264377 0.941658 20 1 0 -3.355265 1.614539 0.055820 21 8 0 -2.318913 -1.515173 -0.104424 22 1 0 -1.230424 1.425460 0.089433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0645931 0.7654339 0.5626788 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8163874625 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.05D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.29D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000036 -0.000056 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1739 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1116 1012. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740035812 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0043 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 -0.000291937 0.000012197 0.000494169 2 6 0.001695480 -0.000325231 -0.000873269 3 7 -0.000664444 0.000042695 -0.000208618 4 6 -0.000122088 -0.000045760 -0.000015574 5 6 -0.000077284 -0.000025174 0.000184273 6 6 0.000133218 0.000011176 -0.000011673 7 6 -0.000053323 -0.000014364 -0.000000461 8 6 -0.000016755 0.000005419 -0.000062791 9 6 0.000138671 0.000040170 0.000019139 10 6 -0.000043623 -0.000062839 -0.000055843 11 1 -0.000061245 0.000039063 -0.000053317 12 1 0.000024850 0.000084902 0.000038061 13 1 0.000016297 -0.000075596 0.000089000 14 1 -0.000028319 0.000010327 -0.000002807 15 1 0.000002031 0.000008488 -0.000018276 16 1 0.000009888 -0.000019685 -0.000004056 17 1 0.000163639 0.000013308 -0.000010192 18 1 0.000011427 0.000117606 0.000066397 19 1 0.000023905 -0.000141080 -0.000005398 20 1 0.000016535 0.000067457 0.000082453 21 8 -0.000730147 0.000182727 0.000217471 22 1 -0.000146775 0.000074194 0.000131313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695480 RMS 0.000287136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746671 RMS 0.000156931 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.81D-06 DEPred=-3.62D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 6.3736D-01 9.8125D-02 Trust test= 1.88D+00 RLast= 3.27D-02 DXMaxT set to 3.79D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00637 0.00934 0.01479 0.01770 Eigenvalues --- 0.01848 0.01893 0.02008 0.02146 0.02168 Eigenvalues --- 0.02185 0.02203 0.02209 0.02217 0.04009 Eigenvalues --- 0.06890 0.06956 0.07168 0.07557 0.15832 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16056 0.16354 0.16731 Eigenvalues --- 0.21998 0.22503 0.22947 0.23934 0.24523 Eigenvalues --- 0.25001 0.27563 0.29749 0.31436 0.33640 Eigenvalues --- 0.33866 0.34199 0.34506 0.34694 0.34998 Eigenvalues --- 0.35334 0.35518 0.35581 0.35768 0.40671 Eigenvalues --- 0.41865 0.42879 0.45399 0.45602 0.46403 Eigenvalues --- 0.46689 0.47112 0.47256 0.59921 0.77415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.62086811D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.57081 -0.42919 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01943254 RMS(Int)= 0.00027438 Iteration 2 RMS(Cart)= 0.00039705 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86391 -0.00063 -0.00148 -0.00089 -0.00237 2.86154 R2 2.06167 -0.00011 0.00019 -0.00006 0.00013 2.06181 R3 2.06327 -0.00013 -0.00016 -0.00053 -0.00069 2.06258 R4 2.05882 -0.00002 -0.00030 0.00017 -0.00014 2.05869 R5 2.58693 -0.00067 -0.00101 -0.00095 -0.00196 2.58498 R6 2.31717 0.00075 0.00157 0.00006 0.00163 2.31880 R7 2.66951 0.00012 -0.00054 0.00031 -0.00023 2.66928 R8 1.90452 -0.00020 -0.00028 -0.00018 -0.00046 1.90406 R9 2.64324 0.00004 0.00003 0.00004 0.00007 2.64331 R10 2.66756 0.00005 0.00025 0.00029 0.00054 2.66810 R11 2.62863 0.00000 -0.00006 0.00008 0.00002 2.62865 R12 2.03670 -0.00015 -0.00013 -0.00019 -0.00032 2.03638 R13 2.62446 -0.00009 -0.00021 -0.00014 -0.00035 2.62411 R14 2.04771 -0.00001 0.00001 -0.00002 -0.00001 2.04769 R15 2.63023 -0.00005 0.00003 -0.00002 0.00001 2.63024 R16 2.04698 -0.00002 -0.00007 0.00000 -0.00007 2.04691 R17 2.63262 -0.00009 -0.00022 -0.00010 -0.00032 2.63230 R18 2.04908 -0.00003 -0.00003 -0.00006 -0.00008 2.04899 R19 2.85090 -0.00006 0.00000 -0.00011 -0.00010 2.85080 R20 2.05873 -0.00008 -0.00003 -0.00017 -0.00020 2.05853 R21 2.06886 -0.00010 0.00001 -0.00011 -0.00010 2.06876 R22 2.06981 -0.00011 -0.00008 -0.00036 -0.00043 2.06938 A1 1.89637 -0.00003 0.00003 -0.00057 -0.00054 1.89584 A2 1.89399 0.00009 0.00025 0.00056 0.00081 1.89480 A3 1.98685 -0.00011 -0.00071 0.00053 -0.00018 1.98668 A4 1.87984 -0.00004 -0.00070 -0.00019 -0.00089 1.87895 A5 1.90370 0.00010 0.00009 -0.00037 -0.00028 1.90342 A6 1.90027 -0.00000 0.00101 0.00001 0.00102 1.90129 A7 2.00262 0.00020 0.00146 0.00028 0.00173 2.00435 A8 2.11604 -0.00033 -0.00055 -0.00107 -0.00162 2.11442 A9 2.16452 0.00013 -0.00089 0.00079 -0.00010 2.16442 A10 2.26827 0.00054 0.00160 0.00115 0.00274 2.27101 A11 2.00419 -0.00027 -0.00158 -0.00005 -0.00164 2.00256 A12 2.01065 -0.00028 0.00006 -0.00109 -0.00105 2.00960 A13 2.13765 0.00040 0.00096 0.00041 0.00136 2.13901 A14 2.04919 -0.00032 -0.00071 -0.00029 -0.00101 2.04818 A15 2.09633 -0.00008 -0.00021 -0.00012 -0.00033 2.09599 A16 2.09649 -0.00000 0.00004 -0.00001 0.00003 2.09653 A17 2.08196 -0.00004 -0.00065 -0.00012 -0.00077 2.08119 A18 2.10473 0.00005 0.00061 0.00014 0.00074 2.10547 A19 2.10228 0.00004 0.00020 0.00005 0.00025 2.10253 A20 2.08037 -0.00002 -0.00023 0.00001 -0.00021 2.08015 A21 2.10054 -0.00002 0.00003 -0.00006 -0.00003 2.10051 A22 2.08040 -0.00001 -0.00023 0.00004 -0.00019 2.08021 A23 2.10577 0.00001 0.00009 0.00001 0.00010 2.10588 A24 2.09701 0.00000 0.00014 -0.00006 0.00009 2.09710 A25 2.12697 0.00001 0.00020 -0.00001 0.00019 2.12716 A26 2.08752 -0.00001 -0.00007 -0.00004 -0.00011 2.08742 A27 2.06869 0.00000 -0.00014 0.00006 -0.00008 2.06861 A28 2.06390 0.00005 0.00000 0.00005 0.00006 2.06396 A29 2.12298 -0.00006 0.00002 0.00024 0.00026 2.12324 A30 2.09631 0.00001 -0.00003 -0.00029 -0.00032 2.09599 A31 1.92644 0.00002 -0.00016 0.00003 -0.00013 1.92631 A32 1.95480 0.00003 0.00074 0.00004 0.00078 1.95558 A33 1.95648 -0.00001 -0.00019 0.00001 -0.00018 1.95630 A34 1.87431 -0.00000 -0.00049 -0.00022 -0.00071 1.87360 A35 1.87217 -0.00003 -0.00032 0.00010 -0.00021 1.87195 A36 1.87559 0.00000 0.00038 0.00003 0.00040 1.87599 D1 2.19245 0.00002 -0.03892 -0.00497 -0.04389 2.14856 D2 -0.95303 -0.00001 -0.03601 -0.00533 -0.04134 -0.99437 D3 -2.05137 0.00000 -0.03959 -0.00521 -0.04480 -2.09617 D4 1.08633 -0.00003 -0.03669 -0.00556 -0.04225 1.04409 D5 0.06748 -0.00001 -0.03859 -0.00444 -0.04303 0.02445 D6 -3.07801 -0.00004 -0.03568 -0.00480 -0.04047 -3.11848 D7 3.12967 0.00004 0.00761 0.00082 0.00843 3.13810 D8 -0.02569 0.00004 0.01376 0.00158 0.01534 -0.01035 D9 -0.00791 0.00007 0.00461 0.00119 0.00580 -0.00211 D10 3.11992 0.00008 0.01076 0.00195 0.01271 3.13263 D11 -0.08855 0.00001 0.03994 0.00357 0.04351 -0.04503 D12 3.06033 0.00002 0.03549 0.00427 0.03975 3.10008 D13 3.06685 0.00001 0.03378 0.00280 0.03658 3.10343 D14 -0.06746 0.00002 0.02933 0.00349 0.03282 -0.03463 D15 -3.13574 0.00000 -0.00434 0.00052 -0.00382 -3.13955 D16 0.00864 -0.00001 -0.00603 0.00030 -0.00573 0.00291 D17 -0.00162 -0.00001 0.00023 -0.00019 0.00004 -0.00158 D18 -3.14042 -0.00002 -0.00146 -0.00041 -0.00188 3.14089 D19 3.13532 -0.00000 0.00435 -0.00047 0.00388 3.13920 D20 -0.00594 -0.00000 0.00332 0.00020 0.00352 -0.00242 D21 0.00083 0.00001 0.00001 0.00020 0.00021 0.00104 D22 -3.14043 0.00001 -0.00102 0.00087 -0.00015 -3.14058 D23 0.00087 0.00000 -0.00003 -0.00010 -0.00013 0.00074 D24 -3.14145 0.00001 0.00028 0.00011 0.00039 -3.14106 D25 3.13964 0.00002 0.00169 0.00013 0.00181 3.14145 D26 -0.00268 0.00002 0.00199 0.00034 0.00233 -0.00035 D27 0.00065 0.00001 -0.00041 0.00037 -0.00004 0.00061 D28 -3.14091 -0.00000 -0.00026 -0.00005 -0.00031 -3.14122 D29 -3.14021 0.00000 -0.00072 0.00015 -0.00057 -3.14077 D30 0.00142 -0.00001 -0.00057 -0.00026 -0.00084 0.00058 D31 -0.00146 -0.00001 0.00066 -0.00035 0.00030 -0.00115 D32 3.14147 -0.00001 0.00032 -0.00060 -0.00029 3.14119 D33 3.14010 0.00000 0.00051 0.00006 0.00057 3.14068 D34 -0.00015 0.00000 0.00017 -0.00019 -0.00002 -0.00017 D35 0.00071 0.00000 -0.00045 0.00007 -0.00038 0.00032 D36 -3.14121 0.00000 0.00056 -0.00059 -0.00003 -3.14124 D37 3.14098 0.00000 -0.00012 0.00031 0.00020 3.14118 D38 -0.00094 0.00000 0.00090 -0.00035 0.00055 -0.00038 D39 -3.12702 -0.00002 -0.00603 -0.00077 -0.00680 -3.13382 D40 -1.03959 0.00001 -0.00627 -0.00100 -0.00727 -1.04686 D41 1.07034 0.00002 -0.00539 -0.00093 -0.00632 1.06402 D42 0.01491 -0.00002 -0.00708 -0.00009 -0.00716 0.00774 D43 2.10234 0.00001 -0.00732 -0.00032 -0.00764 2.09470 D44 -2.07092 0.00002 -0.00644 -0.00024 -0.00669 -2.07761 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.145804 0.001800 NO RMS Displacement 0.019441 0.001200 NO Predicted change in Energy=-8.218970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001523 0.005691 0.000541 2 6 0 0.009310 0.075826 1.513158 3 7 0 1.245123 -0.042517 2.087562 4 6 0 1.622241 -0.019130 3.448610 5 6 0 0.702994 0.195649 4.480811 6 6 0 1.130562 0.210938 5.804400 7 6 0 2.469944 0.014712 6.113929 8 6 0 3.380877 -0.196977 5.083071 9 6 0 2.987674 -0.219233 3.746954 10 6 0 4.009202 -0.452579 2.661673 11 1 0 4.998561 -0.591696 3.095779 12 1 0 3.783678 -1.345778 2.070244 13 1 0 4.074430 0.392973 1.968881 14 1 0 4.428393 -0.350559 5.317133 15 1 0 2.806236 0.025659 7.143524 16 1 0 0.405397 0.378154 6.592019 17 1 0 -0.335754 0.347491 4.237531 18 1 0 -0.662130 -0.803755 -0.307316 19 1 0 -0.411211 0.938245 -0.388432 20 1 0 0.985854 -0.155203 -0.437662 21 8 0 -1.030242 0.229251 2.146764 22 1 0 2.002464 -0.171739 1.435669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514262 0.000000 3 N 2.429922 1.367911 0.000000 4 C 3.810056 2.521218 1.412521 0.000000 5 C 4.538829 3.050003 2.465414 1.398779 0.000000 6 C 5.916218 4.437367 3.727231 2.417525 1.391020 7 C 6.592928 5.217811 4.208930 2.797082 2.412866 8 C 6.106817 4.917943 3.682169 2.407465 2.772711 9 C 4.796175 3.734642 2.412735 1.411898 2.435248 10 C 4.832507 4.194929 2.852697 2.550437 3.828900 11 H 5.908278 5.276637 3.925098 3.442653 4.581498 12 H 4.518278 4.071505 2.853603 2.886468 4.204455 13 H 4.540146 4.102861 2.865085 2.893555 4.208956 14 H 6.927499 5.846394 4.545132 3.387582 3.856990 15 H 7.673918 6.286997 5.291925 3.880236 3.397435 16 H 6.614335 5.103246 4.601330 3.394048 2.139877 17 H 4.264114 2.759543 2.696970 2.142557 1.077608 18 H 1.091061 2.130403 3.154764 4.465531 5.078241 19 H 1.091469 2.129940 3.136221 4.446840 5.049992 20 H 1.089411 2.193789 2.540998 3.940382 4.939077 21 O 2.391818 1.227055 2.292302 2.965158 2.907406 22 H 2.468772 2.009964 1.007585 2.054213 3.331139 6 7 8 9 10 6 C 0.000000 7 C 1.388617 0.000000 8 C 2.398046 1.391862 0.000000 9 C 2.804817 2.434203 1.392951 0.000000 10 C 4.313184 3.808641 2.514616 1.508577 0.000000 11 H 4.789809 3.983825 2.592689 2.146258 1.089327 12 H 4.838007 4.464103 3.249480 2.171194 1.094740 13 H 4.838461 4.460816 3.244570 2.171953 1.095068 14 H 3.380591 2.145654 1.084280 2.135037 2.690278 15 H 2.153013 1.083180 2.150638 3.410217 4.665064 16 H 1.083591 2.150120 3.385437 3.888370 5.396772 17 H 2.150304 3.391688 3.850289 3.406907 4.690638 18 H 6.449528 7.191116 6.765378 5.486331 5.546130 19 H 6.423177 7.171796 6.753221 5.476639 5.547754 20 H 6.254465 6.719727 6.018003 4.639222 4.339923 21 O 4.248260 5.294877 5.316158 4.348033 5.111361 22 H 4.471294 4.705254 3.899256 2.512953 2.368323 11 12 13 14 15 11 H 0.000000 12 H 1.759632 0.000000 13 H 1.758832 1.765806 0.000000 14 H 2.306004 3.456647 3.448031 0.000000 15 H 4.644529 5.345503 5.340427 2.471565 0.000000 16 H 5.853329 5.901794 5.902155 4.282622 2.488461 17 H 5.535394 4.953182 4.959694 4.934563 4.291908 18 H 6.608286 5.070679 5.389641 7.599555 8.260297 19 H 6.614081 5.372051 5.096589 7.591854 8.241063 20 H 5.364470 3.941430 3.953637 6.708718 7.798774 21 O 6.158007 5.065609 5.110394 6.339094 6.302985 22 H 3.450931 2.225708 2.212749 4.580706 5.767549 16 17 18 19 20 16 H 0.000000 17 H 2.468575 0.000000 18 H 7.080773 4.699736 0.000000 19 H 7.050336 4.664141 1.761846 0.000000 20 H 7.073741 4.884340 1.775798 1.774779 0.000000 21 O 4.673706 2.206264 2.687958 2.704272 3.300258 22 H 5.425952 3.686094 3.246151 3.222612 2.131463 21 22 21 O 0.000000 22 H 3.140661 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535124 0.542745 0.018928 2 6 0 -2.272421 -0.292623 -0.008102 3 7 0 -1.108068 0.424772 0.020259 4 6 0 0.233599 -0.016893 0.011286 5 6 0 0.580030 -1.372057 0.021314 6 6 0 1.918570 -1.750470 0.014197 7 6 0 2.921597 -0.790298 -0.001989 8 6 0 2.571607 0.556816 -0.010279 9 6 0 1.241800 0.971412 -0.004166 10 6 0 0.908141 2.442595 -0.014025 11 1 0 1.820085 3.038089 -0.033458 12 1 0 0.315906 2.723772 -0.890753 13 1 0 0.343136 2.742655 0.874742 14 1 0 3.349387 1.312177 -0.022536 15 1 0 3.964889 -1.081476 -0.007915 16 1 0 2.169714 -2.804529 0.021636 17 1 0 -0.200540 -2.114885 0.033740 18 1 0 -4.135362 0.295415 -0.857974 19 1 0 -4.113349 0.269977 0.903551 20 1 0 -3.352187 1.616588 0.033428 21 8 0 -2.322823 -1.517903 -0.050696 22 1 0 -1.229420 1.424683 0.046323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653771 0.7652076 0.5623294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8084433078 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.20D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000080 0.000147 -0.000075 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1236 663. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1263 738. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044026 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0043 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 -0.000065199 0.000108088 0.000061372 2 6 0.000121635 -0.000059396 0.000107630 3 7 -0.000160927 0.000040435 -0.000206794 4 6 0.000049445 -0.000018287 0.000121352 5 6 0.000001793 -0.000008131 -0.000061471 6 6 -0.000015450 0.000013366 0.000019317 7 6 -0.000006638 -0.000000359 -0.000023520 8 6 0.000023127 0.000000431 0.000001987 9 6 -0.000008342 -0.000000541 -0.000029071 10 6 0.000016711 0.000032316 -0.000001452 11 1 -0.000006650 -0.000013366 -0.000002021 12 1 -0.000000062 0.000001168 -0.000005810 13 1 -0.000027565 -0.000031276 0.000018920 14 1 0.000000083 0.000000614 0.000001722 15 1 0.000007041 0.000001826 -0.000001097 16 1 0.000006146 0.000005244 0.000001203 17 1 -0.000009898 -0.000004592 0.000002741 18 1 0.000015367 -0.000020504 0.000008608 19 1 0.000018741 -0.000044896 0.000004737 20 1 0.000017060 -0.000022180 -0.000028859 21 8 -0.000032187 0.000021654 -0.000012476 22 1 0.000055767 -0.000001614 0.000022984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206794 RMS 0.000048939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136174 RMS 0.000024761 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.21D-06 DEPred=-8.22D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 6.3736D-01 3.9947D-01 Trust test= 9.99D-01 RLast= 1.33D-01 DXMaxT set to 3.99D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00637 0.00936 0.01479 0.01770 Eigenvalues --- 0.01832 0.01889 0.02010 0.02147 0.02169 Eigenvalues --- 0.02185 0.02203 0.02209 0.02217 0.04023 Eigenvalues --- 0.06905 0.06960 0.07175 0.07561 0.15795 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16056 0.16348 0.16755 Eigenvalues --- 0.21987 0.22489 0.23164 0.23789 0.24572 Eigenvalues --- 0.25040 0.27939 0.29563 0.31438 0.33618 Eigenvalues --- 0.33810 0.34194 0.34506 0.34690 0.35032 Eigenvalues --- 0.35341 0.35518 0.35582 0.35734 0.40497 Eigenvalues --- 0.41887 0.42980 0.44882 0.45624 0.46471 Eigenvalues --- 0.46518 0.47030 0.47149 0.59079 0.77424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.78325390D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.15109 -0.37161 0.19146 0.02906 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00126802 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86154 -0.00004 -0.00016 -0.00007 -0.00023 2.86131 R2 2.06181 0.00000 0.00001 0.00001 0.00003 2.06183 R3 2.06258 -0.00005 -0.00009 -0.00009 -0.00018 2.06240 R4 2.05869 0.00003 0.00001 0.00008 0.00009 2.05878 R5 2.58498 -0.00014 -0.00015 -0.00018 -0.00034 2.58464 R6 2.31880 0.00002 0.00006 0.00002 0.00008 2.31888 R7 2.66928 0.00005 0.00002 0.00012 0.00013 2.66941 R8 1.90406 0.00003 -0.00003 0.00008 0.00005 1.90411 R9 2.64331 -0.00003 0.00001 -0.00008 -0.00007 2.64324 R10 2.66810 -0.00002 0.00006 -0.00012 -0.00006 2.66804 R11 2.62865 0.00000 0.00001 0.00000 0.00002 2.62866 R12 2.03638 0.00001 -0.00003 0.00004 0.00000 2.03639 R13 2.62411 0.00001 -0.00003 0.00004 0.00001 2.62411 R14 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 R15 2.63024 0.00001 -0.00000 0.00002 0.00002 2.63025 R16 2.04691 0.00000 -0.00000 0.00000 0.00000 2.04691 R17 2.63230 -0.00000 -0.00002 0.00001 -0.00001 2.63228 R18 2.04899 -0.00000 -0.00001 0.00000 -0.00001 2.04899 R19 2.85080 -0.00002 -0.00001 -0.00006 -0.00008 2.85072 R20 2.05853 -0.00000 -0.00002 0.00000 -0.00002 2.05851 R21 2.06876 0.00000 -0.00001 0.00001 0.00001 2.06876 R22 2.06938 -0.00004 -0.00005 -0.00009 -0.00014 2.06924 A1 1.89584 -0.00002 -0.00009 -0.00012 -0.00020 1.89563 A2 1.89480 0.00003 0.00008 0.00018 0.00026 1.89506 A3 1.98668 0.00002 0.00006 0.00003 0.00009 1.98676 A4 1.87895 0.00001 -0.00006 0.00012 0.00007 1.87902 A5 1.90342 -0.00002 -0.00008 -0.00023 -0.00031 1.90311 A6 1.90129 -0.00001 0.00007 0.00003 0.00011 1.90139 A7 2.00435 -0.00000 0.00008 -0.00004 0.00004 2.00438 A8 2.11442 -0.00003 -0.00017 -0.00004 -0.00022 2.11420 A9 2.16442 0.00003 0.00009 0.00009 0.00018 2.16460 A10 2.27101 -0.00008 0.00024 -0.00045 -0.00021 2.27080 A11 2.00256 0.00009 -0.00009 0.00050 0.00041 2.00297 A12 2.00960 -0.00001 -0.00015 -0.00005 -0.00020 2.00940 A13 2.13901 -0.00006 0.00010 -0.00021 -0.00011 2.13890 A14 2.04818 0.00002 -0.00007 0.00005 -0.00001 2.04816 A15 2.09599 0.00004 -0.00003 0.00016 0.00013 2.09612 A16 2.09653 -0.00001 0.00000 -0.00006 -0.00006 2.09647 A17 2.08119 0.00001 -0.00005 0.00007 0.00002 2.08121 A18 2.10547 0.00000 0.00004 -0.00001 0.00004 2.10550 A19 2.10253 -0.00002 0.00002 -0.00007 -0.00005 2.10247 A20 2.08015 0.00001 -0.00001 0.00005 0.00004 2.08019 A21 2.10051 0.00001 -0.00001 0.00002 0.00001 2.10052 A22 2.08021 0.00002 -0.00001 0.00009 0.00009 2.08030 A23 2.10588 -0.00001 0.00001 -0.00003 -0.00002 2.10586 A24 2.09710 -0.00001 -0.00000 -0.00007 -0.00007 2.09703 A25 2.12716 -0.00002 0.00001 -0.00007 -0.00006 2.12709 A26 2.08742 0.00000 -0.00001 0.00001 0.00000 2.08742 A27 2.06861 0.00001 -0.00000 0.00006 0.00006 2.06867 A28 2.06396 -0.00001 0.00001 -0.00005 -0.00004 2.06392 A29 2.12324 -0.00000 0.00004 -0.00008 -0.00004 2.12320 A30 2.09599 0.00002 -0.00005 0.00013 0.00008 2.09607 A31 1.92631 0.00001 -0.00001 0.00007 0.00007 1.92637 A32 1.95558 0.00001 0.00004 0.00000 0.00004 1.95563 A33 1.95630 -0.00002 -0.00000 -0.00017 -0.00017 1.95613 A34 1.87360 -0.00000 -0.00007 0.00001 -0.00006 1.87354 A35 1.87195 0.00002 0.00001 0.00020 0.00021 1.87217 A36 1.87599 -0.00000 0.00002 -0.00010 -0.00008 1.87592 D1 2.14856 -0.00001 -0.00311 -0.00040 -0.00351 2.14505 D2 -0.99437 -0.00002 -0.00299 -0.00042 -0.00341 -0.99778 D3 -2.09617 -0.00000 -0.00318 -0.00022 -0.00340 -2.09956 D4 1.04409 -0.00001 -0.00306 -0.00024 -0.00330 1.04079 D5 0.02445 0.00001 -0.00299 -0.00003 -0.00301 0.02144 D6 -3.11848 0.00001 -0.00287 -0.00005 -0.00292 -3.12140 D7 3.13810 0.00000 0.00046 0.00031 0.00077 3.13887 D8 -0.01035 0.00000 0.00094 0.00002 0.00096 -0.00939 D9 -0.00211 0.00001 0.00034 0.00033 0.00067 -0.00144 D10 3.13263 0.00001 0.00082 0.00004 0.00086 3.13349 D11 -0.04503 -0.00001 0.00294 -0.00059 0.00236 -0.04268 D12 3.10008 -0.00000 0.00280 -0.00043 0.00237 3.10245 D13 3.10343 -0.00000 0.00246 -0.00029 0.00216 3.10560 D14 -0.03463 0.00000 0.00232 -0.00014 0.00218 -0.03246 D15 -3.13955 0.00001 -0.00016 0.00051 0.00036 -3.13920 D16 0.00291 0.00001 -0.00026 0.00036 0.00009 0.00300 D17 -0.00158 0.00001 -0.00001 0.00036 0.00034 -0.00124 D18 3.14089 0.00000 -0.00012 0.00020 0.00008 3.14096 D19 3.13920 -0.00001 0.00017 -0.00041 -0.00024 3.13897 D20 -0.00242 -0.00001 0.00023 -0.00040 -0.00017 -0.00260 D21 0.00104 -0.00000 0.00004 -0.00026 -0.00022 0.00082 D22 -3.14058 -0.00000 0.00009 -0.00025 -0.00016 -3.14074 D23 0.00074 -0.00000 -0.00003 -0.00020 -0.00023 0.00051 D24 -3.14106 -0.00000 0.00002 -0.00024 -0.00022 -3.14127 D25 3.14145 -0.00000 0.00008 -0.00004 0.00004 3.14149 D26 -0.00035 -0.00000 0.00013 -0.00008 0.00005 -0.00029 D27 0.00061 0.00000 0.00004 -0.00004 -0.00000 0.00061 D28 -3.14122 0.00000 -0.00001 0.00001 0.00000 -3.14122 D29 -3.14077 0.00000 -0.00001 -0.00001 -0.00002 -3.14079 D30 0.00058 0.00000 -0.00007 0.00005 -0.00001 0.00057 D31 -0.00115 0.00000 -0.00002 0.00014 0.00012 -0.00103 D32 3.14119 0.00000 -0.00008 0.00011 0.00003 3.14122 D33 3.14068 0.00000 0.00004 0.00008 0.00012 3.14080 D34 -0.00017 0.00000 -0.00003 0.00006 0.00003 -0.00014 D35 0.00032 0.00000 -0.00002 0.00001 -0.00001 0.00031 D36 -3.14124 -0.00000 -0.00008 0.00001 -0.00007 -3.14131 D37 3.14118 0.00000 0.00004 0.00004 0.00008 3.14126 D38 -0.00038 -0.00000 -0.00001 0.00003 0.00002 -0.00037 D39 -3.13382 0.00000 -0.00051 -0.00008 -0.00058 -3.13440 D40 -1.04686 0.00000 -0.00057 -0.00002 -0.00059 -1.04745 D41 1.06402 -0.00001 -0.00052 -0.00027 -0.00078 1.06324 D42 0.00774 0.00000 -0.00045 -0.00007 -0.00052 0.00722 D43 2.09470 0.00001 -0.00052 -0.00001 -0.00053 2.09417 D44 -2.07761 -0.00001 -0.00046 -0.00026 -0.00072 -2.07832 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009109 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-1.381816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001459 0.005790 0.000808 2 6 0 0.009746 0.077618 1.513222 3 7 0 1.245230 -0.042904 2.087456 4 6 0 1.622298 -0.019620 3.448593 5 6 0 0.702848 0.194730 4.480654 6 6 0 1.130352 0.210373 5.804269 7 6 0 2.469807 0.014649 6.113819 8 6 0 3.380899 -0.196895 5.083060 9 6 0 2.987750 -0.219346 3.746938 10 6 0 4.009278 -0.452409 2.661651 11 1 0 4.998805 -0.590681 3.095618 12 1 0 3.784335 -1.345994 2.070577 13 1 0 4.073558 0.392867 1.968550 14 1 0 4.428443 -0.350107 5.317225 15 1 0 2.806084 0.025865 7.143416 16 1 0 0.405123 0.377446 6.591856 17 1 0 -0.335928 0.346209 4.237263 18 1 0 -0.661398 -0.804847 -0.305679 19 1 0 -0.412364 0.937283 -0.389279 20 1 0 0.985747 -0.154907 -0.437678 21 8 0 -1.029492 0.234071 2.146685 22 1 0 2.002543 -0.173766 1.435819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514141 0.000000 3 N 2.429699 1.367732 0.000000 4 C 3.809854 2.521000 1.412592 0.000000 5 C 4.538355 3.049551 2.465369 1.398744 0.000000 6 C 5.915776 4.436943 3.727203 2.417461 1.391028 7 C 6.592551 5.217409 4.208860 2.796941 2.412841 8 C 6.106634 4.917700 3.682178 2.407402 2.772764 9 C 4.796051 3.734459 2.412755 1.411864 2.435278 10 C 4.832457 4.194767 2.852605 2.550344 3.828843 11 H 5.908222 5.276486 3.925018 3.442600 4.581532 12 H 4.519006 4.072449 2.854012 2.886624 4.204505 13 H 4.539144 4.101374 2.864171 2.892982 4.208516 14 H 6.927420 5.846219 4.545176 3.387544 3.857040 15 H 7.673538 6.286595 5.291855 3.880095 3.397414 16 H 6.613849 5.102818 4.601314 3.394007 2.139907 17 H 4.263480 2.758991 2.696876 2.142541 1.077610 18 H 1.091076 2.130159 3.153234 4.463900 5.076348 19 H 1.091374 2.129956 3.137292 4.448008 5.050875 20 H 1.089457 2.193777 2.540901 3.940381 4.938853 21 O 2.391602 1.227098 2.292288 2.965015 2.906882 22 H 2.468974 2.010080 1.007610 2.054167 3.331068 6 7 8 9 10 6 C 0.000000 7 C 1.388622 0.000000 8 C 2.398118 1.391871 0.000000 9 C 2.804853 2.434162 1.392944 0.000000 10 C 4.313182 3.808619 2.514631 1.508537 0.000000 11 H 4.789927 3.983942 2.592800 2.146263 1.089316 12 H 4.838012 4.463982 3.249344 2.171190 1.094743 13 H 4.838233 4.460753 3.244652 2.171738 1.094994 14 H 3.380644 2.145661 1.084277 2.135064 2.690398 15 H 2.153007 1.083180 2.150606 3.410161 4.665045 16 H 1.083589 2.150130 3.385495 3.888404 5.396768 17 H 2.150334 3.391688 3.850343 3.406921 4.690540 18 H 6.447674 7.189296 6.763747 5.484779 5.544770 19 H 6.424049 7.172758 6.754383 5.477852 5.548904 20 H 6.254298 6.719620 6.018061 4.639308 4.340056 21 O 4.247753 5.294469 5.315974 4.347946 5.111326 22 H 4.471200 4.705052 3.899072 2.512763 2.367972 11 12 13 14 15 11 H 0.000000 12 H 1.759585 0.000000 13 H 1.758900 1.765700 0.000000 14 H 2.306237 3.456499 3.448417 0.000000 15 H 4.644656 5.345341 5.340452 2.471513 0.000000 16 H 5.853449 5.901803 5.901916 4.282653 2.488461 17 H 5.535386 4.953246 4.959113 4.934614 4.291922 18 H 6.607010 5.069909 5.387619 7.598047 8.258483 19 H 6.615128 5.373689 5.096983 7.593087 8.242002 20 H 5.364579 3.942351 3.952792 6.708887 7.798673 21 O 6.158007 5.067083 5.108627 6.338978 6.302565 22 H 3.450555 2.225268 2.212234 4.580546 5.767339 16 17 18 19 20 16 H 0.000000 17 H 2.468653 0.000000 18 H 7.078932 4.697784 0.000000 19 H 7.051096 4.664772 1.761824 0.000000 20 H 7.073534 4.883955 1.775650 1.774806 0.000000 21 O 4.673139 2.205475 2.688667 2.703048 3.300216 22 H 5.425892 3.686042 3.244635 3.224467 2.131718 21 22 21 O 0.000000 22 H 3.140843 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.534934 0.542675 0.017651 2 6 0 -2.272203 -0.292492 -0.007482 3 7 0 -1.108086 0.425008 0.019281 4 6 0 0.233611 -0.016790 0.010480 5 6 0 0.579759 -1.371995 0.019752 6 6 0 1.918259 -1.750592 0.013278 7 6 0 2.921381 -0.790494 -0.001789 8 6 0 2.571623 0.556692 -0.009610 9 6 0 1.241866 0.971427 -0.003973 10 6 0 0.908266 2.442587 -0.013200 11 1 0 1.820197 3.038123 -0.031294 12 1 0 0.316949 2.724408 -0.890345 13 1 0 0.342221 2.741833 0.875088 14 1 0 3.349534 1.311928 -0.021024 15 1 0 3.964647 -1.081777 -0.007212 16 1 0 2.169294 -2.804678 0.020321 17 1 0 -0.200948 -2.114695 0.031346 18 1 0 -4.133292 0.295735 -0.860663 19 1 0 -4.114951 0.269547 0.900871 20 1 0 -3.352216 1.616595 0.032749 21 8 0 -2.322682 -1.517900 -0.047428 22 1 0 -1.229154 1.425014 0.043977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0654027 0.7653016 0.5623707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8254819686 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.20D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000014 0.000021 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= 9166512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 1.38D-15 for 1236 662. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1693 486. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044197 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0043 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 -0.000011225 0.000031763 -0.000007584 2 6 0.000020181 -0.000011459 0.000047111 3 7 -0.000046898 0.000007457 -0.000072154 4 6 0.000023011 0.000001385 0.000062909 5 6 0.000000580 0.000011299 -0.000018958 6 6 -0.000001759 -0.000002902 0.000009468 7 6 0.000000918 0.000001849 -0.000008551 8 6 0.000006489 -0.000000645 0.000006301 9 6 -0.000007580 -0.000007047 -0.000008970 10 6 0.000008760 0.000007441 0.000004002 11 1 -0.000000538 -0.000004132 -0.000001896 12 1 -0.000003207 -0.000006465 -0.000002316 13 1 0.000000340 0.000001119 -0.000006258 14 1 0.000001429 -0.000001134 0.000000282 15 1 0.000005355 0.000003022 0.000001175 16 1 0.000005531 0.000001794 0.000001904 17 1 -0.000000761 -0.000002978 0.000004513 18 1 0.000001476 -0.000016867 -0.000003601 19 1 -0.000002145 -0.000005717 -0.000001943 20 1 -0.000000662 -0.000009919 -0.000011493 21 8 -0.000004659 0.000004554 -0.000000067 22 1 0.000005364 -0.000002420 0.000006126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072154 RMS 0.000016468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057235 RMS 0.000008023 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.71D-07 DEPred=-1.38D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.55D-03 DXMaxT set to 3.99D-01 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00636 0.00901 0.01479 0.01750 Eigenvalues --- 0.01819 0.01926 0.02035 0.02132 0.02181 Eigenvalues --- 0.02189 0.02202 0.02210 0.02240 0.04055 Eigenvalues --- 0.06605 0.06984 0.07164 0.07528 0.15526 Eigenvalues --- 0.15900 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16213 0.16270 0.16449 Eigenvalues --- 0.21929 0.22466 0.23283 0.23785 0.24547 Eigenvalues --- 0.25117 0.27208 0.30849 0.31570 0.33521 Eigenvalues --- 0.33738 0.34225 0.34498 0.34810 0.34864 Eigenvalues --- 0.35336 0.35518 0.35589 0.35845 0.40886 Eigenvalues --- 0.41322 0.42111 0.44471 0.45617 0.46485 Eigenvalues --- 0.46771 0.46927 0.47171 0.57073 0.76921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.10985526D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.41270 -0.35979 -0.13742 0.08089 0.00361 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096866 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86131 0.00003 -0.00013 0.00019 0.00006 2.86137 R2 2.06183 0.00001 0.00002 0.00004 0.00006 2.06189 R3 2.06240 -0.00000 -0.00010 0.00004 -0.00006 2.06234 R4 2.05878 0.00001 0.00004 -0.00000 0.00004 2.05881 R5 2.58464 -0.00002 -0.00018 0.00007 -0.00011 2.58453 R6 2.31888 0.00000 0.00004 -0.00002 0.00002 2.31890 R7 2.66941 0.00006 0.00006 0.00011 0.00016 2.66958 R8 1.90411 0.00000 0.00001 -0.00001 0.00000 1.90411 R9 2.64324 -0.00000 -0.00002 0.00001 -0.00001 2.64323 R10 2.66804 0.00000 -0.00001 0.00001 0.00001 2.66804 R11 2.62866 0.00001 0.00001 0.00001 0.00002 2.62868 R12 2.03639 0.00000 -0.00001 0.00000 -0.00000 2.03638 R13 2.62411 -0.00000 -0.00001 -0.00000 -0.00001 2.62411 R14 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R15 2.63025 -0.00000 0.00001 -0.00001 -0.00000 2.63025 R16 2.04691 0.00000 0.00000 0.00001 0.00001 2.04692 R17 2.63228 0.00001 -0.00001 0.00002 0.00001 2.63229 R18 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R19 2.85072 0.00000 -0.00003 0.00004 0.00000 2.85073 R20 2.05851 0.00000 -0.00001 0.00001 -0.00001 2.05850 R21 2.06876 0.00001 0.00000 0.00002 0.00003 2.06879 R22 2.06924 0.00000 -0.00007 0.00005 -0.00002 2.06922 A1 1.89563 -0.00000 -0.00011 0.00004 -0.00008 1.89555 A2 1.89506 0.00001 0.00013 0.00001 0.00014 1.89519 A3 1.98676 0.00001 0.00006 0.00002 0.00008 1.98685 A4 1.87902 0.00000 0.00001 0.00002 0.00003 1.87905 A5 1.90311 -0.00001 -0.00017 -0.00008 -0.00025 1.90286 A6 1.90139 -0.00000 0.00008 0.00001 0.00008 1.90148 A7 2.00438 0.00001 0.00003 0.00001 0.00004 2.00442 A8 2.11420 -0.00001 -0.00014 0.00005 -0.00009 2.11411 A9 2.16460 0.00000 0.00011 -0.00006 0.00006 2.16466 A10 2.27080 -0.00001 -0.00001 0.00001 0.00000 2.27080 A11 2.00297 0.00001 0.00014 -0.00004 0.00009 2.00306 A12 2.00940 -0.00001 -0.00013 0.00003 -0.00010 2.00930 A13 2.13890 -0.00001 -0.00001 -0.00003 -0.00004 2.13885 A14 2.04816 0.00001 -0.00003 0.00004 0.00001 2.04818 A15 2.09612 0.00000 0.00004 -0.00001 0.00003 2.09615 A16 2.09647 -0.00000 -0.00002 0.00001 -0.00001 2.09645 A17 2.08121 0.00000 -0.00000 0.00002 0.00002 2.08123 A18 2.10550 -0.00000 0.00003 -0.00003 -0.00000 2.10550 A19 2.10247 -0.00000 -0.00001 0.00000 -0.00001 2.10246 A20 2.08019 0.00000 0.00001 0.00001 0.00002 2.08022 A21 2.10052 -0.00000 0.00000 -0.00001 -0.00001 2.10051 A22 2.08030 0.00000 0.00003 -0.00000 0.00003 2.08032 A23 2.10586 -0.00000 -0.00000 0.00000 -0.00000 2.10586 A24 2.09703 -0.00000 -0.00003 0.00000 -0.00003 2.09700 A25 2.12709 -0.00000 -0.00002 0.00001 -0.00001 2.12708 A26 2.08742 -0.00000 -0.00000 -0.00001 -0.00001 2.08741 A27 2.06867 0.00000 0.00002 0.00000 0.00002 2.06870 A28 2.06392 -0.00000 -0.00001 -0.00000 -0.00002 2.06390 A29 2.12320 0.00001 0.00000 0.00004 0.00004 2.12324 A30 2.09607 -0.00001 0.00001 -0.00004 -0.00003 2.09604 A31 1.92637 -0.00000 0.00002 -0.00002 0.00000 1.92638 A32 1.95563 -0.00000 0.00003 -0.00004 -0.00001 1.95562 A33 1.95613 0.00000 -0.00007 0.00007 0.00000 1.95613 A34 1.87354 -0.00000 -0.00006 -0.00001 -0.00007 1.87347 A35 1.87217 0.00000 0.00010 -0.00003 0.00007 1.87224 A36 1.87592 0.00000 -0.00002 0.00002 -0.00000 1.87592 D1 2.14505 -0.00001 -0.00274 -0.00028 -0.00302 2.14203 D2 -0.99778 -0.00001 -0.00264 -0.00022 -0.00286 -1.00065 D3 -2.09956 -0.00000 -0.00272 -0.00024 -0.00296 -2.10252 D4 1.04079 -0.00000 -0.00262 -0.00018 -0.00280 1.03799 D5 0.02144 0.00000 -0.00248 -0.00022 -0.00270 0.01874 D6 -3.12140 0.00000 -0.00238 -0.00015 -0.00253 -3.12393 D7 3.13887 0.00000 0.00046 0.00003 0.00049 3.13936 D8 -0.00939 -0.00000 0.00074 -0.00020 0.00053 -0.00886 D9 -0.00144 0.00000 0.00036 -0.00003 0.00033 -0.00111 D10 3.13349 -0.00000 0.00064 -0.00027 0.00037 3.13385 D11 -0.04268 -0.00000 0.00220 -0.00031 0.00189 -0.04079 D12 3.10245 -0.00001 0.00215 -0.00056 0.00159 3.10404 D13 3.10560 0.00000 0.00192 -0.00008 0.00185 3.10745 D14 -0.03246 -0.00000 0.00187 -0.00032 0.00155 -0.03091 D15 -3.13920 -0.00000 0.00008 -0.00033 -0.00024 -3.13944 D16 0.00300 0.00000 -0.00006 -0.00010 -0.00016 0.00284 D17 -0.00124 -0.00000 0.00014 -0.00008 0.00006 -0.00117 D18 3.14096 0.00000 -0.00000 0.00015 0.00015 3.14111 D19 3.13897 0.00000 -0.00002 0.00026 0.00024 3.13921 D20 -0.00260 0.00000 0.00002 0.00020 0.00022 -0.00237 D21 0.00082 -0.00000 -0.00008 0.00002 -0.00005 0.00077 D22 -3.14074 -0.00000 -0.00003 -0.00004 -0.00007 -3.14081 D23 0.00051 0.00000 -0.00011 0.00012 0.00001 0.00052 D24 -3.14127 0.00000 -0.00008 0.00009 0.00000 -3.14127 D25 3.14149 -0.00000 0.00004 -0.00011 -0.00008 3.14141 D26 -0.00029 -0.00000 0.00006 -0.00015 -0.00009 -0.00038 D27 0.00061 -0.00000 0.00002 -0.00011 -0.00009 0.00051 D28 -3.14122 -0.00000 -0.00000 -0.00006 -0.00006 -3.14128 D29 -3.14079 -0.00000 -0.00001 -0.00007 -0.00008 -3.14087 D30 0.00057 -0.00000 -0.00003 -0.00002 -0.00005 0.00052 D31 -0.00103 0.00000 0.00005 0.00006 0.00010 -0.00093 D32 3.14122 0.00000 -0.00002 0.00009 0.00008 3.14130 D33 3.14080 0.00000 0.00007 0.00000 0.00007 3.14087 D34 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D35 0.00031 -0.00000 -0.00002 -0.00001 -0.00003 0.00028 D36 -3.14131 0.00000 -0.00006 0.00005 -0.00001 -3.14132 D37 3.14126 -0.00000 0.00005 -0.00005 -0.00000 3.14125 D38 -0.00037 -0.00000 -0.00000 0.00001 0.00001 -0.00035 D39 -3.13440 0.00000 -0.00046 0.00017 -0.00029 -3.13469 D40 -1.04745 -0.00000 -0.00049 0.00012 -0.00037 -1.04782 D41 1.06324 -0.00000 -0.00055 0.00017 -0.00038 1.06286 D42 0.00722 0.00000 -0.00041 0.00011 -0.00030 0.00692 D43 2.09417 -0.00000 -0.00045 0.00006 -0.00039 2.09378 D44 -2.07832 -0.00000 -0.00050 0.00011 -0.00040 -2.07872 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006787 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-3.043612D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001362 0.005694 0.000781 2 6 0 0.009916 0.078983 1.513154 3 7 0 1.245174 -0.043078 2.087412 4 6 0 1.622322 -0.019632 3.448614 5 6 0 0.702813 0.194456 4.480668 6 6 0 1.130295 0.209991 5.804303 7 6 0 2.469775 0.014428 6.113833 8 6 0 3.380912 -0.196955 5.083083 9 6 0 2.987793 -0.219282 3.746944 10 6 0 4.009392 -0.452158 2.661681 11 1 0 4.998955 -0.590104 3.095662 12 1 0 3.784748 -1.345926 2.070745 13 1 0 4.073366 0.393021 1.968451 14 1 0 4.428457 -0.350109 5.317280 15 1 0 2.806055 0.025610 7.143434 16 1 0 0.405049 0.376856 6.591917 17 1 0 -0.335992 0.345740 4.237285 18 1 0 -0.660539 -0.806145 -0.304697 19 1 0 -0.413685 0.936216 -0.390230 20 1 0 0.985692 -0.154455 -0.437862 21 8 0 -1.029083 0.237663 2.146478 22 1 0 2.002348 -0.175389 1.435905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514172 0.000000 3 N 2.429707 1.367674 0.000000 4 C 3.809948 2.521028 1.412679 0.000000 5 C 4.538398 3.049521 2.465411 1.398737 0.000000 6 C 5.915834 4.436933 3.727267 2.417455 1.391040 7 C 6.592613 5.217406 4.208921 2.796914 2.412839 8 C 6.106735 4.917738 3.682268 2.407399 2.772782 9 C 4.796157 3.734505 2.412844 1.411868 2.435296 10 C 4.832631 4.194882 2.852724 2.550382 3.828876 11 H 5.908401 5.276601 3.925134 3.442625 4.581552 12 H 4.519473 4.073159 2.854317 2.886809 4.204620 13 H 4.539049 4.100920 2.864089 2.892885 4.208479 14 H 6.927548 5.846280 4.545284 3.387554 3.857058 15 H 7.673604 6.286596 5.291921 3.880073 3.397420 16 H 6.613909 5.102812 4.601382 3.394010 2.139931 17 H 4.263497 2.758931 2.696890 2.142543 1.077607 18 H 1.091107 2.130151 3.152174 4.462892 5.075397 19 H 1.091341 2.130061 3.138398 4.449236 5.051973 20 H 1.089477 2.193876 2.541012 3.940580 4.938997 21 O 2.391578 1.227110 2.292281 2.965082 2.906850 22 H 2.469072 2.010089 1.007611 2.054186 3.331090 6 7 8 9 10 6 C 0.000000 7 C 1.388619 0.000000 8 C 2.398133 1.391869 0.000000 9 C 2.804871 2.434158 1.392949 0.000000 10 C 4.313202 3.808605 2.514617 1.508540 0.000000 11 H 4.789929 3.983913 2.592773 2.146264 1.089313 12 H 4.838022 4.463886 3.249214 2.171199 1.094756 13 H 4.838278 4.460833 3.244764 2.171733 1.094983 14 H 3.380647 2.145651 1.084276 2.135084 2.690396 15 H 2.153008 1.083184 2.150591 3.410153 4.665017 16 H 1.083587 2.150119 3.385498 3.888421 5.396786 17 H 2.150342 3.391685 3.850359 3.406938 4.690579 18 H 6.446666 7.188166 6.762589 5.483660 5.543732 19 H 6.425225 7.174042 6.755753 5.479182 5.550258 20 H 6.254467 6.719801 6.018281 4.639527 4.340341 21 O 4.247748 5.294502 5.316070 4.348055 5.111509 22 H 4.471230 4.705054 3.899078 2.512754 2.367986 11 12 13 14 15 11 H 0.000000 12 H 1.759551 0.000000 13 H 1.758935 1.765701 0.000000 14 H 2.306220 3.456299 3.448621 0.000000 15 H 4.644607 5.345196 5.340554 2.471475 0.000000 16 H 5.853442 5.901808 5.901970 4.282638 2.488448 17 H 5.535410 4.953395 4.959061 4.934629 4.291928 18 H 6.605981 5.068990 5.386563 7.596873 8.257345 19 H 6.616477 5.375073 5.098242 7.594514 8.243302 20 H 5.364873 3.943022 3.952696 6.709140 7.798858 21 O 6.158198 5.068181 5.107918 6.339101 6.302604 22 H 3.450571 2.224889 2.212648 4.580568 5.767342 16 17 18 19 20 16 H 0.000000 17 H 2.468684 0.000000 18 H 7.078012 4.696996 0.000000 19 H 7.052204 4.665683 1.761839 0.000000 20 H 7.073699 4.884060 1.775531 1.774849 0.000000 21 O 4.673118 2.205341 2.689539 2.702144 3.300286 22 H 5.425938 3.686074 3.243226 3.226089 2.131907 21 22 21 O 0.000000 22 H 3.140876 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.534993 0.542732 0.016516 2 6 0 -2.272209 -0.292455 -0.007043 3 7 0 -1.108139 0.425052 0.018608 4 6 0 0.233642 -0.016779 0.010177 5 6 0 0.579719 -1.371998 0.018936 6 6 0 1.918218 -1.750644 0.012568 7 6 0 2.921363 -0.790564 -0.001873 8 6 0 2.571672 0.556641 -0.009287 9 6 0 1.241924 0.971426 -0.003728 10 6 0 0.908422 2.442613 -0.012486 11 1 0 1.820396 3.038098 -0.029899 12 1 0 0.317599 2.724859 -0.889844 13 1 0 0.341906 2.741497 0.875612 14 1 0 3.349631 1.311831 -0.020284 15 1 0 3.964627 -1.081868 -0.007159 16 1 0 2.169239 -2.804733 0.019206 17 1 0 -0.201015 -2.114676 0.029973 18 1 0 -4.131753 0.296441 -0.863105 19 1 0 -4.116639 0.269065 0.898457 20 1 0 -3.352372 1.616675 0.032471 21 8 0 -2.322760 -1.517934 -0.045053 22 1 0 -1.229112 1.425100 0.042058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653825 0.7652845 0.5623526 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8209484622 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.19D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000012 0.000010 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1236 662. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1127 367. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044228 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0043 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 0.000004523 -0.000003097 -0.000013297 2 6 -0.000015654 0.000002782 0.000009425 3 7 0.000007173 0.000004928 -0.000002227 4 6 0.000004885 -0.000009759 0.000018261 5 6 0.000004146 0.000004861 -0.000004381 6 6 0.000001298 0.000002531 0.000000525 7 6 0.000003416 -0.000001094 -0.000000695 8 6 0.000000418 0.000003586 0.000002060 9 6 -0.000007852 -0.000003144 -0.000007267 10 6 -0.000000512 -0.000003206 -0.000000918 11 1 0.000000902 -0.000000613 -0.000001293 12 1 -0.000002488 -0.000002642 -0.000001242 13 1 0.000001914 0.000003100 -0.000006036 14 1 0.000001778 -0.000000069 -0.000002304 15 1 0.000003069 0.000001819 -0.000000277 16 1 0.000003261 0.000002185 0.000001002 17 1 -0.000000496 0.000001413 0.000001876 18 1 -0.000002448 -0.000006490 0.000000027 19 1 -0.000006408 0.000002421 0.000002971 20 1 -0.000003853 -0.000001506 0.000002569 21 8 0.000005785 0.000001401 0.000003906 22 1 -0.000002858 0.000000591 -0.000002685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018261 RMS 0.000004956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013434 RMS 0.000002707 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.17D-08 DEPred=-3.04D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.84D-03 DXMaxT set to 3.99D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00589 0.00751 0.01478 0.01714 Eigenvalues --- 0.01811 0.01952 0.02039 0.02147 0.02182 Eigenvalues --- 0.02189 0.02201 0.02210 0.02271 0.04049 Eigenvalues --- 0.06696 0.06997 0.07164 0.07513 0.15864 Eigenvalues --- 0.15888 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16050 0.16261 0.16325 0.17095 Eigenvalues --- 0.21976 0.22483 0.23378 0.24052 0.24509 Eigenvalues --- 0.25354 0.27558 0.30862 0.31639 0.33663 Eigenvalues --- 0.34045 0.34271 0.34499 0.34684 0.35200 Eigenvalues --- 0.35333 0.35519 0.35586 0.35835 0.39007 Eigenvalues --- 0.41233 0.42547 0.45374 0.45715 0.46579 Eigenvalues --- 0.46829 0.47026 0.47232 0.55869 0.75947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.56575754D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41737 -0.41737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039677 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86137 0.00001 0.00002 0.00002 0.00005 2.86142 R2 2.06189 0.00000 0.00002 0.00001 0.00003 2.06192 R3 2.06234 0.00000 -0.00003 0.00001 -0.00001 2.06232 R4 2.05881 -0.00000 0.00002 -0.00001 0.00001 2.05882 R5 2.58453 0.00001 -0.00005 0.00002 -0.00003 2.58450 R6 2.31890 -0.00000 0.00001 -0.00001 0.00000 2.31891 R7 2.66958 0.00001 0.00007 -0.00001 0.00006 2.66964 R8 1.90411 0.00000 0.00000 0.00000 0.00000 1.90411 R9 2.64323 -0.00000 -0.00001 -0.00001 -0.00002 2.64321 R10 2.66804 -0.00001 0.00000 -0.00003 -0.00002 2.66802 R11 2.62868 0.00000 0.00001 -0.00000 0.00001 2.62869 R12 2.03638 0.00000 -0.00000 0.00001 0.00000 2.03639 R13 2.62411 0.00000 -0.00000 0.00000 0.00000 2.62411 R14 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R15 2.63025 -0.00000 -0.00000 0.00000 -0.00000 2.63025 R16 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R17 2.63229 0.00000 0.00000 0.00000 0.00001 2.63230 R18 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R19 2.85073 0.00000 0.00000 0.00001 0.00001 2.85073 R20 2.05850 0.00000 -0.00000 0.00000 0.00000 2.05851 R21 2.06879 0.00000 0.00001 0.00000 0.00001 2.06880 R22 2.06922 0.00001 -0.00001 0.00002 0.00001 2.06923 A1 1.89555 0.00000 -0.00003 0.00002 -0.00002 1.89554 A2 1.89519 -0.00000 0.00006 -0.00004 0.00002 1.89522 A3 1.98685 -0.00000 0.00003 -0.00003 0.00001 1.98685 A4 1.87905 0.00000 0.00001 0.00002 0.00003 1.87907 A5 1.90286 -0.00000 -0.00011 0.00002 -0.00009 1.90277 A6 1.90148 0.00000 0.00004 0.00002 0.00005 1.90153 A7 2.00442 -0.00000 0.00002 -0.00002 -0.00001 2.00441 A8 2.11411 0.00001 -0.00004 0.00004 -0.00000 2.11411 A9 2.16466 -0.00000 0.00002 -0.00001 0.00001 2.16467 A10 2.27080 -0.00000 0.00000 -0.00002 -0.00002 2.27078 A11 2.00306 -0.00000 0.00004 -0.00001 0.00003 2.00309 A12 2.00930 0.00000 -0.00004 0.00003 -0.00001 2.00929 A13 2.13885 -0.00000 -0.00002 -0.00000 -0.00002 2.13883 A14 2.04818 -0.00000 0.00001 -0.00001 -0.00001 2.04817 A15 2.09615 0.00000 0.00001 0.00002 0.00003 2.09618 A16 2.09645 -0.00000 -0.00001 -0.00000 -0.00001 2.09644 A17 2.08123 0.00000 0.00001 0.00001 0.00001 2.08124 A18 2.10550 -0.00000 -0.00000 -0.00000 -0.00000 2.10550 A19 2.10246 -0.00000 -0.00001 -0.00000 -0.00001 2.10245 A20 2.08022 0.00000 0.00001 0.00000 0.00001 2.08023 A21 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10050 A22 2.08032 -0.00000 0.00001 -0.00000 0.00001 2.08033 A23 2.10586 0.00000 -0.00000 -0.00000 -0.00000 2.10585 A24 2.09700 0.00000 -0.00001 0.00001 -0.00001 2.09700 A25 2.12708 0.00000 -0.00000 0.00000 -0.00000 2.12708 A26 2.08741 -0.00000 -0.00001 0.00000 -0.00000 2.08740 A27 2.06870 -0.00000 0.00001 -0.00001 0.00000 2.06870 A28 2.06390 -0.00000 -0.00001 -0.00001 -0.00002 2.06388 A29 2.12324 0.00000 0.00002 0.00000 0.00002 2.12326 A30 2.09604 -0.00000 -0.00001 0.00001 -0.00000 2.09604 A31 1.92638 -0.00000 0.00000 -0.00001 -0.00001 1.92637 A32 1.95562 -0.00000 -0.00000 -0.00001 -0.00001 1.95561 A33 1.95613 0.00000 0.00000 0.00001 0.00001 1.95614 A34 1.87347 0.00000 -0.00003 0.00001 -0.00002 1.87346 A35 1.87224 -0.00000 0.00003 -0.00001 0.00002 1.87225 A36 1.87592 0.00000 -0.00000 0.00000 0.00000 1.87592 D1 2.14203 -0.00000 -0.00126 -0.00019 -0.00145 2.14058 D2 -1.00065 -0.00000 -0.00119 -0.00015 -0.00135 -1.00199 D3 -2.10252 -0.00000 -0.00124 -0.00018 -0.00141 -2.10394 D4 1.03799 -0.00000 -0.00117 -0.00014 -0.00131 1.03668 D5 0.01874 -0.00000 -0.00112 -0.00020 -0.00133 0.01742 D6 -3.12393 -0.00000 -0.00106 -0.00016 -0.00122 -3.12516 D7 3.13936 0.00000 0.00021 0.00011 0.00032 3.13968 D8 -0.00886 0.00000 0.00022 -0.00003 0.00019 -0.00867 D9 -0.00111 0.00000 0.00014 0.00008 0.00021 -0.00090 D10 3.13385 -0.00000 0.00015 -0.00007 0.00008 3.13394 D11 -0.04079 -0.00000 0.00079 -0.00053 0.00026 -0.04053 D12 3.10404 -0.00000 0.00066 -0.00037 0.00029 3.10433 D13 3.10745 -0.00000 0.00077 -0.00038 0.00039 3.10784 D14 -0.03091 -0.00000 0.00065 -0.00022 0.00042 -0.03049 D15 -3.13944 0.00000 -0.00010 0.00013 0.00003 -3.13941 D16 0.00284 0.00000 -0.00007 0.00009 0.00003 0.00287 D17 -0.00117 -0.00000 0.00003 -0.00003 -0.00001 -0.00118 D18 3.14111 -0.00000 0.00006 -0.00007 -0.00000 3.14111 D19 3.13921 -0.00000 0.00010 -0.00013 -0.00003 3.13918 D20 -0.00237 -0.00000 0.00009 -0.00010 -0.00001 -0.00238 D21 0.00077 0.00000 -0.00002 0.00003 0.00000 0.00077 D22 -3.14081 0.00000 -0.00003 0.00005 0.00002 -3.14079 D23 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00052 D24 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D25 3.14141 0.00000 -0.00003 0.00002 -0.00001 3.14141 D26 -0.00038 0.00000 -0.00004 0.00003 -0.00001 -0.00039 D27 0.00051 0.00000 -0.00004 0.00006 0.00002 0.00053 D28 -3.14128 -0.00000 -0.00002 0.00001 -0.00002 -3.14129 D29 -3.14087 0.00000 -0.00004 0.00005 0.00002 -3.14086 D30 0.00052 -0.00000 -0.00002 0.00000 -0.00002 0.00050 D31 -0.00093 -0.00000 0.00004 -0.00006 -0.00002 -0.00095 D32 3.14130 -0.00000 0.00003 -0.00004 -0.00001 3.14129 D33 3.14087 -0.00000 0.00003 -0.00002 0.00001 3.14088 D34 -0.00010 0.00000 0.00002 0.00001 0.00003 -0.00007 D35 0.00028 0.00000 -0.00001 0.00002 0.00001 0.00029 D36 -3.14132 0.00000 -0.00001 -0.00000 -0.00001 -3.14133 D37 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D38 -0.00035 -0.00000 0.00001 -0.00002 -0.00002 -0.00037 D39 -3.13469 0.00000 -0.00012 0.00005 -0.00007 -3.13476 D40 -1.04782 -0.00000 -0.00016 0.00005 -0.00010 -1.04792 D41 1.06286 0.00000 -0.00016 0.00006 -0.00010 1.06276 D42 0.00692 0.00000 -0.00013 0.00007 -0.00005 0.00687 D43 2.09378 -0.00000 -0.00016 0.00008 -0.00008 2.09370 D44 -2.07872 0.00000 -0.00016 0.00009 -0.00008 -2.07880 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001847 0.001800 NO RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-7.828805D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001341 0.005670 0.000774 2 6 0 0.009971 0.079423 1.513150 3 7 0 1.245185 -0.042993 2.087393 4 6 0 1.622335 -0.019629 3.448631 5 6 0 0.702813 0.194452 4.480663 6 6 0 1.130279 0.209938 5.804307 7 6 0 2.469753 0.014324 6.113836 8 6 0 3.380899 -0.197037 5.083090 9 6 0 2.987793 -0.219317 3.746942 10 6 0 4.009408 -0.452161 2.661681 11 1 0 4.998971 -0.590070 3.095675 12 1 0 3.784805 -1.345962 2.070768 13 1 0 4.073348 0.393004 1.968424 14 1 0 4.428438 -0.350220 5.317297 15 1 0 2.806030 0.025481 7.143440 16 1 0 0.405038 0.376801 6.591924 17 1 0 -0.335987 0.345768 4.237273 18 1 0 -0.659779 -0.806949 -0.304380 19 1 0 -0.414652 0.935653 -0.390496 20 1 0 0.985773 -0.153734 -0.437920 21 8 0 -1.028956 0.238640 2.146461 22 1 0 2.002319 -0.175661 1.435908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514198 0.000000 3 N 2.429712 1.367660 0.000000 4 C 3.809984 2.521035 1.412712 0.000000 5 C 4.538404 3.049491 2.465419 1.398729 0.000000 6 C 5.915845 4.436908 3.727281 2.417443 1.391043 7 C 6.592622 5.217382 4.208930 2.796889 2.412836 8 C 6.106754 4.917729 3.682282 2.407380 2.772783 9 C 4.796175 3.734500 2.412856 1.411857 2.435300 10 C 4.832663 4.194901 2.852744 2.550390 3.828887 11 H 5.908437 5.276621 3.925154 3.442623 4.581555 12 H 4.519555 4.073331 2.854412 2.886856 4.204657 13 H 4.539044 4.100810 2.864045 2.892878 4.208477 14 H 6.927573 5.846279 4.545301 3.387538 3.857059 15 H 7.673614 6.286575 5.291931 3.880050 3.397419 16 H 6.613922 5.102789 4.601399 3.394003 2.139940 17 H 4.263494 2.758890 2.696891 2.142544 1.077609 18 H 1.091123 2.130173 3.151682 4.462399 5.075047 19 H 1.091334 2.130094 3.138908 4.449806 5.052355 20 H 1.089481 2.193906 2.541016 3.940618 4.939004 21 O 2.391603 1.227112 2.292275 2.965079 2.906798 22 H 2.469090 2.010096 1.007613 2.054212 3.331101 6 7 8 9 10 6 C 0.000000 7 C 1.388619 0.000000 8 C 2.398139 1.391869 0.000000 9 C 2.804883 2.434161 1.392954 0.000000 10 C 4.313218 3.808611 2.514624 1.508544 0.000000 11 H 4.789935 3.983909 2.592769 2.146263 1.089314 12 H 4.838041 4.463871 3.249193 2.171202 1.094762 13 H 4.838302 4.460870 3.244808 2.171749 1.094988 14 H 3.380651 2.145650 1.084276 2.135090 2.690405 15 H 2.153008 1.083186 2.150589 3.410156 4.665022 16 H 1.083586 2.150117 3.385501 3.888431 5.396801 17 H 2.150345 3.391684 3.850362 3.406943 4.690590 18 H 6.446272 7.187625 6.761945 5.483001 5.542986 19 H 6.425656 7.174606 6.756429 5.479870 5.551046 20 H 6.254481 6.719818 6.018310 4.639553 4.340386 21 O 4.247700 5.294464 5.316053 4.348049 5.111533 22 H 4.471247 4.705061 3.899086 2.512756 2.367990 11 12 13 14 15 11 H 0.000000 12 H 1.759547 0.000000 13 H 1.758951 1.765711 0.000000 14 H 2.306218 3.456258 3.448684 0.000000 15 H 4.644599 5.345172 5.340595 2.471468 0.000000 16 H 5.853445 5.901829 5.901992 4.282637 2.488445 17 H 5.535415 4.953445 4.959047 4.934632 4.291930 18 H 6.605215 5.068154 5.385909 7.596170 8.256803 19 H 6.617291 5.375781 5.099129 7.595254 8.243870 20 H 5.364927 3.943285 3.952536 6.709178 7.798877 21 O 6.158220 5.068430 5.107743 6.339093 6.302567 22 H 3.450577 2.224838 2.212717 4.580579 5.767350 16 17 18 19 20 16 H 0.000000 17 H 2.468697 0.000000 18 H 7.077719 4.696829 0.000000 19 H 7.052545 4.665875 1.761865 0.000000 20 H 7.073713 4.884053 1.775490 1.774881 0.000000 21 O 4.673068 2.205261 2.690013 2.701730 3.300321 22 H 5.425958 3.686083 3.242513 3.226844 2.131919 21 22 21 O 0.000000 22 H 3.140885 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535012 0.542740 0.016174 2 6 0 -2.272197 -0.292463 -0.006896 3 7 0 -1.108152 0.425065 0.018549 4 6 0 0.233660 -0.016775 0.010096 5 6 0 0.579705 -1.371995 0.018752 6 6 0 1.918203 -1.750655 0.012398 7 6 0 2.921350 -0.790576 -0.001934 8 6 0 2.571674 0.556633 -0.009230 9 6 0 1.241925 0.971431 -0.003684 10 6 0 0.908439 2.442627 -0.012302 11 1 0 1.820428 3.038098 -0.029559 12 1 0 0.317726 2.724981 -0.889706 13 1 0 0.341819 2.741424 0.875764 14 1 0 3.349643 1.311815 -0.020133 15 1 0 3.964616 -1.081885 -0.007194 16 1 0 2.169224 -2.804744 0.018959 17 1 0 -0.201037 -2.114667 0.029698 18 1 0 -4.130982 0.297118 -0.864188 19 1 0 -4.117446 0.268449 0.897392 20 1 0 -3.352394 1.616675 0.032992 21 8 0 -2.322737 -1.517957 -0.044479 22 1 0 -1.229116 1.425123 0.041719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653652 0.7652871 0.5623511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8201683036 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.19D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000004 0.000001 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= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1740 1605. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1265 646. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044239 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0043 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 0.000004031 -0.000007836 -0.000006333 2 6 -0.000019932 0.000000878 -0.000006661 3 7 0.000018404 0.000000243 0.000020266 4 6 -0.000003591 -0.000003322 -0.000010611 5 6 0.000001443 0.000004090 0.000005528 6 6 0.000002840 0.000000429 -0.000001984 7 6 0.000004844 0.000001967 0.000001088 8 6 -0.000000516 0.000000232 -0.000000085 9 6 -0.000000663 -0.000001565 -0.000000985 10 6 -0.000002677 -0.000005741 -0.000002203 11 1 0.000000380 0.000000459 -0.000002145 12 1 -0.000001820 0.000000171 -0.000000430 13 1 0.000001456 0.000000644 -0.000002831 14 1 0.000001842 0.000000285 -0.000002517 15 1 0.000002616 0.000001309 -0.000001188 16 1 0.000002522 0.000001984 0.000000774 17 1 0.000002009 0.000002035 0.000001316 18 1 -0.000003070 -0.000000571 0.000002412 19 1 -0.000006220 0.000000212 0.000003103 20 1 -0.000004491 0.000001419 0.000005277 21 8 0.000006528 0.000001210 0.000000665 22 1 -0.000005933 0.000001469 -0.000002457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020266 RMS 0.000005290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013998 RMS 0.000002490 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.11D-08 DEPred=-7.83D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.41D-03 DXMaxT set to 3.99D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.00263 0.00677 0.01481 0.01729 Eigenvalues --- 0.01804 0.01981 0.02071 0.02159 0.02181 Eigenvalues --- 0.02189 0.02208 0.02212 0.02324 0.04028 Eigenvalues --- 0.06875 0.06989 0.07206 0.07613 0.15850 Eigenvalues --- 0.15957 0.15997 0.16000 0.16000 0.16003 Eigenvalues --- 0.16009 0.16042 0.16274 0.16400 0.17240 Eigenvalues --- 0.22016 0.22510 0.23528 0.24016 0.24839 Eigenvalues --- 0.25582 0.27915 0.30522 0.31548 0.33684 Eigenvalues --- 0.33744 0.34228 0.34497 0.34771 0.35115 Eigenvalues --- 0.35358 0.35519 0.35591 0.35795 0.40880 Eigenvalues --- 0.42220 0.43906 0.45706 0.46389 0.46712 Eigenvalues --- 0.46818 0.47172 0.50798 0.58367 0.76336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.08498438D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.14359 -1.14359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065523 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86142 0.00000 0.00006 -0.00000 0.00005 2.86147 R2 2.06192 -0.00000 0.00003 -0.00000 0.00003 2.06195 R3 2.06232 0.00000 -0.00001 0.00000 -0.00001 2.06231 R4 2.05882 -0.00000 0.00001 -0.00001 0.00000 2.05882 R5 2.58450 0.00001 -0.00003 0.00002 -0.00001 2.58449 R6 2.31891 -0.00001 0.00000 -0.00000 0.00000 2.31891 R7 2.66964 -0.00001 0.00007 -0.00001 0.00006 2.66970 R8 1.90411 -0.00000 0.00000 -0.00000 0.00000 1.90412 R9 2.64321 0.00000 -0.00002 0.00000 -0.00002 2.64320 R10 2.66802 -0.00000 -0.00003 -0.00000 -0.00003 2.66800 R11 2.62869 -0.00000 0.00001 -0.00000 0.00000 2.62869 R12 2.03639 -0.00000 0.00000 -0.00000 0.00000 2.03639 R13 2.62411 0.00000 0.00000 0.00000 0.00000 2.62411 R14 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R15 2.63025 -0.00000 -0.00000 -0.00000 -0.00000 2.63025 R16 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04693 R17 2.63230 0.00000 0.00001 0.00000 0.00001 2.63232 R18 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R19 2.85073 0.00000 0.00001 -0.00000 0.00001 2.85074 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.06880 -0.00000 0.00001 -0.00001 0.00001 2.06881 R22 2.06923 0.00000 0.00001 0.00000 0.00001 2.06924 A1 1.89554 0.00000 -0.00002 0.00000 -0.00002 1.89552 A2 1.89522 -0.00000 0.00002 -0.00001 0.00002 1.89523 A3 1.98685 -0.00000 0.00001 -0.00002 -0.00001 1.98684 A4 1.87907 0.00000 0.00003 -0.00000 0.00003 1.87911 A5 1.90277 0.00000 -0.00010 0.00002 -0.00008 1.90269 A6 1.90153 0.00000 0.00006 0.00001 0.00007 1.90161 A7 2.00441 -0.00000 -0.00001 -0.00000 -0.00001 2.00440 A8 2.11411 0.00000 -0.00000 0.00001 0.00001 2.11412 A9 2.16467 -0.00000 0.00001 -0.00001 0.00000 2.16467 A10 2.27078 0.00001 -0.00002 -0.00000 -0.00003 2.27076 A11 2.00309 -0.00001 0.00003 -0.00001 0.00002 2.00312 A12 2.00929 0.00000 -0.00001 0.00001 -0.00000 2.00929 A13 2.13883 0.00001 -0.00002 -0.00000 -0.00003 2.13881 A14 2.04817 -0.00000 -0.00001 0.00000 -0.00001 2.04816 A15 2.09618 -0.00000 0.00003 -0.00000 0.00003 2.09621 A16 2.09644 0.00000 -0.00001 0.00000 -0.00001 2.09643 A17 2.08124 -0.00000 0.00001 0.00000 0.00002 2.08126 A18 2.10550 -0.00000 -0.00000 -0.00000 -0.00000 2.10550 A19 2.10245 0.00000 -0.00001 0.00000 -0.00001 2.10244 A20 2.08023 -0.00000 0.00001 -0.00000 0.00001 2.08024 A21 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A22 2.08033 -0.00000 0.00001 -0.00000 0.00001 2.08034 A23 2.10585 0.00000 -0.00000 -0.00000 -0.00000 2.10585 A24 2.09700 0.00000 -0.00001 0.00000 -0.00000 2.09699 A25 2.12708 0.00000 -0.00000 -0.00000 -0.00000 2.12708 A26 2.08740 0.00000 -0.00000 0.00000 -0.00000 2.08740 A27 2.06870 -0.00000 0.00000 -0.00000 0.00000 2.06870 A28 2.06388 0.00000 -0.00002 0.00000 -0.00002 2.06387 A29 2.12326 -0.00000 0.00002 -0.00000 0.00002 2.12329 A30 2.09604 -0.00000 -0.00000 -0.00000 -0.00000 2.09603 A31 1.92637 -0.00000 -0.00001 0.00000 -0.00001 1.92636 A32 1.95561 -0.00000 -0.00001 -0.00000 -0.00001 1.95560 A33 1.95614 0.00000 0.00001 -0.00000 0.00001 1.95616 A34 1.87346 0.00000 -0.00002 0.00002 0.00001 1.87346 A35 1.87225 -0.00000 0.00002 -0.00002 0.00000 1.87226 A36 1.87592 0.00000 0.00000 0.00000 0.00000 1.87592 D1 2.14058 -0.00000 -0.00166 -0.00012 -0.00178 2.13880 D2 -1.00199 -0.00000 -0.00154 -0.00011 -0.00165 -1.00365 D3 -2.10394 -0.00000 -0.00162 -0.00013 -0.00175 -2.10568 D4 1.03668 -0.00000 -0.00150 -0.00012 -0.00162 1.03506 D5 0.01742 -0.00000 -0.00152 -0.00014 -0.00165 0.01576 D6 -3.12516 -0.00000 -0.00140 -0.00013 -0.00153 -3.12668 D7 3.13968 0.00000 0.00036 0.00009 0.00045 3.14014 D8 -0.00867 -0.00000 0.00022 -0.00013 0.00008 -0.00858 D9 -0.00090 0.00000 0.00024 0.00008 0.00032 -0.00058 D10 3.13394 -0.00000 0.00010 -0.00015 -0.00005 3.13389 D11 -0.04053 -0.00000 0.00030 -0.00080 -0.00050 -0.04103 D12 3.10433 -0.00000 0.00033 -0.00082 -0.00049 3.10384 D13 3.10784 -0.00000 0.00045 -0.00057 -0.00012 3.10772 D14 -0.03049 -0.00000 0.00048 -0.00060 -0.00011 -0.03060 D15 -3.13941 -0.00000 0.00003 -0.00004 -0.00001 -3.13942 D16 0.00287 -0.00000 0.00003 -0.00001 0.00002 0.00290 D17 -0.00118 -0.00000 -0.00001 -0.00001 -0.00001 -0.00119 D18 3.14111 -0.00000 -0.00000 0.00002 0.00002 3.14113 D19 3.13918 0.00000 -0.00003 0.00003 -0.00000 3.13918 D20 -0.00238 0.00000 -0.00001 0.00000 -0.00001 -0.00239 D21 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D22 -3.14079 0.00000 0.00002 -0.00002 -0.00000 -3.14079 D23 0.00052 0.00000 -0.00001 0.00003 0.00002 0.00054 D24 -3.14128 0.00000 -0.00000 0.00001 0.00001 -3.14127 D25 3.14141 0.00000 -0.00001 -0.00000 -0.00001 3.14139 D26 -0.00039 0.00000 -0.00001 -0.00002 -0.00002 -0.00041 D27 0.00053 -0.00000 0.00002 -0.00004 -0.00002 0.00052 D28 -3.14129 0.00000 -0.00002 -0.00000 -0.00002 -3.14131 D29 -3.14086 -0.00000 0.00002 -0.00002 -0.00000 -3.14086 D30 0.00050 0.00000 -0.00002 0.00001 -0.00001 0.00049 D31 -0.00095 0.00000 -0.00002 0.00003 0.00001 -0.00094 D32 3.14129 -0.00000 -0.00001 0.00002 0.00001 3.14130 D33 3.14088 -0.00000 0.00002 -0.00001 0.00001 3.14089 D34 -0.00007 -0.00000 0.00003 -0.00001 0.00001 -0.00006 D35 0.00029 -0.00000 0.00001 -0.00001 -0.00000 0.00029 D36 -3.14133 0.00000 -0.00001 0.00001 0.00000 -3.14133 D37 3.14125 -0.00000 -0.00000 -0.00000 -0.00001 3.14125 D38 -0.00037 0.00000 -0.00002 0.00002 -0.00000 -0.00037 D39 -3.13476 -0.00000 -0.00008 0.00016 0.00007 -3.13468 D40 -1.04792 0.00000 -0.00012 0.00018 0.00007 -1.04786 D41 1.06276 0.00000 -0.00011 0.00018 0.00007 1.06283 D42 0.00687 -0.00000 -0.00006 0.00013 0.00007 0.00694 D43 2.09370 0.00000 -0.00010 0.00016 0.00006 2.09376 D44 -2.07880 0.00000 -0.00009 0.00015 0.00006 -2.07873 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003372 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-1.042494D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001310 0.005607 0.000765 2 6 0 0.009998 0.079642 1.513156 3 7 0 1.245250 -0.042555 2.087351 4 6 0 1.622388 -0.019388 3.448631 5 6 0 0.702865 0.194777 4.480635 6 6 0 1.130291 0.210054 5.804297 7 6 0 2.469724 0.014170 6.113841 8 6 0 3.380863 -0.197269 5.083108 9 6 0 2.987791 -0.219357 3.746939 10 6 0 4.009400 -0.452302 2.661690 11 1 0 4.998909 -0.590506 3.095720 12 1 0 3.784600 -1.345979 2.070661 13 1 0 4.073582 0.392936 1.968535 14 1 0 4.428365 -0.350673 5.317337 15 1 0 2.805975 0.025181 7.143456 16 1 0 0.405064 0.376978 6.591913 17 1 0 -0.335903 0.346292 4.237228 18 1 0 -0.658341 -0.808318 -0.304146 19 1 0 -0.416436 0.934745 -0.390627 20 1 0 0.985971 -0.152157 -0.438009 21 8 0 -1.028927 0.238745 2.146500 22 1 0 2.002386 -0.175199 1.435862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514227 0.000000 3 N 2.429722 1.367654 0.000000 4 C 3.810026 2.521045 1.412746 0.000000 5 C 4.538414 3.049467 2.465423 1.398721 0.000000 6 C 5.915858 4.436885 3.727293 2.417429 1.391045 7 C 6.592636 5.217360 4.208940 2.796864 2.412835 8 C 6.106779 4.917719 3.682300 2.407362 2.772787 9 C 4.796196 3.734492 2.412869 1.411843 2.435303 10 C 4.832701 4.194915 2.852768 2.550396 3.828896 11 H 5.908477 5.276631 3.925177 3.442618 4.581555 12 H 4.519352 4.073184 2.854382 2.886834 4.204640 13 H 4.539333 4.101005 2.864129 2.892932 4.208521 14 H 6.927604 5.846274 4.545323 3.387524 3.857062 15 H 7.673628 6.286552 5.291942 3.880026 3.397419 16 H 6.613938 5.102770 4.601412 3.393996 2.139948 17 H 4.263496 2.758862 2.696890 2.142548 1.077610 18 H 1.091138 2.130196 3.151081 4.461778 5.074762 19 H 1.091328 2.130126 3.139536 4.450513 5.052680 20 H 1.089481 2.193923 2.541000 3.940637 4.938984 21 O 2.391635 1.227112 2.292271 2.965071 2.906755 22 H 2.469109 2.010106 1.007615 2.054243 3.331108 6 7 8 9 10 6 C 0.000000 7 C 1.388622 0.000000 8 C 2.398146 1.391867 0.000000 9 C 2.804893 2.434164 1.392961 0.000000 10 C 4.313231 3.808614 2.514630 1.508547 0.000000 11 H 4.789936 3.983900 2.592762 2.146260 1.089317 12 H 4.838041 4.463879 3.249212 2.171196 1.094765 13 H 4.838335 4.460873 3.244806 2.171766 1.094994 14 H 3.380656 2.145647 1.084276 2.135099 2.690412 15 H 2.153008 1.083187 2.150585 3.410159 4.665024 16 H 1.083585 2.150117 3.385504 3.888441 5.396814 17 H 2.150347 3.391685 3.850367 3.406947 4.690601 18 H 6.445879 7.186921 6.760995 5.482010 5.541727 19 H 6.426089 7.175338 6.757418 5.480890 5.552348 20 H 6.254471 6.719816 6.018328 4.639567 4.340431 21 O 4.247649 5.294411 5.316016 4.348021 5.111527 22 H 4.471263 4.705078 3.899114 2.512777 2.368026 11 12 13 14 15 11 H 0.000000 12 H 1.759555 0.000000 13 H 1.758959 1.765720 0.000000 14 H 2.306214 3.456295 3.448667 0.000000 15 H 4.644588 5.345189 5.340589 2.471462 0.000000 16 H 5.853444 5.901828 5.902026 4.282636 2.488441 17 H 5.535418 4.953418 4.959104 4.934637 4.291932 18 H 6.603863 5.066410 5.385089 7.595069 8.256088 19 H 6.618683 5.376648 5.100928 7.596397 8.244613 20 H 5.364985 3.943470 3.952458 6.709209 7.798876 21 O 6.158205 5.068249 5.107940 6.339058 6.302512 22 H 3.450617 2.224856 2.212775 4.580613 5.767369 16 17 18 19 20 16 H 0.000000 17 H 2.468707 0.000000 18 H 7.077527 4.696932 0.000000 19 H 7.052788 4.665812 1.761892 0.000000 20 H 7.073700 4.884019 1.775451 1.774922 0.000000 21 O 4.673022 2.205220 2.690602 2.701216 3.300349 22 H 5.425975 3.686083 3.241594 3.227807 2.131905 21 22 21 O 0.000000 22 H 3.140894 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535037 0.542735 0.015962 2 6 0 -2.272187 -0.292474 -0.006837 3 7 0 -1.108168 0.425073 0.018925 4 6 0 0.233679 -0.016770 0.010288 5 6 0 0.579695 -1.371989 0.018947 6 6 0 1.918191 -1.750661 0.012401 7 6 0 2.921339 -0.790580 -0.002103 8 6 0 2.571673 0.556629 -0.009396 9 6 0 1.241920 0.971437 -0.003672 10 6 0 0.908447 2.442639 -0.012300 11 1 0 1.820446 3.038092 -0.029785 12 1 0 0.317556 2.724938 -0.889606 13 1 0 0.342012 2.741506 0.875868 14 1 0 3.349648 1.311803 -0.020445 15 1 0 3.964603 -1.081894 -0.007496 16 1 0 2.169217 -2.804749 0.018959 17 1 0 -0.201051 -2.114658 0.030016 18 1 0 -4.129927 0.298453 -0.865523 19 1 0 -4.118548 0.267146 0.896054 20 1 0 -3.352406 1.616639 0.034519 21 8 0 -2.322696 -1.517964 -0.044619 22 1 0 -1.229134 1.425130 0.042184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653477 0.7652885 0.5623513 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8192552633 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.19D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000015 0.000004 -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= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1605. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1129 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1605. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1222 631. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044253 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0043 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 0.000002718 -0.000008835 0.000005288 2 6 -0.000019271 -0.000001726 -0.000020727 3 7 0.000024943 -0.000002572 0.000039962 4 6 -0.000013493 -0.000002948 -0.000039759 5 6 -0.000000380 0.000003265 0.000015635 6 6 0.000005211 0.000001604 -0.000004272 7 6 0.000003673 0.000001710 0.000003312 8 6 -0.000000625 0.000000582 -0.000004354 9 6 0.000007102 -0.000000601 0.000007114 10 6 -0.000003989 -0.000006141 -0.000003680 11 1 -0.000000728 0.000000730 -0.000003346 12 1 -0.000000574 0.000002270 0.000000094 13 1 0.000000369 -0.000002212 0.000000060 14 1 0.000001707 0.000000598 -0.000002824 15 1 0.000002326 0.000000822 -0.000001701 16 1 0.000001925 0.000002152 0.000000513 17 1 0.000004385 0.000002543 0.000000764 18 1 -0.000003974 0.000004290 0.000004199 19 1 -0.000005165 -0.000003133 0.000002803 20 1 -0.000004609 0.000003528 0.000005533 21 8 0.000006345 0.000001264 -0.000003085 22 1 -0.000007898 0.000002813 -0.000001529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039962 RMS 0.000009371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024523 RMS 0.000004439 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.33D-08 DEPred=-1.04D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.19D-03 DXMaxT set to 3.99D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00111 0.00673 0.01480 0.01771 Eigenvalues --- 0.01811 0.01986 0.02064 0.02158 0.02181 Eigenvalues --- 0.02190 0.02208 0.02214 0.02335 0.04031 Eigenvalues --- 0.06831 0.06981 0.07189 0.07681 0.15804 Eigenvalues --- 0.15964 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16059 0.16286 0.16394 0.16592 Eigenvalues --- 0.21989 0.22505 0.23465 0.23908 0.25058 Eigenvalues --- 0.25640 0.27459 0.30455 0.31516 0.33623 Eigenvalues --- 0.33694 0.34231 0.34500 0.34779 0.34963 Eigenvalues --- 0.35339 0.35519 0.35589 0.35854 0.41041 Eigenvalues --- 0.42520 0.44374 0.45768 0.46442 0.46691 Eigenvalues --- 0.46810 0.47154 0.53260 0.67538 0.78058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.49607491D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89612 -0.89612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00109810 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 -0.00001 0.00005 -0.00001 0.00004 2.86152 R2 2.06195 -0.00000 0.00003 -0.00001 0.00002 2.06197 R3 2.06231 -0.00000 -0.00001 0.00001 -0.00000 2.06231 R4 2.05882 -0.00000 0.00000 -0.00001 -0.00001 2.05882 R5 2.58449 0.00002 -0.00001 0.00002 0.00001 2.58450 R6 2.31891 -0.00001 0.00000 -0.00000 -0.00000 2.31890 R7 2.66970 -0.00002 0.00006 -0.00002 0.00004 2.66974 R8 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90412 R9 2.64320 0.00001 -0.00001 0.00000 -0.00001 2.64319 R10 2.66800 0.00000 -0.00002 -0.00000 -0.00002 2.66797 R11 2.62869 -0.00000 0.00000 -0.00001 -0.00000 2.62869 R12 2.03639 -0.00000 0.00000 -0.00000 0.00000 2.03639 R13 2.62411 -0.00000 0.00000 0.00000 0.00001 2.62412 R14 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R15 2.63025 -0.00000 -0.00000 -0.00000 -0.00001 2.63024 R16 2.04693 -0.00000 0.00000 -0.00000 0.00000 2.04693 R17 2.63232 -0.00000 0.00001 0.00000 0.00001 2.63233 R18 2.04899 -0.00000 0.00000 -0.00000 0.00000 2.04899 R19 2.85074 -0.00000 0.00000 0.00000 0.00001 2.85075 R20 2.05851 -0.00000 0.00000 -0.00000 0.00000 2.05851 R21 2.06881 -0.00000 0.00000 -0.00001 -0.00001 2.06880 R22 2.06924 -0.00000 0.00001 0.00001 0.00002 2.06926 A1 1.89552 0.00000 -0.00002 0.00001 -0.00001 1.89551 A2 1.89523 -0.00000 0.00001 -0.00001 -0.00000 1.89523 A3 1.98684 -0.00000 -0.00001 -0.00002 -0.00003 1.98681 A4 1.87911 -0.00000 0.00003 -0.00001 0.00002 1.87912 A5 1.90269 0.00001 -0.00007 0.00004 -0.00003 1.90265 A6 1.90161 0.00000 0.00006 -0.00001 0.00006 1.90166 A7 2.00440 -0.00000 -0.00001 0.00001 -0.00000 2.00440 A8 2.11412 -0.00000 0.00001 0.00002 0.00003 2.11414 A9 2.16467 0.00000 0.00000 -0.00003 -0.00002 2.16464 A10 2.27076 0.00001 -0.00002 -0.00000 -0.00003 2.27073 A11 2.00312 -0.00001 0.00002 -0.00002 0.00000 2.00312 A12 2.00929 -0.00000 -0.00000 0.00002 0.00002 2.00931 A13 2.13881 0.00001 -0.00002 0.00000 -0.00002 2.13879 A14 2.04816 -0.00000 -0.00000 0.00000 0.00000 2.04816 A15 2.09621 -0.00001 0.00003 -0.00001 0.00002 2.09623 A16 2.09643 0.00000 -0.00001 0.00001 -0.00001 2.09642 A17 2.08126 -0.00000 0.00001 -0.00000 0.00001 2.08127 A18 2.10550 0.00000 -0.00000 -0.00000 -0.00001 2.10549 A19 2.10244 0.00000 -0.00001 0.00000 -0.00001 2.10244 A20 2.08024 -0.00000 0.00001 -0.00000 0.00001 2.08025 A21 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A22 2.08034 -0.00000 0.00001 -0.00000 0.00000 2.08035 A23 2.10585 0.00000 -0.00000 -0.00000 -0.00001 2.10584 A24 2.09699 0.00000 -0.00000 0.00001 0.00000 2.09700 A25 2.12708 0.00000 -0.00000 0.00000 -0.00000 2.12708 A26 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A27 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 A28 2.06387 0.00000 -0.00002 0.00000 -0.00001 2.06385 A29 2.12329 -0.00000 0.00002 -0.00001 0.00001 2.12329 A30 2.09603 0.00000 -0.00000 0.00001 0.00000 2.09604 A31 1.92636 0.00000 -0.00001 0.00000 -0.00001 1.92635 A32 1.95560 0.00000 -0.00001 -0.00001 -0.00002 1.95558 A33 1.95616 -0.00000 0.00001 0.00001 0.00002 1.95618 A34 1.87346 0.00000 0.00000 0.00003 0.00004 1.87350 A35 1.87226 -0.00000 0.00000 -0.00003 -0.00003 1.87223 A36 1.87592 -0.00000 0.00000 -0.00000 0.00000 1.87592 D1 2.13880 0.00000 -0.00160 0.00021 -0.00139 2.13741 D2 -1.00365 0.00000 -0.00148 0.00019 -0.00129 -1.00493 D3 -2.10568 -0.00000 -0.00156 0.00019 -0.00137 -2.10705 D4 1.03506 -0.00000 -0.00145 0.00018 -0.00127 1.03379 D5 0.01576 -0.00000 -0.00148 0.00016 -0.00132 0.01445 D6 -3.12668 -0.00000 -0.00137 0.00015 -0.00122 -3.12790 D7 3.14014 -0.00000 0.00041 0.00005 0.00046 3.14060 D8 -0.00858 -0.00000 0.00007 -0.00025 -0.00017 -0.00876 D9 -0.00058 -0.00000 0.00029 0.00007 0.00036 -0.00022 D10 3.13389 -0.00000 -0.00004 -0.00023 -0.00028 3.13361 D11 -0.04103 -0.00000 -0.00044 -0.00150 -0.00195 -0.04297 D12 3.10384 -0.00000 -0.00044 -0.00136 -0.00179 3.10205 D13 3.10772 -0.00000 -0.00011 -0.00120 -0.00131 3.10641 D14 -0.03060 -0.00000 -0.00010 -0.00105 -0.00116 -0.03176 D15 -3.13942 -0.00000 -0.00001 0.00009 0.00009 -3.13933 D16 0.00290 -0.00000 0.00002 0.00011 0.00014 0.00303 D17 -0.00119 -0.00000 -0.00001 -0.00006 -0.00007 -0.00126 D18 3.14113 -0.00000 0.00001 -0.00004 -0.00002 3.14111 D19 3.13918 0.00000 -0.00000 -0.00011 -0.00011 3.13906 D20 -0.00239 -0.00000 -0.00001 -0.00010 -0.00011 -0.00250 D21 0.00077 0.00000 0.00000 0.00003 0.00004 0.00081 D22 -3.14079 0.00000 -0.00000 0.00004 0.00004 -3.14075 D23 0.00054 0.00000 0.00002 0.00003 0.00004 0.00058 D24 -3.14127 0.00000 0.00001 0.00002 0.00003 -3.14124 D25 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14139 D26 -0.00041 0.00000 -0.00002 -0.00000 -0.00002 -0.00043 D27 0.00052 0.00000 -0.00002 0.00003 0.00001 0.00053 D28 -3.14131 0.00000 -0.00002 0.00001 -0.00001 -3.14132 D29 -3.14086 0.00000 -0.00000 0.00003 0.00003 -3.14083 D30 0.00049 0.00000 -0.00001 0.00001 0.00001 0.00050 D31 -0.00094 -0.00000 0.00001 -0.00005 -0.00005 -0.00099 D32 3.14130 -0.00000 0.00001 -0.00002 -0.00001 3.14129 D33 3.14089 -0.00000 0.00001 -0.00003 -0.00003 3.14086 D34 -0.00006 -0.00000 0.00001 -0.00000 0.00001 -0.00005 D35 0.00029 -0.00000 -0.00000 0.00002 0.00002 0.00031 D36 -3.14133 0.00000 0.00000 0.00001 0.00002 -3.14131 D37 3.14125 -0.00000 -0.00001 -0.00001 -0.00001 3.14123 D38 -0.00037 0.00000 -0.00000 -0.00002 -0.00002 -0.00039 D39 -3.13468 -0.00000 0.00007 0.00025 0.00031 -3.13437 D40 -1.04786 0.00000 0.00006 0.00028 0.00034 -1.04752 D41 1.06283 0.00000 0.00006 0.00028 0.00034 1.06318 D42 0.00694 -0.00000 0.00006 0.00026 0.00032 0.00726 D43 2.09376 0.00000 0.00005 0.00029 0.00035 2.09411 D44 -2.07873 0.00000 0.00006 0.00029 0.00035 -2.07838 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004779 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-1.248041D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001286 0.005567 0.000753 2 6 0 0.009957 0.079211 1.513186 3 7 0 1.245383 -0.041693 2.087292 4 6 0 1.622470 -0.018937 3.448612 5 6 0 0.702988 0.195534 4.480582 6 6 0 1.130352 0.210487 5.804267 7 6 0 2.469695 0.014027 6.113849 8 6 0 3.380800 -0.197645 5.083137 9 6 0 2.987774 -0.219459 3.746942 10 6 0 4.009341 -0.452692 2.661711 11 1 0 4.998724 -0.591635 3.095794 12 1 0 3.784015 -1.346035 2.070381 13 1 0 4.074139 0.392732 1.968821 14 1 0 4.428230 -0.351489 5.317398 15 1 0 2.805900 0.024791 7.143483 16 1 0 0.405162 0.377628 6.591871 17 1 0 -0.335711 0.347491 4.237147 18 1 0 -0.656324 -0.809967 -0.304302 19 1 0 -0.418861 0.933746 -0.390336 20 1 0 0.986299 -0.149628 -0.438141 21 8 0 -1.029120 0.236825 2.146652 22 1 0 2.002625 -0.173436 1.435743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 N 2.429744 1.367660 0.000000 4 C 3.810062 2.521052 1.412765 0.000000 5 C 4.538429 3.049469 2.465422 1.398716 0.000000 6 C 5.915873 4.436879 3.727295 2.417421 1.391045 7 C 6.592652 5.217343 4.208944 2.796849 2.412833 8 C 6.106802 4.917701 3.682311 2.407350 2.772785 9 C 4.796215 3.734470 2.412875 1.411831 2.435302 10 C 4.832722 4.194890 2.852778 2.550394 3.828897 11 H 5.908496 5.276598 3.925186 3.442610 4.581552 12 H 4.518764 4.072506 2.854163 2.886692 4.204549 13 H 4.539969 4.101643 2.864371 2.893084 4.208620 14 H 6.927628 5.846253 4.545335 3.387513 3.857061 15 H 7.673645 6.286534 5.291947 3.880012 3.397416 16 H 6.613953 5.102772 4.601416 3.393991 2.139953 17 H 4.263510 2.758881 2.696887 2.142552 1.077612 18 H 1.091148 2.130218 3.150628 4.461277 5.074827 19 H 1.091326 2.130144 3.140037 4.451085 5.052657 20 H 1.089478 2.193920 2.540981 3.940640 4.938951 21 O 2.391673 1.227111 2.292260 2.965036 2.906739 22 H 2.469128 2.010113 1.007615 2.054271 3.331101 6 7 8 9 10 6 C 0.000000 7 C 1.388625 0.000000 8 C 2.398148 1.391864 0.000000 9 C 2.804899 2.434168 1.392969 0.000000 10 C 4.313240 3.808621 2.514640 1.508549 0.000000 11 H 4.789940 3.983901 2.592767 2.146259 1.089318 12 H 4.838036 4.463949 3.249320 2.171181 1.094762 13 H 4.838361 4.460820 3.244723 2.171792 1.095006 14 H 3.380659 2.145645 1.084277 2.135106 2.690425 15 H 2.153008 1.083187 2.150584 3.410165 4.665033 16 H 1.083585 2.150118 3.385504 3.888447 5.396822 17 H 2.150343 3.391683 3.850367 3.406947 4.690604 18 H 6.445785 7.186350 6.760015 5.480942 5.540154 19 H 6.426218 7.175937 6.758430 5.481981 5.553933 20 H 6.254445 6.719808 6.018343 4.639579 4.340474 21 O 4.247606 5.294337 5.315929 4.347938 5.111438 22 H 4.471270 4.705101 3.899158 2.512823 2.368098 11 12 13 14 15 11 H 0.000000 12 H 1.759577 0.000000 13 H 1.758950 1.765728 0.000000 14 H 2.306222 3.456480 3.448508 0.000000 15 H 4.644593 5.345300 5.340499 2.471462 0.000000 16 H 5.853446 5.901824 5.902051 4.282635 2.488436 17 H 5.535417 4.953287 4.959246 4.934638 4.291928 18 H 6.602113 5.063901 5.384315 7.593839 8.255502 19 H 6.620432 5.377425 5.103466 7.597654 8.245224 20 H 5.365038 3.943512 3.952516 6.709237 7.798871 21 O 6.158094 5.067300 5.108735 6.338960 6.302433 22 H 3.450692 2.225108 2.212665 4.580667 5.767394 16 17 18 19 20 16 H 0.000000 17 H 2.468709 0.000000 18 H 7.077735 4.697580 0.000000 19 H 7.052623 4.665213 1.761910 0.000000 20 H 7.073668 4.883969 1.775435 1.774953 0.000000 21 O 4.673003 2.205274 2.691082 2.700819 3.300365 22 H 5.425975 3.686061 3.240823 3.228624 2.131883 21 22 21 O 0.000000 22 H 3.140888 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535070 0.542682 0.016264 2 6 0 -2.272176 -0.292489 -0.007003 3 7 0 -1.108178 0.425059 0.019967 4 6 0 0.233690 -0.016769 0.010824 5 6 0 0.579708 -1.371980 0.019790 6 6 0 1.918202 -1.750648 0.012821 7 6 0 2.921336 -0.790559 -0.002358 8 6 0 2.571660 0.556643 -0.009884 9 6 0 1.241899 0.971446 -0.003791 10 6 0 0.908408 2.442644 -0.012711 11 1 0 1.820395 3.038093 -0.031025 12 1 0 0.316899 2.724602 -0.889706 13 1 0 0.342592 2.741850 0.875751 14 1 0 3.349626 1.311819 -0.021450 15 1 0 3.964600 -1.081871 -0.008073 16 1 0 2.169244 -2.804730 0.019599 17 1 0 -0.201026 -2.114655 0.031378 18 1 0 -4.128969 0.300388 -0.866449 19 1 0 -4.119560 0.265118 0.895083 20 1 0 -3.352430 1.616534 0.037385 21 8 0 -2.322613 -1.517934 -0.046262 22 1 0 -1.229171 1.425091 0.044127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653372 0.7652891 0.5623564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8188177283 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.19D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000020 0.000002 -0.000005 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= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1584. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1235 662. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1584. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1128 368. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044268 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0043 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 -0.000000624 -0.000003597 0.000018148 2 6 -0.000014274 -0.000003812 -0.000022944 3 7 0.000021716 -0.000006363 0.000044432 4 6 -0.000018988 0.000000868 -0.000056930 5 6 -0.000002105 0.000001891 0.000020765 6 6 0.000006928 0.000002038 -0.000004557 7 6 0.000002011 0.000002691 0.000004165 8 6 0.000000216 -0.000000784 -0.000008931 9 6 0.000013390 0.000000435 0.000013355 10 6 -0.000003978 -0.000003826 -0.000004485 11 1 -0.000001540 -0.000000045 -0.000004117 12 1 0.000000400 0.000003280 0.000000220 13 1 -0.000001597 -0.000005537 0.000002875 14 1 0.000001588 0.000000807 -0.000002865 15 1 0.000002522 0.000000427 -0.000002120 16 1 0.000001523 0.000002514 0.000000285 17 1 0.000005708 0.000002480 0.000000499 18 1 -0.000004137 0.000006436 0.000005421 19 1 -0.000003151 -0.000007189 0.000002433 20 1 -0.000003599 0.000003421 0.000003224 21 8 0.000003748 0.000000955 -0.000008867 22 1 -0.000005755 0.000002910 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056930 RMS 0.000011464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033705 RMS 0.000006017 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.58D-08 DEPred=-1.25D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.64D-03 DXMaxT set to 3.99D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00058 0.00672 0.01480 0.01791 Eigenvalues --- 0.01841 0.01986 0.02058 0.02145 0.02181 Eigenvalues --- 0.02191 0.02208 0.02217 0.02346 0.04042 Eigenvalues --- 0.06702 0.06986 0.07181 0.07645 0.15414 Eigenvalues --- 0.15921 0.15997 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16081 0.16197 0.16380 0.16503 Eigenvalues --- 0.21929 0.22459 0.23250 0.23853 0.25093 Eigenvalues --- 0.25386 0.27176 0.30537 0.31502 0.33606 Eigenvalues --- 0.33691 0.34226 0.34513 0.34743 0.34873 Eigenvalues --- 0.35332 0.35519 0.35588 0.35898 0.41109 Eigenvalues --- 0.42607 0.44265 0.45809 0.46277 0.46806 Eigenvalues --- 0.46866 0.47150 0.54201 0.70447 0.76512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.44032923D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08733 -1.08733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00143957 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 -0.00002 0.00005 -0.00005 0.00000 2.86152 R2 2.06197 -0.00001 0.00002 -0.00002 0.00000 2.06198 R3 2.06231 -0.00001 -0.00000 -0.00000 -0.00001 2.06230 R4 2.05882 -0.00000 -0.00001 -0.00000 -0.00001 2.05880 R5 2.58450 0.00001 0.00001 0.00002 0.00003 2.58453 R6 2.31890 -0.00001 -0.00000 -0.00001 -0.00002 2.31889 R7 2.66974 -0.00003 0.00004 -0.00006 -0.00002 2.66972 R8 1.90412 -0.00000 -0.00000 -0.00001 -0.00001 1.90411 R9 2.64319 0.00001 -0.00001 0.00001 0.00000 2.64319 R10 2.66797 0.00001 -0.00002 0.00002 -0.00001 2.66796 R11 2.62869 -0.00000 -0.00000 -0.00001 -0.00001 2.62869 R12 2.03639 -0.00000 0.00000 -0.00000 0.00000 2.03639 R13 2.62412 -0.00000 0.00001 -0.00000 0.00000 2.62412 R14 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R15 2.63024 0.00000 -0.00001 0.00000 -0.00000 2.63024 R16 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R17 2.63233 -0.00001 0.00002 -0.00001 0.00000 2.63233 R18 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R19 2.85075 -0.00000 0.00001 -0.00000 0.00000 2.85075 R20 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R21 2.06880 -0.00000 -0.00001 -0.00001 -0.00002 2.06878 R22 2.06926 -0.00001 0.00002 -0.00001 0.00002 2.06928 A1 1.89551 -0.00000 -0.00001 0.00001 -0.00000 1.89551 A2 1.89523 0.00000 -0.00000 -0.00001 -0.00001 1.89522 A3 1.98681 -0.00000 -0.00003 0.00001 -0.00003 1.98678 A4 1.87912 -0.00000 0.00002 -0.00003 -0.00001 1.87912 A5 1.90265 0.00001 -0.00004 0.00005 0.00001 1.90266 A6 1.90166 0.00000 0.00006 -0.00003 0.00003 1.90169 A7 2.00440 -0.00000 -0.00000 0.00000 0.00000 2.00440 A8 2.11414 -0.00001 0.00003 -0.00000 0.00003 2.11417 A9 2.16464 0.00001 -0.00003 -0.00000 -0.00003 2.16462 A10 2.27073 0.00002 -0.00003 0.00002 -0.00001 2.27073 A11 2.00312 -0.00001 0.00000 -0.00003 -0.00002 2.00310 A12 2.00931 -0.00001 0.00002 0.00000 0.00002 2.00933 A13 2.13879 0.00002 -0.00002 0.00002 0.00000 2.13879 A14 2.04816 -0.00001 0.00000 0.00000 0.00000 2.04817 A15 2.09623 -0.00001 0.00002 -0.00002 -0.00000 2.09623 A16 2.09642 0.00000 -0.00001 0.00001 0.00000 2.09643 A17 2.08127 -0.00000 0.00001 -0.00001 0.00000 2.08127 A18 2.10549 0.00000 -0.00001 0.00000 -0.00001 2.10548 A19 2.10244 0.00000 -0.00001 0.00001 -0.00000 2.10244 A20 2.08025 -0.00000 0.00001 -0.00001 0.00000 2.08025 A21 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10050 A22 2.08035 -0.00000 0.00000 -0.00001 -0.00000 2.08034 A23 2.10584 0.00000 -0.00001 0.00000 -0.00000 2.10584 A24 2.09700 0.00000 0.00000 0.00001 0.00001 2.09700 A25 2.12708 0.00000 -0.00000 0.00000 0.00000 2.12708 A26 2.08740 0.00000 0.00000 0.00000 0.00000 2.08741 A27 2.06870 -0.00000 -0.00000 -0.00000 -0.00000 2.06870 A28 2.06385 0.00001 -0.00001 0.00001 0.00000 2.06386 A29 2.12329 -0.00001 0.00001 -0.00002 -0.00001 2.12329 A30 2.09604 0.00000 0.00000 0.00000 0.00001 2.09604 A31 1.92635 0.00000 -0.00001 0.00001 -0.00000 1.92635 A32 1.95558 0.00000 -0.00002 0.00001 -0.00002 1.95556 A33 1.95618 -0.00000 0.00002 -0.00000 0.00002 1.95620 A34 1.87350 -0.00000 0.00004 0.00001 0.00005 1.87355 A35 1.87223 -0.00000 -0.00003 -0.00002 -0.00005 1.87217 A36 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 D1 2.13741 0.00000 -0.00151 0.00069 -0.00082 2.13659 D2 -1.00493 0.00000 -0.00140 0.00064 -0.00076 -1.00570 D3 -2.10705 -0.00000 -0.00149 0.00065 -0.00084 -2.10789 D4 1.03379 -0.00000 -0.00138 0.00060 -0.00078 1.03301 D5 0.01445 -0.00000 -0.00143 0.00061 -0.00082 0.01362 D6 -3.12790 -0.00000 -0.00132 0.00056 -0.00076 -3.12866 D7 3.14060 -0.00000 0.00050 -0.00019 0.00031 3.14091 D8 -0.00876 -0.00000 -0.00019 -0.00021 -0.00039 -0.00915 D9 -0.00022 -0.00000 0.00039 -0.00014 0.00025 0.00003 D10 3.13361 0.00000 -0.00030 -0.00015 -0.00045 3.13316 D11 -0.04297 -0.00000 -0.00212 -0.00078 -0.00290 -0.04587 D12 3.10205 -0.00000 -0.00195 -0.00072 -0.00268 3.09937 D13 3.10641 -0.00000 -0.00142 -0.00077 -0.00219 3.10422 D14 -0.03176 -0.00000 -0.00126 -0.00071 -0.00197 -0.03372 D15 -3.13933 0.00000 0.00009 0.00003 0.00013 -3.13921 D16 0.00303 -0.00000 0.00015 0.00004 0.00018 0.00322 D17 -0.00126 -0.00000 -0.00008 -0.00002 -0.00010 -0.00136 D18 3.14111 -0.00000 -0.00002 -0.00002 -0.00004 3.14106 D19 3.13906 0.00000 -0.00012 -0.00003 -0.00015 3.13891 D20 -0.00250 0.00000 -0.00012 -0.00003 -0.00015 -0.00264 D21 0.00081 0.00000 0.00004 0.00003 0.00007 0.00088 D22 -3.14075 0.00000 0.00005 0.00002 0.00007 -3.14068 D23 0.00058 -0.00000 0.00005 0.00000 0.00005 0.00063 D24 -3.14124 -0.00000 0.00003 0.00000 0.00004 -3.14120 D25 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14138 D26 -0.00043 0.00000 -0.00002 0.00000 -0.00002 -0.00045 D27 0.00053 0.00000 0.00001 0.00002 0.00003 0.00056 D28 -3.14132 0.00000 -0.00001 0.00002 0.00002 -3.14131 D29 -3.14083 0.00000 0.00003 0.00001 0.00005 -3.14078 D30 0.00050 0.00000 0.00001 0.00002 0.00003 0.00053 D31 -0.00099 -0.00000 -0.00005 -0.00001 -0.00006 -0.00105 D32 3.14129 -0.00000 -0.00001 -0.00001 -0.00003 3.14126 D33 3.14086 -0.00000 -0.00003 -0.00002 -0.00005 3.14081 D34 -0.00005 -0.00000 0.00001 -0.00002 -0.00001 -0.00006 D35 0.00031 -0.00000 0.00002 -0.00001 0.00002 0.00033 D36 -3.14131 -0.00000 0.00002 -0.00000 0.00001 -3.14130 D37 3.14123 -0.00000 -0.00002 -0.00001 -0.00002 3.14121 D38 -0.00039 0.00000 -0.00002 -0.00000 -0.00003 -0.00042 D39 -3.13437 -0.00000 0.00034 0.00015 0.00049 -3.13388 D40 -1.04752 0.00000 0.00037 0.00017 0.00054 -1.04697 D41 1.06318 0.00000 0.00037 0.00017 0.00054 1.06372 D42 0.00726 -0.00000 0.00035 0.00014 0.00049 0.00775 D43 2.09411 0.00000 0.00038 0.00017 0.00055 2.09466 D44 -2.07838 0.00000 0.00038 0.00017 0.00055 -2.07784 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006636 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-1.220172D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001305 0.005570 0.000746 2 6 0 0.009855 0.078229 1.513229 3 7 0 1.245539 -0.040621 2.087242 4 6 0 1.622551 -0.018357 3.448581 5 6 0 0.703151 0.196571 4.480530 6 6 0 1.130460 0.211155 5.804233 7 6 0 2.469683 0.013931 6.113859 8 6 0 3.380721 -0.198095 5.083164 9 6 0 2.987736 -0.219597 3.746949 10 6 0 4.009221 -0.453250 2.661731 11 1 0 4.998437 -0.593224 3.095864 12 1 0 3.783149 -1.346113 2.069981 13 1 0 4.074872 0.392431 1.969220 14 1 0 4.428060 -0.352511 5.317450 15 1 0 2.805838 0.024393 7.143511 16 1 0 0.405327 0.378625 6.591819 17 1 0 -0.335456 0.349116 4.237069 18 1 0 -0.654046 -0.811595 -0.304815 19 1 0 -0.421469 0.932829 -0.389685 20 1 0 0.986728 -0.146582 -0.438277 21 8 0 -1.029504 0.233314 2.146841 22 1 0 2.002967 -0.170795 1.435602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514251 0.000000 3 N 2.429757 1.367674 0.000000 4 C 3.810062 2.521053 1.412755 0.000000 5 C 4.538450 3.049515 2.465414 1.398717 0.000000 6 C 5.915887 4.436907 3.727285 2.417422 1.391041 7 C 6.592655 5.217345 4.208937 2.796852 2.412832 8 C 6.106791 4.917675 3.682302 2.407349 2.772780 9 C 4.796197 3.734433 2.412864 1.411826 2.435296 10 C 4.832675 4.194813 2.852760 2.550384 3.828889 11 H 5.908438 5.276508 3.925167 3.442599 4.581545 12 H 4.517867 4.071422 2.853783 2.886462 4.204404 13 H 4.540760 4.102563 2.864715 2.893292 4.208746 14 H 6.927606 5.846210 4.545323 3.387508 3.857055 15 H 7.673647 6.286533 5.291939 3.880014 3.397412 16 H 6.613974 5.102815 4.601406 3.393991 2.139950 17 H 4.263550 2.758972 2.696886 2.142554 1.077612 18 H 1.091151 2.130220 3.150359 4.460953 5.075225 19 H 1.091323 2.130132 3.140333 4.451411 5.052311 20 H 1.089472 2.193899 2.540956 3.940606 4.938909 21 O 2.391684 1.227103 2.292250 2.965006 2.906810 22 H 2.469123 2.010109 1.007611 2.054273 3.331076 6 7 8 9 10 6 C 0.000000 7 C 1.388627 0.000000 8 C 2.398145 1.391861 0.000000 9 C 2.804896 2.434169 1.392971 0.000000 10 C 4.313237 3.808625 2.514648 1.508550 0.000000 11 H 4.789941 3.983909 2.592777 2.146258 1.089317 12 H 4.838025 4.464064 3.249487 2.171162 1.094752 13 H 4.838363 4.460710 3.244567 2.171811 1.095015 14 H 3.380658 2.145644 1.084276 2.135104 2.690430 15 H 2.153007 1.083187 2.150586 3.410169 4.665043 16 H 1.083585 2.150120 3.385501 3.888444 5.396820 17 H 2.150336 3.391680 3.850361 3.406942 4.690596 18 H 6.446003 7.185997 6.759145 5.479949 5.538489 19 H 6.426035 7.176296 6.759269 5.482929 5.555481 20 H 6.254404 6.719777 6.018319 4.639556 4.340456 21 O 4.247641 5.294305 5.315843 4.347838 5.111284 22 H 4.471252 4.705108 3.899187 2.512863 2.368170 11 12 13 14 15 11 H 0.000000 12 H 1.759603 0.000000 13 H 1.758924 1.765727 0.000000 14 H 2.306234 3.456763 3.448235 0.000000 15 H 4.644609 5.345478 5.340336 2.471470 0.000000 16 H 5.853448 5.901816 5.902049 4.282635 2.488433 17 H 5.535410 4.953078 4.959436 4.934631 4.291920 18 H 6.600217 5.061034 5.383640 7.592656 8.255134 19 H 6.622180 5.377951 5.106227 7.598778 8.245594 20 H 5.365021 3.943375 3.952621 6.709215 7.798840 21 O 6.157912 5.065780 5.109943 6.338845 6.302397 22 H 3.450761 2.225501 2.212411 4.580703 5.767402 16 17 18 19 20 16 H 0.000000 17 H 2.468700 0.000000 18 H 7.078310 4.698666 0.000000 19 H 7.052102 4.664223 1.761906 0.000000 20 H 7.073621 4.883927 1.775441 1.774967 0.000000 21 O 4.673081 2.205486 2.691360 2.700554 3.300355 22 H 5.425947 3.686021 3.240277 3.229172 2.131842 21 22 21 O 0.000000 22 H 3.140867 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535081 0.542600 0.017027 2 6 0 -2.272167 -0.292510 -0.007363 3 7 0 -1.108176 0.425005 0.021418 4 6 0 0.233690 -0.016782 0.011596 5 6 0 0.579758 -1.371977 0.021098 6 6 0 1.918256 -1.750610 0.013571 7 6 0 2.921355 -0.790498 -0.002639 8 6 0 2.571631 0.556687 -0.010596 9 6 0 1.241859 0.971451 -0.004006 10 6 0 0.908306 2.442633 -0.013438 11 1 0 1.820253 3.038102 -0.033004 12 1 0 0.315869 2.724036 -0.889972 13 1 0 0.343408 2.742360 0.875445 14 1 0 3.349563 1.311885 -0.022941 15 1 0 3.964622 -1.081787 -0.008806 16 1 0 2.169333 -2.804681 0.020742 17 1 0 -0.200943 -2.114675 0.033482 18 1 0 -4.128248 0.302600 -0.866808 19 1 0 -4.120295 0.262735 0.894629 20 1 0 -3.352433 1.616384 0.041088 21 8 0 -2.322541 -1.517869 -0.049045 22 1 0 -1.229208 1.424991 0.047085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653447 0.7652872 0.5623655 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8193986526 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.20D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000022 -0.000001 -0.000010 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= 9166512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1130 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1106 375. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044282 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0043 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 -0.000004217 0.000002435 0.000024101 2 6 -0.000001536 -0.000004683 -0.000016461 3 7 0.000009202 -0.000007613 0.000030729 4 6 -0.000017410 0.000002985 -0.000050272 5 6 -0.000002095 0.000000611 0.000016438 6 6 0.000006157 0.000002845 -0.000002653 7 6 0.000000356 0.000002672 0.000003163 8 6 0.000002150 -0.000000671 -0.000010246 9 6 0.000015023 0.000000298 0.000013978 10 6 -0.000002811 -0.000000869 -0.000003743 11 1 -0.000000998 -0.000001460 -0.000003799 12 1 0.000000417 0.000002241 -0.000000322 13 1 -0.000003428 -0.000006456 0.000003183 14 1 0.000001955 0.000000653 -0.000002329 15 1 0.000003169 0.000000493 -0.000002034 16 1 0.000001701 0.000002930 0.000000273 17 1 0.000004417 0.000001770 0.000000551 18 1 -0.000003683 0.000004799 0.000004906 19 1 -0.000001482 -0.000008032 0.000001151 20 1 -0.000002196 0.000001167 -0.000000532 21 8 -0.000005013 0.000001717 -0.000006560 22 1 0.000000319 0.000002167 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050272 RMS 0.000009599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029077 RMS 0.000005227 Search for a local minimum. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.38D-08 DEPred=-1.22D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.51D-03 DXMaxT set to 3.99D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00052 0.00672 0.01480 0.01754 Eigenvalues --- 0.01803 0.01990 0.02038 0.02142 0.02181 Eigenvalues --- 0.02192 0.02206 0.02216 0.02363 0.04025 Eigenvalues --- 0.06629 0.06995 0.07174 0.07544 0.15151 Eigenvalues --- 0.15910 0.15997 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16068 0.16264 0.16443 0.16635 Eigenvalues --- 0.21772 0.22336 0.23064 0.23781 0.24942 Eigenvalues --- 0.25351 0.27322 0.30595 0.31472 0.33614 Eigenvalues --- 0.33699 0.34222 0.34507 0.34675 0.34866 Eigenvalues --- 0.35329 0.35519 0.35589 0.35915 0.41072 Eigenvalues --- 0.42644 0.43521 0.45630 0.46173 0.46730 Eigenvalues --- 0.46895 0.47150 0.55447 0.58408 0.77280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.32364070D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44875 -0.44875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068091 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 -0.00002 0.00000 -0.00004 -0.00004 2.86148 R2 2.06198 -0.00000 0.00000 -0.00001 -0.00001 2.06197 R3 2.06230 -0.00001 -0.00000 -0.00000 -0.00001 2.06230 R4 2.05880 0.00000 -0.00000 -0.00000 -0.00000 2.05880 R5 2.58453 0.00001 0.00001 0.00001 0.00002 2.58455 R6 2.31889 -0.00000 -0.00001 -0.00001 -0.00001 2.31888 R7 2.66972 -0.00003 -0.00001 -0.00005 -0.00006 2.66966 R8 1.90411 0.00000 -0.00000 -0.00000 -0.00001 1.90410 R9 2.64319 0.00001 0.00000 0.00001 0.00001 2.64320 R10 2.66796 0.00001 -0.00000 0.00002 0.00002 2.66798 R11 2.62869 -0.00000 -0.00000 -0.00000 -0.00001 2.62868 R12 2.03639 -0.00000 0.00000 -0.00000 -0.00000 2.03639 R13 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R14 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R15 2.63024 0.00000 -0.00000 0.00000 0.00000 2.63024 R16 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R17 2.63233 -0.00001 0.00000 -0.00001 -0.00001 2.63233 R18 2.04898 0.00000 -0.00000 -0.00000 -0.00000 2.04898 R19 2.85075 -0.00000 0.00000 -0.00000 -0.00000 2.85074 R20 2.05851 -0.00000 -0.00000 -0.00000 -0.00000 2.05851 R21 2.06878 -0.00000 -0.00001 -0.00001 -0.00001 2.06877 R22 2.06928 -0.00001 0.00001 -0.00001 -0.00000 2.06928 A1 1.89551 -0.00000 -0.00000 0.00000 0.00000 1.89551 A2 1.89522 0.00000 -0.00001 -0.00000 -0.00001 1.89521 A3 1.98678 0.00000 -0.00001 0.00002 0.00000 1.98679 A4 1.87912 -0.00000 -0.00000 -0.00002 -0.00003 1.87909 A5 1.90266 0.00000 0.00001 0.00003 0.00004 1.90270 A6 1.90169 -0.00000 0.00001 -0.00002 -0.00001 1.90169 A7 2.00440 -0.00000 0.00000 0.00000 0.00000 2.00440 A8 2.11417 -0.00001 0.00001 -0.00001 -0.00000 2.11417 A9 2.16462 0.00001 -0.00001 0.00001 -0.00000 2.16461 A10 2.27073 0.00001 -0.00000 0.00002 0.00001 2.27074 A11 2.00310 -0.00000 -0.00001 -0.00001 -0.00002 2.00307 A12 2.00933 -0.00001 0.00001 -0.00000 0.00001 2.00934 A13 2.13879 0.00001 0.00000 0.00002 0.00002 2.13881 A14 2.04817 -0.00000 0.00000 0.00001 0.00001 2.04817 A15 2.09623 -0.00001 -0.00000 -0.00002 -0.00002 2.09620 A16 2.09643 0.00000 0.00000 0.00001 0.00001 2.09644 A17 2.08127 -0.00000 0.00000 -0.00001 -0.00001 2.08126 A18 2.10548 0.00000 -0.00000 0.00000 -0.00000 2.10548 A19 2.10244 0.00000 -0.00000 0.00001 0.00001 2.10244 A20 2.08025 -0.00000 0.00000 -0.00001 -0.00001 2.08024 A21 2.10050 0.00000 -0.00000 0.00000 0.00000 2.10050 A22 2.08034 -0.00000 -0.00000 -0.00001 -0.00001 2.08033 A23 2.10584 0.00000 -0.00000 0.00000 0.00000 2.10584 A24 2.09700 -0.00000 0.00000 0.00000 0.00001 2.09701 A25 2.12708 -0.00000 0.00000 0.00000 0.00000 2.12708 A26 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A27 2.06870 -0.00000 -0.00000 -0.00000 -0.00000 2.06869 A28 2.06386 0.00001 0.00000 0.00001 0.00001 2.06387 A29 2.12329 -0.00001 -0.00000 -0.00002 -0.00002 2.12327 A30 2.09604 0.00000 0.00000 0.00000 0.00001 2.09605 A31 1.92635 0.00000 -0.00000 0.00001 0.00001 1.92636 A32 1.95556 0.00000 -0.00001 0.00001 0.00000 1.95556 A33 1.95620 -0.00000 0.00001 -0.00001 -0.00000 1.95619 A34 1.87355 -0.00000 0.00002 0.00000 0.00003 1.87358 A35 1.87217 0.00000 -0.00002 -0.00000 -0.00003 1.87215 A36 1.87592 -0.00000 -0.00000 -0.00000 -0.00000 1.87592 D1 2.13659 0.00000 -0.00037 0.00040 0.00003 2.13662 D2 -1.00570 0.00000 -0.00034 0.00037 0.00003 -1.00567 D3 -2.10789 -0.00000 -0.00038 0.00037 -0.00000 -2.10789 D4 1.03301 -0.00000 -0.00035 0.00034 -0.00001 1.03300 D5 0.01362 -0.00000 -0.00037 0.00035 -0.00001 0.01361 D6 -3.12866 -0.00000 -0.00034 0.00032 -0.00002 -3.12868 D7 3.14091 -0.00000 0.00014 -0.00018 -0.00004 3.14087 D8 -0.00915 -0.00000 -0.00018 -0.00005 -0.00022 -0.00938 D9 0.00003 -0.00000 0.00011 -0.00014 -0.00003 0.00000 D10 3.13316 0.00000 -0.00020 -0.00001 -0.00022 3.13294 D11 -0.04587 0.00000 -0.00130 -0.00013 -0.00143 -0.04730 D12 3.09937 0.00000 -0.00120 -0.00010 -0.00130 3.09807 D13 3.10422 -0.00000 -0.00098 -0.00026 -0.00124 3.10298 D14 -0.03372 -0.00000 -0.00088 -0.00023 -0.00112 -0.03484 D15 -3.13921 0.00000 0.00006 0.00002 0.00008 -3.13913 D16 0.00322 -0.00000 0.00008 0.00001 0.00009 0.00331 D17 -0.00136 0.00000 -0.00005 -0.00000 -0.00005 -0.00141 D18 3.14106 -0.00000 -0.00002 -0.00001 -0.00003 3.14103 D19 3.13891 -0.00000 -0.00007 -0.00001 -0.00008 3.13883 D20 -0.00264 -0.00000 -0.00007 -0.00001 -0.00007 -0.00272 D21 0.00088 0.00000 0.00003 0.00001 0.00004 0.00092 D22 -3.14068 0.00000 0.00003 0.00001 0.00005 -3.14063 D23 0.00063 -0.00000 0.00002 -0.00001 0.00001 0.00065 D24 -3.14120 -0.00000 0.00002 -0.00000 0.00001 -3.14119 D25 3.14138 0.00000 -0.00000 0.00000 -0.00000 3.14138 D26 -0.00045 0.00000 -0.00001 0.00001 -0.00000 -0.00046 D27 0.00056 0.00000 0.00001 0.00002 0.00003 0.00059 D28 -3.14131 0.00000 0.00001 0.00002 0.00003 -3.14128 D29 -3.14078 0.00000 0.00002 0.00001 0.00003 -3.14075 D30 0.00053 0.00000 0.00001 0.00002 0.00003 0.00056 D31 -0.00105 -0.00000 -0.00003 -0.00001 -0.00004 -0.00109 D32 3.14126 -0.00000 -0.00001 -0.00001 -0.00002 3.14124 D33 3.14081 -0.00000 -0.00002 -0.00001 -0.00004 3.14078 D34 -0.00006 -0.00000 -0.00000 -0.00002 -0.00002 -0.00008 D35 0.00033 -0.00000 0.00001 -0.00000 0.00000 0.00033 D36 -3.14130 -0.00000 0.00001 -0.00001 -0.00000 -3.14130 D37 3.14121 -0.00000 -0.00001 -0.00000 -0.00001 3.14120 D38 -0.00042 -0.00000 -0.00001 -0.00001 -0.00002 -0.00044 D39 -3.13388 -0.00000 0.00022 0.00003 0.00025 -3.13363 D40 -1.04697 0.00000 0.00024 0.00004 0.00029 -1.04669 D41 1.06372 -0.00000 0.00024 0.00004 0.00028 1.06400 D42 0.00775 -0.00000 0.00022 0.00003 0.00025 0.00800 D43 2.09466 0.00000 0.00025 0.00005 0.00029 2.09495 D44 -2.07784 -0.00000 0.00024 0.00004 0.00029 -2.07755 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003853 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-4.916687D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001342 0.005620 0.000752 2 6 0 0.009787 0.077589 1.513246 3 7 0 1.245595 -0.040206 2.087238 4 6 0 1.622568 -0.018133 3.448559 5 6 0 0.703223 0.197038 4.480515 6 6 0 1.130524 0.211509 5.804219 7 6 0 2.469692 0.013948 6.113863 8 6 0 3.380690 -0.198269 5.083170 9 6 0 2.987711 -0.219675 3.746957 10 6 0 4.009145 -0.453538 2.661740 11 1 0 4.998288 -0.593986 3.095879 12 1 0 3.782723 -1.346176 2.069797 13 1 0 4.075180 0.392257 1.969405 14 1 0 4.427992 -0.352929 5.317458 15 1 0 2.805833 0.024296 7.143519 16 1 0 0.405420 0.379162 6.591794 17 1 0 -0.335342 0.349844 4.237048 18 1 0 -0.653154 -0.812077 -0.305200 19 1 0 -0.422417 0.932608 -0.389249 20 1 0 0.986933 -0.145260 -0.438327 21 8 0 -1.029742 0.231275 2.146906 22 1 0 2.003136 -0.169472 1.435551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514229 0.000000 3 N 2.429751 1.367685 0.000000 4 C 3.810028 2.521044 1.412725 0.000000 5 C 4.538453 3.049559 2.465406 1.398723 0.000000 6 C 5.915883 4.436940 3.727271 2.417431 1.391038 7 C 6.592643 5.217361 4.208925 2.796871 2.412832 8 C 6.106761 4.917666 3.682285 2.407362 2.772776 9 C 4.796166 3.734416 2.412850 1.411834 2.435291 10 C 4.832615 4.194758 2.852736 2.550375 3.828878 11 H 5.908368 5.276446 3.925142 3.442598 4.581541 12 H 4.517426 4.070859 2.853573 2.886339 4.204330 13 H 4.541062 4.102989 2.864867 2.893376 4.208786 14 H 6.927565 5.846188 4.545302 3.387518 3.857051 15 H 7.673633 6.286548 5.291926 3.880032 3.397411 16 H 6.613973 5.102854 4.601389 3.393997 2.139942 17 H 4.263573 2.759046 2.696884 2.142553 1.077611 18 H 1.091147 2.130198 3.150364 4.460938 5.075544 19 H 1.091320 2.130104 3.140322 4.451364 5.052002 20 H 1.089470 2.193881 2.540949 3.940568 4.938893 21 O 2.391659 1.227096 2.292252 2.965005 2.906901 22 H 2.469106 2.010103 1.007608 2.054248 3.331052 6 7 8 9 10 6 C 0.000000 7 C 1.388626 0.000000 8 C 2.398140 1.391862 0.000000 9 C 2.804887 2.434166 1.392967 0.000000 10 C 4.313226 3.808623 2.514646 1.508547 0.000000 11 H 4.789940 3.983918 2.592787 2.146260 1.089315 12 H 4.838021 4.464130 3.249575 2.171155 1.094745 13 H 4.838333 4.460632 3.244468 2.171806 1.095015 14 H 3.380654 2.145646 1.084276 2.135098 2.690427 15 H 2.153006 1.083185 2.150589 3.410167 4.665044 16 H 1.083585 2.150121 3.385499 3.888435 5.396809 17 H 2.150331 3.391678 3.850356 3.406938 4.690585 18 H 6.446258 7.186018 6.758934 5.479673 5.537898 19 H 6.425780 7.176259 6.759428 5.483149 5.555958 20 H 6.254381 6.719755 6.018290 4.639532 4.340416 21 O 4.247714 5.294338 5.315831 4.347809 5.111203 22 H 4.471225 4.705094 3.899180 2.512868 2.368186 11 12 13 14 15 11 H 0.000000 12 H 1.759612 0.000000 13 H 1.758905 1.765718 0.000000 14 H 2.306244 3.456909 3.448078 0.000000 15 H 4.644623 5.345575 5.340234 2.471477 0.000000 16 H 5.853450 5.901815 5.902016 4.282637 2.488436 17 H 5.535404 4.952971 4.959507 4.934626 4.291915 18 H 6.599523 5.059928 5.383437 7.592309 8.255152 19 H 6.622738 5.378007 5.107211 7.599052 8.245558 20 H 5.364974 3.943263 3.952641 6.709179 7.798817 21 O 6.157821 5.064989 5.110543 6.338814 6.302429 22 H 3.450774 2.225720 2.212218 4.580697 5.767388 16 17 18 19 20 16 H 0.000000 17 H 2.468687 0.000000 18 H 7.078712 4.699265 0.000000 19 H 7.051707 4.663670 1.761882 0.000000 20 H 7.073597 4.883920 1.775458 1.774958 0.000000 21 O 4.673177 2.205662 2.691325 2.700517 3.300331 22 H 5.425913 3.685994 3.240221 3.229208 2.131824 21 22 21 O 0.000000 22 H 3.140855 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535063 0.542560 0.017570 2 6 0 -2.272168 -0.292515 -0.007592 3 7 0 -1.108164 0.424965 0.022074 4 6 0 0.233677 -0.016795 0.011951 5 6 0 0.579796 -1.371982 0.021761 6 6 0 1.918298 -1.750583 0.014006 7 6 0 2.921375 -0.790459 -0.002721 8 6 0 2.571615 0.556716 -0.010933 9 6 0 1.241839 0.971450 -0.004137 10 6 0 0.908242 2.442617 -0.013855 11 1 0 1.820156 3.038111 -0.034040 12 1 0 0.315347 2.723729 -0.890164 13 1 0 0.343789 2.742600 0.875224 14 1 0 3.349523 1.311932 -0.023662 15 1 0 3.964644 -1.081729 -0.009093 16 1 0 2.169393 -2.804649 0.021412 17 1 0 -0.200883 -2.114694 0.034545 18 1 0 -4.128159 0.303487 -0.866558 19 1 0 -4.120357 0.261748 0.894812 20 1 0 -3.352418 1.616314 0.042817 21 8 0 -2.322542 -1.517823 -0.050588 22 1 0 -1.229211 1.424924 0.048599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653618 0.7652841 0.5623705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8203294677 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.20D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000008 -0.000002 -0.000006 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= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1739 1603. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1263 738. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044288 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0043 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 -0.000004812 0.000003736 0.000017424 2 6 0.000006224 -0.000003277 -0.000006661 3 7 -0.000001403 -0.000005812 0.000010747 4 6 -0.000008844 0.000003078 -0.000024376 5 6 -0.000000180 0.000000291 0.000006606 6 6 0.000003650 0.000002669 -0.000000285 7 6 0.000000439 0.000002268 0.000000993 8 6 0.000002873 -0.000000183 -0.000007321 9 6 0.000009615 -0.000000317 0.000008140 10 6 -0.000001547 -0.000000012 -0.000002249 11 1 0.000000031 -0.000002071 -0.000002823 12 1 -0.000000592 0.000000160 -0.000000993 13 1 -0.000003144 -0.000004216 0.000000638 14 1 0.000002153 0.000000325 -0.000001884 15 1 0.000003622 0.000001112 -0.000001458 16 1 0.000002288 0.000002923 0.000000557 17 1 0.000001742 0.000001219 0.000000948 18 1 -0.000003055 0.000001039 0.000003375 19 1 -0.000001396 -0.000004882 0.000000263 20 1 -0.000001662 -0.000001241 -0.000002070 21 8 -0.000009945 0.000002194 0.000000749 22 1 0.000003945 0.000000997 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024376 RMS 0.000005265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014351 RMS 0.000002863 Search for a local minimum. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.52D-09 DEPred=-4.92D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.67D-03 DXMaxT set to 3.99D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00057 0.00674 0.01481 0.01554 Eigenvalues --- 0.01800 0.01997 0.02061 0.02154 0.02183 Eigenvalues --- 0.02193 0.02205 0.02214 0.02368 0.03971 Eigenvalues --- 0.06749 0.07016 0.07162 0.07453 0.15571 Eigenvalues --- 0.15853 0.15998 0.16000 0.16002 0.16002 Eigenvalues --- 0.16010 0.16046 0.16301 0.16459 0.17142 Eigenvalues --- 0.21790 0.22303 0.23322 0.23695 0.24220 Eigenvalues --- 0.25634 0.27537 0.31027 0.31652 0.33701 Eigenvalues --- 0.33751 0.34226 0.34486 0.34596 0.34910 Eigenvalues --- 0.35327 0.35520 0.35590 0.35940 0.39796 Eigenvalues --- 0.41035 0.43022 0.44555 0.46099 0.46550 Eigenvalues --- 0.46875 0.47164 0.48364 0.57506 0.77696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.09173042D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29907 -0.29907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018922 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86148 -0.00001 -0.00001 -0.00003 -0.00004 2.86144 R2 2.06197 -0.00000 -0.00000 -0.00000 -0.00001 2.06196 R3 2.06230 -0.00000 -0.00000 -0.00000 -0.00000 2.06229 R4 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R5 2.58455 0.00000 0.00001 -0.00000 0.00000 2.58456 R6 2.31888 0.00001 -0.00000 0.00001 0.00001 2.31888 R7 2.66966 -0.00001 -0.00002 -0.00002 -0.00004 2.66962 R8 1.90410 0.00000 -0.00000 0.00001 0.00000 1.90411 R9 2.64320 0.00000 0.00000 0.00000 0.00001 2.64321 R10 2.66798 0.00001 0.00000 0.00001 0.00002 2.66800 R11 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R12 2.03639 -0.00000 -0.00000 -0.00000 -0.00000 2.03639 R13 2.62412 0.00000 -0.00000 -0.00000 -0.00000 2.62412 R14 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R15 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R16 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R17 2.63233 -0.00000 -0.00000 -0.00001 -0.00001 2.63231 R18 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R19 2.85074 -0.00000 -0.00000 -0.00000 -0.00001 2.85074 R20 2.05851 0.00000 -0.00000 0.00000 -0.00000 2.05851 R21 2.06877 -0.00000 -0.00000 -0.00000 -0.00001 2.06876 R22 2.06928 -0.00000 -0.00000 -0.00001 -0.00001 2.06927 A1 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A2 1.89521 0.00000 -0.00000 0.00001 0.00001 1.89521 A3 1.98679 0.00000 0.00000 0.00001 0.00002 1.98680 A4 1.87909 -0.00000 -0.00001 -0.00001 -0.00002 1.87907 A5 1.90270 -0.00000 0.00001 0.00001 0.00002 1.90272 A6 1.90169 -0.00000 -0.00000 -0.00002 -0.00002 1.90167 A7 2.00440 -0.00000 0.00000 0.00000 0.00000 2.00441 A8 2.11417 -0.00001 -0.00000 -0.00001 -0.00001 2.11416 A9 2.16461 0.00001 -0.00000 0.00001 0.00001 2.16462 A10 2.27074 0.00000 0.00000 -0.00000 0.00000 2.27075 A11 2.00307 0.00000 -0.00001 0.00001 0.00000 2.00308 A12 2.00934 -0.00000 0.00000 -0.00001 -0.00001 2.00933 A13 2.13881 0.00000 0.00001 0.00001 0.00001 2.13882 A14 2.04817 0.00000 0.00000 0.00000 0.00001 2.04818 A15 2.09620 -0.00000 -0.00001 -0.00001 -0.00002 2.09618 A16 2.09644 0.00000 0.00000 0.00000 0.00001 2.09645 A17 2.08126 -0.00000 -0.00000 -0.00001 -0.00001 2.08125 A18 2.10548 0.00000 -0.00000 0.00000 0.00000 2.10548 A19 2.10244 0.00000 0.00000 0.00000 0.00000 2.10245 A20 2.08024 -0.00000 -0.00000 -0.00000 -0.00001 2.08023 A21 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A22 2.08033 0.00000 -0.00000 -0.00000 -0.00000 2.08033 A23 2.10584 0.00000 0.00000 0.00000 0.00000 2.10585 A24 2.09701 -0.00000 0.00000 -0.00000 -0.00000 2.09701 A25 2.12708 -0.00000 0.00000 -0.00000 -0.00000 2.12708 A26 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A27 2.06869 0.00000 -0.00000 0.00000 0.00000 2.06869 A28 2.06387 0.00000 0.00000 0.00001 0.00001 2.06388 A29 2.12327 -0.00000 -0.00001 -0.00001 -0.00002 2.12325 A30 2.09605 0.00000 0.00000 0.00001 0.00001 2.09606 A31 1.92636 0.00000 0.00000 0.00001 0.00001 1.92637 A32 1.95556 0.00000 0.00000 0.00000 0.00000 1.95557 A33 1.95619 -0.00000 -0.00000 -0.00001 -0.00001 1.95618 A34 1.87358 -0.00000 0.00001 -0.00000 0.00001 1.87358 A35 1.87215 0.00000 -0.00001 0.00000 -0.00000 1.87214 A36 1.87592 -0.00000 -0.00000 -0.00000 -0.00001 1.87591 D1 2.13662 0.00000 0.00001 0.00024 0.00025 2.13687 D2 -1.00567 0.00000 0.00001 0.00022 0.00023 -1.00544 D3 -2.10789 -0.00000 -0.00000 0.00022 0.00022 -2.10767 D4 1.03300 -0.00000 -0.00000 0.00021 0.00021 1.03321 D5 0.01361 0.00000 -0.00000 0.00022 0.00022 0.01383 D6 -3.12868 -0.00000 -0.00001 0.00021 0.00020 -3.12848 D7 3.14087 -0.00000 -0.00001 -0.00011 -0.00012 3.14075 D8 -0.00938 0.00000 -0.00007 0.00003 -0.00004 -0.00941 D9 0.00000 -0.00000 -0.00001 -0.00010 -0.00011 -0.00010 D10 3.13294 0.00000 -0.00006 0.00004 -0.00002 3.13292 D11 -0.04730 0.00000 -0.00043 0.00007 -0.00036 -0.04765 D12 3.09807 0.00000 -0.00039 0.00007 -0.00032 3.09775 D13 3.10298 -0.00000 -0.00037 -0.00007 -0.00044 3.10254 D14 -0.03484 -0.00000 -0.00033 -0.00007 -0.00041 -0.03525 D15 -3.13913 0.00000 0.00002 0.00002 0.00004 -3.13909 D16 0.00331 0.00000 0.00003 0.00001 0.00003 0.00334 D17 -0.00141 0.00000 -0.00001 0.00002 0.00000 -0.00141 D18 3.14103 0.00000 -0.00001 0.00001 -0.00000 3.14103 D19 3.13883 -0.00000 -0.00002 -0.00001 -0.00003 3.13880 D20 -0.00272 -0.00000 -0.00002 -0.00000 -0.00002 -0.00274 D21 0.00092 -0.00000 0.00001 -0.00001 0.00000 0.00092 D22 -3.14063 -0.00000 0.00001 -0.00000 0.00001 -3.14063 D23 0.00065 -0.00000 0.00000 -0.00001 -0.00001 0.00064 D24 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D25 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D26 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D27 0.00059 0.00000 0.00001 0.00000 0.00001 0.00060 D28 -3.14128 0.00000 0.00001 0.00001 0.00002 -3.14126 D29 -3.14075 0.00000 0.00001 -0.00000 0.00001 -3.14074 D30 0.00056 0.00000 0.00001 0.00001 0.00002 0.00058 D31 -0.00109 0.00000 -0.00001 0.00000 -0.00001 -0.00110 D32 3.14124 -0.00000 -0.00001 0.00000 -0.00001 3.14123 D33 3.14078 -0.00000 -0.00001 -0.00000 -0.00001 3.14076 D34 -0.00008 -0.00000 -0.00001 -0.00001 -0.00001 -0.00009 D35 0.00033 -0.00000 0.00000 -0.00000 0.00000 0.00033 D36 -3.14130 -0.00000 -0.00000 -0.00001 -0.00001 -3.14131 D37 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D38 -0.00044 -0.00000 -0.00001 -0.00000 -0.00001 -0.00044 D39 -3.13363 -0.00000 0.00007 0.00000 0.00008 -3.13356 D40 -1.04669 0.00000 0.00009 0.00001 0.00010 -1.04659 D41 1.06400 -0.00000 0.00008 -0.00000 0.00008 1.06408 D42 0.00800 -0.00000 0.00008 0.00001 0.00008 0.00809 D43 2.09495 0.00000 0.00009 0.00001 0.00010 2.09505 D44 -2.07755 -0.00000 0.00009 0.00000 0.00009 -2.07746 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.677377D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3677 -DE/DX = 0.0 ! ! R6 R(2,21) 1.2271 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4127 -DE/DX = 0.0 ! ! R8 R(3,22) 1.0076 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3987 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4118 -DE/DX = 0.0 ! ! R11 R(5,6) 1.391 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0776 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3919 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.393 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0843 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5085 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0893 -DE/DX = 0.0 ! ! R21 R(10,12) 1.0947 -DE/DX = 0.0 ! ! R22 R(10,13) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.6047 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.5874 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.8345 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.6639 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.0167 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9587 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8439 -DE/DX = 0.0 ! ! A8 A(1,2,21) 121.133 -DE/DX = 0.0 ! ! A9 A(3,2,21) 124.0232 -DE/DX = 0.0 ! ! A10 A(2,3,4) 130.104 -DE/DX = 0.0 ! ! A11 A(2,3,22) 114.7677 -DE/DX = 0.0 ! ! A12 A(4,3,22) 115.1267 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.5445 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.3516 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.1035 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1171 -DE/DX = 0.0 ! ! A17 A(4,5,17) 119.2476 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.6353 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.461 -DE/DX = 0.0 ! ! A20 A(5,6,16) 119.1891 -DE/DX = 0.0 ! ! A21 A(7,6,16) 120.3499 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1944 -DE/DX = 0.0 ! ! A23 A(6,7,15) 120.6559 -DE/DX = 0.0 ! ! A24 A(8,7,15) 120.1498 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.8728 -DE/DX = 0.0 ! ! A26 A(7,8,14) 119.5997 -DE/DX = 0.0 ! ! A27 A(9,8,14) 118.5274 -DE/DX = 0.0 ! ! A28 A(4,9,8) 118.2511 -DE/DX = 0.0 ! ! A29 A(4,9,10) 121.6542 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.0947 -DE/DX = 0.0 ! ! A31 A(9,10,11) 110.3722 -DE/DX = 0.0 ! ! A32 A(9,10,12) 112.0454 -DE/DX = 0.0 ! ! A33 A(9,10,13) 112.0815 -DE/DX = 0.0 ! ! A34 A(11,10,12) 107.348 -DE/DX = 0.0 ! ! A35 A(11,10,13) 107.2662 -DE/DX = 0.0 ! ! A36 A(12,10,13) 107.4821 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 122.4196 -DE/DX = 0.0 ! ! D2 D(18,1,2,21) -57.6205 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -120.7733 -DE/DX = 0.0 ! ! D4 D(19,1,2,21) 59.1867 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 0.7798 -DE/DX = 0.0 ! ! D6 D(20,1,2,21) -179.2603 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9588 -DE/DX = 0.0 ! ! D8 D(1,2,3,22) -0.5372 -DE/DX = 0.0 ! ! D9 D(21,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D10 D(21,2,3,22) 179.5042 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -2.7098 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 177.5062 -DE/DX = 0.0 ! ! D13 D(22,3,4,5) 177.7877 -DE/DX = 0.0 ! ! D14 D(22,3,4,9) -1.9963 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.8589 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) 0.1895 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.0807 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) 179.9677 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.842 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.1556 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0525 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9451 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.037 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) -179.9771 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 179.9879 -DE/DX = 0.0 ! ! D26 D(17,5,6,16) -0.0262 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0338 -DE/DX = 0.0 ! ! D28 D(5,6,7,15) -179.9819 -DE/DX = 0.0 ! ! D29 D(16,6,7,8) -179.9519 -DE/DX = 0.0 ! ! D30 D(16,6,7,15) 0.0324 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.0624 -DE/DX = 0.0 ! ! D32 D(6,7,8,14) 179.9798 -DE/DX = 0.0 ! ! D33 D(15,7,8,9) 179.9532 -DE/DX = 0.0 ! ! D34 D(15,7,8,14) -0.0046 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0191 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -179.9833 -DE/DX = 0.0 ! ! D37 D(14,8,9,4) 179.9773 -DE/DX = 0.0 ! ! D38 D(14,8,9,10) -0.025 -DE/DX = 0.0 ! ! D39 D(4,9,10,11) -179.5439 -DE/DX = 0.0 ! ! D40 D(4,9,10,12) -59.9707 -DE/DX = 0.0 ! ! D41 D(4,9,10,13) 60.9626 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 0.4585 -DE/DX = 0.0 ! ! D43 D(8,9,10,12) 120.0317 -DE/DX = 0.0 ! ! D44 D(8,9,10,13) -119.035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001342 0.005620 0.000752 2 6 0 0.009787 0.077589 1.513246 3 7 0 1.245595 -0.040206 2.087238 4 6 0 1.622568 -0.018133 3.448559 5 6 0 0.703223 0.197038 4.480515 6 6 0 1.130524 0.211509 5.804219 7 6 0 2.469692 0.013948 6.113863 8 6 0 3.380690 -0.198269 5.083170 9 6 0 2.987711 -0.219675 3.746957 10 6 0 4.009145 -0.453538 2.661740 11 1 0 4.998288 -0.593986 3.095879 12 1 0 3.782723 -1.346176 2.069797 13 1 0 4.075180 0.392257 1.969405 14 1 0 4.427992 -0.352929 5.317458 15 1 0 2.805833 0.024296 7.143519 16 1 0 0.405420 0.379162 6.591794 17 1 0 -0.335342 0.349844 4.237048 18 1 0 -0.653154 -0.812077 -0.305200 19 1 0 -0.422417 0.932608 -0.389249 20 1 0 0.986933 -0.145260 -0.438327 21 8 0 -1.029742 0.231275 2.146906 22 1 0 2.003136 -0.169472 1.435551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514229 0.000000 3 N 2.429751 1.367685 0.000000 4 C 3.810028 2.521044 1.412725 0.000000 5 C 4.538453 3.049559 2.465406 1.398723 0.000000 6 C 5.915883 4.436940 3.727271 2.417431 1.391038 7 C 6.592643 5.217361 4.208925 2.796871 2.412832 8 C 6.106761 4.917666 3.682285 2.407362 2.772776 9 C 4.796166 3.734416 2.412850 1.411834 2.435291 10 C 4.832615 4.194758 2.852736 2.550375 3.828878 11 H 5.908368 5.276446 3.925142 3.442598 4.581541 12 H 4.517426 4.070859 2.853573 2.886339 4.204330 13 H 4.541062 4.102989 2.864867 2.893376 4.208786 14 H 6.927565 5.846188 4.545302 3.387518 3.857051 15 H 7.673633 6.286548 5.291926 3.880032 3.397411 16 H 6.613973 5.102854 4.601389 3.393997 2.139942 17 H 4.263573 2.759046 2.696884 2.142553 1.077611 18 H 1.091147 2.130198 3.150364 4.460938 5.075544 19 H 1.091320 2.130104 3.140322 4.451364 5.052002 20 H 1.089470 2.193881 2.540949 3.940568 4.938893 21 O 2.391659 1.227096 2.292252 2.965005 2.906901 22 H 2.469106 2.010103 1.007608 2.054248 3.331052 6 7 8 9 10 6 C 0.000000 7 C 1.388626 0.000000 8 C 2.398140 1.391862 0.000000 9 C 2.804887 2.434166 1.392967 0.000000 10 C 4.313226 3.808623 2.514646 1.508547 0.000000 11 H 4.789940 3.983918 2.592787 2.146260 1.089315 12 H 4.838021 4.464130 3.249575 2.171155 1.094745 13 H 4.838333 4.460632 3.244468 2.171806 1.095015 14 H 3.380654 2.145646 1.084276 2.135098 2.690427 15 H 2.153006 1.083185 2.150589 3.410167 4.665044 16 H 1.083585 2.150121 3.385499 3.888435 5.396809 17 H 2.150331 3.391678 3.850356 3.406938 4.690585 18 H 6.446258 7.186018 6.758934 5.479673 5.537898 19 H 6.425780 7.176259 6.759428 5.483149 5.555958 20 H 6.254381 6.719755 6.018290 4.639532 4.340416 21 O 4.247714 5.294338 5.315831 4.347809 5.111203 22 H 4.471225 4.705094 3.899180 2.512868 2.368186 11 12 13 14 15 11 H 0.000000 12 H 1.759612 0.000000 13 H 1.758905 1.765718 0.000000 14 H 2.306244 3.456909 3.448078 0.000000 15 H 4.644623 5.345575 5.340234 2.471477 0.000000 16 H 5.853450 5.901815 5.902016 4.282637 2.488436 17 H 5.535404 4.952971 4.959507 4.934626 4.291915 18 H 6.599523 5.059928 5.383437 7.592309 8.255152 19 H 6.622738 5.378007 5.107211 7.599052 8.245558 20 H 5.364974 3.943263 3.952641 6.709179 7.798817 21 O 6.157821 5.064989 5.110543 6.338814 6.302429 22 H 3.450774 2.225720 2.212218 4.580697 5.767388 16 17 18 19 20 16 H 0.000000 17 H 2.468687 0.000000 18 H 7.078712 4.699265 0.000000 19 H 7.051707 4.663670 1.761882 0.000000 20 H 7.073597 4.883920 1.775458 1.774958 0.000000 21 O 4.673177 2.205662 2.691325 2.700517 3.300331 22 H 5.425913 3.685994 3.240221 3.229208 2.131824 21 22 21 O 0.000000 22 H 3.140855 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535063 0.542560 0.017570 2 6 0 -2.272168 -0.292515 -0.007592 3 7 0 -1.108164 0.424965 0.022074 4 6 0 0.233677 -0.016795 0.011951 5 6 0 0.579796 -1.371982 0.021761 6 6 0 1.918298 -1.750583 0.014006 7 6 0 2.921375 -0.790459 -0.002721 8 6 0 2.571615 0.556716 -0.010933 9 6 0 1.241839 0.971450 -0.004137 10 6 0 0.908242 2.442617 -0.013855 11 1 0 1.820156 3.038111 -0.034040 12 1 0 0.315347 2.723729 -0.890164 13 1 0 0.343789 2.742600 0.875224 14 1 0 3.349523 1.311932 -0.023662 15 1 0 3.964644 -1.081729 -0.009093 16 1 0 2.169393 -2.804649 0.021412 17 1 0 -0.200883 -2.114694 0.034545 18 1 0 -4.128159 0.303487 -0.866558 19 1 0 -4.120357 0.261748 0.894812 20 1 0 -3.352418 1.616314 0.042817 21 8 0 -2.322542 -1.517823 -0.050588 22 1 0 -1.229211 1.424924 0.048599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653618 0.7652841 0.5623705 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10494 -14.36330 -10.29068 -10.22746 -10.19185 Alpha occ. eigenvalues -- -10.17749 -10.17702 -10.17655 -10.17464 -10.17404 Alpha occ. eigenvalues -- -10.17366 -1.05524 -0.95585 -0.86218 -0.78485 Alpha occ. eigenvalues -- -0.76980 -0.73099 -0.69664 -0.64520 -0.60446 Alpha occ. eigenvalues -- -0.57806 -0.54386 -0.49626 -0.48932 -0.46570 Alpha occ. eigenvalues -- -0.46232 -0.44006 -0.43413 -0.42566 -0.41789 Alpha occ. eigenvalues -- -0.40764 -0.39938 -0.39474 -0.36437 -0.36202 Alpha occ. eigenvalues -- -0.35301 -0.32106 -0.27317 -0.25873 -0.23364 Alpha virt. eigenvalues -- -0.03231 -0.01856 -0.00180 0.01289 0.01953 Alpha virt. eigenvalues -- 0.02436 0.03453 0.04223 0.04268 0.04781 Alpha virt. eigenvalues -- 0.05445 0.06007 0.06230 0.06723 0.07305 Alpha virt. eigenvalues -- 0.08472 0.09192 0.09503 0.09649 0.10739 Alpha virt. eigenvalues -- 0.11304 0.12224 0.12635 0.13542 0.14127 Alpha virt. eigenvalues -- 0.14310 0.15173 0.15433 0.15723 0.16404 Alpha virt. eigenvalues -- 0.16994 0.17688 0.18038 0.18795 0.19461 Alpha virt. eigenvalues -- 0.19773 0.19792 0.20561 0.20911 0.21231 Alpha virt. eigenvalues -- 0.22155 0.22434 0.23108 0.23430 0.23840 Alpha virt. eigenvalues -- 0.24709 0.25018 0.25101 0.25798 0.26339 Alpha virt. eigenvalues -- 0.26848 0.28423 0.28607 0.28687 0.29219 Alpha virt. eigenvalues -- 0.29990 0.30584 0.32400 0.32597 0.33823 Alpha virt. eigenvalues -- 0.34536 0.35999 0.37141 0.38018 0.40710 Alpha virt. eigenvalues -- 0.41403 0.43735 0.44106 0.45580 0.46747 Alpha virt. eigenvalues -- 0.46939 0.49088 0.49351 0.51086 0.51831 Alpha virt. eigenvalues -- 0.52309 0.52843 0.53327 0.53583 0.53812 Alpha virt. eigenvalues -- 0.54358 0.55068 0.56538 0.58023 0.59018 Alpha virt. eigenvalues -- 0.59204 0.60555 0.61661 0.62340 0.62717 Alpha virt. eigenvalues -- 0.63062 0.64253 0.64320 0.65601 0.66072 Alpha virt. eigenvalues -- 0.67395 0.68690 0.70228 0.70369 0.70551 Alpha virt. eigenvalues -- 0.71207 0.71936 0.72396 0.74906 0.75418 Alpha virt. eigenvalues -- 0.76398 0.77621 0.78765 0.79527 0.80165 Alpha virt. eigenvalues -- 0.80739 0.82086 0.82670 0.83260 0.84694 Alpha virt. eigenvalues -- 0.85808 0.86029 0.86698 0.88812 0.89744 Alpha virt. eigenvalues -- 0.91212 0.94053 0.95700 0.97291 0.99079 Alpha virt. eigenvalues -- 1.01356 1.03575 1.04336 1.06984 1.07494 Alpha virt. eigenvalues -- 1.08569 1.10643 1.11571 1.13766 1.15154 Alpha virt. eigenvalues -- 1.16291 1.16703 1.17415 1.17937 1.19981 Alpha virt. eigenvalues -- 1.22148 1.23260 1.24873 1.26883 1.27575 Alpha virt. eigenvalues -- 1.29051 1.29377 1.30829 1.31474 1.32168 Alpha virt. eigenvalues -- 1.34310 1.35646 1.37042 1.38287 1.39282 Alpha virt. eigenvalues -- 1.42962 1.44427 1.45047 1.46589 1.47151 Alpha virt. eigenvalues -- 1.51947 1.53617 1.55072 1.56587 1.59751 Alpha virt. eigenvalues -- 1.60249 1.63463 1.63640 1.65861 1.69587 Alpha virt. eigenvalues -- 1.70738 1.73383 1.74969 1.75437 1.77204 Alpha virt. eigenvalues -- 1.79855 1.81754 1.84191 1.85893 1.86784 Alpha virt. eigenvalues -- 1.91836 1.93052 1.97332 1.98013 1.99971 Alpha virt. eigenvalues -- 2.02746 2.07537 2.11282 2.15751 2.18959 Alpha virt. eigenvalues -- 2.19406 2.20546 2.24791 2.26323 2.28949 Alpha virt. eigenvalues -- 2.30610 2.30858 2.33597 2.35185 2.35930 Alpha virt. eigenvalues -- 2.36668 2.38432 2.41950 2.47706 2.52015 Alpha virt. eigenvalues -- 2.57440 2.63436 2.64071 2.64871 2.65224 Alpha virt. eigenvalues -- 2.65925 2.66738 2.69707 2.70573 2.74895 Alpha virt. eigenvalues -- 2.76284 2.78362 2.79975 2.81510 2.81975 Alpha virt. eigenvalues -- 2.84327 2.84591 2.87847 2.90173 2.90722 Alpha virt. eigenvalues -- 2.91471 2.95753 3.00822 3.06873 3.10389 Alpha virt. eigenvalues -- 3.11534 3.13367 3.14345 3.16339 3.18061 Alpha virt. eigenvalues -- 3.19377 3.22388 3.23719 3.25349 3.27121 Alpha virt. eigenvalues -- 3.28247 3.28531 3.29100 3.31041 3.33821 Alpha virt. eigenvalues -- 3.34867 3.35862 3.37265 3.40877 3.44129 Alpha virt. eigenvalues -- 3.46599 3.46851 3.46967 3.49395 3.49633 Alpha virt. eigenvalues -- 3.51032 3.51559 3.52779 3.53997 3.58796 Alpha virt. eigenvalues -- 3.59677 3.60586 3.62164 3.63820 3.63928 Alpha virt. eigenvalues -- 3.65760 3.68103 3.72678 3.73200 3.74651 Alpha virt. eigenvalues -- 3.77891 3.80122 3.80258 3.83330 3.88015 Alpha virt. eigenvalues -- 3.90033 3.91426 3.93868 3.95553 3.97002 Alpha virt. eigenvalues -- 3.99013 4.06324 4.07247 4.19664 4.20550 Alpha virt. eigenvalues -- 4.21058 4.21856 4.28616 4.36810 4.37016 Alpha virt. eigenvalues -- 4.41818 4.59459 4.63856 4.79559 4.86357 Alpha virt. eigenvalues -- 4.97983 5.05479 5.08127 5.08647 5.13078 Alpha virt. eigenvalues -- 5.30397 5.33786 5.44097 5.57510 5.74715 Alpha virt. eigenvalues -- 6.11612 6.82367 6.91287 7.05649 7.24127 Alpha virt. eigenvalues -- 7.29331 23.68347 23.92995 23.97084 24.02004 Alpha virt. eigenvalues -- 24.08508 24.09993 24.13591 24.18526 24.24690 Alpha virt. eigenvalues -- 35.71139 50.04557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.628527 -0.105076 -0.074108 -0.098688 -0.013276 0.004717 2 C -0.105076 4.838150 0.450214 0.049323 -0.074063 -0.004643 3 N -0.074108 0.450214 6.647326 -0.018730 0.025754 0.085090 4 C -0.098688 0.049323 -0.018730 10.018854 0.680221 -0.597184 5 C -0.013276 -0.074063 0.025754 0.680221 6.035745 0.175919 6 C 0.004717 -0.004643 0.085090 -0.597184 0.175919 6.866641 7 C 0.003463 0.003395 -0.015212 -0.490334 -0.132353 0.345692 8 C 0.015911 0.032552 0.025046 0.429536 -0.038340 0.143738 9 C 0.037932 -0.158746 -0.221314 -2.815852 -1.015863 -1.320207 10 C -0.010786 -0.011676 0.051346 -0.714858 -0.131562 0.018131 11 H 0.000714 0.000041 -0.000059 0.050664 -0.001767 -0.000922 12 H -0.002649 0.001315 0.004038 -0.077492 -0.002008 0.001217 13 H 0.000637 0.001580 0.000030 -0.029680 0.001791 -0.000331 14 H 0.000021 -0.000119 -0.000376 0.007747 0.006408 0.021018 15 H -0.000023 -0.000094 0.000523 -0.000983 0.004446 -0.042610 16 H 0.000214 0.002139 -0.000190 0.009212 -0.058671 0.433160 17 H -0.001782 -0.003914 -0.008157 -0.077206 0.420772 -0.031248 18 H 0.411831 -0.033303 0.001593 -0.007407 0.003181 0.000261 19 H 0.395788 -0.017863 0.001003 -0.008933 0.003423 0.000425 20 H 0.415354 -0.065471 -0.006122 0.033118 0.003183 0.000753 21 O -0.009942 0.422882 0.012357 -0.425915 0.229687 0.107501 22 H 0.030528 -0.038628 0.375881 -0.051864 0.016098 -0.001603 7 8 9 10 11 12 1 C 0.003463 0.015911 0.037932 -0.010786 0.000714 -0.002649 2 C 0.003395 0.032552 -0.158746 -0.011676 0.000041 0.001315 3 N -0.015212 0.025046 -0.221314 0.051346 -0.000059 0.004038 4 C -0.490334 0.429536 -2.815852 -0.714858 0.050664 -0.077492 5 C -0.132353 -0.038340 -1.015863 -0.131562 -0.001767 -0.002008 6 C 0.345692 0.143738 -1.320207 0.018131 -0.000922 0.001217 7 C 5.432255 0.254253 0.476423 -0.070756 0.014401 0.000311 8 C 0.254253 5.745917 -0.679506 -0.125271 -0.005265 0.001041 9 C 0.476423 -0.679506 11.013133 0.537000 -0.084742 0.011698 10 C -0.070756 -0.125271 0.537000 5.812347 0.394280 0.426664 11 H 0.014401 -0.005265 -0.084742 0.394280 0.528620 -0.019725 12 H 0.000311 0.001041 0.011698 0.426664 -0.019725 0.547093 13 H -0.001598 0.005958 -0.018033 0.400779 -0.020176 -0.042764 14 H -0.040403 0.402805 -0.063433 0.000012 0.005034 0.000242 15 H 0.432915 -0.048519 -0.003399 0.001737 -0.000082 0.000013 16 H -0.058359 0.018432 -0.004338 -0.000410 -0.000001 -0.000002 17 H 0.014263 0.006696 0.027868 -0.000016 0.000022 -0.000010 18 H 0.000061 -0.000084 -0.001785 -0.001032 0.000000 -0.000025 19 H 0.000102 -0.000155 -0.000083 -0.000712 0.000000 0.000013 20 H -0.000415 -0.000906 -0.020073 0.001025 -0.000012 0.000064 21 O 0.005148 0.010095 -0.068493 -0.004835 0.000016 -0.000106 22 H 0.002436 0.005431 -0.001237 -0.016918 -0.000108 -0.000855 13 14 15 16 17 18 1 C 0.000637 0.000021 -0.000023 0.000214 -0.001782 0.411831 2 C 0.001580 -0.000119 -0.000094 0.002139 -0.003914 -0.033303 3 N 0.000030 -0.000376 0.000523 -0.000190 -0.008157 0.001593 4 C -0.029680 0.007747 -0.000983 0.009212 -0.077206 -0.007407 5 C 0.001791 0.006408 0.004446 -0.058671 0.420772 0.003181 6 C -0.000331 0.021018 -0.042610 0.433160 -0.031248 0.000261 7 C -0.001598 -0.040403 0.432915 -0.058359 0.014263 0.000061 8 C 0.005958 0.402805 -0.048519 0.018432 0.006696 -0.000084 9 C -0.018033 -0.063433 -0.003399 -0.004338 0.027868 -0.001785 10 C 0.400779 0.000012 0.001737 -0.000410 -0.000016 -0.001032 11 H -0.020176 0.005034 -0.000082 -0.000001 0.000022 0.000000 12 H -0.042764 0.000242 0.000013 -0.000002 -0.000010 -0.000025 13 H 0.549262 0.000270 0.000014 -0.000002 -0.000002 0.000014 14 H 0.000270 0.565105 -0.005392 -0.000417 0.000081 0.000000 15 H 0.000014 -0.005392 0.563302 -0.005084 -0.000354 -0.000000 16 H -0.000002 -0.000417 -0.005084 0.566229 -0.005083 0.000000 17 H -0.000002 0.000081 -0.000354 -0.005083 0.519975 0.000007 18 H 0.000014 0.000000 -0.000000 0.000000 0.000007 0.524474 19 H -0.000025 0.000000 -0.000000 0.000000 -0.000009 -0.026726 20 H 0.000043 0.000000 0.000000 -0.000000 0.000034 -0.024412 21 O -0.000064 -0.000009 0.000010 -0.000058 -0.009356 -0.000228 22 H 0.001279 -0.000083 0.000001 0.000025 -0.000212 -0.000494 19 20 21 22 1 C 0.395788 0.415354 -0.009942 0.030528 2 C -0.017863 -0.065471 0.422882 -0.038628 3 N 0.001003 -0.006122 0.012357 0.375881 4 C -0.008933 0.033118 -0.425915 -0.051864 5 C 0.003423 0.003183 0.229687 0.016098 6 C 0.000425 0.000753 0.107501 -0.001603 7 C 0.000102 -0.000415 0.005148 0.002436 8 C -0.000155 -0.000906 0.010095 0.005431 9 C -0.000083 -0.020073 -0.068493 -0.001237 10 C -0.000712 0.001025 -0.004835 -0.016918 11 H 0.000000 -0.000012 0.000016 -0.000108 12 H 0.000013 0.000064 -0.000106 -0.000855 13 H -0.000025 0.000043 -0.000064 0.001279 14 H 0.000000 0.000000 -0.000009 -0.000083 15 H -0.000000 0.000000 0.000010 0.000001 16 H 0.000000 -0.000000 -0.000058 0.000025 17 H -0.000009 0.000034 -0.009356 -0.000212 18 H -0.026726 -0.024412 -0.000228 -0.000494 19 H 0.524846 -0.024302 -0.000331 -0.000644 20 H -0.024302 0.536142 0.006119 0.007092 21 O -0.000331 0.006119 8.296257 0.007043 22 H -0.000644 0.007092 0.007043 0.416507 Mulliken charges: 1 1 C -0.629307 2 C 0.712005 3 N -0.335932 4 C 0.136450 5 C -0.138724 6 C -0.205515 7 C -0.175685 8 C -0.199366 9 C 0.373052 10 C -0.554490 11 H 0.139068 12 H 0.151926 13 H 0.151020 14 H 0.101487 15 H 0.103580 16 H 0.103204 17 H 0.147633 18 H 0.154075 19 H 0.154185 20 H 0.138785 21 O -0.577777 22 H 0.250326 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182262 2 C 0.712005 3 N -0.085606 4 C 0.136450 5 C 0.008909 6 C -0.102311 7 C -0.072105 8 C -0.097878 9 C 0.373052 10 C -0.112476 21 O -0.577777 Electronic spatial extent (au): = 1983.9815 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4789 Y= 5.5808 Z= 0.1674 Tot= 5.6038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7389 YY= -63.6071 ZZ= -69.1713 XY= -9.8555 XZ= -0.4506 YZ= -0.2301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7669 YY= 0.8986 ZZ= -4.6655 XY= -9.8555 XZ= -0.4506 YZ= -0.2301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7029 YYY= 14.7196 ZZZ= -0.1160 XYY= 15.8288 XXY= 27.1797 XXZ= 0.6425 XZZ= -14.2180 YZZ= 3.0777 YYZ= 0.6576 XYZ= 0.3790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1717.5858 YYYY= -728.9183 ZZZZ= -91.5868 XXXY= -59.6448 XXXZ= -3.1527 YYYX= -28.2390 YYYZ= -0.5729 ZZZX= 0.1339 ZZZY= 0.2359 XXYY= -447.0075 XXZZ= -336.9108 YYZZ= -148.2312 XXYZ= -1.7537 YYXZ= -1.3025 ZZXY= 6.0194 N-N= 5.808203294677D+02 E-N=-2.278257487362D+03 KE= 4.776871419828D+02 B after Tr= -0.013865 -0.103102 0.006748 Rot= 0.999959 0.001519 -0.000762 -0.008883 Ang= 1.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 C,9,B9,4,A8,5,D7,0 H,10,B10,9,A9,4,D8,0 H,10,B11,9,A10,4,D9,0 H,10,B12,9,A11,4,D10,0 H,8,B13,7,A12,6,D11,0 H,7,B14,6,A13,5,D12,0 H,6,B15,7,A14,8,D13,0 H,5,B16,6,A15,7,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 O,2,B20,1,A19,18,D18,0 H,3,B21,4,A20,5,D19,0 Variables: B1=1.51422873 B2=1.36768534 B3=1.41272468 B4=1.39872289 B5=1.39103807 B6=1.3886258 B7=1.39186175 B8=1.41183422 B9=1.50854738 B10=1.08931545 B11=1.09474458 B12=1.09501491 B13=1.08427568 B14=1.08318542 B15=1.08358545 B16=1.07761055 B17=1.09114668 B18=1.09131953 B19=1.08946982 B20=1.22709633 B21=1.00760769 A1=114.84385587 A2=130.1039579 A3=122.54452835 A4=120.11711773 A5=120.46104811 A6=119.19436775 A7=120.10349624 A8=121.65418908 A9=110.37217625 A10=112.04540622 A11=112.08151942 A12=119.5997399 A13=120.65586345 A14=120.34985772 A15=120.63530783 A16=108.60467781 A17=108.58742693 A18=113.83447845 A19=121.13297667 A20=115.12666927 D1=179.95883301 D2=-2.70983088 D3=-179.85886112 D4=0.03701847 D5=0.03377049 D6=-0.08069975 D7=-179.94506935 D8=-179.54391372 D9=-59.97073027 D10=60.96258799 D11=179.97979696 D12=-179.98193475 D13=-179.95193621 D14=179.98794319 D15=122.41959321 D16=-120.77325873 D17=0.77978646 D18=-57.620493 D19=177.78766356 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\19-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\C 9H11ON 2-methylacetanilide H2O\\0,1\C,0.0013419766,0.0056202399,0.0007 521383\C,0.0097872931,0.0775885425,1.5132460698\N,1.2455948722,-0.0402 064136,2.0872383768\C,1.6225679515,-0.0181326119,3.4485594463\C,0.7032 232264,0.1970381327,4.4805151357\C,1.1305239525,0.2115090776,5.8042188 753\C,2.4696922868,0.0139475975,6.1138626333\C,3.3806896253,-0.1982692 408,5.0831701499\C,2.987710945,-0.2196751194,3.7469569879\C,4.00914465 44,-0.4535379516,2.6617397071\H,4.9982884938,-0.5939858265,3.095879094 8\H,3.7827226075,-1.3461758299,2.0697968266\H,4.075180121,0.392257325, 1.9694050132\H,4.4279923926,-0.3529290825,5.3174584507\H,2.8058328186, 0.0242960186,7.1435194191\H,0.4054200553,0.3791619298,6.5917938208\H,- 0.3353424255,0.3498443677,4.2370482288\H,-0.6531539597,-0.8120772848,- 0.3052003312\H,-0.4224174192,0.93260765,-0.3892486599\H,0.9869326769,- 0.145260485,-0.4383269675\O,-1.0297418474,0.2312746007,2.1469062007\H, 2.0031355418,-0.1694719233,1.435551477\\Version=ES64L-G16RevC.01\State =1-A\HF=-479.7400443\RMSD=3.511e-09\RMSF=5.265e-06\Dipole=1.9152874,-0 .2892231,-1.0529624\Quadrupole=-5.5079245,-3.3529181,8.8608426,-0.1396 418,-1.7735165,0.8831573\PG=C01 [X(C9H11N1O1)]\\@ The archive entry for this job was punched. I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 2 hours 51 minutes 31.3 seconds. Elapsed time: 0 days 0 hours 10 minutes 53.8 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Tue May 19 13:37:35 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.chk" ------------------------------- C9H11ON 2-methylacetanilide H2O ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0013419766,0.0056202399,0.0007521383 C,0,0.0097872931,0.0775885425,1.5132460698 N,0,1.2455948722,-0.0402064136,2.0872383768 C,0,1.6225679515,-0.0181326119,3.4485594463 C,0,0.7032232264,0.1970381327,4.4805151357 C,0,1.1305239525,0.2115090776,5.8042188753 C,0,2.4696922868,0.0139475975,6.1138626333 C,0,3.3806896253,-0.1982692408,5.0831701499 C,0,2.987710945,-0.2196751194,3.7469569879 C,0,4.0091446544,-0.4535379516,2.6617397071 H,0,4.9982884938,-0.5939858265,3.0958790948 H,0,3.7827226075,-1.3461758299,2.0697968266 H,0,4.075180121,0.392257325,1.9694050132 H,0,4.4279923926,-0.3529290825,5.3174584507 H,0,2.8058328186,0.0242960186,7.1435194191 H,0,0.4054200553,0.3791619298,6.5917938208 H,0,-0.3353424255,0.3498443677,4.2370482288 H,0,-0.6531539597,-0.8120772848,-0.3052003312 H,0,-0.4224174192,0.93260765,-0.3892486599 H,0,0.9869326769,-0.145260485,-0.4383269675 O,0,-1.0297418474,0.2312746007,2.1469062007 H,0,2.0031355418,-0.1694719233,1.435551477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0895 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3677 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.2271 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4127 calculate D2E/DX2 analytically ! ! R8 R(3,22) 1.0076 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3987 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4118 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.391 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0776 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3919 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.393 calculate D2E/DX2 analytically ! ! R18 R(8,14) 1.0843 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5085 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.0947 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.6047 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.5874 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 113.8345 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.6639 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.0167 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.9587 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.8439 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 121.133 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 124.0232 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 130.104 calculate D2E/DX2 analytically ! ! A11 A(2,3,22) 114.7677 calculate D2E/DX2 analytically ! ! A12 A(4,3,22) 115.1267 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.5445 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.3516 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.1035 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1171 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 119.2476 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 120.6353 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.461 calculate D2E/DX2 analytically ! ! A20 A(5,6,16) 119.1891 calculate D2E/DX2 analytically ! ! A21 A(7,6,16) 120.3499 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.1944 calculate D2E/DX2 analytically ! ! A23 A(6,7,15) 120.6559 calculate D2E/DX2 analytically ! ! A24 A(8,7,15) 120.1498 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.8728 calculate D2E/DX2 analytically ! ! A26 A(7,8,14) 119.5997 calculate D2E/DX2 analytically ! ! A27 A(9,8,14) 118.5274 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 118.2511 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 121.6542 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.0947 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 110.3722 calculate D2E/DX2 analytically ! ! A32 A(9,10,12) 112.0454 calculate D2E/DX2 analytically ! ! A33 A(9,10,13) 112.0815 calculate D2E/DX2 analytically ! ! A34 A(11,10,12) 107.348 calculate D2E/DX2 analytically ! ! A35 A(11,10,13) 107.2662 calculate D2E/DX2 analytically ! ! A36 A(12,10,13) 107.4821 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 122.4196 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,21) -57.6205 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -120.7733 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,21) 59.1867 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 0.7798 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,21) -179.2603 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.9588 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,22) -0.5372 calculate D2E/DX2 analytically ! ! D9 D(21,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D10 D(21,2,3,22) 179.5042 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -2.7098 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 177.5062 calculate D2E/DX2 analytically ! ! D13 D(22,3,4,5) 177.7877 calculate D2E/DX2 analytically ! ! D14 D(22,3,4,9) -1.9963 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -179.8589 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,17) 0.1895 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -0.0807 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,17) 179.9677 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 179.842 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -0.1556 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0525 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -179.9451 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.037 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,16) -179.9771 calculate D2E/DX2 analytically ! ! D25 D(17,5,6,7) 179.9879 calculate D2E/DX2 analytically ! ! D26 D(17,5,6,16) -0.0262 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0338 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,15) -179.9819 calculate D2E/DX2 analytically ! ! D29 D(16,6,7,8) -179.9519 calculate D2E/DX2 analytically ! ! D30 D(16,6,7,15) 0.0324 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -0.0624 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,14) 179.9798 calculate D2E/DX2 analytically ! ! D33 D(15,7,8,9) 179.9532 calculate D2E/DX2 analytically ! ! D34 D(15,7,8,14) -0.0046 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.0191 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) -179.9833 calculate D2E/DX2 analytically ! ! D37 D(14,8,9,4) 179.9773 calculate D2E/DX2 analytically ! ! D38 D(14,8,9,10) -0.025 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,11) -179.5439 calculate D2E/DX2 analytically ! ! D40 D(4,9,10,12) -59.9707 calculate D2E/DX2 analytically ! ! D41 D(4,9,10,13) 60.9626 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 0.4585 calculate D2E/DX2 analytically ! ! D43 D(8,9,10,12) 120.0317 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,13) -119.035 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001342 0.005620 0.000752 2 6 0 0.009787 0.077589 1.513246 3 7 0 1.245595 -0.040206 2.087238 4 6 0 1.622568 -0.018133 3.448559 5 6 0 0.703223 0.197038 4.480515 6 6 0 1.130524 0.211509 5.804219 7 6 0 2.469692 0.013948 6.113863 8 6 0 3.380690 -0.198269 5.083170 9 6 0 2.987711 -0.219675 3.746957 10 6 0 4.009145 -0.453538 2.661740 11 1 0 4.998288 -0.593986 3.095879 12 1 0 3.782723 -1.346176 2.069797 13 1 0 4.075180 0.392257 1.969405 14 1 0 4.427992 -0.352929 5.317458 15 1 0 2.805833 0.024296 7.143519 16 1 0 0.405420 0.379162 6.591794 17 1 0 -0.335342 0.349844 4.237048 18 1 0 -0.653154 -0.812077 -0.305200 19 1 0 -0.422417 0.932608 -0.389249 20 1 0 0.986933 -0.145260 -0.438327 21 8 0 -1.029742 0.231275 2.146906 22 1 0 2.003136 -0.169472 1.435551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514229 0.000000 3 N 2.429751 1.367685 0.000000 4 C 3.810028 2.521044 1.412725 0.000000 5 C 4.538453 3.049559 2.465406 1.398723 0.000000 6 C 5.915883 4.436940 3.727271 2.417431 1.391038 7 C 6.592643 5.217361 4.208925 2.796871 2.412832 8 C 6.106761 4.917666 3.682285 2.407362 2.772776 9 C 4.796166 3.734416 2.412850 1.411834 2.435291 10 C 4.832615 4.194758 2.852736 2.550375 3.828878 11 H 5.908368 5.276446 3.925142 3.442598 4.581541 12 H 4.517426 4.070859 2.853573 2.886339 4.204330 13 H 4.541062 4.102989 2.864867 2.893376 4.208786 14 H 6.927565 5.846188 4.545302 3.387518 3.857051 15 H 7.673633 6.286548 5.291926 3.880032 3.397411 16 H 6.613973 5.102854 4.601389 3.393997 2.139942 17 H 4.263573 2.759046 2.696884 2.142553 1.077611 18 H 1.091147 2.130198 3.150364 4.460938 5.075544 19 H 1.091320 2.130104 3.140322 4.451364 5.052002 20 H 1.089470 2.193881 2.540949 3.940568 4.938893 21 O 2.391659 1.227096 2.292252 2.965005 2.906901 22 H 2.469106 2.010103 1.007608 2.054248 3.331052 6 7 8 9 10 6 C 0.000000 7 C 1.388626 0.000000 8 C 2.398140 1.391862 0.000000 9 C 2.804887 2.434166 1.392967 0.000000 10 C 4.313226 3.808623 2.514646 1.508547 0.000000 11 H 4.789940 3.983918 2.592787 2.146260 1.089315 12 H 4.838021 4.464130 3.249575 2.171155 1.094745 13 H 4.838333 4.460632 3.244468 2.171806 1.095015 14 H 3.380654 2.145646 1.084276 2.135098 2.690427 15 H 2.153006 1.083185 2.150589 3.410167 4.665044 16 H 1.083585 2.150121 3.385499 3.888435 5.396809 17 H 2.150331 3.391678 3.850356 3.406938 4.690585 18 H 6.446258 7.186018 6.758934 5.479673 5.537898 19 H 6.425780 7.176259 6.759428 5.483149 5.555958 20 H 6.254381 6.719755 6.018290 4.639532 4.340416 21 O 4.247714 5.294338 5.315831 4.347809 5.111203 22 H 4.471225 4.705094 3.899180 2.512868 2.368186 11 12 13 14 15 11 H 0.000000 12 H 1.759612 0.000000 13 H 1.758905 1.765718 0.000000 14 H 2.306244 3.456909 3.448078 0.000000 15 H 4.644623 5.345575 5.340234 2.471477 0.000000 16 H 5.853450 5.901815 5.902016 4.282637 2.488436 17 H 5.535404 4.952971 4.959507 4.934626 4.291915 18 H 6.599523 5.059928 5.383437 7.592309 8.255152 19 H 6.622738 5.378007 5.107211 7.599052 8.245558 20 H 5.364974 3.943263 3.952641 6.709179 7.798817 21 O 6.157821 5.064989 5.110543 6.338814 6.302429 22 H 3.450774 2.225720 2.212218 4.580697 5.767388 16 17 18 19 20 16 H 0.000000 17 H 2.468687 0.000000 18 H 7.078712 4.699265 0.000000 19 H 7.051707 4.663670 1.761882 0.000000 20 H 7.073597 4.883920 1.775458 1.774958 0.000000 21 O 4.673177 2.205662 2.691325 2.700517 3.300331 22 H 5.425913 3.685994 3.240221 3.229208 2.131824 21 22 21 O 0.000000 22 H 3.140855 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] 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 -3.535063 0.542560 0.017570 2 6 0 -2.272168 -0.292515 -0.007592 3 7 0 -1.108164 0.424965 0.022074 4 6 0 0.233677 -0.016795 0.011951 5 6 0 0.579796 -1.371982 0.021761 6 6 0 1.918298 -1.750583 0.014006 7 6 0 2.921375 -0.790459 -0.002721 8 6 0 2.571615 0.556716 -0.010933 9 6 0 1.241839 0.971450 -0.004137 10 6 0 0.908242 2.442617 -0.013855 11 1 0 1.820156 3.038111 -0.034040 12 1 0 0.315347 2.723729 -0.890164 13 1 0 0.343789 2.742600 0.875224 14 1 0 3.349523 1.311932 -0.023662 15 1 0 3.964644 -1.081729 -0.009093 16 1 0 2.169393 -2.804649 0.021412 17 1 0 -0.200883 -2.114694 0.034545 18 1 0 -4.128159 0.303487 -0.866558 19 1 0 -4.120357 0.261748 0.894812 20 1 0 -3.352418 1.616314 0.042817 21 8 0 -2.322542 -1.517823 -0.050588 22 1 0 -1.229211 1.424924 0.048599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653618 0.7652841 0.5623705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8203294677 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. 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.03D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 8.20D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385158/Gau-234989.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= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1497 98. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1464 983. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -479.740044288 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 362 NBasis= 363 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 362 NOA= 40 NOB= 40 NVA= 322 NVB= 322 **** Warning!!: The largest alpha MO coefficient is 0.23540068D+03 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. Keep R1 ints in memory in canonical form, NReq=2211159695. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.87D-14 1.45D-09 XBig12= 1.83D+02 9.66D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.87D-14 1.45D-09 XBig12= 3.47D+01 1.21D+00. 66 vectors produced by pass 2 Test12= 1.87D-14 1.45D-09 XBig12= 3.02D-01 7.64D-02. 66 vectors produced by pass 3 Test12= 1.87D-14 1.45D-09 XBig12= 1.03D-03 3.38D-03. 66 vectors produced by pass 4 Test12= 1.87D-14 1.45D-09 XBig12= 2.17D-06 1.76D-04. 60 vectors produced by pass 5 Test12= 1.87D-14 1.45D-09 XBig12= 3.60D-09 6.19D-06. 23 vectors produced by pass 6 Test12= 1.87D-14 1.45D-09 XBig12= 5.18D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 1.87D-14 1.45D-09 XBig12= 7.13D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 416 with 69 vectors. Isotropic polarizability for W= 0.000000 164.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10494 -14.36330 -10.29068 -10.22746 -10.19185 Alpha occ. eigenvalues -- -10.17749 -10.17702 -10.17655 -10.17464 -10.17404 Alpha occ. eigenvalues -- -10.17366 -1.05524 -0.95585 -0.86218 -0.78485 Alpha occ. eigenvalues -- -0.76980 -0.73099 -0.69664 -0.64520 -0.60446 Alpha occ. eigenvalues -- -0.57806 -0.54386 -0.49626 -0.48932 -0.46570 Alpha occ. eigenvalues -- -0.46232 -0.44006 -0.43413 -0.42566 -0.41789 Alpha occ. eigenvalues -- -0.40764 -0.39938 -0.39474 -0.36437 -0.36202 Alpha occ. eigenvalues -- -0.35301 -0.32106 -0.27317 -0.25873 -0.23364 Alpha virt. eigenvalues -- -0.03231 -0.01856 -0.00180 0.01289 0.01953 Alpha virt. eigenvalues -- 0.02436 0.03453 0.04223 0.04268 0.04781 Alpha virt. eigenvalues -- 0.05445 0.06007 0.06230 0.06723 0.07305 Alpha virt. eigenvalues -- 0.08472 0.09192 0.09503 0.09649 0.10739 Alpha virt. eigenvalues -- 0.11304 0.12224 0.12635 0.13542 0.14127 Alpha virt. eigenvalues -- 0.14310 0.15173 0.15433 0.15723 0.16404 Alpha virt. eigenvalues -- 0.16994 0.17688 0.18038 0.18795 0.19461 Alpha virt. eigenvalues -- 0.19773 0.19792 0.20561 0.20911 0.21231 Alpha virt. eigenvalues -- 0.22155 0.22434 0.23108 0.23430 0.23840 Alpha virt. eigenvalues -- 0.24709 0.25018 0.25101 0.25798 0.26339 Alpha virt. eigenvalues -- 0.26848 0.28423 0.28607 0.28687 0.29219 Alpha virt. eigenvalues -- 0.29990 0.30584 0.32400 0.32597 0.33823 Alpha virt. eigenvalues -- 0.34536 0.35999 0.37141 0.38018 0.40710 Alpha virt. eigenvalues -- 0.41403 0.43735 0.44106 0.45580 0.46747 Alpha virt. eigenvalues -- 0.46939 0.49088 0.49351 0.51086 0.51831 Alpha virt. eigenvalues -- 0.52309 0.52843 0.53327 0.53583 0.53812 Alpha virt. eigenvalues -- 0.54358 0.55068 0.56538 0.58023 0.59018 Alpha virt. eigenvalues -- 0.59204 0.60555 0.61661 0.62340 0.62717 Alpha virt. eigenvalues -- 0.63062 0.64253 0.64320 0.65601 0.66072 Alpha virt. eigenvalues -- 0.67395 0.68690 0.70228 0.70369 0.70551 Alpha virt. eigenvalues -- 0.71207 0.71936 0.72396 0.74906 0.75418 Alpha virt. eigenvalues -- 0.76398 0.77621 0.78765 0.79527 0.80165 Alpha virt. eigenvalues -- 0.80739 0.82086 0.82670 0.83260 0.84694 Alpha virt. eigenvalues -- 0.85808 0.86029 0.86698 0.88812 0.89744 Alpha virt. eigenvalues -- 0.91212 0.94053 0.95700 0.97291 0.99079 Alpha virt. eigenvalues -- 1.01356 1.03575 1.04336 1.06984 1.07494 Alpha virt. eigenvalues -- 1.08569 1.10643 1.11571 1.13766 1.15154 Alpha virt. eigenvalues -- 1.16291 1.16703 1.17415 1.17937 1.19981 Alpha virt. eigenvalues -- 1.22148 1.23260 1.24873 1.26883 1.27575 Alpha virt. eigenvalues -- 1.29051 1.29377 1.30829 1.31474 1.32168 Alpha virt. eigenvalues -- 1.34310 1.35646 1.37042 1.38287 1.39282 Alpha virt. eigenvalues -- 1.42962 1.44427 1.45047 1.46589 1.47151 Alpha virt. eigenvalues -- 1.51947 1.53617 1.55072 1.56587 1.59751 Alpha virt. eigenvalues -- 1.60249 1.63463 1.63640 1.65861 1.69587 Alpha virt. eigenvalues -- 1.70738 1.73383 1.74969 1.75437 1.77204 Alpha virt. eigenvalues -- 1.79855 1.81754 1.84191 1.85893 1.86784 Alpha virt. eigenvalues -- 1.91836 1.93052 1.97332 1.98013 1.99971 Alpha virt. eigenvalues -- 2.02746 2.07537 2.11282 2.15751 2.18959 Alpha virt. eigenvalues -- 2.19406 2.20546 2.24791 2.26323 2.28949 Alpha virt. eigenvalues -- 2.30610 2.30858 2.33597 2.35185 2.35930 Alpha virt. eigenvalues -- 2.36668 2.38432 2.41950 2.47706 2.52015 Alpha virt. eigenvalues -- 2.57440 2.63436 2.64071 2.64871 2.65224 Alpha virt. eigenvalues -- 2.65925 2.66738 2.69707 2.70573 2.74895 Alpha virt. eigenvalues -- 2.76284 2.78362 2.79975 2.81510 2.81975 Alpha virt. eigenvalues -- 2.84327 2.84591 2.87847 2.90173 2.90722 Alpha virt. eigenvalues -- 2.91471 2.95753 3.00822 3.06873 3.10389 Alpha virt. eigenvalues -- 3.11534 3.13367 3.14345 3.16339 3.18061 Alpha virt. eigenvalues -- 3.19377 3.22388 3.23719 3.25349 3.27121 Alpha virt. eigenvalues -- 3.28247 3.28531 3.29100 3.31041 3.33821 Alpha virt. eigenvalues -- 3.34867 3.35862 3.37265 3.40877 3.44129 Alpha virt. eigenvalues -- 3.46599 3.46851 3.46967 3.49395 3.49633 Alpha virt. eigenvalues -- 3.51032 3.51559 3.52779 3.53997 3.58796 Alpha virt. eigenvalues -- 3.59677 3.60586 3.62164 3.63820 3.63928 Alpha virt. eigenvalues -- 3.65760 3.68103 3.72678 3.73200 3.74651 Alpha virt. eigenvalues -- 3.77891 3.80122 3.80258 3.83330 3.88015 Alpha virt. eigenvalues -- 3.90033 3.91426 3.93868 3.95553 3.97002 Alpha virt. eigenvalues -- 3.99013 4.06324 4.07247 4.19664 4.20550 Alpha virt. eigenvalues -- 4.21058 4.21856 4.28616 4.36810 4.37016 Alpha virt. eigenvalues -- 4.41818 4.59459 4.63856 4.79559 4.86357 Alpha virt. eigenvalues -- 4.97983 5.05479 5.08127 5.08647 5.13078 Alpha virt. eigenvalues -- 5.30397 5.33786 5.44097 5.57510 5.74716 Alpha virt. eigenvalues -- 6.11612 6.82367 6.91287 7.05649 7.24127 Alpha virt. eigenvalues -- 7.29331 23.68347 23.92995 23.97084 24.02004 Alpha virt. eigenvalues -- 24.08508 24.09993 24.13591 24.18526 24.24690 Alpha virt. eigenvalues -- 35.71139 50.04557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.628526 -0.105076 -0.074108 -0.098688 -0.013276 0.004717 2 C -0.105076 4.838149 0.450214 0.049323 -0.074063 -0.004643 3 N -0.074108 0.450214 6.647326 -0.018730 0.025754 0.085090 4 C -0.098688 0.049323 -0.018730 10.018854 0.680221 -0.597184 5 C -0.013276 -0.074063 0.025754 0.680221 6.035744 0.175919 6 C 0.004717 -0.004643 0.085090 -0.597184 0.175919 6.866641 7 C 0.003463 0.003395 -0.015212 -0.490334 -0.132353 0.345692 8 C 0.015911 0.032552 0.025046 0.429536 -0.038340 0.143738 9 C 0.037932 -0.158746 -0.221315 -2.815852 -1.015863 -1.320207 10 C -0.010786 -0.011676 0.051346 -0.714858 -0.131562 0.018131 11 H 0.000714 0.000041 -0.000059 0.050664 -0.001767 -0.000922 12 H -0.002649 0.001315 0.004038 -0.077492 -0.002008 0.001217 13 H 0.000637 0.001580 0.000030 -0.029680 0.001791 -0.000331 14 H 0.000021 -0.000119 -0.000376 0.007747 0.006408 0.021018 15 H -0.000023 -0.000094 0.000523 -0.000983 0.004446 -0.042610 16 H 0.000214 0.002139 -0.000190 0.009213 -0.058671 0.433160 17 H -0.001782 -0.003914 -0.008157 -0.077206 0.420772 -0.031248 18 H 0.411831 -0.033303 0.001593 -0.007407 0.003181 0.000261 19 H 0.395788 -0.017863 0.001003 -0.008933 0.003423 0.000425 20 H 0.415354 -0.065471 -0.006122 0.033118 0.003183 0.000753 21 O -0.009942 0.422881 0.012357 -0.425915 0.229687 0.107501 22 H 0.030528 -0.038628 0.375881 -0.051864 0.016098 -0.001603 7 8 9 10 11 12 1 C 0.003463 0.015911 0.037932 -0.010786 0.000714 -0.002649 2 C 0.003395 0.032552 -0.158746 -0.011676 0.000041 0.001315 3 N -0.015212 0.025046 -0.221315 0.051346 -0.000059 0.004038 4 C -0.490334 0.429536 -2.815852 -0.714858 0.050664 -0.077492 5 C -0.132353 -0.038340 -1.015863 -0.131562 -0.001767 -0.002008 6 C 0.345692 0.143738 -1.320207 0.018131 -0.000922 0.001217 7 C 5.432256 0.254253 0.476422 -0.070756 0.014401 0.000311 8 C 0.254253 5.745918 -0.679506 -0.125271 -0.005265 0.001041 9 C 0.476422 -0.679506 11.013133 0.537000 -0.084743 0.011698 10 C -0.070756 -0.125271 0.537000 5.812346 0.394280 0.426665 11 H 0.014401 -0.005265 -0.084743 0.394280 0.528621 -0.019725 12 H 0.000311 0.001041 0.011698 0.426665 -0.019725 0.547093 13 H -0.001598 0.005958 -0.018033 0.400779 -0.020176 -0.042764 14 H -0.040403 0.402805 -0.063433 0.000012 0.005034 0.000242 15 H 0.432915 -0.048519 -0.003399 0.001737 -0.000082 0.000013 16 H -0.058359 0.018432 -0.004338 -0.000410 -0.000001 -0.000002 17 H 0.014263 0.006696 0.027868 -0.000016 0.000022 -0.000010 18 H 0.000061 -0.000084 -0.001785 -0.001032 0.000000 -0.000025 19 H 0.000102 -0.000155 -0.000083 -0.000712 0.000000 0.000013 20 H -0.000415 -0.000906 -0.020073 0.001025 -0.000012 0.000064 21 O 0.005148 0.010095 -0.068493 -0.004835 0.000016 -0.000106 22 H 0.002436 0.005431 -0.001237 -0.016918 -0.000108 -0.000855 13 14 15 16 17 18 1 C 0.000637 0.000021 -0.000023 0.000214 -0.001782 0.411831 2 C 0.001580 -0.000119 -0.000094 0.002139 -0.003914 -0.033303 3 N 0.000030 -0.000376 0.000523 -0.000190 -0.008157 0.001593 4 C -0.029680 0.007747 -0.000983 0.009213 -0.077206 -0.007407 5 C 0.001791 0.006408 0.004446 -0.058671 0.420772 0.003181 6 C -0.000331 0.021018 -0.042610 0.433160 -0.031248 0.000261 7 C -0.001598 -0.040403 0.432915 -0.058359 0.014263 0.000061 8 C 0.005958 0.402805 -0.048519 0.018432 0.006696 -0.000084 9 C -0.018033 -0.063433 -0.003399 -0.004338 0.027868 -0.001785 10 C 0.400779 0.000012 0.001737 -0.000410 -0.000016 -0.001032 11 H -0.020176 0.005034 -0.000082 -0.000001 0.000022 0.000000 12 H -0.042764 0.000242 0.000013 -0.000002 -0.000010 -0.000025 13 H 0.549262 0.000270 0.000014 -0.000002 -0.000002 0.000014 14 H 0.000270 0.565105 -0.005392 -0.000417 0.000081 0.000000 15 H 0.000014 -0.005392 0.563302 -0.005084 -0.000354 -0.000000 16 H -0.000002 -0.000417 -0.005084 0.566229 -0.005083 0.000000 17 H -0.000002 0.000081 -0.000354 -0.005083 0.519975 0.000007 18 H 0.000014 0.000000 -0.000000 0.000000 0.000007 0.524474 19 H -0.000025 0.000000 -0.000000 0.000000 -0.000009 -0.026726 20 H 0.000043 0.000000 0.000000 -0.000000 0.000034 -0.024412 21 O -0.000064 -0.000009 0.000010 -0.000058 -0.009356 -0.000228 22 H 0.001279 -0.000083 0.000001 0.000025 -0.000212 -0.000494 19 20 21 22 1 C 0.395788 0.415354 -0.009942 0.030528 2 C -0.017863 -0.065471 0.422881 -0.038628 3 N 0.001003 -0.006122 0.012357 0.375881 4 C -0.008933 0.033118 -0.425915 -0.051864 5 C 0.003423 0.003183 0.229687 0.016098 6 C 0.000425 0.000753 0.107501 -0.001603 7 C 0.000102 -0.000415 0.005148 0.002436 8 C -0.000155 -0.000906 0.010095 0.005431 9 C -0.000083 -0.020073 -0.068493 -0.001237 10 C -0.000712 0.001025 -0.004835 -0.016918 11 H 0.000000 -0.000012 0.000016 -0.000108 12 H 0.000013 0.000064 -0.000106 -0.000855 13 H -0.000025 0.000043 -0.000064 0.001279 14 H 0.000000 0.000000 -0.000009 -0.000083 15 H -0.000000 0.000000 0.000010 0.000001 16 H 0.000000 -0.000000 -0.000058 0.000025 17 H -0.000009 0.000034 -0.009356 -0.000212 18 H -0.026726 -0.024412 -0.000228 -0.000494 19 H 0.524847 -0.024302 -0.000331 -0.000644 20 H -0.024302 0.536142 0.006119 0.007092 21 O -0.000331 0.006119 8.296258 0.007043 22 H -0.000644 0.007092 0.007043 0.416507 Mulliken charges: 1 1 C -0.629307 2 C 0.712005 3 N -0.335932 4 C 0.136451 5 C -0.138724 6 C -0.205515 7 C -0.175686 8 C -0.199366 9 C 0.373052 10 C -0.554489 11 H 0.139068 12 H 0.151926 13 H 0.151019 14 H 0.101487 15 H 0.103581 16 H 0.103204 17 H 0.147633 18 H 0.154075 19 H 0.154185 20 H 0.138785 21 O -0.577777 22 H 0.250326 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182262 2 C 0.712005 3 N -0.085606 4 C 0.136451 5 C 0.008909 6 C -0.102311 7 C -0.072106 8 C -0.097879 9 C 0.373052 10 C -0.112476 21 O -0.577777 APT charges: 1 1 C -0.096644 2 C 1.591630 3 N -1.178797 4 C 0.546238 5 C -0.179423 6 C -0.007370 7 C -0.132574 8 C -0.009492 9 C -0.033430 10 C 0.071802 11 H 0.001064 12 H -0.020356 13 H -0.021284 14 H 0.036291 15 H 0.041413 16 H 0.039587 17 H 0.135297 18 H 0.018175 19 H 0.017774 20 H -0.001708 21 O -1.078373 22 H 0.260178 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062402 2 C 1.591630 3 N -0.918618 4 C 0.546238 5 C -0.044126 6 C 0.032217 7 C -0.091161 8 C 0.026798 9 C -0.033430 10 C 0.031227 21 O -1.078373 Electronic spatial extent (au): = 1983.9815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4789 Y= 5.5808 Z= 0.1674 Tot= 5.6038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7389 YY= -63.6071 ZZ= -69.1713 XY= -9.8555 XZ= -0.4506 YZ= -0.2301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7669 YY= 0.8987 ZZ= -4.6655 XY= -9.8555 XZ= -0.4506 YZ= -0.2301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7029 YYY= 14.7196 ZZZ= -0.1160 XYY= 15.8288 XXY= 27.1797 XXZ= 0.6425 XZZ= -14.2180 YZZ= 3.0777 YYZ= 0.6576 XYZ= 0.3790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1717.5861 YYYY= -728.9184 ZZZZ= -91.5868 XXXY= -59.6448 XXXZ= -3.1527 YYYX= -28.2391 YYYZ= -0.5729 ZZZX= 0.1339 ZZZY= 0.2359 XXYY= -447.0076 XXZZ= -336.9108 YYZZ= -148.2312 XXYZ= -1.7537 YYXZ= -1.3025 ZZXY= 6.0194 N-N= 5.808203294677D+02 E-N=-2.278257480971D+03 KE= 4.776871408226D+02 Exact polarizability: 215.611 -0.433 178.612 -0.069 0.120 99.256 Approx polarizability: 229.347 2.798 207.466 -0.128 0.223 114.288 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 --- 0.0006 0.0007 0.0007 9.6410 12.8592 15.0604 Low frequencies --- 19.3904 58.3819 99.4647 Diagonal vibrational polarizability: 33.6890483 9.2134786 1281.3831951 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 -- 17.9794 58.2880 99.4387 Red. masses -- 4.9892 1.3763 1.9635 Frc consts -- 0.0010 0.0028 0.0114 IR Inten -- 14.9772 1.9586 0.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.17 -0.00 -0.00 0.11 0.00 -0.00 0.15 2 6 -0.00 -0.00 0.05 -0.00 0.00 -0.03 -0.00 -0.00 0.02 3 7 0.00 0.00 -0.18 -0.00 0.00 -0.08 0.00 0.00 -0.10 4 6 -0.00 0.00 -0.10 -0.00 0.00 -0.04 0.00 -0.00 -0.09 5 6 -0.00 -0.00 -0.18 -0.00 0.00 -0.04 -0.00 -0.00 -0.11 6 6 0.00 0.00 -0.12 -0.00 -0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.02 0.00 -0.00 0.06 0.00 0.00 0.13 8 6 0.00 0.00 0.10 0.00 -0.00 0.05 0.00 0.00 0.09 9 6 0.00 0.00 0.04 0.00 0.00 -0.00 0.00 0.00 -0.03 10 6 0.01 0.00 0.13 0.00 0.00 -0.02 0.00 -0.00 -0.08 11 1 0.01 0.00 0.31 0.00 -0.00 0.01 0.00 -0.00 -0.06 12 1 0.13 0.09 0.08 0.03 -0.00 -0.04 0.03 -0.03 -0.11 13 1 -0.11 -0.08 0.08 -0.03 0.00 -0.04 -0.03 0.03 -0.11 14 1 0.00 0.00 0.21 0.00 -0.00 0.09 0.00 0.00 0.16 15 1 0.00 0.00 0.07 0.00 -0.00 0.11 0.00 0.00 0.23 16 1 -0.00 0.00 -0.19 -0.00 -0.00 0.02 0.00 0.00 0.00 17 1 -0.00 -0.00 -0.29 -0.00 0.00 -0.08 -0.00 -0.00 -0.18 18 1 0.04 -0.15 -0.15 -0.33 -0.35 0.43 0.16 0.39 -0.06 19 1 -0.04 0.17 -0.14 0.33 0.32 0.44 -0.16 -0.38 -0.08 20 1 0.00 0.01 -0.36 -0.00 0.01 -0.34 0.00 -0.01 0.64 21 8 -0.01 -0.02 0.39 -0.00 0.00 -0.04 -0.00 0.00 -0.01 22 1 -0.00 0.01 -0.39 -0.00 0.00 -0.06 0.00 -0.00 -0.03 4 5 6 A A A Frequencies -- 164.8477 185.8162 195.3742 Red. masses -- 3.8557 2.9786 1.0774 Frc consts -- 0.0617 0.0606 0.0242 IR Inten -- 9.0240 1.5926 0.6818 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.23 -0.01 -0.01 -0.02 -0.07 0.00 0.00 0.00 2 6 -0.04 0.01 0.01 0.01 0.00 0.05 -0.00 0.00 0.00 3 7 0.04 -0.12 0.03 -0.00 0.01 0.20 0.00 -0.00 0.02 4 6 0.03 -0.12 0.01 -0.00 0.01 0.08 0.00 -0.00 0.03 5 6 0.11 -0.10 -0.02 -0.01 0.01 -0.12 0.00 -0.00 0.02 6 6 0.15 0.01 -0.02 -0.02 -0.00 -0.17 0.00 0.00 -0.02 7 6 0.08 0.09 0.01 -0.01 -0.01 0.06 0.00 0.00 -0.03 8 6 -0.01 0.06 0.02 0.00 -0.01 0.16 -0.00 0.00 0.01 9 6 -0.04 -0.05 0.01 0.00 0.01 0.08 -0.00 -0.00 0.03 10 6 -0.19 -0.08 -0.03 0.02 0.01 -0.20 -0.00 -0.00 -0.04 11 1 -0.25 0.01 -0.09 0.02 -0.01 -0.47 0.01 0.00 0.51 12 1 -0.26 -0.18 -0.01 -0.10 -0.22 -0.19 0.48 0.04 -0.36 13 1 -0.18 -0.11 -0.01 0.13 0.24 -0.20 -0.50 -0.05 -0.34 14 1 -0.07 0.12 0.03 0.01 -0.01 0.22 -0.00 0.00 0.02 15 1 0.10 0.16 0.02 -0.01 -0.02 0.09 0.00 0.00 -0.06 16 1 0.24 0.03 -0.04 -0.03 -0.01 -0.35 0.00 0.00 -0.05 17 1 0.16 -0.15 -0.04 -0.02 0.01 -0.22 0.00 -0.00 0.03 18 1 0.04 0.30 0.00 0.01 -0.18 -0.04 0.00 0.01 0.00 19 1 0.05 0.37 0.01 -0.02 0.10 -0.04 -0.00 -0.00 0.00 20 1 0.29 0.20 -0.05 -0.04 -0.02 -0.24 0.00 0.00 0.01 21 8 -0.19 0.02 -0.00 0.03 0.00 0.00 -0.00 0.00 -0.01 22 1 0.09 -0.11 0.04 -0.01 0.01 0.25 -0.00 -0.00 -0.00 7 8 9 A A A Frequencies -- 283.8955 294.8388 347.8357 Red. masses -- 4.8174 3.6942 3.8799 Frc consts -- 0.2288 0.1892 0.2766 IR Inten -- 4.4345 3.1337 1.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.00 -0.01 -0.00 -0.05 0.28 0.09 0.00 2 6 0.14 0.10 0.00 -0.00 0.00 0.08 0.08 -0.17 -0.00 3 7 0.08 0.11 -0.01 -0.00 -0.00 0.24 0.03 -0.10 0.01 4 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.14 0.02 0.06 -0.00 5 6 -0.08 -0.05 -0.01 0.00 -0.00 -0.19 -0.09 0.05 -0.00 6 6 -0.08 -0.05 0.00 0.00 0.00 0.09 -0.14 -0.01 0.00 7 6 -0.09 -0.04 0.00 0.00 0.00 0.18 -0.14 -0.01 0.00 8 6 -0.05 -0.02 -0.01 -0.00 -0.00 -0.14 -0.06 0.02 -0.00 9 6 -0.04 -0.04 -0.01 -0.00 -0.00 -0.21 -0.03 0.10 -0.00 10 6 -0.31 -0.11 0.01 0.01 0.00 0.06 0.02 0.13 -0.00 11 1 -0.45 0.10 0.03 0.02 -0.00 0.37 0.05 0.09 0.00 12 1 -0.36 -0.23 0.00 0.13 0.24 0.06 0.03 0.16 0.00 13 1 -0.38 -0.25 0.01 -0.11 -0.23 0.07 0.03 0.15 -0.00 14 1 -0.03 -0.04 -0.00 -0.00 -0.00 -0.15 0.00 -0.05 0.00 15 1 -0.09 -0.06 0.01 0.01 0.01 0.46 -0.15 -0.04 0.01 16 1 -0.08 -0.05 0.01 0.00 0.00 0.26 -0.16 -0.01 0.00 17 1 -0.09 -0.03 -0.01 0.00 -0.00 -0.22 -0.16 0.13 -0.00 18 1 0.12 0.01 0.00 0.05 -0.13 -0.06 0.20 0.28 0.01 19 1 0.12 0.00 0.00 -0.07 0.11 -0.05 0.20 0.28 0.01 20 1 0.08 0.03 0.00 -0.02 0.00 -0.18 0.58 0.04 -0.00 21 8 0.30 0.09 0.01 0.00 0.00 -0.02 -0.01 -0.17 -0.01 22 1 0.12 0.12 -0.00 0.00 -0.00 0.23 -0.08 -0.12 0.00 10 11 12 A A A Frequencies -- 430.2221 452.9201 530.7959 Red. masses -- 3.3316 2.9218 4.3428 Frc consts -- 0.3633 0.3531 0.7209 IR Inten -- 1.8240 7.9611 17.0960 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.00 -0.00 0.00 0.01 -0.11 -0.00 2 6 -0.01 0.02 -0.00 0.00 -0.00 -0.02 0.10 0.10 0.01 3 7 -0.04 -0.00 -0.00 -0.00 0.00 -0.04 0.15 -0.04 -0.00 4 6 -0.11 -0.13 0.00 0.00 0.00 0.14 0.12 -0.08 -0.01 5 6 0.00 -0.13 0.00 -0.00 -0.00 -0.20 0.06 -0.14 -0.00 6 6 0.06 0.01 -0.00 0.00 0.00 0.13 0.04 -0.20 0.01 7 6 -0.04 0.11 -0.00 0.00 0.00 0.03 -0.13 -0.03 -0.01 8 6 -0.18 0.04 0.00 -0.00 -0.00 -0.18 -0.13 0.00 0.01 9 6 -0.18 -0.07 0.00 0.00 0.00 0.25 -0.07 0.13 0.00 10 6 0.17 0.00 -0.00 0.00 0.00 -0.01 -0.04 0.25 -0.00 11 1 0.38 -0.33 -0.01 0.00 -0.00 -0.12 0.02 0.15 -0.00 12 1 0.27 0.22 -0.00 0.04 -0.22 -0.11 -0.00 0.30 -0.01 13 1 0.28 0.22 -0.00 -0.04 0.22 -0.11 -0.01 0.31 -0.00 14 1 -0.27 0.12 0.00 -0.01 -0.00 -0.58 -0.03 -0.09 0.01 15 1 -0.00 0.23 -0.01 -0.00 -0.00 -0.03 -0.09 0.11 -0.02 16 1 0.18 0.04 -0.00 0.00 0.00 0.20 0.14 -0.18 0.02 17 1 0.10 -0.22 0.00 -0.01 -0.00 -0.56 -0.03 -0.05 0.00 18 1 -0.01 0.15 0.00 -0.02 0.02 0.01 0.10 -0.34 -0.00 19 1 -0.00 0.13 0.01 0.03 -0.03 0.01 0.09 -0.33 -0.02 20 1 0.13 0.05 0.01 0.00 -0.00 0.03 -0.33 -0.05 -0.01 21 8 0.17 0.02 0.00 -0.00 -0.00 0.00 -0.12 0.12 0.00 22 1 0.06 0.01 -0.02 -0.00 0.00 -0.01 0.23 -0.03 0.02 13 14 15 A A A Frequencies -- 543.5993 566.3752 571.1084 Red. masses -- 2.2699 4.6651 1.7190 Frc consts -- 0.3952 0.8817 0.3304 IR Inten -- 30.9676 11.5348 61.7363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.15 0.15 0.01 -0.00 0.00 -0.00 2 6 -0.01 -0.01 0.13 -0.13 -0.05 -0.01 -0.00 -0.00 0.08 3 7 -0.01 -0.00 -0.03 -0.12 -0.02 0.01 -0.00 0.00 -0.15 4 6 -0.00 0.00 -0.18 -0.01 0.06 0.00 0.00 0.00 0.10 5 6 0.00 0.00 -0.06 0.17 0.05 -0.00 0.00 -0.00 0.05 6 6 0.00 0.00 0.14 0.13 -0.18 -0.00 0.00 -0.01 -0.08 7 6 0.00 -0.00 -0.16 0.10 -0.17 0.00 0.00 -0.00 0.09 8 6 0.00 -0.00 0.09 -0.04 -0.15 0.00 -0.00 -0.00 -0.06 9 6 0.00 0.00 0.08 -0.02 0.11 0.00 -0.00 0.00 -0.04 10 6 0.00 -0.00 -0.01 -0.09 0.21 -0.00 0.00 0.01 0.00 11 1 -0.00 0.00 -0.06 -0.13 0.28 -0.01 0.00 0.01 0.09 12 1 0.02 -0.13 -0.06 -0.12 0.16 0.00 0.00 0.06 0.03 13 1 -0.02 0.12 -0.06 -0.11 0.16 -0.00 -0.00 -0.05 0.03 14 1 0.00 -0.00 0.19 0.02 -0.21 -0.00 -0.00 -0.01 -0.14 15 1 0.00 -0.01 -0.30 0.14 -0.03 0.00 0.00 0.00 0.16 16 1 -0.00 0.00 0.39 -0.01 -0.21 -0.00 0.00 -0.01 -0.23 17 1 0.00 0.00 0.06 0.15 0.07 -0.00 0.00 -0.00 -0.02 18 1 0.17 -0.12 -0.09 -0.23 0.35 0.01 0.11 -0.08 -0.06 19 1 -0.18 0.16 -0.08 -0.20 0.32 0.03 -0.12 0.10 -0.05 20 1 0.01 0.01 -0.17 0.14 0.10 0.02 0.00 0.00 -0.11 21 8 0.01 -0.00 -0.03 0.17 -0.06 0.00 0.00 -0.00 -0.01 22 1 -0.00 -0.02 0.64 -0.12 -0.02 -0.09 -0.01 -0.02 0.87 16 17 18 A A A Frequencies -- 637.8647 664.7188 736.1154 Red. masses -- 1.9703 5.4579 2.4975 Frc consts -- 0.4723 1.4209 0.7974 IR Inten -- 13.1503 1.4261 14.5180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 0.25 -0.13 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.01 0.25 0.08 0.02 0.00 -0.00 -0.00 0.01 3 7 0.00 0.00 -0.05 -0.06 0.15 0.00 -0.00 0.00 -0.02 4 6 0.00 -0.00 0.02 -0.14 0.13 -0.00 0.00 0.00 0.20 5 6 -0.00 -0.00 0.03 0.13 0.20 -0.00 -0.00 -0.00 -0.08 6 6 -0.00 -0.00 -0.02 0.11 -0.00 0.00 0.00 0.00 0.16 7 6 0.00 0.00 0.03 0.16 -0.09 -0.00 -0.00 -0.00 -0.09 8 6 -0.00 -0.00 -0.02 -0.21 -0.20 0.01 0.00 0.00 0.13 9 6 0.00 0.00 0.01 -0.17 -0.05 0.00 -0.00 -0.00 -0.19 10 6 -0.00 0.00 0.00 -0.02 -0.06 0.00 -0.00 0.00 -0.04 11 1 -0.00 0.00 -0.03 0.05 -0.17 0.00 -0.00 0.01 0.12 12 1 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.05 0.26 0.09 13 1 0.01 -0.01 0.01 0.01 0.00 0.00 0.05 -0.26 0.09 14 1 -0.00 -0.00 -0.07 -0.32 -0.09 0.01 0.00 0.00 0.10 15 1 -0.00 0.00 0.00 0.22 0.12 -0.00 -0.00 -0.01 -0.53 16 1 -0.00 -0.00 -0.13 -0.14 -0.07 0.01 0.00 -0.00 -0.21 17 1 0.00 -0.00 -0.06 0.20 0.13 0.00 -0.01 -0.01 -0.60 18 1 0.31 -0.20 -0.14 0.28 -0.23 -0.00 0.00 0.00 -0.00 19 1 -0.32 0.22 -0.12 0.27 -0.22 -0.02 -0.00 0.00 -0.00 20 1 0.00 0.00 -0.19 0.11 -0.11 -0.01 0.00 -0.00 0.00 21 8 0.00 0.00 -0.11 -0.13 0.04 -0.00 -0.00 -0.00 -0.00 22 1 0.00 0.02 -0.73 -0.13 0.14 0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 767.8931 792.8118 852.5498 Red. masses -- 1.4410 4.6425 4.5910 Frc consts -- 0.5006 1.7193 1.9661 IR Inten -- 99.8141 0.2370 2.5265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.13 -0.07 -0.00 0.08 -0.07 -0.00 2 6 -0.00 -0.00 0.01 -0.03 0.01 0.00 -0.05 -0.04 -0.00 3 7 -0.00 0.00 -0.03 -0.12 0.11 0.00 -0.15 0.28 0.01 4 6 -0.00 -0.00 0.14 -0.16 -0.11 -0.01 0.00 0.06 -0.01 5 6 -0.00 -0.01 -0.07 -0.16 -0.22 0.01 0.06 -0.12 -0.00 6 6 0.00 -0.00 -0.03 -0.01 0.10 -0.00 0.10 -0.26 0.00 7 6 0.00 -0.00 -0.11 0.21 -0.06 0.00 -0.18 0.08 0.00 8 6 0.00 0.00 -0.02 0.19 -0.01 -0.00 0.06 0.13 -0.00 9 6 0.00 -0.00 -0.03 0.02 -0.05 0.00 0.08 0.05 0.00 10 6 -0.00 0.00 -0.00 -0.07 0.25 -0.00 0.05 -0.08 0.00 11 1 -0.00 0.00 -0.02 -0.06 0.25 -0.00 -0.06 0.09 -0.00 12 1 -0.00 0.01 0.00 -0.05 0.28 -0.00 -0.02 -0.21 0.01 13 1 0.00 -0.00 0.00 -0.05 0.29 -0.00 -0.02 -0.20 -0.01 14 1 0.01 0.00 0.48 0.14 0.04 -0.02 0.18 0.01 -0.01 15 1 0.01 0.00 0.61 0.15 -0.30 -0.02 -0.13 0.24 -0.01 16 1 0.01 0.01 0.57 0.05 0.11 -0.02 0.38 -0.20 -0.00 17 1 0.00 -0.01 0.16 0.04 -0.44 0.01 -0.00 -0.06 0.02 18 1 0.01 -0.00 -0.00 0.12 -0.04 -0.00 0.02 0.12 -0.01 19 1 -0.01 0.01 -0.00 0.12 -0.04 -0.00 0.02 0.12 0.02 20 1 0.00 -0.00 -0.00 0.20 -0.09 -0.00 0.34 -0.11 -0.00 21 8 -0.00 -0.00 -0.01 -0.03 0.01 0.00 -0.05 -0.06 -0.00 22 1 -0.00 0.00 -0.05 -0.07 0.12 0.01 -0.25 0.27 0.00 22 23 24 A A A Frequencies -- 882.1967 959.2031 965.7827 Red. masses -- 1.3282 1.3718 5.3701 Frc consts -- 0.6091 0.7436 2.9511 IR Inten -- 2.2444 5.3851 7.6580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.20 0.09 0.00 2 6 0.00 -0.00 0.01 0.01 -0.01 0.00 0.19 -0.13 -0.01 3 7 0.00 0.00 -0.01 0.01 0.01 -0.01 0.22 0.30 0.01 4 6 0.00 0.00 0.05 0.00 0.00 0.04 0.09 0.02 -0.01 5 6 -0.00 -0.00 -0.10 -0.00 -0.00 -0.10 -0.07 -0.08 0.02 6 6 -0.00 0.00 -0.06 -0.00 0.00 0.05 -0.01 0.05 -0.00 7 6 0.00 0.00 0.05 0.00 0.00 0.09 0.09 0.00 -0.01 8 6 0.00 0.00 0.10 -0.00 -0.00 -0.11 -0.08 -0.07 0.02 9 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.05 -0.04 0.00 10 6 -0.00 0.00 -0.02 -0.00 0.00 0.02 -0.08 0.01 -0.00 11 1 0.00 0.00 0.06 0.00 -0.01 -0.07 0.11 -0.28 0.01 12 1 -0.03 0.11 0.04 0.04 -0.10 -0.04 0.07 0.23 -0.03 13 1 0.03 -0.11 0.04 -0.03 0.12 -0.04 0.08 0.21 0.03 14 1 -0.01 -0.00 -0.57 -0.00 0.00 0.61 -0.17 0.02 -0.08 15 1 -0.00 -0.00 -0.30 -0.00 -0.00 -0.47 0.11 0.06 0.07 16 1 0.00 0.00 0.41 -0.00 0.00 -0.25 0.02 0.06 0.02 17 1 0.01 0.00 0.59 0.01 -0.00 0.52 -0.05 -0.11 -0.07 18 1 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.25 0.23 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.26 0.23 0.01 20 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.13 0.09 -0.00 21 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.09 -0.22 -0.01 22 1 0.00 0.00 -0.03 0.01 0.01 -0.01 0.14 0.30 0.02 25 26 27 A A A Frequencies -- 996.4546 1009.3611 1028.8020 Red. masses -- 1.2989 1.5945 1.5887 Frc consts -- 0.7599 0.9571 0.9907 IR Inten -- 0.5398 4.7191 26.1867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.04 -0.16 -0.01 2 6 0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.07 0.02 0.00 3 7 -0.00 0.00 0.00 0.02 0.01 0.00 0.06 0.01 0.00 4 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.02 0.00 5 6 0.00 0.00 0.07 -0.04 -0.05 0.00 0.01 0.01 -0.00 6 6 -0.00 -0.00 -0.11 0.02 0.08 -0.00 -0.01 0.05 -0.00 7 6 0.00 0.00 0.09 -0.01 0.02 0.00 -0.01 -0.00 0.00 8 6 0.00 0.00 -0.04 -0.11 -0.09 0.00 -0.03 -0.03 0.00 9 6 -0.00 -0.00 -0.01 0.05 0.02 -0.00 0.01 -0.00 -0.00 10 6 -0.00 -0.00 0.00 0.13 0.04 -0.00 -0.01 0.00 0.00 11 1 0.00 -0.00 -0.01 -0.27 0.64 -0.00 0.00 -0.01 0.00 12 1 0.00 -0.00 -0.00 -0.17 -0.39 0.06 0.00 0.01 -0.00 13 1 -0.00 0.01 -0.00 -0.17 -0.38 -0.05 0.00 0.01 0.00 14 1 0.00 0.00 0.27 -0.11 -0.09 0.00 -0.02 -0.05 0.00 15 1 -0.00 -0.00 -0.51 0.02 0.14 -0.00 -0.02 -0.02 -0.00 16 1 0.00 0.00 0.66 0.13 0.11 0.00 -0.02 0.05 0.00 17 1 -0.01 0.00 -0.45 0.05 -0.14 -0.01 0.02 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.16 0.37 -0.06 19 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.14 0.35 0.09 20 1 0.00 -0.00 -0.00 -0.06 0.02 0.00 0.71 -0.29 -0.00 21 8 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.07 0.00 22 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.22 0.02 0.00 28 29 30 A A A Frequencies -- 1054.0183 1062.9323 1067.7449 Red. masses -- 1.7000 1.5285 2.1098 Frc consts -- 1.1128 1.0175 1.4172 IR Inten -- 11.5525 3.8189 29.3767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.17 0.00 0.00 0.01 -0.01 -0.02 -0.00 2 6 0.00 -0.01 0.18 -0.00 0.00 -0.00 -0.01 0.01 0.00 3 7 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.02 -0.03 -0.00 4 6 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.02 0.02 0.00 5 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.15 -0.02 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.15 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.19 0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.09 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.14 -0.02 0.04 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.16 0.04 -0.02 0.00 11 1 0.00 -0.00 -0.01 -0.00 -0.01 -0.33 -0.04 0.10 -0.00 12 1 0.01 -0.02 -0.01 0.20 -0.57 -0.18 -0.02 -0.12 0.01 13 1 -0.01 0.02 -0.01 -0.21 0.57 -0.18 -0.03 -0.11 -0.01 14 1 -0.00 0.00 -0.02 0.00 -0.00 -0.21 -0.31 0.39 -0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.29 0.28 -0.00 16 1 -0.00 -0.00 0.01 0.00 0.00 0.04 -0.18 -0.21 -0.00 17 1 -0.00 -0.00 -0.02 0.00 -0.00 -0.06 -0.50 0.33 0.01 18 1 -0.56 0.22 0.17 0.02 -0.01 -0.01 -0.02 0.06 -0.01 19 1 0.57 -0.24 0.15 -0.02 0.01 -0.00 -0.02 0.06 0.02 20 1 -0.01 -0.00 0.38 -0.00 0.00 -0.01 0.10 -0.04 -0.00 21 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.02 0.00 22 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.04 -0.00 31 32 33 A A A Frequencies -- 1135.5498 1180.4804 1203.3965 Red. masses -- 1.8260 1.1124 2.4306 Frc consts -- 1.3873 0.9133 2.0739 IR Inten -- 8.7372 0.4774 0.9050 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 2 6 -0.05 0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 3 7 -0.05 -0.03 -0.00 0.01 -0.00 -0.00 -0.03 0.01 0.00 4 6 0.09 0.06 -0.00 -0.02 0.00 0.00 0.11 0.06 -0.00 5 6 -0.10 -0.07 0.00 0.01 -0.02 0.00 0.02 -0.13 0.00 6 6 0.04 0.05 -0.00 -0.06 -0.02 0.00 -0.06 0.05 -0.00 7 6 0.02 0.05 -0.00 0.01 0.06 -0.00 0.07 -0.07 -0.00 8 6 -0.03 -0.14 0.00 0.03 -0.02 -0.00 -0.07 0.04 0.00 9 6 0.04 0.08 -0.00 0.01 -0.00 -0.00 -0.03 0.25 -0.00 10 6 -0.06 -0.04 0.00 -0.00 0.00 0.00 0.01 -0.10 0.00 11 1 0.11 -0.30 0.00 0.00 -0.00 0.00 0.09 -0.23 0.00 12 1 0.07 0.09 -0.04 0.00 0.01 -0.00 0.04 -0.13 -0.02 13 1 0.07 0.09 0.03 0.00 0.01 0.00 0.04 -0.13 0.02 14 1 0.23 -0.41 0.00 0.23 -0.23 0.00 -0.14 0.13 0.00 15 1 0.11 0.37 -0.00 0.17 0.63 -0.01 -0.02 -0.43 0.00 16 1 0.49 0.16 -0.01 -0.57 -0.14 0.01 -0.34 -0.02 0.00 17 1 -0.32 0.15 0.01 0.23 -0.24 -0.00 0.38 -0.51 -0.00 18 1 0.04 -0.05 0.01 -0.00 0.00 -0.00 0.03 -0.04 0.01 19 1 0.04 -0.05 -0.01 -0.00 0.00 0.00 0.02 -0.03 -0.01 20 1 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 21 8 0.02 0.02 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.16 -0.04 -0.00 0.01 -0.00 0.00 -0.19 -0.01 -0.00 34 35 36 A A A Frequencies -- 1237.7378 1275.3632 1319.4031 Red. masses -- 3.2818 2.6827 1.6122 Frc consts -- 2.9622 2.5710 1.6536 IR Inten -- 14.7398 210.2725 71.5908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.00 0.03 0.04 0.00 -0.00 -0.00 -0.00 2 6 0.26 -0.01 0.00 -0.18 -0.01 -0.00 0.05 0.02 0.00 3 7 0.04 -0.10 -0.00 0.13 0.04 0.00 -0.05 0.03 0.00 4 6 -0.24 0.10 0.00 -0.15 -0.08 0.00 0.04 -0.12 0.00 5 6 -0.07 0.00 0.00 -0.08 0.08 0.00 0.06 -0.02 -0.00 6 6 0.07 -0.06 -0.00 0.09 0.00 -0.00 0.01 0.04 -0.00 7 6 0.01 -0.03 0.00 0.00 -0.09 0.00 0.04 0.02 -0.00 8 6 0.06 0.04 -0.00 -0.04 0.08 -0.00 0.01 0.04 -0.00 9 6 -0.06 0.12 -0.00 0.04 0.14 -0.00 -0.13 0.04 0.00 10 6 0.02 -0.06 0.00 -0.00 -0.05 0.00 0.05 -0.00 -0.00 11 1 0.03 -0.07 -0.00 0.01 -0.08 0.01 0.00 0.05 -0.00 12 1 -0.01 -0.08 0.01 0.04 -0.02 -0.03 -0.08 -0.13 0.04 13 1 -0.01 -0.08 -0.01 0.05 -0.02 0.03 -0.08 -0.13 -0.04 14 1 0.40 -0.29 -0.00 0.32 -0.28 -0.00 0.47 -0.43 -0.00 15 1 0.01 -0.06 0.00 0.05 0.05 -0.00 -0.03 -0.25 0.00 16 1 0.38 0.01 -0.00 0.05 -0.01 0.00 -0.31 -0.03 0.00 17 1 0.17 -0.26 -0.00 0.02 -0.03 -0.00 -0.37 0.43 0.00 18 1 -0.13 0.30 -0.06 0.06 -0.23 0.05 -0.01 0.05 -0.01 19 1 -0.12 0.29 0.08 0.05 -0.22 -0.07 -0.01 0.05 0.01 20 1 0.05 -0.05 0.00 0.02 0.02 -0.00 -0.02 0.00 0.00 21 8 -0.03 0.06 0.00 0.01 -0.07 -0.00 -0.01 -0.02 -0.00 22 1 -0.23 -0.14 -0.00 0.72 0.12 0.01 -0.01 0.04 -0.00 37 38 39 A A A Frequencies -- 1331.4706 1399.2111 1415.2384 Red. masses -- 4.7729 1.2159 1.2509 Frc consts -- 4.9854 1.4026 1.4761 IR Inten -- 177.3765 50.6703 5.1242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.00 -0.13 0.04 0.00 -0.00 -0.00 -0.00 2 6 0.18 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 3 7 -0.16 0.01 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 4 6 0.05 -0.26 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 6 -0.09 0.12 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 6 6 0.16 0.08 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 7 6 -0.07 -0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 8 6 -0.16 0.10 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 9 6 0.28 0.04 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 10 6 -0.07 0.02 0.00 -0.00 0.00 0.00 0.04 -0.14 0.00 11 1 0.10 -0.22 -0.00 0.00 -0.01 -0.00 -0.30 0.40 -0.00 12 1 0.15 0.06 -0.12 0.01 -0.01 -0.01 -0.06 0.54 0.26 13 1 0.16 0.05 0.12 0.01 -0.01 0.01 -0.07 0.53 -0.27 14 1 -0.13 0.07 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 15 1 0.05 0.28 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.39 -0.04 0.00 -0.01 -0.00 0.00 -0.04 0.00 0.00 17 1 0.02 0.01 -0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 18 1 -0.05 0.21 -0.04 0.51 -0.17 -0.35 0.01 0.01 -0.01 19 1 -0.05 0.21 0.05 0.51 -0.18 0.34 0.01 0.01 0.01 20 1 -0.12 0.01 0.00 0.40 -0.05 -0.00 -0.01 0.00 0.00 21 8 -0.02 0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 22 1 -0.39 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1465.5493 1475.7360 1478.0897 Red. masses -- 1.0438 1.5158 1.4821 Frc consts -- 1.3209 1.9450 1.9078 IR Inten -- 12.5063 7.0831 239.2064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 -0.01 0.01 0.00 0.01 -0.04 -0.00 2 6 0.00 0.00 -0.03 0.02 -0.00 -0.00 0.02 0.05 0.00 3 7 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.06 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.08 0.06 0.00 -0.02 -0.04 0.00 5 6 0.00 -0.00 -0.00 0.02 -0.08 0.00 0.07 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.07 -0.00 -0.00 -0.10 0.01 0.00 7 6 -0.00 -0.00 0.00 -0.01 0.11 -0.00 -0.00 -0.04 0.00 8 6 0.00 -0.00 -0.00 -0.03 -0.05 0.00 0.06 -0.04 -0.00 9 6 -0.00 0.00 -0.00 0.08 0.01 -0.00 -0.03 0.08 -0.00 10 6 -0.00 -0.00 -0.00 -0.06 -0.02 0.00 -0.02 -0.03 -0.00 11 1 -0.00 0.00 0.01 -0.19 0.22 -0.01 -0.11 0.13 0.05 12 1 -0.00 -0.01 -0.00 0.42 0.03 -0.29 0.21 -0.08 -0.17 13 1 0.01 0.01 0.00 0.41 0.02 0.28 0.25 -0.02 0.17 14 1 -0.00 0.00 0.00 -0.06 -0.04 0.00 -0.15 0.19 0.00 15 1 0.00 0.00 0.00 -0.14 -0.32 0.00 0.08 0.26 -0.00 16 1 0.00 0.00 -0.00 -0.37 -0.11 0.00 0.22 0.10 -0.00 17 1 -0.00 0.00 0.00 -0.20 0.13 0.00 -0.02 0.09 0.00 18 1 0.09 -0.48 0.03 -0.04 -0.05 0.04 0.14 0.29 -0.17 19 1 -0.09 0.49 0.06 -0.04 -0.05 -0.04 0.14 0.26 0.18 20 1 -0.00 -0.02 0.71 0.07 -0.01 -0.00 -0.36 0.03 -0.01 21 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 22 1 0.01 0.00 0.01 0.10 -0.00 0.00 0.41 0.06 0.00 43 44 45 A A A Frequencies -- 1484.0639 1486.2448 1515.7123 Red. masses -- 1.3298 1.0444 1.6450 Frc consts -- 1.7256 1.3592 2.2266 IR Inten -- 111.6165 13.2597 61.0170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 3 7 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 4 6 0.00 -0.04 0.00 -0.00 0.01 0.00 0.11 -0.00 -0.00 5 6 0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.06 0.08 -0.00 6 6 -0.06 0.01 0.00 0.01 -0.00 -0.00 -0.04 -0.05 0.00 7 6 -0.00 -0.04 0.00 -0.00 0.01 -0.00 0.06 -0.02 -0.00 8 6 0.04 -0.01 -0.00 -0.01 -0.00 0.00 -0.06 0.10 -0.00 9 6 -0.03 0.05 -0.00 0.01 -0.01 -0.02 -0.07 -0.09 0.00 10 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 -0.02 -0.01 -0.00 11 1 -0.05 0.06 0.05 0.02 -0.01 0.70 -0.24 0.36 0.02 12 1 0.07 -0.06 -0.06 -0.33 -0.38 0.07 0.35 -0.01 -0.24 13 1 0.12 0.01 0.07 0.30 0.39 0.03 0.37 0.02 0.23 14 1 -0.08 0.12 0.00 0.00 -0.01 0.00 0.30 -0.27 -0.00 15 1 0.07 0.21 -0.00 -0.01 -0.03 -0.00 0.06 -0.06 -0.00 16 1 0.16 0.07 -0.00 -0.03 -0.01 0.00 0.26 0.02 -0.00 17 1 0.00 0.04 -0.00 -0.01 -0.00 -0.00 0.26 -0.24 -0.00 18 1 -0.26 -0.36 0.26 0.01 0.02 -0.01 0.01 -0.00 -0.00 19 1 -0.26 -0.35 -0.28 0.01 0.00 0.01 0.01 -0.00 0.00 20 1 0.53 -0.05 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 22 1 0.14 0.02 -0.00 -0.02 -0.00 -0.03 -0.15 -0.01 0.00 46 47 48 A A A Frequencies -- 1557.3818 1619.1194 1643.5205 Red. masses -- 2.0366 5.1523 4.8773 Frc consts -- 2.9103 7.9580 7.7621 IR Inten -- 517.2428 158.9541 16.6937 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 -0.00 -0.00 2 6 0.08 0.08 0.00 0.01 0.12 0.00 0.05 0.05 0.00 3 7 -0.14 -0.03 -0.00 -0.05 -0.04 -0.00 -0.07 -0.05 -0.00 4 6 0.06 0.01 0.00 0.15 0.18 -0.00 -0.04 0.26 -0.00 5 6 -0.08 0.07 -0.00 -0.17 -0.04 0.00 0.16 -0.21 0.00 6 6 -0.01 -0.08 0.00 0.32 0.11 -0.00 -0.09 0.09 -0.00 7 6 0.05 0.14 -0.00 -0.17 -0.17 0.00 0.04 -0.21 0.00 8 6 -0.05 -0.04 0.00 0.16 -0.01 -0.00 -0.19 0.24 -0.00 9 6 0.05 -0.01 -0.00 -0.24 -0.07 0.00 0.13 -0.17 0.00 10 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 0.03 0.00 11 1 0.09 -0.13 -0.01 -0.08 0.15 -0.00 0.06 -0.08 -0.00 12 1 -0.17 0.02 0.11 0.05 -0.08 -0.05 -0.09 0.04 0.06 13 1 -0.18 -0.00 -0.11 0.05 -0.08 0.05 -0.10 0.03 -0.06 14 1 0.02 -0.13 0.00 -0.07 0.24 -0.00 0.31 -0.27 -0.00 15 1 -0.08 -0.33 0.00 -0.07 0.27 -0.00 0.15 0.17 -0.00 16 1 0.04 -0.09 0.00 -0.47 -0.07 0.00 0.06 0.14 -0.00 17 1 0.22 -0.24 -0.00 -0.03 -0.21 0.00 -0.22 0.17 0.00 18 1 -0.05 0.02 0.02 -0.03 0.02 0.01 -0.02 0.02 0.01 19 1 -0.05 0.02 -0.02 -0.02 0.02 -0.01 -0.02 0.02 -0.00 20 1 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 21 8 -0.01 -0.05 -0.00 -0.00 -0.07 -0.00 -0.01 -0.02 -0.00 22 1 0.73 0.07 0.00 0.40 0.01 -0.00 0.54 0.02 0.00 49 50 51 A A A Frequencies -- 1692.2971 3012.2969 3046.3411 Red. masses -- 4.8712 1.0410 1.0350 Frc consts -- 8.2194 5.5652 5.6588 IR Inten -- 393.9900 38.1323 8.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.05 -0.02 -0.00 2 6 -0.03 0.47 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 3 7 0.09 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.06 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.01 -0.00 -0.00 0.04 -0.04 -0.00 0.00 -0.00 -0.00 11 1 -0.01 0.00 0.00 0.26 0.16 -0.01 -0.00 -0.00 -0.00 12 1 0.02 0.02 -0.00 -0.35 0.16 -0.53 -0.00 0.00 -0.00 13 1 0.02 0.03 0.00 -0.35 0.18 0.57 -0.00 0.00 0.00 14 1 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.06 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 0.06 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.08 -0.01 0.06 0.00 0.00 0.00 -0.31 -0.13 -0.48 19 1 -0.07 -0.01 -0.05 0.00 0.00 -0.00 -0.32 -0.16 0.49 20 1 0.22 -0.07 -0.00 -0.00 -0.00 -0.00 0.10 0.53 0.01 21 8 -0.00 -0.27 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 22 1 -0.76 -0.13 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3053.8610 3109.8449 3111.2272 Red. masses -- 1.1004 1.1008 1.0962 Frc consts -- 6.0465 6.2725 6.2519 IR Inten -- 23.1288 6.4870 22.7267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.01 -0.09 -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 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.09 -0.00 -0.00 -0.00 -0.08 -0.03 0.00 11 1 -0.02 -0.01 -0.02 0.00 0.00 -0.00 0.80 0.51 -0.02 12 1 0.40 -0.18 0.57 0.00 -0.00 0.00 0.10 -0.06 0.18 13 1 -0.37 0.19 0.55 -0.00 0.00 0.00 0.09 -0.06 -0.17 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 15 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 0.00 0.39 0.16 0.56 -0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 -0.39 -0.19 0.56 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 21 8 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 55 56 57 A A A Frequencies -- 3124.6737 3161.3429 3170.5460 Red. masses -- 1.1043 1.0869 1.0898 Frc consts -- 6.3527 6.4002 6.4548 IR Inten -- 23.3502 6.4084 24.4194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.01 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 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.02 -0.07 0.00 7 6 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.03 0.01 0.00 8 6 -0.00 0.00 0.00 -0.05 -0.05 0.00 -0.03 -0.03 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 12 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 0.58 0.57 -0.01 0.35 0.34 -0.01 15 1 0.00 0.00 -0.00 -0.48 0.13 0.00 0.31 -0.09 -0.00 16 1 -0.00 0.00 -0.00 0.07 -0.28 0.00 -0.19 0.78 -0.01 17 1 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.05 -0.05 0.00 18 1 0.21 0.08 0.33 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.18 0.08 -0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.15 0.83 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 3186.1303 3243.0120 3634.2857 Red. masses -- 1.0960 1.0915 1.0763 Frc consts -- 6.5553 6.7633 8.3753 IR Inten -- 29.8797 5.5761 77.6898 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 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.06 -0.06 0.00 -0.00 0.00 -0.00 6 6 -0.01 0.04 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 7 6 -0.07 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.22 0.22 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 15 1 0.77 -0.21 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 16 1 0.11 -0.49 0.00 -0.02 0.08 -0.00 -0.00 0.00 0.00 17 1 0.04 0.04 -0.00 0.71 0.69 -0.01 -0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -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 -0.12 0.99 0.03 ------------------- - 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 149.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 873.813586 2358.263061 3209.167868 X 0.999828 -0.018519 -0.000645 Y 0.018519 0.999828 -0.000675 Z 0.000658 0.000663 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09912 0.03673 0.02699 Rotational constants (GHZ): 2.06536 0.76528 0.56237 Zero-point vibrational energy 478451.9 (Joules/Mol) 114.35275 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.87 83.86 143.07 237.18 267.35 (Kelvin) 281.10 408.46 424.21 500.46 618.99 651.65 763.70 782.12 814.89 821.70 917.75 956.38 1059.11 1104.83 1140.68 1226.63 1269.28 1380.08 1389.55 1433.68 1452.25 1480.22 1516.50 1529.32 1536.25 1633.80 1698.45 1731.42 1780.83 1834.96 1898.33 1915.69 2013.15 2036.21 2108.60 2123.26 2126.64 2135.24 2138.37 2180.77 2240.73 2329.55 2364.66 2434.84 4334.02 4383.01 4393.82 4474.37 4476.36 4495.71 4548.47 4561.71 4584.13 4665.97 5228.93 Zero-point correction= 0.182233 (Hartree/Particle) Thermal correction to Energy= 0.192914 Thermal correction to Enthalpy= 0.193858 Thermal correction to Gibbs Free Energy= 0.144565 Sum of electronic and zero-point Energies= -479.557812 Sum of electronic and thermal Energies= -479.547130 Sum of electronic and thermal Enthalpies= -479.546186 Sum of electronic and thermal Free Energies= -479.595479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.055 39.835 103.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.271 Vibrational 119.278 33.874 32.567 Vibration 1 0.593 1.986 6.846 Vibration 2 0.596 1.974 4.514 Vibration 3 0.604 1.950 3.465 Vibration 4 0.623 1.886 2.493 Vibration 5 0.632 1.859 2.269 Vibration 6 0.636 1.846 2.176 Vibration 7 0.682 1.704 1.510 Vibration 8 0.689 1.683 1.446 Vibration 9 0.725 1.580 1.176 Vibration 10 0.791 1.404 0.858 Vibration 11 0.811 1.354 0.787 Vibration 12 0.886 1.182 0.585 Vibration 13 0.899 1.154 0.558 Vibration 14 0.922 1.104 0.511 Vibration 15 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.319699D-66 -66.495259 -153.110991 Total V=0 0.211784D+18 17.325894 39.894344 Vib (Bot) 0.485393D-80 -80.313907 -184.929604 Vib (Bot) 1 0.115221D+02 1.061531 2.444264 Vib (Bot) 2 0.354349D+01 0.549432 1.265113 Vib (Bot) 3 0.206408D+01 0.314727 0.724686 Vib (Bot) 4 0.122452D+01 0.087967 0.202551 Vib (Bot) 5 0.107871D+01 0.032904 0.075765 Vib (Bot) 6 0.102237D+01 0.009606 0.022120 Vib (Bot) 7 0.675827D+00 -0.170164 -0.391818 Vib (Bot) 8 0.646880D+00 -0.189176 -0.435595 Vib (Bot) 9 0.531164D+00 -0.274771 -0.632684 Vib (Bot) 10 0.404926D+00 -0.392624 -0.904050 Vib (Bot) 11 0.377727D+00 -0.422822 -0.973584 Vib (Bot) 12 0.301076D+00 -0.521323 -1.200391 Vib (Bot) 13 0.290462D+00 -0.536911 -1.236283 Vib (Bot) 14 0.272709D+00 -0.564300 -1.299349 Vib (Bot) 15 0.269190D+00 -0.569941 -1.312338 Vib (V=0) 0.321548D+04 3.507245 8.075731 Vib (V=0) 1 0.120329D+02 1.080371 2.487646 Vib (V=0) 2 0.407860D+01 0.610511 1.405753 Vib (V=0) 3 0.262378D+01 0.418927 0.964616 Vib (V=0) 4 0.182267D+01 0.260708 0.600303 Vib (V=0) 5 0.168895D+01 0.227618 0.524110 Vib (V=0) 6 0.163808D+01 0.214336 0.493527 Vib (V=0) 7 0.134068D+01 0.127325 0.293177 Vib (V=0) 8 0.131759D+01 0.119780 0.275804 Vib (V=0) 9 0.122948D+01 0.089720 0.206588 Vib (V=0) 10 0.114340D+01 0.058199 0.134008 Vib (V=0) 11 0.112664D+01 0.051785 0.119240 Vib (V=0) 12 0.108365D+01 0.034889 0.080335 Vib (V=0) 13 0.107825D+01 0.032718 0.075335 Vib (V=0) 14 0.106954D+01 0.029195 0.067224 Vib (V=0) 15 0.106786D+01 0.028514 0.065655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.715485D+08 7.854601 18.085887 Rotational 0.920550D+06 5.964047 13.732726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004823 0.000003733 0.000017443 2 6 0.000006352 -0.000003292 -0.000006626 3 7 -0.000001416 -0.000005809 0.000010781 4 6 -0.000008858 0.000003073 -0.000024464 5 6 -0.000000121 0.000000272 0.000006466 6 6 0.000003509 0.000002690 -0.000000350 7 6 0.000000405 0.000002280 0.000001109 8 6 0.000002962 -0.000000201 -0.000007386 9 6 0.000009523 -0.000000309 0.000008035 10 6 -0.000001556 -0.000000007 -0.000002213 11 1 0.000000014 -0.000002068 -0.000002829 12 1 -0.000000589 0.000000184 -0.000000973 13 1 -0.000003149 -0.000004239 0.000000663 14 1 0.000002198 0.000000318 -0.000001860 15 1 0.000003647 0.000001111 -0.000001392 16 1 0.000002284 0.000002927 0.000000584 17 1 0.000001791 0.000001215 0.000000976 18 1 -0.000003051 0.000001045 0.000003375 19 1 -0.000001395 -0.000004883 0.000000260 20 1 -0.000001671 -0.000001241 -0.000002067 21 8 -0.000009930 0.000002194 0.000000735 22 1 0.000003876 0.000001009 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024464 RMS 0.000005269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014494 RMS 0.000002867 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 --- 0.00028 0.00054 0.00277 0.00655 0.01437 Eigenvalues --- 0.01575 0.01674 0.01808 0.02055 0.02271 Eigenvalues --- 0.02424 0.02592 0.02738 0.02935 0.03979 Eigenvalues --- 0.05260 0.05682 0.05726 0.05918 0.10772 Eigenvalues --- 0.11406 0.11946 0.12109 0.12324 0.12508 Eigenvalues --- 0.13178 0.13870 0.14544 0.14654 0.14991 Eigenvalues --- 0.18143 0.19153 0.19415 0.20353 0.21428 Eigenvalues --- 0.22438 0.22729 0.27930 0.29985 0.32203 Eigenvalues --- 0.32462 0.33347 0.33653 0.33985 0.34201 Eigenvalues --- 0.34536 0.34649 0.35492 0.35619 0.35745 Eigenvalues --- 0.36264 0.39538 0.41125 0.43739 0.45445 Eigenvalues --- 0.46342 0.47511 0.50001 0.55561 0.75664 Angle between quadratic step and forces= 80.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017995 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86148 -0.00001 0.00000 -0.00006 -0.00006 2.86142 R2 2.06197 -0.00000 0.00000 -0.00001 -0.00001 2.06196 R3 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R4 2.05880 0.00000 0.00000 0.00001 0.00001 2.05881 R5 2.58455 0.00000 0.00000 -0.00000 -0.00000 2.58455 R6 2.31888 0.00001 0.00000 0.00001 0.00001 2.31889 R7 2.66966 -0.00001 0.00000 -0.00005 -0.00005 2.66962 R8 1.90410 0.00000 0.00000 0.00001 0.00001 1.90411 R9 2.64320 0.00000 0.00000 0.00001 0.00001 2.64321 R10 2.66798 0.00001 0.00000 0.00003 0.00003 2.66801 R11 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R12 2.03639 -0.00000 0.00000 -0.00000 -0.00000 2.03639 R13 2.62412 0.00000 0.00000 -0.00000 -0.00000 2.62412 R14 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R15 2.63024 0.00000 0.00000 0.00001 0.00001 2.63025 R16 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R17 2.63233 -0.00000 0.00000 -0.00002 -0.00002 2.63231 R18 2.04898 0.00000 0.00000 0.00000 0.00000 2.04899 R19 2.85074 -0.00000 0.00000 -0.00001 -0.00001 2.85073 R20 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R21 2.06877 -0.00000 0.00000 -0.00001 -0.00001 2.06876 R22 2.06928 -0.00000 0.00000 -0.00001 -0.00001 2.06927 A1 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A2 1.89521 0.00000 0.00000 0.00002 0.00002 1.89523 A3 1.98679 0.00000 0.00000 0.00003 0.00003 1.98682 A4 1.87909 -0.00000 0.00000 -0.00003 -0.00003 1.87906 A5 1.90270 -0.00000 0.00000 0.00001 0.00001 1.90271 A6 1.90169 -0.00000 0.00000 -0.00003 -0.00003 1.90166 A7 2.00440 -0.00000 0.00000 0.00001 0.00001 2.00441 A8 2.11417 -0.00001 0.00000 -0.00002 -0.00002 2.11415 A9 2.16461 0.00001 0.00000 0.00002 0.00002 2.16463 A10 2.27074 0.00000 0.00000 -0.00000 -0.00000 2.27074 A11 2.00307 0.00000 0.00000 0.00002 0.00002 2.00309 A12 2.00934 -0.00000 0.00000 -0.00001 -0.00001 2.00933 A13 2.13881 0.00000 0.00000 0.00001 0.00001 2.13882 A14 2.04817 0.00000 0.00000 0.00001 0.00001 2.04818 A15 2.09620 -0.00000 0.00000 -0.00002 -0.00002 2.09618 A16 2.09644 0.00000 0.00000 0.00001 0.00001 2.09645 A17 2.08126 -0.00000 0.00000 -0.00001 -0.00001 2.08125 A18 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A19 2.10244 0.00000 0.00000 0.00000 0.00000 2.10245 A20 2.08024 -0.00000 0.00000 -0.00001 -0.00001 2.08023 A21 2.10050 0.00000 0.00000 0.00001 0.00001 2.10051 A22 2.08033 0.00000 0.00000 -0.00000 -0.00000 2.08033 A23 2.10584 0.00000 0.00000 0.00001 0.00001 2.10585 A24 2.09701 -0.00000 0.00000 -0.00000 -0.00000 2.09700 A25 2.12708 -0.00000 0.00000 -0.00000 -0.00000 2.12708 A26 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A27 2.06869 0.00000 0.00000 0.00000 0.00000 2.06870 A28 2.06387 0.00000 0.00000 0.00002 0.00002 2.06389 A29 2.12327 -0.00000 0.00000 -0.00003 -0.00003 2.12324 A30 2.09605 0.00000 0.00000 0.00001 0.00001 2.09606 A31 1.92636 0.00000 0.00000 0.00002 0.00002 1.92637 A32 1.95556 0.00000 0.00000 0.00001 0.00001 1.95557 A33 1.95619 -0.00000 0.00000 -0.00002 -0.00002 1.95617 A34 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A35 1.87215 0.00000 0.00000 0.00000 0.00000 1.87215 A36 1.87592 -0.00000 0.00000 -0.00001 -0.00001 1.87591 D1 2.13662 0.00000 0.00000 0.00036 0.00036 2.13699 D2 -1.00567 0.00000 0.00000 0.00035 0.00035 -1.00532 D3 -2.10789 -0.00000 0.00000 0.00034 0.00034 -2.10755 D4 1.03300 -0.00000 0.00000 0.00032 0.00032 1.03332 D5 0.01361 0.00000 0.00000 0.00034 0.00034 0.01395 D6 -3.12868 -0.00000 0.00000 0.00032 0.00032 -3.12836 D7 3.14087 -0.00000 0.00000 -0.00026 -0.00026 3.14061 D8 -0.00938 0.00000 0.00000 0.00006 0.00006 -0.00932 D9 0.00000 -0.00000 0.00000 -0.00025 -0.00025 -0.00024 D10 3.13294 0.00000 0.00000 0.00007 0.00007 3.13301 D11 -0.04730 0.00000 0.00000 -0.00013 -0.00013 -0.04742 D12 3.09807 0.00000 0.00000 -0.00011 -0.00011 3.09795 D13 3.10298 -0.00000 0.00000 -0.00045 -0.00045 3.10253 D14 -0.03484 -0.00000 0.00000 -0.00043 -0.00043 -0.03528 D15 -3.13913 0.00000 0.00000 0.00004 0.00004 -3.13909 D16 0.00331 0.00000 0.00000 0.00003 0.00003 0.00334 D17 -0.00141 0.00000 0.00000 0.00003 0.00003 -0.00138 D18 3.14103 0.00000 0.00000 0.00002 0.00002 3.14105 D19 3.13883 -0.00000 0.00000 -0.00003 -0.00003 3.13880 D20 -0.00272 -0.00000 0.00000 -0.00002 -0.00002 -0.00274 D21 0.00092 -0.00000 0.00000 -0.00002 -0.00002 0.00090 D22 -3.14063 -0.00000 0.00000 -0.00001 -0.00001 -3.14064 D23 0.00065 -0.00000 0.00000 -0.00002 -0.00002 0.00062 D24 -3.14119 -0.00000 0.00000 -0.00002 -0.00002 -3.14121 D25 3.14138 -0.00000 0.00000 -0.00001 -0.00001 3.14137 D26 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D27 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D28 -3.14128 0.00000 0.00000 0.00002 0.00002 -3.14126 D29 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D30 0.00056 0.00000 0.00000 0.00002 0.00002 0.00058 D31 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D32 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D33 3.14078 -0.00000 0.00000 -0.00001 -0.00001 3.14076 D34 -0.00008 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 D35 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00034 D36 -3.14130 -0.00000 0.00000 -0.00001 -0.00001 -3.14131 D37 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D38 -0.00044 -0.00000 0.00000 -0.00001 -0.00001 -0.00044 D39 -3.13363 -0.00000 0.00000 0.00009 0.00009 -3.13354 D40 -1.04669 0.00000 0.00000 0.00011 0.00011 -1.04658 D41 1.06400 -0.00000 0.00000 0.00009 0.00009 1.06408 D42 0.00800 -0.00000 0.00000 0.00010 0.00010 0.00810 D43 2.09495 0.00000 0.00000 0.00012 0.00012 2.09507 D44 -2.07755 -0.00000 0.00000 0.00010 0.00010 -2.07745 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.647199D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3677 -DE/DX = 0.0 ! ! R6 R(2,21) 1.2271 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4127 -DE/DX = 0.0 ! ! R8 R(3,22) 1.0076 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3987 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4118 -DE/DX = 0.0 ! ! R11 R(5,6) 1.391 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0776 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3919 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.393 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0843 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5085 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0893 -DE/DX = 0.0 ! ! R21 R(10,12) 1.0947 -DE/DX = 0.0 ! ! R22 R(10,13) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.6047 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.5874 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.8345 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.6639 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.0167 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9587 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8439 -DE/DX = 0.0 ! ! A8 A(1,2,21) 121.133 -DE/DX = 0.0 ! ! A9 A(3,2,21) 124.0232 -DE/DX = 0.0 ! ! A10 A(2,3,4) 130.104 -DE/DX = 0.0 ! ! A11 A(2,3,22) 114.7677 -DE/DX = 0.0 ! ! A12 A(4,3,22) 115.1267 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.5445 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.3516 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.1035 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1171 -DE/DX = 0.0 ! ! A17 A(4,5,17) 119.2476 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.6353 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.461 -DE/DX = 0.0 ! ! A20 A(5,6,16) 119.1891 -DE/DX = 0.0 ! ! A21 A(7,6,16) 120.3499 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1944 -DE/DX = 0.0 ! ! A23 A(6,7,15) 120.6559 -DE/DX = 0.0 ! ! A24 A(8,7,15) 120.1498 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.8728 -DE/DX = 0.0 ! ! A26 A(7,8,14) 119.5997 -DE/DX = 0.0 ! ! A27 A(9,8,14) 118.5274 -DE/DX = 0.0 ! ! A28 A(4,9,8) 118.2511 -DE/DX = 0.0 ! ! A29 A(4,9,10) 121.6542 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.0947 -DE/DX = 0.0 ! ! A31 A(9,10,11) 110.3722 -DE/DX = 0.0 ! ! A32 A(9,10,12) 112.0454 -DE/DX = 0.0 ! ! A33 A(9,10,13) 112.0815 -DE/DX = 0.0 ! ! A34 A(11,10,12) 107.348 -DE/DX = 0.0 ! ! A35 A(11,10,13) 107.2662 -DE/DX = 0.0 ! ! A36 A(12,10,13) 107.4821 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 122.4196 -DE/DX = 0.0 ! ! D2 D(18,1,2,21) -57.6205 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -120.7733 -DE/DX = 0.0 ! ! D4 D(19,1,2,21) 59.1867 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 0.7798 -DE/DX = 0.0 ! ! D6 D(20,1,2,21) -179.2603 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9588 -DE/DX = 0.0 ! ! D8 D(1,2,3,22) -0.5372 -DE/DX = 0.0 ! ! D9 D(21,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D10 D(21,2,3,22) 179.5042 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -2.7098 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 177.5062 -DE/DX = 0.0 ! ! D13 D(22,3,4,5) 177.7877 -DE/DX = 0.0 ! ! D14 D(22,3,4,9) -1.9963 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.8589 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) 0.1895 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.0807 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) 179.9677 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.842 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.1556 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0525 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9451 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.037 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) -179.9771 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 179.9879 -DE/DX = 0.0 ! ! D26 D(17,5,6,16) -0.0262 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0338 -DE/DX = 0.0 ! ! D28 D(5,6,7,15) -179.9819 -DE/DX = 0.0 ! ! D29 D(16,6,7,8) -179.9519 -DE/DX = 0.0 ! ! D30 D(16,6,7,15) 0.0324 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.0624 -DE/DX = 0.0 ! ! D32 D(6,7,8,14) 179.9798 -DE/DX = 0.0 ! ! D33 D(15,7,8,9) 179.9532 -DE/DX = 0.0 ! ! D34 D(15,7,8,14) -0.0046 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0191 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -179.9833 -DE/DX = 0.0 ! ! D37 D(14,8,9,4) 179.9773 -DE/DX = 0.0 ! ! D38 D(14,8,9,10) -0.025 -DE/DX = 0.0 ! ! D39 D(4,9,10,11) -179.5439 -DE/DX = 0.0 ! ! D40 D(4,9,10,12) -59.9707 -DE/DX = 0.0 ! ! D41 D(4,9,10,13) 60.9626 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 0.4585 -DE/DX = 0.0 ! ! D43 D(8,9,10,12) 120.0317 -DE/DX = 0.0 ! ! D44 D(8,9,10,13) -119.035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.220470D+01 0.560379D+01 0.186922D+02 x 0.191529D+01 0.486817D+01 0.162385D+02 y -0.289223D+00 -0.735132D+00 -0.245213D+01 z -0.105297D+01 -0.267637D+01 -0.892742D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.164493D+03 0.243754D+02 0.271212D+02 aniso 0.102971D+03 0.152587D+02 0.169775D+02 xx 0.187780D+03 0.278262D+02 0.309608D+02 yx -0.120656D+02 -0.178793D+01 -0.198934D+01 yy 0.101316D+03 0.150135D+02 0.167048D+02 zx 0.175930D+02 0.260702D+01 0.290070D+01 zy 0.409851D+01 0.607337D+00 0.675753D+00 zz 0.204383D+03 0.302864D+02 0.336982D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00329462 -0.01050615 0.00013096 6 2.50458987 0.22879845 -1.36892324 7 4.57227818 0.41098150 0.17100429 6 7.15884711 0.65228574 -0.44424569 6 8.03435241 0.64022728 -2.93821204 6 10.60458852 0.87907079 -3.43500554 6 12.32224246 1.12963746 -1.46703705 6 11.44152392 1.13770864 1.01135337 6 8.88147307 0.90371405 1.57750131 6 8.01019178 0.92260084 4.29176708 1 9.61693641 1.14837441 5.55859486 1 6.69898495 2.47605211 4.67559583 1 7.05794235 -0.83836173 4.81535515 1 12.77188047 1.33200577 2.55755384 1 14.32487161 1.31657213 -1.84707502 1 11.25156257 0.86686895 -5.37775308 1 6.69673540 0.44584333 -4.46132562 1 -1.22326413 1.53626746 -0.59548527 1 -0.89362884 -1.77677550 -0.57335107 1 0.17170748 0.01879734 2.05182151 8 2.60615295 0.25035416 -3.68547373 1 4.18397000 0.38044607 2.03484198 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.220470D+01 0.560379D+01 0.186922D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.220470D+01 0.560379D+01 0.186922D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.164493D+03 0.243754D+02 0.271212D+02 aniso 0.102971D+03 0.152587D+02 0.169775D+02 xx 0.214389D+03 0.317692D+02 0.353480D+02 yx 0.108621D+02 0.160960D+01 0.179092D+01 yy 0.100346D+03 0.148697D+02 0.165448D+02 zx 0.250062D+01 0.370553D+00 0.412296D+00 zy 0.250378D+01 0.371022D+00 0.412818D+00 zz 0.178744D+03 0.264872D+02 0.294709D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\19-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C9H11ON 2-methylacetanilide H2O\\0,1\C,0.0013419766,0. 0056202399,0.0007521383\C,0.0097872931,0.0775885425,1.5132460698\N,1.2 455948722,-0.0402064136,2.0872383768\C,1.6225679515,-0.0181326119,3.44 85594463\C,0.7032232264,0.1970381327,4.4805151357\C,1.1305239525,0.211 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NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 1 hours 29 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 37.6 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Tue May 19 13:43:13 2026.