Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122274/Gau-1320780.inp" -scrdir="/scratch/webmo-1704971/122274/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1320783. 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 10-Mar-2024 ****************************************** --------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity --------------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C10H9O2N N-Phenylsuccinimide C2 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 C 6 B6 4 A5 3 D4 0 C 7 B7 6 A6 4 D5 0 O 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 4 D7 0 H 7 B10 6 A9 4 D8 0 H 6 B11 4 A10 3 D9 0 H 6 B12 4 A11 3 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 16 A18 17 D17 0 H 14 B20 1 A19 2 D18 0 H 1 B21 2 A20 17 D19 0 Variables: B1 1.39199 B2 1.43148 B3 1.4054 B4 1.20419 B5 1.52007 B6 1.52955 B7 1.52007 B8 1.20419 B9 1.09088 B10 1.09082 B11 1.09082 B12 1.09088 B13 1.38942 B14 1.39086 B15 1.39086 B16 1.38942 B17 1.08109 B18 1.08318 B19 1.08329 B20 1.08318 B21 1.08109 A1 119.76394 A2 123.62767 A3 125.15017 A4 108.15818 A5 105.46881 A6 105.46881 A7 126.69164 A8 113.65474 A9 113.64388 A10 108.47979 A11 108.33136 A12 119.55094 A13 120.32094 A14 119.7829 A15 120.32094 A16 120.46917 A17 120.18876 A18 120.10855 A19 119.49027 A20 119.97497 D1 0. D2 -0.09893 D3 179.87755 D4 0.31032 D5 -0.36946 D6 -179.71366 D7 118.15186 D8 -119.06648 D9 122.39927 D10 -121.71206 D11 -179.83734 D12 -0.32673 D13 0.16462 D14 0.16462 D15 -179.52 D16 -179.89988 D17 -179.83538 D18 179.73733 D19 179.35997 The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 estimate D2E/DX2 ! ! R2 R(1,14) 1.3894 estimate D2E/DX2 ! ! R3 R(1,22) 1.0811 estimate D2E/DX2 ! ! R4 R(2,3) 1.4315 estimate D2E/DX2 ! ! R5 R(2,17) 1.392 estimate D2E/DX2 ! ! R6 R(3,4) 1.4054 estimate D2E/DX2 ! ! R7 R(3,8) 1.4054 estimate D2E/DX2 ! ! R8 R(4,5) 1.2042 estimate D2E/DX2 ! ! R9 R(4,6) 1.5201 estimate D2E/DX2 ! ! R10 R(6,7) 1.5296 estimate D2E/DX2 ! ! R11 R(6,12) 1.0908 estimate D2E/DX2 ! ! R12 R(6,13) 1.0909 estimate D2E/DX2 ! ! R13 R(7,8) 1.5201 estimate D2E/DX2 ! ! R14 R(7,10) 1.0909 estimate D2E/DX2 ! ! R15 R(7,11) 1.0908 estimate D2E/DX2 ! ! R16 R(8,9) 1.2042 estimate D2E/DX2 ! ! R17 R(14,15) 1.3909 estimate D2E/DX2 ! ! R18 R(14,21) 1.0832 estimate D2E/DX2 ! ! R19 R(15,16) 1.3909 estimate D2E/DX2 ! ! R20 R(15,20) 1.0833 estimate D2E/DX2 ! ! R21 R(16,17) 1.3894 estimate D2E/DX2 ! ! R22 R(16,19) 1.0832 estimate D2E/DX2 ! ! R23 R(17,18) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,14) 119.5509 estimate D2E/DX2 ! ! A2 A(2,1,22) 119.975 estimate D2E/DX2 ! ! A3 A(14,1,22) 120.4692 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7639 estimate D2E/DX2 ! ! A5 A(1,2,17) 120.4721 estimate D2E/DX2 ! ! A6 A(3,2,17) 119.7639 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.6277 estimate D2E/DX2 ! ! A8 A(2,3,8) 123.6277 estimate D2E/DX2 ! ! A9 A(4,3,8) 112.7447 estimate D2E/DX2 ! ! A10 A(3,4,5) 125.1502 estimate D2E/DX2 ! ! A11 A(3,4,6) 108.1582 estimate D2E/DX2 ! ! A12 A(5,4,6) 126.6916 estimate D2E/DX2 ! ! A13 A(4,6,7) 105.4688 estimate D2E/DX2 ! ! A14 A(4,6,12) 108.4798 estimate D2E/DX2 ! ! A15 A(4,6,13) 108.3314 estimate D2E/DX2 ! ! A16 A(7,6,12) 113.6439 estimate D2E/DX2 ! ! A17 A(7,6,13) 113.6547 estimate D2E/DX2 ! ! A18 A(12,6,13) 107.0619 estimate D2E/DX2 ! ! A19 A(6,7,8) 105.4688 estimate D2E/DX2 ! ! A20 A(6,7,10) 113.6547 estimate D2E/DX2 ! ! A21 A(6,7,11) 113.6439 estimate D2E/DX2 ! ! A22 A(8,7,10) 108.3314 estimate D2E/DX2 ! ! A23 A(8,7,11) 108.4798 estimate D2E/DX2 ! ! A24 A(10,7,11) 107.0619 estimate D2E/DX2 ! ! A25 A(3,8,7) 108.1582 estimate D2E/DX2 ! ! A26 A(3,8,9) 125.1502 estimate D2E/DX2 ! ! A27 A(7,8,9) 126.6916 estimate D2E/DX2 ! ! A28 A(1,14,15) 120.3209 estimate D2E/DX2 ! ! A29 A(1,14,21) 119.4903 estimate D2E/DX2 ! ! A30 A(15,14,21) 120.1888 estimate D2E/DX2 ! ! A31 A(14,15,16) 119.7829 estimate D2E/DX2 ! ! A32 A(14,15,20) 120.1086 estimate D2E/DX2 ! ! A33 A(16,15,20) 120.1086 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.3209 estimate D2E/DX2 ! ! A35 A(15,16,19) 120.1888 estimate D2E/DX2 ! ! A36 A(17,16,19) 119.4903 estimate D2E/DX2 ! ! A37 A(2,17,16) 119.5509 estimate D2E/DX2 ! ! A38 A(2,17,18) 119.975 estimate D2E/DX2 ! ! A39 A(16,17,18) 120.4692 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -179.8373 estimate D2E/DX2 ! ! D2 D(14,1,2,17) 0.1627 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -0.64 estimate D2E/DX2 ! ! D4 D(22,1,2,17) 179.36 estimate D2E/DX2 ! ! D5 D(2,1,14,15) -0.3267 estimate D2E/DX2 ! ! D6 D(2,1,14,21) 179.7373 estimate D2E/DX2 ! ! D7 D(22,1,14,15) -179.52 estimate D2E/DX2 ! ! D8 D(22,1,14,21) 0.5441 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 Scan ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(17,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(17,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,17,16) 0.1627 estimate D2E/DX2 ! ! D14 D(1,2,17,18) 179.36 estimate D2E/DX2 ! ! D15 D(3,2,17,16) -179.8373 estimate D2E/DX2 ! ! D16 D(3,2,17,18) -0.64 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.0989 estimate D2E/DX2 ! ! D18 D(2,3,4,6) 179.8775 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 179.9011 estimate D2E/DX2 ! ! D20 D(8,3,4,6) -0.1225 estimate D2E/DX2 ! ! D21 D(2,3,8,7) 179.8775 estimate D2E/DX2 ! ! D22 D(2,3,8,9) -0.0989 estimate D2E/DX2 ! ! D23 D(4,3,8,7) -0.1225 estimate D2E/DX2 ! ! D24 D(4,3,8,9) 179.9011 estimate D2E/DX2 ! ! D25 D(3,4,6,7) 0.3103 estimate D2E/DX2 ! ! D26 D(3,4,6,12) 122.3993 estimate D2E/DX2 ! ! D27 D(3,4,6,13) -121.7121 estimate D2E/DX2 ! ! D28 D(5,4,6,7) -179.7137 estimate D2E/DX2 ! ! D29 D(5,4,6,12) -57.6247 estimate D2E/DX2 ! ! D30 D(5,4,6,13) 58.264 estimate D2E/DX2 ! ! D31 D(4,6,7,8) -0.3695 estimate D2E/DX2 ! ! D32 D(4,6,7,10) 118.1519 estimate D2E/DX2 ! ! D33 D(4,6,7,11) -119.0665 estimate D2E/DX2 ! ! D34 D(12,6,7,8) -119.0665 estimate D2E/DX2 ! ! D35 D(12,6,7,10) -0.5452 estimate D2E/DX2 ! ! D36 D(12,6,7,11) 122.2365 estimate D2E/DX2 ! ! D37 D(13,6,7,8) 118.1519 estimate D2E/DX2 ! ! D38 D(13,6,7,10) -123.3268 estimate D2E/DX2 ! ! D39 D(13,6,7,11) -0.5452 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.3103 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.7137 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -121.7121 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 58.264 estimate D2E/DX2 ! ! D44 D(11,7,8,3) 122.3993 estimate D2E/DX2 ! ! D45 D(11,7,8,9) -57.6247 estimate D2E/DX2 ! ! D46 D(1,14,15,16) 0.1646 estimate D2E/DX2 ! ! D47 D(1,14,15,20) -179.8354 estimate D2E/DX2 ! ! D48 D(21,14,15,16) -179.8999 estimate D2E/DX2 ! ! D49 D(21,14,15,20) 0.1001 estimate D2E/DX2 ! ! D50 D(14,15,16,17) 0.1646 estimate D2E/DX2 ! ! D51 D(14,15,16,19) -179.8999 estimate D2E/DX2 ! ! D52 D(20,15,16,17) -179.8354 estimate D2E/DX2 ! ! D53 D(20,15,16,19) 0.1001 estimate D2E/DX2 ! ! D54 D(15,16,17,2) -0.3267 estimate D2E/DX2 ! ! D55 D(15,16,17,18) -179.52 estimate D2E/DX2 ! ! D56 D(19,16,17,2) 179.7373 estimate D2E/DX2 ! ! D57 D(19,16,17,18) 0.5441 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 optimizations in scan= 61 Number of steps in this run= 129 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 1.391991 3 7 0 1.242636 0.000000 2.102617 4 6 0 2.499186 0.000000 1.473154 5 8 0 2.678045 -0.001700 0.282324 6 6 0 3.569648 0.003087 2.552374 7 6 0 2.810342 -0.003087 3.880133 8 6 0 1.337337 0.000000 3.504820 9 8 0 0.401692 0.001700 4.262867 10 1 0 3.006539 -0.884334 4.492439 11 1 0 3.010388 0.870105 4.502555 12 1 0 4.207546 -0.870105 2.409146 13 1 0 4.196875 0.884334 2.410959 14 6 0 -1.208673 0.003431 -0.685256 15 6 0 -2.411639 0.000000 0.012847 16 6 0 -2.403271 -0.003431 1.403676 17 6 0 -1.199724 0.000000 2.097896 18 1 0 -1.190373 -0.010461 3.178899 19 1 0 -3.336248 -0.007750 1.953970 20 1 0 -3.352018 0.000000 -0.524927 21 1 0 -1.207519 0.007750 -1.768431 22 1 0 0.936432 0.010461 -0.540138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391991 0.000000 3 N 2.442365 1.431480 0.000000 4 C 2.901054 2.500503 1.405397 0.000000 5 O 2.692886 2.898843 2.318161 1.204189 0.000000 6 C 4.388281 3.753516 2.370079 1.520070 2.438873 7 C 4.790978 3.753516 2.370079 2.427009 3.600241 8 C 3.751298 2.500503 1.405397 2.340418 3.490269 9 O 4.281752 2.898843 2.318161 3.490269 4.585468 10 H 5.477530 4.408413 3.099137 3.186775 4.314165 11 H 5.485665 4.415329 3.105113 3.193068 4.322134 12 H 4.925902 4.415329 3.105113 2.133461 2.759868 13 H 4.920216 4.408413 3.099137 2.131589 2.760975 14 C 1.389417 2.403302 3.712300 4.290334 4.005349 15 C 2.411673 2.778136 4.209616 5.123348 5.096813 16 C 2.783169 2.403302 3.712300 4.902950 5.203577 17 C 2.416714 1.391991 2.442365 3.751298 4.281752 18 H 3.394480 2.147123 2.660456 4.064790 4.832689 19 H 3.866343 3.383258 4.581303 5.855214 6.242288 20 H 3.392871 3.861425 5.292905 6.182954 6.083858 21 H 2.141381 3.383258 4.581303 4.924185 4.393552 22 H 1.081094 2.147123 2.660456 2.548657 1.926086 6 7 8 9 10 6 C 0.000000 7 C 1.529552 0.000000 8 C 2.427009 1.520070 0.000000 9 O 3.600241 2.438873 1.204189 0.000000 10 H 2.206459 1.090875 2.131589 2.760975 0.000000 11 H 2.206287 1.090822 2.133461 2.759868 1.754472 12 H 1.090822 2.206287 3.193068 4.322134 2.404731 13 H 1.090875 2.206459 3.186775 4.314165 2.979538 14 C 5.771880 6.082377 4.902950 5.203577 6.735330 15 C 6.498076 6.498076 5.123348 5.096813 7.085580 16 C 6.082377 5.771880 4.290334 4.005349 6.291462 17 C 4.790978 4.388281 2.901054 2.692886 4.920216 18 H 4.801095 4.061712 2.548657 1.926086 4.483649 19 H 6.931782 6.441327 4.924185 4.393552 6.887901 20 H 7.574909 7.574909 6.182954 6.083858 8.147838 21 H 6.441327 6.931782 5.855214 6.242288 7.599513 22 H 4.061712 4.801095 4.064790 4.832689 5.514783 11 12 13 14 15 11 H 0.000000 12 H 2.973866 0.000000 13 H 2.404731 1.754472 0.000000 14 C 6.742773 6.298716 6.291462 0.000000 15 C 7.093161 7.093161 7.085580 1.390858 0.000000 16 C 6.298716 6.742773 6.735330 2.406398 1.390858 17 C 4.925902 5.485665 5.477530 2.783169 2.411673 18 H 4.491531 5.519876 5.514783 3.864224 3.393447 19 H 6.895340 7.606554 7.599513 3.390017 2.150098 20 H 8.155543 8.155543 8.147838 2.149336 1.083289 21 H 7.606554 6.895340 6.887901 1.083184 2.150098 22 H 5.519876 4.491531 4.483649 2.150020 3.393447 16 17 18 19 20 16 C 0.000000 17 C 1.389417 0.000000 18 H 2.150020 1.081094 0.000000 19 H 1.083184 2.141381 2.470878 0.000000 20 H 2.149336 3.392871 4.288490 2.478960 0.000000 21 H 3.390017 3.866343 4.947394 4.288123 2.478960 22 H 3.864224 3.394480 4.284271 4.947394 4.288490 21 22 21 H 0.000000 22 H 2.470878 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C2[C2(HCCN),X(C8H8O2)] Deg. of freedom 29 Full point group C2 NOp 2 Rotational constants (GHZ): 1.6182792 0.6395422 0.4609828 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 758.5674142445 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.03D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.885347726 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12933 -19.12932 -14.39355 -10.30889 -10.30887 Alpha occ. eigenvalues -- -10.22751 -10.20959 -10.20935 -10.17599 -10.17587 Alpha occ. eigenvalues -- -10.17463 -10.17094 -10.17093 -1.09458 -1.07644 Alpha occ. eigenvalues -- -0.98254 -0.87078 -0.82820 -0.75450 -0.75178 Alpha occ. eigenvalues -- -0.71423 -0.65221 -0.64582 -0.60098 -0.57230 Alpha occ. eigenvalues -- -0.52536 -0.51376 -0.50607 -0.48753 -0.46751 Alpha occ. eigenvalues -- -0.45440 -0.44914 -0.44191 -0.43753 -0.43647 Alpha occ. eigenvalues -- -0.42726 -0.41997 -0.37942 -0.37452 -0.36963 Alpha occ. eigenvalues -- -0.35822 -0.32879 -0.29551 -0.27396 -0.25985 Alpha occ. eigenvalues -- -0.24716 Alpha virt. eigenvalues -- -0.04114 -0.03531 -0.01633 -0.00781 0.00972 Alpha virt. eigenvalues -- 0.01795 0.02258 0.02466 0.03300 0.03458 Alpha virt. eigenvalues -- 0.04567 0.05691 0.05809 0.06162 0.06723 Alpha virt. eigenvalues -- 0.07293 0.08711 0.08761 0.09102 0.09268 Alpha virt. eigenvalues -- 0.10772 0.10979 0.12868 0.13103 0.13400 Alpha virt. eigenvalues -- 0.13608 0.13918 0.14164 0.14951 0.15113 Alpha virt. eigenvalues -- 0.16149 0.16318 0.16563 0.17374 0.18034 Alpha virt. eigenvalues -- 0.18123 0.18682 0.19318 0.19595 0.20343 Alpha virt. eigenvalues -- 0.20727 0.20803 0.21390 0.21494 0.22760 Alpha virt. eigenvalues -- 0.23029 0.23796 0.23924 0.24258 0.24860 Alpha virt. eigenvalues -- 0.24936 0.25589 0.25881 0.26224 0.27770 Alpha virt. eigenvalues -- 0.28012 0.28297 0.28894 0.29365 0.29383 Alpha virt. eigenvalues -- 0.29755 0.30561 0.31159 0.31196 0.31708 Alpha virt. eigenvalues -- 0.33107 0.33232 0.33846 0.35442 0.36301 Alpha virt. eigenvalues -- 0.36794 0.38054 0.39272 0.39367 0.41876 Alpha virt. eigenvalues -- 0.43988 0.46847 0.47850 0.47943 0.48612 Alpha virt. eigenvalues -- 0.49196 0.50644 0.50665 0.52152 0.52537 Alpha virt. eigenvalues -- 0.52780 0.53043 0.53054 0.54137 0.54233 Alpha virt. eigenvalues -- 0.54365 0.55185 0.56199 0.57821 0.58124 Alpha virt. eigenvalues -- 0.58699 0.61301 0.61704 0.63414 0.64134 Alpha virt. eigenvalues -- 0.64157 0.64436 0.64629 0.65175 0.66268 Alpha virt. eigenvalues -- 0.67994 0.68100 0.69342 0.69805 0.71449 Alpha virt. eigenvalues -- 0.71452 0.72649 0.73578 0.74225 0.75076 Alpha virt. eigenvalues -- 0.76844 0.77179 0.77923 0.78384 0.79880 Alpha virt. eigenvalues -- 0.80280 0.81880 0.82050 0.83458 0.84381 Alpha virt. eigenvalues -- 0.85345 0.85507 0.85833 0.86007 0.88136 Alpha virt. eigenvalues -- 0.89784 0.90194 0.90697 0.93563 0.95607 Alpha virt. eigenvalues -- 0.96399 0.97587 1.00304 1.01530 1.03692 Alpha virt. eigenvalues -- 1.05451 1.05627 1.05700 1.10635 1.11113 Alpha virt. eigenvalues -- 1.11640 1.11777 1.13038 1.15235 1.15613 Alpha virt. eigenvalues -- 1.16071 1.17253 1.19267 1.19414 1.20955 Alpha virt. eigenvalues -- 1.20966 1.22988 1.23552 1.25482 1.26418 Alpha virt. eigenvalues -- 1.26982 1.28034 1.28142 1.30360 1.30572 Alpha virt. eigenvalues -- 1.32196 1.35649 1.35776 1.37970 1.38082 Alpha virt. eigenvalues -- 1.39087 1.42406 1.44383 1.46220 1.47164 Alpha virt. eigenvalues -- 1.48014 1.49059 1.49915 1.51682 1.52024 Alpha virt. eigenvalues -- 1.56334 1.58045 1.58799 1.60470 1.60747 Alpha virt. eigenvalues -- 1.62520 1.63228 1.66133 1.68776 1.69792 Alpha virt. eigenvalues -- 1.71495 1.73854 1.75017 1.75302 1.79236 Alpha virt. eigenvalues -- 1.81177 1.84053 1.84450 1.85219 1.88563 Alpha virt. eigenvalues -- 1.93331 1.93657 1.98848 2.00463 2.01187 Alpha virt. eigenvalues -- 2.04611 2.05878 2.07917 2.08546 2.12097 Alpha virt. eigenvalues -- 2.18422 2.19627 2.22306 2.27578 2.28159 Alpha virt. eigenvalues -- 2.31472 2.32144 2.37096 2.37264 2.37402 Alpha virt. eigenvalues -- 2.40726 2.51125 2.51856 2.56508 2.57697 Alpha virt. eigenvalues -- 2.62124 2.63683 2.64186 2.66658 2.67611 Alpha virt. eigenvalues -- 2.67752 2.69734 2.74558 2.76015 2.76165 Alpha virt. eigenvalues -- 2.78194 2.79396 2.79673 2.83262 2.84036 Alpha virt. eigenvalues -- 2.84329 2.85409 2.85887 2.86620 2.90997 Alpha virt. eigenvalues -- 2.91190 2.96630 2.97850 3.00670 3.06710 Alpha virt. eigenvalues -- 3.08922 3.11075 3.12138 3.14322 3.14424 Alpha virt. eigenvalues -- 3.16142 3.19056 3.23762 3.24774 3.28601 Alpha virt. eigenvalues -- 3.28801 3.28906 3.30087 3.31302 3.31686 Alpha virt. eigenvalues -- 3.32135 3.33468 3.34892 3.36002 3.39228 Alpha virt. eigenvalues -- 3.40276 3.41012 3.44033 3.44328 3.46896 Alpha virt. eigenvalues -- 3.47155 3.49257 3.51641 3.54158 3.56107 Alpha virt. eigenvalues -- 3.56386 3.57383 3.58103 3.58863 3.59292 Alpha virt. eigenvalues -- 3.59299 3.61863 3.62700 3.64807 3.66098 Alpha virt. eigenvalues -- 3.67161 3.67792 3.68261 3.71419 3.76099 Alpha virt. eigenvalues -- 3.76552 3.79526 3.80291 3.80878 3.82623 Alpha virt. eigenvalues -- 3.85942 3.90493 3.92338 3.93464 3.94682 Alpha virt. eigenvalues -- 3.95977 3.97549 3.97979 4.01209 4.12704 Alpha virt. eigenvalues -- 4.13237 4.17310 4.20412 4.27529 4.31925 Alpha virt. eigenvalues -- 4.40338 4.42541 4.55521 4.59912 4.62481 Alpha virt. eigenvalues -- 4.80272 4.84448 5.03045 5.06279 5.09730 Alpha virt. eigenvalues -- 5.09963 5.11673 5.15121 5.29103 5.30385 Alpha virt. eigenvalues -- 5.37922 5.43532 5.84962 5.85520 6.07325 Alpha virt. eigenvalues -- 6.27494 6.79853 6.82680 6.93882 6.94735 Alpha virt. eigenvalues -- 7.03943 7.07154 7.25575 7.26097 7.30227 Alpha virt. eigenvalues -- 7.30601 23.69698 23.90746 23.96789 24.01604 Alpha virt. eigenvalues -- 24.02862 24.09598 24.12424 24.12841 24.16525 Alpha virt. eigenvalues -- 24.29251 35.67644 50.01516 50.08515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.635610 -1.908968 0.023740 -0.090716 0.267829 0.177446 2 C -1.908968 11.975776 -0.282057 -0.024673 -0.451753 -0.288725 3 N 0.023740 -0.282057 6.469779 0.379085 0.069452 -0.037681 4 C -0.090716 -0.024673 0.379085 6.339686 0.375523 -1.854986 5 O 0.267829 -0.451753 0.069452 0.375523 8.135743 0.034579 6 C 0.177446 -0.288725 -0.037681 -1.854986 0.034579 8.290827 7 C -0.122724 -0.288699 -0.037771 1.604653 -0.020203 -2.228838 8 C -0.011120 -0.024612 0.379119 -1.094539 0.010240 1.604599 9 O -0.104964 -0.451774 0.069453 0.010233 0.000842 -0.020199 10 H -0.002993 -0.004205 0.003011 0.002709 0.000057 -0.038858 11 H -0.002911 -0.004076 0.002835 0.002617 0.000033 -0.038273 12 H 0.004888 -0.004074 0.002833 -0.065765 0.001738 0.449279 13 H 0.005189 -0.004202 0.003008 -0.062910 0.001780 0.446261 14 C -1.272151 -0.054933 0.028884 -0.057301 0.136743 0.021747 15 C 0.965510 -1.202359 -0.000449 0.001333 0.005039 0.006753 16 C -2.458044 -0.055054 0.028900 0.028642 0.000696 0.001378 17 C -3.316615 -1.908469 0.023731 -0.011207 -0.104948 -0.122805 18 H -0.012064 -0.123004 0.001992 0.000252 0.000050 -0.000928 19 H -0.007345 0.018191 0.000005 0.000153 -0.000010 0.000110 20 H 0.010941 0.003002 0.000650 -0.000013 0.000020 -0.000025 21 H -0.071981 0.018191 0.000005 0.002502 0.000126 0.000230 22 H 0.508370 -0.123053 0.001997 0.012146 -0.019597 0.005498 7 8 9 10 11 12 1 C -0.122724 -0.011120 -0.104964 -0.002993 -0.002911 0.004888 2 C -0.288699 -0.024612 -0.451774 -0.004205 -0.004076 -0.004074 3 N -0.037771 0.379119 0.069453 0.003011 0.002835 0.002833 4 C 1.604653 -1.094539 0.010233 0.002709 0.002617 -0.065765 5 O -0.020203 0.010240 0.000842 0.000057 0.000033 0.001738 6 C -2.228838 1.604599 -0.020199 -0.038858 -0.038273 0.449279 7 C 8.290780 -1.854913 0.034545 0.446245 0.449259 -0.038281 8 C -1.854913 6.339644 0.375516 -0.062896 -0.065748 0.002623 9 O 0.034545 0.375516 8.135744 0.001780 0.001738 0.000033 10 H 0.446245 -0.062896 0.001780 0.549223 -0.034491 -0.010492 11 H 0.449259 -0.065748 0.001738 -0.034491 0.549004 0.003921 12 H -0.038281 0.002623 0.000033 -0.010492 0.003921 0.548992 13 H -0.038863 0.002714 0.000057 0.004008 -0.010492 -0.034488 14 C 0.001372 0.028684 0.000690 -0.000229 -0.000240 0.000253 15 C 0.006756 0.001331 0.005041 0.000038 0.000041 0.000041 16 C 0.021733 -0.057306 0.136746 0.000289 0.000253 -0.000240 17 C 0.177387 -0.090925 0.267876 0.005192 0.004892 -0.002909 18 H 0.005498 0.012141 -0.019595 0.000004 0.000007 -0.000007 19 H 0.000230 0.002502 0.000126 -0.000000 -0.000000 0.000000 20 H -0.000025 -0.000013 0.000020 0.000000 0.000000 0.000000 21 H 0.000110 0.000153 -0.000010 0.000000 0.000000 -0.000000 22 H -0.000927 0.000250 0.000050 -0.000007 -0.000007 0.000007 13 14 15 16 17 18 1 C 0.005189 -1.272151 0.965510 -2.458044 -3.316615 -0.012064 2 C -0.004202 -0.054933 -1.202359 -0.055054 -1.908469 -0.123004 3 N 0.003008 0.028884 -0.000449 0.028900 0.023731 0.001992 4 C -0.062910 -0.057301 0.001333 0.028642 -0.011207 0.000252 5 O 0.001780 0.136743 0.005039 0.000696 -0.104948 0.000050 6 C 0.446261 0.021747 0.006753 0.001378 -0.122805 -0.000928 7 C -0.038863 0.001372 0.006756 0.021733 0.177387 0.005498 8 C 0.002714 0.028684 0.001331 -0.057306 -0.090925 0.012141 9 O 0.000057 0.000690 0.005041 0.136746 0.267876 -0.019595 10 H 0.004008 -0.000229 0.000038 0.000289 0.005192 0.000004 11 H -0.010492 -0.000240 0.000041 0.000253 0.004892 0.000007 12 H -0.034488 0.000253 0.000041 -0.000240 -0.002909 -0.000007 13 H 0.549211 0.000288 0.000038 -0.000229 -0.002992 -0.000007 14 C 0.000288 8.822416 -0.310067 1.239839 -2.457683 0.001355 15 C 0.000038 -0.310067 5.645679 -0.310060 0.965449 0.024800 16 C -0.000229 1.239839 -0.310060 8.822705 -1.271911 -0.065516 17 C -0.002992 -2.457683 0.965449 -1.271911 13.634783 0.508325 18 H -0.000007 0.001355 0.024800 -0.065516 0.508325 0.518087 19 H 0.000000 0.021382 -0.071622 0.445353 -0.071988 -0.005273 20 H 0.000000 -0.053783 0.418276 -0.053787 0.010946 -0.000360 21 H -0.000000 0.445351 -0.071626 0.021384 -0.007348 0.000097 22 H 0.000004 -0.065496 0.024800 0.001354 -0.012088 -0.000366 19 20 21 22 1 C -0.007345 0.010941 -0.071981 0.508370 2 C 0.018191 0.003002 0.018191 -0.123053 3 N 0.000005 0.000650 0.000005 0.001997 4 C 0.000153 -0.000013 0.002502 0.012146 5 O -0.000010 0.000020 0.000126 -0.019597 6 C 0.000110 -0.000025 0.000230 0.005498 7 C 0.000230 -0.000025 0.000110 -0.000927 8 C 0.002502 -0.000013 0.000153 0.000250 9 O 0.000126 0.000020 -0.000010 0.000050 10 H -0.000000 0.000000 0.000000 -0.000007 11 H -0.000000 0.000000 0.000000 -0.000007 12 H 0.000000 0.000000 -0.000000 0.000007 13 H 0.000000 0.000000 -0.000000 0.000004 14 C 0.021382 -0.053783 0.445351 -0.065496 15 C -0.071622 0.418276 -0.071626 0.024800 16 C 0.445353 -0.053787 0.021384 0.001354 17 C -0.071988 0.010946 -0.007348 -0.012088 18 H -0.005273 -0.000360 0.000097 -0.000366 19 H 0.588018 -0.005656 -0.000451 0.000097 20 H -0.005656 0.592642 -0.005656 -0.000360 21 H -0.000451 -0.005656 0.588017 -0.005273 22 H 0.000097 -0.000360 -0.005273 0.518090 Mulliken charges: 1 1 C -0.216926 2 C 1.189530 3 N -0.130522 4 C 0.502575 5 O -0.443976 6 C -0.407387 7 C -0.407320 8 C 0.502556 9 O -0.443950 10 H 0.141616 11 H 0.141640 12 H 0.141650 13 H 0.141626 14 C -0.477120 15 C -0.104742 16 C -0.477125 17 C -0.216692 18 H 0.154514 19 H 0.086179 20 H 0.083180 21 H 0.086179 22 H 0.154514 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062412 2 C 1.189530 3 N -0.130522 4 C 0.502575 5 O -0.443976 6 C -0.124110 7 C -0.124064 8 C 0.502556 9 O -0.443950 14 C -0.390941 15 C -0.021562 16 C -0.390946 17 C -0.062177 Electronic spatial extent (au): = 3469.0066 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7987 Y= 0.0000 Z= 1.0287 Tot= 2.0721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6202 YY= -76.2081 ZZ= -75.6472 XY= 0.0402 XZ= 15.1577 YZ= -0.0702 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2050 YY= -4.3829 ZZ= -3.8220 XY= 0.0402 XZ= 15.1577 YZ= -0.0702 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -114.3796 YYY= -0.0000 ZZZ= -424.0039 XYY= -30.4628 XXY= -0.0138 XXZ= -73.9923 XZZ= -0.0139 YZZ= -0.1817 YYZ= -123.5018 XYZ= 0.0640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1883.5666 YYYY= -95.4421 ZZZZ= -2752.0336 XXXY= 0.1312 XXXZ= -377.4241 YYYX= -0.1172 YYYZ= 0.2049 ZZZX= -376.5144 ZZZY= -0.5157 XXYY= -347.6569 XXZZ= -582.4991 YYZZ= -416.3512 XXYZ= -0.0748 YYXZ= -150.7238 ZZXY= 0.0954 N-N= 7.585674142445D+02 E-N=-2.897383192856D+03 KE= 5.896739462659D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002574897 0.001255552 -0.011509100 2 6 0.003404730 -0.000000034 0.001943207 3 7 -0.004408229 -0.000000209 -0.002508800 4 6 -0.000279361 -0.000131113 0.008019350 5 8 0.013381214 0.000029786 0.001204747 6 6 -0.000151968 -0.000146632 -0.000114821 7 6 -0.000179208 0.000146571 -0.000074207 8 6 0.006771390 0.000131402 -0.004315349 9 8 0.007816383 -0.000030008 0.010918743 10 1 0.000171050 -0.000093331 -0.000007792 11 1 -0.000018923 0.000060050 0.000042719 12 1 0.000031639 -0.000058996 -0.000037390 13 1 0.000084848 0.000092109 0.000151963 14 6 -0.002331055 -0.000279106 0.003988749 15 6 -0.002509867 -0.000000063 -0.001433729 16 6 0.002255759 0.000279204 -0.004033574 17 6 -0.011226386 -0.001255834 0.003618665 18 1 -0.002885950 0.000545372 -0.007046461 19 1 0.000191176 0.000022949 0.000332307 20 1 -0.000387265 0.000000021 -0.000221488 21 1 0.000383275 -0.000022929 -0.000003182 22 1 -0.007538357 -0.000544761 0.001085445 ------------------------------------------------------------------- Cartesian Forces: Max 0.013381214 RMS 0.003854707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026747906 RMS 0.005712635 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00457 0.00863 0.00961 0.01157 0.01495 Eigenvalues --- 0.01807 0.02198 0.02209 0.02210 0.02212 Eigenvalues --- 0.02216 0.02217 0.02221 0.02221 0.03932 Eigenvalues --- 0.04006 0.05304 0.05644 0.08505 0.08666 Eigenvalues --- 0.08705 0.10809 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22662 Eigenvalues --- 0.23489 0.24788 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28817 0.29343 0.30302 0.34712 Eigenvalues --- 0.34712 0.34718 0.34718 0.35600 0.35612 Eigenvalues --- 0.35612 0.35862 0.35862 0.40777 0.42372 Eigenvalues --- 0.42776 0.42797 0.43739 0.47033 0.47074 Eigenvalues --- 0.47232 0.47420 1.02746 1.027461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23473076D-02 EMin= 4.56935272D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06043840 RMS(Int)= 0.00086873 Iteration 2 RMS(Cart)= 0.00103509 RMS(Int)= 0.00011159 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011159 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63048 0.01233 0.00000 0.02683 0.02695 2.65743 R2 2.62562 0.00138 0.00000 0.00282 0.00282 2.62844 R3 2.04297 -0.00708 0.00000 -0.01908 -0.01908 2.02389 R4 2.70511 0.02675 0.00000 0.06367 0.06367 2.76877 R5 2.63048 0.01234 0.00000 0.02683 0.02695 2.65743 R6 2.65581 0.01505 0.00000 0.03471 0.03494 2.69076 R7 2.65582 0.01503 0.00000 0.03467 0.03490 2.69071 R8 2.27559 0.00080 0.00000 0.00077 0.00077 2.27635 R9 2.87252 -0.00243 0.00000 -0.00861 -0.00869 2.86383 R10 2.89043 -0.00901 0.00000 -0.03288 -0.03317 2.85726 R11 2.06135 0.00007 0.00000 0.00020 0.00020 2.06155 R12 2.06146 0.00010 0.00000 0.00029 0.00029 2.06174 R13 2.87252 -0.00243 0.00000 -0.00863 -0.00870 2.86381 R14 2.06146 0.00010 0.00000 0.00028 0.00028 2.06174 R15 2.06135 0.00007 0.00000 0.00019 0.00019 2.06155 R16 2.27559 0.00080 0.00000 0.00077 0.00077 2.27636 R17 2.62834 -0.00421 0.00000 -0.00994 -0.01006 2.61828 R18 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 R19 2.62834 -0.00422 0.00000 -0.00994 -0.01006 2.61828 R20 2.04712 0.00045 0.00000 0.00121 0.00121 2.04833 R21 2.62562 0.00137 0.00000 0.00282 0.00282 2.62843 R22 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 R23 2.04297 -0.00708 0.00000 -0.01907 -0.01907 2.02390 A1 2.08656 0.00515 0.00000 0.02361 0.02372 2.11027 A2 2.09396 0.00031 0.00000 0.00501 0.00493 2.09889 A3 2.10258 -0.00546 0.00000 -0.02849 -0.02857 2.07401 A4 2.09028 0.00770 0.00000 0.02758 0.02746 2.11773 A5 2.10264 -0.01538 0.00000 -0.05507 -0.05482 2.04781 A6 2.09028 0.00768 0.00000 0.02749 0.02737 2.11764 A7 2.15771 0.00927 0.00000 0.03215 0.03192 2.18963 A8 2.15771 0.00924 0.00000 0.03205 0.03182 2.18953 A9 1.96777 -0.01851 0.00000 -0.06420 -0.06374 1.90402 A10 2.18428 0.01137 0.00000 0.04219 0.04211 2.22640 A11 1.88772 0.00778 0.00000 0.03195 0.03210 1.91982 A12 2.21119 -0.01915 0.00000 -0.07414 -0.07422 2.13697 A13 1.84078 0.00146 0.00000 0.00014 -0.00025 1.84053 A14 1.89333 -0.00050 0.00000 -0.00020 -0.00006 1.89327 A15 1.89074 -0.00041 0.00000 0.00101 0.00113 1.89187 A16 1.98346 -0.00034 0.00000 0.00018 0.00027 1.98373 A17 1.98365 -0.00046 0.00000 -0.00110 -0.00101 1.98264 A18 1.86858 0.00023 0.00000 0.00005 -0.00000 1.86858 A19 1.84078 0.00147 0.00000 0.00016 -0.00022 1.84056 A20 1.98365 -0.00046 0.00000 -0.00109 -0.00099 1.98266 A21 1.98346 -0.00034 0.00000 0.00015 0.00023 1.98369 A22 1.89074 -0.00042 0.00000 0.00100 0.00112 1.89186 A23 1.89333 -0.00050 0.00000 -0.00022 -0.00009 1.89324 A24 1.86858 0.00023 0.00000 0.00009 0.00003 1.86861 A25 1.88772 0.00778 0.00000 0.03195 0.03210 1.91982 A26 2.18428 0.01136 0.00000 0.04216 0.04208 2.22637 A27 2.21119 -0.01914 0.00000 -0.07411 -0.07419 2.13700 A28 2.10000 0.00434 0.00000 0.01487 0.01475 2.11475 A29 2.08550 -0.00256 0.00000 -0.00971 -0.00965 2.07585 A30 2.09769 -0.00178 0.00000 -0.00516 -0.00510 2.09259 A31 2.09061 -0.00359 0.00000 -0.02185 -0.02209 2.06851 A32 2.09629 0.00179 0.00000 0.01093 0.01105 2.10734 A33 2.09629 0.00179 0.00000 0.01092 0.01104 2.10733 A34 2.10000 0.00433 0.00000 0.01486 0.01474 2.11474 A35 2.09769 -0.00177 0.00000 -0.00515 -0.00509 2.09260 A36 2.08550 -0.00256 0.00000 -0.00971 -0.00965 2.07585 A37 2.08656 0.00515 0.00000 0.02362 0.02373 2.11029 A38 2.09396 0.00031 0.00000 0.00499 0.00492 2.09888 A39 2.10258 -0.00546 0.00000 -0.02849 -0.02857 2.07402 D1 -3.13875 -0.00010 0.00000 -0.00285 -0.00281 -3.14156 D2 0.00284 -0.00010 0.00000 -0.00252 -0.00249 0.00035 D3 -0.01117 0.00022 0.00000 0.00700 0.00712 -0.00405 D4 3.13042 0.00022 0.00000 0.00732 0.00744 3.13786 D5 -0.00570 0.00018 0.00000 0.00522 0.00523 -0.00048 D6 3.13701 0.00015 0.00000 0.00408 0.00408 3.14109 D7 -3.13322 -0.00020 0.00000 -0.00495 -0.00483 -3.13804 D8 0.00950 -0.00023 0.00000 -0.00609 -0.00597 0.00352 D9 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00003 0.00000 -0.00041 -0.00042 3.14118 D11 3.14159 -0.00003 0.00000 -0.00032 -0.00033 3.14126 D12 -0.00000 -0.00003 0.00000 -0.00074 -0.00075 -0.00075 D13 0.00284 -0.00010 0.00000 -0.00282 -0.00278 0.00006 D14 3.13042 0.00023 0.00000 0.00707 0.00719 3.13761 D15 -3.13875 -0.00010 0.00000 -0.00249 -0.00246 -3.14122 D16 -0.01117 0.00023 0.00000 0.00740 0.00751 -0.00366 D17 -0.00173 0.00004 0.00000 0.00022 0.00024 -0.00148 D18 3.13946 0.00000 0.00000 -0.00028 -0.00027 3.13918 D19 3.13987 0.00004 0.00000 0.00059 0.00060 3.14047 D20 -0.00214 0.00000 0.00000 0.00009 0.00009 -0.00205 D21 3.13946 0.00000 0.00000 0.00013 0.00012 3.13958 D22 -0.00173 0.00004 0.00000 0.00069 0.00071 -0.00102 D23 -0.00214 0.00000 0.00000 -0.00025 -0.00024 -0.00238 D24 3.13987 0.00004 0.00000 0.00032 0.00035 3.14022 D25 0.00542 0.00001 0.00000 0.00015 0.00015 0.00556 D26 2.13627 0.00017 0.00000 0.00034 0.00030 2.13657 D27 -2.12428 -0.00005 0.00000 0.00084 0.00087 -2.12341 D28 -3.13660 -0.00002 0.00000 -0.00032 -0.00031 -3.13690 D29 -1.00574 0.00014 0.00000 -0.00013 -0.00016 -1.00590 D30 1.01690 -0.00008 0.00000 0.00036 0.00041 1.01731 D31 -0.00645 0.00000 0.00000 -0.00018 -0.00018 -0.00662 D32 2.06214 0.00019 0.00000 0.00054 0.00051 2.06265 D33 -2.07810 -0.00015 0.00000 -0.00010 -0.00005 -2.07815 D34 -2.07810 -0.00015 0.00000 -0.00013 -0.00009 -2.07819 D35 -0.00951 0.00004 0.00000 0.00059 0.00059 -0.00892 D36 2.13343 -0.00030 0.00000 -0.00005 0.00003 2.13346 D37 2.06214 0.00019 0.00000 0.00053 0.00050 2.06263 D38 -2.15246 0.00038 0.00000 0.00125 0.00118 -2.15128 D39 -0.00951 0.00004 0.00000 0.00062 0.00062 -0.00890 D40 0.00542 0.00001 0.00000 0.00034 0.00034 0.00576 D41 -3.13660 -0.00002 0.00000 -0.00020 -0.00018 -3.13677 D42 -2.12428 -0.00005 0.00000 0.00100 0.00103 -2.12324 D43 1.01690 -0.00007 0.00000 0.00046 0.00051 1.01741 D44 2.13627 0.00017 0.00000 0.00049 0.00045 2.13672 D45 -1.00574 0.00014 0.00000 -0.00005 -0.00007 -1.00582 D46 0.00287 -0.00010 0.00000 -0.00273 -0.00270 0.00018 D47 -3.13872 -0.00010 0.00000 -0.00269 -0.00266 -3.14138 D48 -3.13985 -0.00006 0.00000 -0.00159 -0.00154 -3.14139 D49 0.00175 -0.00006 0.00000 -0.00156 -0.00150 0.00025 D50 0.00287 -0.00010 0.00000 -0.00268 -0.00264 0.00024 D51 -3.13985 -0.00006 0.00000 -0.00150 -0.00144 -3.14129 D52 -3.13872 -0.00010 0.00000 -0.00271 -0.00268 -3.14140 D53 0.00175 -0.00006 0.00000 -0.00154 -0.00148 0.00027 D54 -0.00570 0.00018 0.00000 0.00534 0.00535 -0.00036 D55 -3.13322 -0.00020 0.00000 -0.00488 -0.00475 -3.13797 D56 3.13701 0.00015 0.00000 0.00416 0.00416 3.14117 D57 0.00950 -0.00023 0.00000 -0.00605 -0.00594 0.00356 Item Value Threshold Converged? Maximum Force 0.026748 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.252409 0.001800 NO RMS Displacement 0.060494 0.001200 NO Predicted change in Energy=-6.427843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058207 0.001766 -0.025032 2 6 0 -0.019602 0.000098 1.380689 3 7 0 1.252281 -0.000116 2.108041 4 6 0 2.545069 0.001274 1.511258 5 8 0 2.811614 0.001410 0.336524 6 6 0 3.612484 0.003968 2.587024 7 6 0 2.861810 -0.003991 3.899490 8 6 0 1.393373 -0.001262 3.524898 9 8 0 0.515954 -0.001258 4.350239 10 1 0 3.059644 -0.885989 4.510453 11 1 0 3.061125 0.868660 4.523082 12 1 0 4.251064 -0.868663 2.442627 13 1 0 4.239408 0.885969 2.447807 14 6 0 -1.270742 0.001992 -0.706494 15 6 0 -2.476683 0.000020 -0.024282 16 6 0 -2.452981 -0.001985 1.361046 17 6 0 -1.250677 -0.001754 2.060394 18 1 0 -1.275958 -0.006752 3.131084 19 1 0 -3.382650 -0.003835 1.916936 20 1 0 -3.417645 0.000009 -0.562330 21 1 0 -1.263195 0.003775 -1.789655 22 1 0 0.851715 0.006665 -0.589882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406252 0.000000 3 N 2.503474 1.465171 0.000000 4 C 3.022785 2.567992 1.423887 0.000000 5 O 2.892507 3.017626 2.360042 1.204594 0.000000 6 C 4.505198 3.827180 2.408319 1.515473 2.388755 7 C 4.891666 3.827128 2.408295 2.409150 3.563324 8 C 3.835243 2.567904 1.423865 2.319732 3.489577 9 O 4.412784 3.017457 2.360006 3.489574 4.623848 10 H 5.574920 4.479099 3.134153 3.169731 4.274422 11 H 5.582747 4.485522 3.139922 3.176437 4.282714 12 H 5.041507 4.485648 3.139908 2.129474 2.695313 13 H 5.036491 4.479137 3.134249 2.128520 2.697880 14 C 1.390911 2.433452 3.779849 4.413483 4.213492 15 C 2.418477 2.830405 4.295576 5.251274 5.300591 16 C 2.766979 2.433460 3.779811 5.000308 5.363359 17 C 2.402290 1.406254 2.503412 3.835264 4.412930 18 H 3.382907 2.154614 2.727389 4.150198 4.951553 19 H 3.850090 3.405535 4.638871 5.941586 6.392702 20 H 3.402134 3.914335 5.379506 6.312980 6.293775 21 H 2.136796 3.405528 4.638930 5.039733 4.596163 22 H 1.070998 2.154620 2.727507 2.698567 2.167824 6 7 8 9 10 6 C 0.000000 7 C 1.511999 0.000000 8 C 2.409168 1.515465 0.000000 9 O 3.563348 2.388770 1.204596 0.000000 10 H 2.190259 1.091025 2.128502 2.697921 0.000000 11 H 2.190892 1.090923 2.129444 2.695278 1.754695 12 H 1.090926 2.190920 3.176491 4.282805 2.386564 13 H 1.091028 2.190248 3.169735 4.274403 2.964151 14 C 5.890090 6.188142 5.000220 5.363100 6.837931 15 C 6.625473 6.625369 5.251097 5.300218 7.211086 16 C 6.188128 5.889882 4.413241 4.213057 6.410092 17 C 4.891596 4.504978 3.022544 2.892123 5.036222 18 H 4.918636 4.208513 2.698230 2.167329 4.633914 19 H 7.027160 6.551626 5.039439 4.595659 7.000549 20 H 7.703321 7.703207 6.312790 6.293372 8.274865 21 H 6.551914 7.027240 5.941537 6.392472 7.692203 22 H 4.208871 4.918847 4.150286 4.951524 5.628962 11 12 13 14 15 11 H 0.000000 12 H 2.960158 0.000000 13 H 2.386507 1.754678 0.000000 14 C 6.845775 6.416022 6.410365 0.000000 15 C 7.218058 7.218229 7.211242 1.385536 0.000000 16 C 6.415751 6.845814 6.837952 2.381686 1.385533 17 C 5.041239 5.582722 5.574870 2.766964 2.418464 18 H 4.638350 5.636030 5.628772 3.837592 3.376111 19 H 7.005389 7.700511 7.692161 3.367874 2.142223 20 H 8.281933 8.282116 8.275041 2.151739 1.083930 21 H 7.700547 7.005742 7.000928 1.083189 2.142220 22 H 5.636216 4.638738 4.634350 2.125663 3.376119 16 17 18 19 20 16 C 0.000000 17 C 1.390907 0.000000 18 H 2.125663 1.071000 0.000000 19 H 1.083190 2.136795 2.431526 0.000000 20 H 2.151733 3.402122 4.269447 2.479516 0.000000 21 H 3.367869 3.850074 4.920768 4.269774 2.479515 22 H 3.837605 3.382911 4.286346 4.920782 4.269454 21 22 21 H 0.000000 22 H 2.431524 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6149502 0.6045278 0.4422594 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 749.4224035431 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.16D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.025606 0.001693 0.014585 Rot= 1.000000 -0.000318 0.000002 -0.000181 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.887058173 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003154336 0.000328545 0.003988955 2 6 -0.000536493 -0.000035335 -0.000309297 3 7 -0.002576522 0.000026136 -0.001466668 4 6 0.002418615 0.000032861 -0.002534270 5 8 -0.007657978 -0.000018291 -0.003191648 6 6 0.000279690 -0.000013966 0.000699401 7 6 0.000743126 0.000015379 -0.000108118 8 6 -0.000953331 -0.000044147 0.003358042 9 8 -0.006621773 0.000020393 -0.004967818 10 1 -0.001144465 0.000120073 0.000263084 11 1 -0.001194067 -0.000124503 0.000268943 12 1 -0.000374249 0.000123983 -0.001163789 13 1 -0.000352508 -0.000121420 -0.001120855 14 6 0.001664552 -0.000033648 0.000227320 15 6 -0.000972004 -0.000000926 -0.000555306 16 6 0.001039880 0.000036139 0.001316563 17 6 0.005028473 -0.000311572 0.000696739 18 1 0.001277712 0.000162212 0.004821271 19 1 0.000427131 -0.000012206 0.001039471 20 1 0.000425422 0.000000169 0.000242362 21 1 0.001113035 0.000011918 -0.000159329 22 1 0.004811419 -0.000161795 -0.001345053 ------------------------------------------------------------------- Cartesian Forces: Max 0.007657978 RMS 0.002093731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020079863 RMS 0.003651771 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.71D-03 DEPred=-6.43D-03 R= 2.66D-01 Trust test= 2.66D-01 RLast= 2.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00912 0.01010 0.01131 0.01486 Eigenvalues --- 0.01791 0.02198 0.02208 0.02210 0.02211 Eigenvalues --- 0.02216 0.02217 0.02221 0.02221 0.03944 Eigenvalues --- 0.03975 0.05306 0.05645 0.08486 0.08661 Eigenvalues --- 0.08697 0.10817 0.15950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.21932 0.22000 0.22656 Eigenvalues --- 0.23770 0.24847 0.25000 0.25000 0.25000 Eigenvalues --- 0.27930 0.29325 0.30276 0.31438 0.34712 Eigenvalues --- 0.34712 0.34718 0.34718 0.35600 0.35612 Eigenvalues --- 0.35612 0.35862 0.36239 0.41758 0.42648 Eigenvalues --- 0.42751 0.43633 0.46953 0.47037 0.47234 Eigenvalues --- 0.47309 0.56869 1.02746 1.027611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01383355D-04 EMin= 4.58542218D-03 Quartic linear search produced a step of -0.42893. Iteration 1 RMS(Cart)= 0.02712654 RMS(Int)= 0.00014951 Iteration 2 RMS(Cart)= 0.00017839 RMS(Int)= 0.00002901 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002901 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65743 -0.00641 -0.01156 0.00263 -0.00895 2.64848 R2 2.62844 -0.00211 -0.00121 -0.00140 -0.00261 2.62583 R3 2.02389 0.00480 0.00818 0.00015 0.00833 2.03223 R4 2.76877 -0.02008 -0.02731 -0.00278 -0.03009 2.73868 R5 2.65743 -0.00640 -0.01156 0.00264 -0.00894 2.64849 R6 2.69076 -0.00771 -0.01499 0.00342 -0.01164 2.67912 R7 2.69071 -0.00770 -0.01497 0.00341 -0.01162 2.67909 R8 2.27635 0.00142 -0.00033 0.00111 0.00078 2.27713 R9 2.86383 0.00039 0.00373 -0.00225 0.00150 2.86533 R10 2.85726 0.00688 0.01423 0.00199 0.01630 2.87356 R11 2.06155 -0.00016 -0.00008 -0.00019 -0.00028 2.06127 R12 2.06174 -0.00016 -0.00012 -0.00015 -0.00027 2.06147 R13 2.86381 0.00039 0.00373 -0.00225 0.00150 2.86531 R14 2.06174 -0.00016 -0.00012 -0.00015 -0.00027 2.06147 R15 2.06155 -0.00016 -0.00008 -0.00019 -0.00028 2.06127 R16 2.27636 0.00142 -0.00033 0.00111 0.00078 2.27714 R17 2.61828 0.00375 0.00431 0.00092 0.00526 2.62354 R18 2.04693 0.00017 -0.00000 0.00027 0.00027 2.04720 R19 2.61828 0.00375 0.00432 0.00092 0.00526 2.62354 R20 2.04833 -0.00049 -0.00052 -0.00031 -0.00083 2.04750 R21 2.62843 -0.00211 -0.00121 -0.00140 -0.00261 2.62583 R22 2.04693 0.00017 -0.00000 0.00027 0.00027 2.04720 R23 2.02390 0.00479 0.00818 0.00014 0.00832 2.03222 A1 2.11027 -0.00466 -0.01017 -0.00374 -0.01394 2.09633 A2 2.09889 0.00092 -0.00212 0.00247 0.00037 2.09926 A3 2.07401 0.00374 0.01225 0.00128 0.01355 2.08756 A4 2.11773 -0.00544 -0.01178 -0.00169 -0.01344 2.10429 A5 2.04781 0.01083 0.02352 0.00330 0.02676 2.07457 A6 2.11764 -0.00539 -0.01174 -0.00160 -0.01332 2.10432 A7 2.18963 -0.00529 -0.01369 0.00089 -0.01274 2.17690 A8 2.18953 -0.00523 -0.01365 0.00100 -0.01258 2.17695 A9 1.90402 0.01052 0.02734 -0.00190 0.02532 1.92934 A10 2.22640 -0.00696 -0.01806 0.00012 -0.01792 2.20848 A11 1.91982 -0.00468 -0.01377 0.00062 -0.01319 1.90663 A12 2.13697 0.01164 0.03183 -0.00074 0.03111 2.16808 A13 1.84053 -0.00058 0.00011 0.00032 0.00054 1.84107 A14 1.89327 -0.00049 0.00003 -0.00547 -0.00548 1.88779 A15 1.89187 -0.00047 -0.00049 -0.00516 -0.00569 1.88618 A16 1.98373 0.00086 -0.00012 0.00478 0.00463 1.98836 A17 1.98264 0.00082 0.00043 0.00418 0.00458 1.98722 A18 1.86858 -0.00025 0.00000 0.00034 0.00031 1.86889 A19 1.84056 -0.00058 0.00009 0.00034 0.00054 1.84110 A20 1.98266 0.00081 0.00042 0.00418 0.00457 1.98723 A21 1.98369 0.00086 -0.00010 0.00477 0.00464 1.98833 A22 1.89186 -0.00047 -0.00048 -0.00517 -0.00569 1.88617 A23 1.89324 -0.00049 0.00004 -0.00548 -0.00548 1.88776 A24 1.86861 -0.00025 -0.00001 0.00035 0.00030 1.86892 A25 1.91982 -0.00468 -0.01377 0.00062 -0.01320 1.90662 A26 2.22637 -0.00694 -0.01805 0.00016 -0.01787 2.20850 A27 2.13700 0.01162 0.03182 -0.00078 0.03106 2.16806 A28 2.11475 -0.00133 -0.00633 0.00341 -0.00289 2.11186 A29 2.07585 -0.00047 0.00414 -0.00653 -0.00240 2.07345 A30 2.09259 0.00180 0.00219 0.00312 0.00529 2.09788 A31 2.06851 0.00116 0.00948 -0.00263 0.00689 2.07541 A32 2.10734 -0.00058 -0.00474 0.00131 -0.00345 2.10389 A33 2.10733 -0.00058 -0.00474 0.00132 -0.00344 2.10389 A34 2.11474 -0.00133 -0.00632 0.00342 -0.00288 2.11185 A35 2.09260 0.00180 0.00218 0.00312 0.00529 2.09788 A36 2.07585 -0.00047 0.00414 -0.00653 -0.00240 2.07345 A37 2.11029 -0.00467 -0.01018 -0.00375 -0.01395 2.09634 A38 2.09888 0.00093 -0.00211 0.00248 0.00038 2.09926 A39 2.07402 0.00374 0.01225 0.00127 0.01354 2.08756 D1 -3.14156 -0.00001 0.00120 0.00068 0.00187 -3.13969 D2 0.00035 -0.00001 0.00107 0.00034 0.00139 0.00174 D3 -0.00405 0.00009 -0.00305 0.00023 -0.00285 -0.00691 D4 3.13786 0.00009 -0.00319 -0.00011 -0.00333 3.13453 D5 -0.00048 0.00002 -0.00224 -0.00095 -0.00319 -0.00366 D6 3.14109 0.00002 -0.00175 -0.00054 -0.00229 3.13880 D7 -3.13804 -0.00007 0.00207 -0.00050 0.00154 -3.13650 D8 0.00352 -0.00007 0.00256 -0.00010 0.00244 0.00596 D9 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D10 3.14118 0.00000 0.00018 0.00046 0.00064 -3.14137 D11 3.14126 0.00000 0.00014 0.00035 0.00049 -3.14143 D12 -0.00075 0.00001 0.00032 0.00082 0.00113 0.00039 D13 0.00006 -0.00001 0.00119 0.00064 0.00183 0.00189 D14 3.13761 0.00009 -0.00308 0.00016 -0.00295 3.13467 D15 -3.14122 -0.00001 0.00106 0.00031 0.00135 -3.13987 D16 -0.00366 0.00009 -0.00322 -0.00018 -0.00343 -0.00709 D17 -0.00148 -0.00001 -0.00010 -0.00006 -0.00016 -0.00164 D18 3.13918 0.00000 0.00012 0.00042 0.00054 3.13972 D19 3.14047 -0.00001 -0.00026 -0.00046 -0.00072 3.13975 D20 -0.00205 0.00000 -0.00004 0.00002 -0.00001 -0.00206 D21 3.13958 -0.00000 -0.00005 0.00004 -0.00001 3.13957 D22 -0.00102 -0.00001 -0.00030 -0.00055 -0.00085 -0.00187 D23 -0.00238 0.00000 0.00010 0.00044 0.00055 -0.00183 D24 3.14022 -0.00001 -0.00015 -0.00015 -0.00029 3.13992 D25 0.00556 -0.00001 -0.00006 -0.00047 -0.00054 0.00502 D26 2.13657 0.00041 -0.00013 0.00243 0.00230 2.13887 D27 -2.12341 -0.00040 -0.00037 -0.00284 -0.00321 -2.12662 D28 -3.13690 -0.00002 0.00013 -0.00002 0.00012 -3.13679 D29 -1.00590 0.00041 0.00007 0.00288 0.00295 -1.00295 D30 1.01731 -0.00040 -0.00018 -0.00238 -0.00256 1.01475 D31 -0.00662 0.00000 0.00008 0.00070 0.00078 -0.00585 D32 2.06265 -0.00050 -0.00022 -0.00310 -0.00331 2.05934 D33 -2.07815 0.00051 0.00002 0.00454 0.00456 -2.07359 D34 -2.07819 0.00051 0.00004 0.00454 0.00458 -2.07362 D35 -0.00892 0.00001 -0.00025 0.00074 0.00049 -0.00844 D36 2.13346 0.00101 -0.00001 0.00838 0.00836 2.14182 D37 2.06263 -0.00049 -0.00021 -0.00310 -0.00331 2.05933 D38 -2.15128 -0.00099 -0.00051 -0.00690 -0.00739 -2.15867 D39 -0.00890 0.00001 -0.00027 0.00075 0.00048 -0.00842 D40 0.00576 -0.00002 -0.00015 -0.00073 -0.00087 0.00489 D41 -3.13677 -0.00002 0.00008 -0.00017 -0.00009 -3.13686 D42 -2.12324 -0.00040 -0.00044 -0.00309 -0.00354 -2.12678 D43 1.01741 -0.00040 -0.00022 -0.00254 -0.00275 1.01466 D44 2.13672 0.00041 -0.00019 0.00217 0.00198 2.13870 D45 -1.00582 0.00041 0.00003 0.00273 0.00276 -1.00305 D46 0.00018 -0.00001 0.00116 0.00054 0.00169 0.00187 D47 -3.14138 -0.00001 0.00114 0.00049 0.00163 -3.13975 D48 -3.14139 -0.00001 0.00066 0.00013 0.00078 -3.14060 D49 0.00025 -0.00001 0.00064 0.00008 0.00072 0.00096 D50 0.00024 -0.00001 0.00113 0.00046 0.00159 0.00182 D51 -3.14129 -0.00001 0.00062 0.00002 0.00063 -3.14066 D52 -3.14140 -0.00001 0.00115 0.00051 0.00166 -3.13974 D53 0.00027 -0.00001 0.00064 0.00007 0.00070 0.00096 D54 -0.00036 0.00002 -0.00229 -0.00106 -0.00336 -0.00371 D55 -3.13797 -0.00007 0.00204 -0.00059 0.00142 -3.13655 D56 3.14117 0.00002 -0.00178 -0.00063 -0.00241 3.13876 D57 0.00356 -0.00007 0.00255 -0.00016 0.00237 0.00592 Item Value Threshold Converged? Maximum Force 0.020080 0.000450 NO RMS Force 0.003667 0.000300 NO Maximum Displacement 0.103688 0.001800 NO RMS Displacement 0.027154 0.001200 NO Predicted change in Energy=-1.510186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030964 0.000744 -0.015826 2 6 0 -0.011330 -0.000053 1.385552 3 7 0 1.246727 0.000046 2.105002 4 6 0 2.526252 0.000922 1.494454 5 8 0 2.756745 0.000108 0.311696 6 6 0 3.593737 0.003413 2.571270 7 6 0 2.838880 -0.003402 3.891285 8 6 0 1.369444 -0.000978 3.517395 9 8 0 0.466993 -0.000255 4.315914 10 1 0 3.030504 -0.884932 4.504643 11 1 0 3.032208 0.869690 4.515886 12 1 0 4.230169 -0.869635 2.421135 13 1 0 4.219506 0.884974 2.425352 14 6 0 -1.242629 0.002929 -0.696013 15 6 0 -2.448673 -0.000004 -0.008355 16 6 0 -2.429803 -0.002918 1.379829 17 6 0 -1.229137 -0.000754 2.079247 18 1 0 -1.240628 -0.007806 3.154566 19 1 0 -3.358604 -0.006110 1.937436 20 1 0 -3.389216 0.000008 -0.546251 21 1 0 -1.233010 0.006161 -1.779296 22 1 0 0.890030 0.007854 -0.571003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401515 0.000000 3 N 2.475965 1.449247 0.000000 4 C 2.969899 2.539919 1.417729 0.000000 5 O 2.806883 2.969075 2.344377 1.205008 0.000000 6 C 4.453260 3.795056 2.392880 1.516266 2.409614 7 C 4.847838 3.795050 2.392858 2.417137 3.580533 8 C 3.800631 2.539940 1.417715 2.330344 3.493010 9 O 4.360267 2.969143 2.344379 3.493020 4.612670 10 H 5.530972 4.445728 3.118225 3.178089 4.294071 11 H 5.538456 4.451805 3.123553 3.184306 4.302008 12 H 4.985338 4.451844 3.123654 2.126015 2.716093 13 H 4.980734 4.445721 3.118195 2.124906 2.718492 14 C 1.389529 2.418475 3.747344 4.359199 4.124376 15 C 2.417721 2.807778 4.257025 5.196953 5.215248 16 C 2.775300 2.418481 3.747366 4.957382 5.295394 17 C 2.413493 1.401522 2.475997 3.800649 4.360217 18 H 3.393338 2.154215 2.699736 4.116483 4.905198 19 H 3.858557 3.392470 4.608382 5.901510 6.327761 20 H 3.399883 3.891269 5.340515 6.257575 6.205555 21 H 2.134191 3.392463 4.608352 4.984929 4.504490 22 H 1.075408 2.154210 2.699685 2.635030 2.064908 6 7 8 9 10 6 C 0.000000 7 C 1.520623 0.000000 8 C 2.417158 1.516259 0.000000 9 O 3.580548 2.409599 1.205010 0.000000 10 H 2.200982 1.090882 2.124889 2.718429 0.000000 11 H 2.201655 1.090776 2.125989 2.716085 1.754660 12 H 1.090779 2.201677 3.184352 4.302034 2.404254 13 H 1.090885 2.200977 3.178101 4.294090 2.978212 14 C 5.836572 6.140200 4.957394 5.295492 6.789314 15 C 6.570023 6.570040 5.197012 5.215401 7.153435 16 C 6.140244 5.836645 4.359297 4.124564 6.352744 17 C 4.847908 4.453341 2.969999 2.807051 4.980849 18 H 4.869439 4.145498 2.635179 2.065128 4.564496 19 H 6.981181 6.498180 4.985052 4.504707 6.941439 20 H 7.647259 7.647281 6.257641 6.205723 8.216292 21 H 6.498070 6.981108 5.901505 6.327846 7.645881 22 H 4.145351 4.869308 4.116421 4.905200 5.580402 11 12 13 14 15 11 H 0.000000 12 H 2.974617 0.000000 13 H 2.404214 1.754646 0.000000 14 C 6.796278 6.358419 6.352625 0.000000 15 C 7.159971 7.160001 7.153372 1.388318 0.000000 16 C 6.358448 6.796377 6.789314 2.391346 1.388315 17 C 4.985372 5.538579 5.531005 2.775296 2.417716 18 H 4.569498 5.586616 5.580490 3.850595 3.385780 19 H 6.946791 7.653046 7.645904 3.378237 2.148049 20 H 8.222910 8.222936 8.216218 2.151807 1.083491 21 H 7.652913 6.946723 6.941276 1.083331 2.148048 22 H 5.586424 4.569399 4.564307 2.136325 3.385790 16 17 18 19 20 16 C 0.000000 17 C 1.389529 0.000000 18 H 2.136318 1.075404 0.000000 19 H 1.083332 2.134191 2.442792 0.000000 20 H 2.151805 3.399880 4.279315 2.483883 0.000000 21 H 3.378235 3.858551 4.933888 4.281635 2.483881 22 H 3.850604 3.393341 4.291831 4.933898 4.279324 21 22 21 H 0.000000 22 H 2.442800 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129512 0.6196907 0.4501649 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.1234863619 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.010302 -0.000669 -0.005806 Rot= 1.000000 0.000119 -0.000003 0.000069 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.888800858 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266907 0.000744677 -0.000135373 2 6 0.001562068 0.000016672 0.000891089 3 7 -0.001913456 -0.000014301 -0.001087300 4 6 -0.000446956 -0.000085777 0.001147628 5 8 0.000115742 0.000031469 -0.000192263 6 6 -0.000327069 0.000021587 0.000362228 7 6 0.000147434 -0.000022529 -0.000464345 8 6 0.000763680 0.000096274 -0.000971196 9 8 -0.000122439 -0.000033781 0.000187525 10 1 0.000052505 -0.000012025 0.000021255 11 1 -0.000011570 0.000019235 0.000019473 12 1 0.000011404 -0.000018813 -0.000018335 13 1 0.000047262 0.000011187 0.000034016 14 6 -0.000196028 -0.000182719 0.000623904 15 6 -0.000571858 0.000001167 -0.000327668 16 6 0.000438404 0.000180256 -0.000483561 17 6 0.000026019 -0.000751487 0.000299511 18 1 0.000023628 0.000313095 -0.000111455 19 1 0.000000385 0.000008643 0.000177329 20 1 0.000074228 -0.000000175 0.000042428 21 1 0.000153097 -0.000008370 -0.000089792 22 1 -0.000093386 -0.000314284 0.000074904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913456 RMS 0.000471513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938602 RMS 0.000241190 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-03 DEPred=-1.51D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 5.0454D-01 2.7271D-01 Trust test= 1.15D+00 RLast= 9.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00892 0.00989 0.01141 0.01490 Eigenvalues --- 0.01799 0.02198 0.02209 0.02210 0.02211 Eigenvalues --- 0.02216 0.02217 0.02221 0.02221 0.03942 Eigenvalues --- 0.03982 0.05261 0.05608 0.08503 0.08706 Eigenvalues --- 0.08764 0.10808 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.21880 0.22000 0.22658 Eigenvalues --- 0.23744 0.24848 0.25000 0.25000 0.25000 Eigenvalues --- 0.27643 0.29334 0.30274 0.31672 0.34712 Eigenvalues --- 0.34713 0.34718 0.34719 0.35599 0.35611 Eigenvalues --- 0.35612 0.35862 0.36375 0.41510 0.42629 Eigenvalues --- 0.42720 0.43677 0.46919 0.47035 0.47185 Eigenvalues --- 0.47233 0.51599 1.02709 1.027461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.05117689D-05 EMin= 4.57817522D-03 Quartic linear search produced a step of 0.00093. Iteration 1 RMS(Cart)= 0.00223814 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64848 -0.00014 -0.00001 -0.00029 -0.00030 2.64818 R2 2.62583 0.00006 -0.00000 0.00012 0.00012 2.62595 R3 2.03223 -0.00012 0.00001 -0.00033 -0.00032 2.03190 R4 2.73868 -0.00194 -0.00003 -0.00481 -0.00484 2.73384 R5 2.64849 -0.00015 -0.00001 -0.00031 -0.00032 2.64818 R6 2.67912 -0.00046 -0.00001 -0.00107 -0.00108 2.67804 R7 2.67909 -0.00048 -0.00001 -0.00111 -0.00112 2.67797 R8 2.27713 0.00021 0.00000 0.00022 0.00022 2.27735 R9 2.86533 -0.00013 0.00000 -0.00043 -0.00043 2.86490 R10 2.87356 -0.00079 0.00002 -0.00258 -0.00257 2.87099 R11 2.06127 0.00002 -0.00000 0.00007 0.00007 2.06134 R12 2.06147 0.00003 -0.00000 0.00009 0.00009 2.06156 R13 2.86531 -0.00013 0.00000 -0.00044 -0.00044 2.86488 R14 2.06147 0.00003 -0.00000 0.00009 0.00009 2.06156 R15 2.06127 0.00002 -0.00000 0.00007 0.00007 2.06134 R16 2.27714 0.00022 0.00000 0.00022 0.00022 2.27736 R17 2.62354 -0.00005 0.00000 -0.00007 -0.00007 2.62347 R18 2.04720 0.00009 0.00000 0.00026 0.00026 2.04746 R19 2.62354 -0.00005 0.00000 -0.00008 -0.00007 2.62346 R20 2.04750 -0.00009 -0.00000 -0.00024 -0.00024 2.04726 R21 2.62583 0.00006 -0.00000 0.00011 0.00011 2.62594 R22 2.04720 0.00009 0.00000 0.00026 0.00026 2.04746 R23 2.03222 -0.00011 0.00001 -0.00031 -0.00030 2.03191 A1 2.09633 -0.00005 -0.00001 -0.00030 -0.00032 2.09601 A2 2.09926 0.00001 0.00000 0.00008 0.00007 2.09932 A3 2.08756 0.00004 0.00001 0.00029 0.00029 2.08785 A4 2.10429 0.00005 -0.00001 0.00022 0.00020 2.10449 A5 2.07457 -0.00004 0.00002 -0.00018 -0.00015 2.07443 A6 2.10432 -0.00001 -0.00001 -0.00004 -0.00006 2.10427 A7 2.17690 0.00030 -0.00001 0.00126 0.00124 2.17814 A8 2.17695 0.00023 -0.00001 0.00098 0.00097 2.17792 A9 1.92934 -0.00053 0.00002 -0.00224 -0.00222 1.92713 A10 2.20848 -0.00011 -0.00002 -0.00044 -0.00045 2.20802 A11 1.90663 0.00039 -0.00001 0.00154 0.00153 1.90816 A12 2.16808 -0.00028 0.00003 -0.00110 -0.00108 2.16701 A13 1.84107 -0.00013 0.00000 -0.00043 -0.00043 1.84064 A14 1.88779 0.00004 -0.00001 -0.00017 -0.00017 1.88762 A15 1.88618 0.00007 -0.00001 0.00053 0.00052 1.88671 A16 1.98836 0.00004 0.00000 0.00015 0.00016 1.98852 A17 1.98722 0.00001 0.00000 -0.00002 -0.00002 1.98720 A18 1.86889 -0.00002 0.00000 -0.00005 -0.00005 1.86884 A19 1.84110 -0.00013 0.00000 -0.00044 -0.00044 1.84066 A20 1.98723 0.00001 0.00000 -0.00004 -0.00004 1.98720 A21 1.98833 0.00004 0.00000 0.00017 0.00018 1.98851 A22 1.88617 0.00007 -0.00001 0.00052 0.00052 1.88669 A23 1.88776 0.00004 -0.00001 -0.00016 -0.00017 1.88760 A24 1.86892 -0.00002 0.00000 -0.00003 -0.00003 1.86889 A25 1.90662 0.00040 -0.00001 0.00157 0.00155 1.90818 A26 2.20850 -0.00013 -0.00002 -0.00053 -0.00054 2.20795 A27 2.16806 -0.00027 0.00003 -0.00104 -0.00101 2.16705 A28 2.11186 0.00029 -0.00000 0.00138 0.00138 2.11324 A29 2.07345 -0.00030 -0.00000 -0.00171 -0.00171 2.07174 A30 2.09788 0.00001 0.00000 0.00032 0.00033 2.09821 A31 2.07541 -0.00044 0.00001 -0.00198 -0.00197 2.07344 A32 2.10389 0.00022 -0.00000 0.00099 0.00099 2.10488 A33 2.10389 0.00022 -0.00000 0.00099 0.00098 2.10487 A34 2.11185 0.00029 -0.00000 0.00137 0.00137 2.11322 A35 2.09788 0.00001 0.00000 0.00033 0.00034 2.09822 A36 2.07345 -0.00030 -0.00000 -0.00170 -0.00170 2.07174 A37 2.09634 -0.00005 -0.00001 -0.00028 -0.00030 2.09604 A38 2.09926 0.00000 0.00000 0.00003 0.00001 2.09927 A39 2.08756 0.00005 0.00001 0.00032 0.00032 2.08788 D1 -3.13969 -0.00006 0.00000 -0.00259 -0.00258 3.14091 D2 0.00174 -0.00006 0.00000 -0.00254 -0.00254 -0.00079 D3 -0.00691 0.00016 -0.00000 0.00724 0.00724 0.00034 D4 3.13453 0.00016 -0.00000 0.00729 0.00729 -3.14137 D5 -0.00366 0.00011 -0.00000 0.00519 0.00519 0.00152 D6 3.13880 0.00009 -0.00000 0.00391 0.00391 -3.14048 D7 -3.13650 -0.00010 0.00000 -0.00458 -0.00457 -3.14108 D8 0.00596 -0.00013 0.00000 -0.00586 -0.00585 0.00011 D9 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 D10 -3.14137 0.00001 0.00000 0.00007 0.00007 -3.14129 D11 -3.14143 0.00000 0.00000 -0.00005 -0.00005 -3.14148 D12 0.00039 0.00000 0.00000 0.00003 0.00003 0.00042 D13 0.00189 -0.00006 0.00000 -0.00257 -0.00256 -0.00068 D14 3.13467 0.00016 -0.00000 0.00723 0.00723 -3.14129 D15 -3.13987 -0.00005 0.00000 -0.00252 -0.00252 3.14080 D16 -0.00709 0.00016 -0.00000 0.00728 0.00727 0.00019 D17 -0.00164 0.00002 -0.00000 0.00131 0.00131 -0.00033 D18 3.13972 -0.00000 0.00000 -0.00001 -0.00000 3.13972 D19 3.13975 0.00002 -0.00000 0.00124 0.00124 3.14100 D20 -0.00206 -0.00000 -0.00000 -0.00007 -0.00007 -0.00213 D21 3.13957 -0.00000 -0.00000 -0.00019 -0.00019 3.13938 D22 -0.00187 0.00002 -0.00000 0.00131 0.00131 -0.00055 D23 -0.00183 -0.00001 0.00000 -0.00012 -0.00012 -0.00195 D24 3.13992 0.00002 -0.00000 0.00138 0.00138 3.14130 D25 0.00502 0.00001 -0.00000 0.00023 0.00023 0.00526 D26 2.13887 0.00000 0.00000 0.00008 0.00009 2.13895 D27 -2.12662 0.00003 -0.00000 0.00022 0.00021 -2.12641 D28 -3.13679 -0.00001 0.00000 -0.00104 -0.00104 -3.13783 D29 -1.00295 -0.00002 0.00000 -0.00119 -0.00119 -1.00413 D30 1.01475 0.00001 -0.00000 -0.00106 -0.00106 1.01369 D31 -0.00585 -0.00001 0.00000 -0.00028 -0.00028 -0.00613 D32 2.05934 -0.00000 -0.00000 0.00004 0.00004 2.05938 D33 -2.07359 0.00001 0.00000 0.00011 0.00011 -2.07348 D34 -2.07362 0.00001 0.00000 0.00011 0.00012 -2.07350 D35 -0.00844 0.00002 0.00000 0.00044 0.00044 -0.00800 D36 2.14182 0.00003 0.00001 0.00050 0.00051 2.14234 D37 2.05933 -0.00000 -0.00000 0.00008 0.00007 2.05940 D38 -2.15867 0.00001 -0.00001 0.00040 0.00040 -2.15828 D39 -0.00842 0.00002 0.00000 0.00047 0.00047 -0.00795 D40 0.00489 0.00001 -0.00000 0.00026 0.00026 0.00515 D41 -3.13686 -0.00001 -0.00000 -0.00120 -0.00120 -3.13806 D42 -2.12678 0.00003 -0.00000 0.00028 0.00028 -2.12650 D43 1.01466 0.00001 -0.00000 -0.00118 -0.00118 1.01348 D44 2.13870 0.00001 0.00000 0.00013 0.00014 2.13883 D45 -1.00305 -0.00002 0.00000 -0.00133 -0.00132 -1.00438 D46 0.00187 -0.00006 0.00000 -0.00262 -0.00262 -0.00075 D47 -3.13975 -0.00006 0.00000 -0.00260 -0.00260 3.14084 D48 -3.14060 -0.00003 0.00000 -0.00132 -0.00132 3.14126 D49 0.00096 -0.00003 0.00000 -0.00130 -0.00130 -0.00034 D50 0.00182 -0.00006 0.00000 -0.00258 -0.00258 -0.00075 D51 -3.14066 -0.00003 0.00000 -0.00129 -0.00129 3.14123 D52 -3.13974 -0.00006 0.00000 -0.00260 -0.00260 3.14085 D53 0.00096 -0.00003 0.00000 -0.00131 -0.00131 -0.00035 D54 -0.00371 0.00012 -0.00000 0.00518 0.00518 0.00147 D55 -3.13655 -0.00010 0.00000 -0.00455 -0.00455 -3.14110 D56 3.13876 0.00009 -0.00000 0.00391 0.00391 -3.14051 D57 0.00592 -0.00013 0.00000 -0.00582 -0.00582 0.00011 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.007956 0.001800 NO RMS Displacement 0.002238 0.001200 NO Predicted change in Energy=-1.525823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030414 0.002232 -0.015447 2 6 0 -0.010501 0.000026 1.385768 3 7 0 1.245329 0.000149 2.103952 4 6 0 2.525099 0.002406 1.495247 5 8 0 2.756552 0.004195 0.312561 6 6 0 3.592725 0.004451 2.571607 7 6 0 2.838358 -0.004478 3.890322 8 6 0 1.369363 -0.002316 3.515634 9 8 0 0.467162 -0.004299 4.314609 10 1 0 3.030628 -0.886613 4.502690 11 1 0 3.030730 0.868041 4.516083 12 1 0 4.229610 -0.868094 2.420209 13 1 0 4.218138 0.886536 2.426980 14 6 0 -1.242488 0.001275 -0.695033 15 6 0 -2.449090 -0.000045 -0.008421 16 6 0 -2.428670 -0.001307 1.379705 17 6 0 -1.228123 -0.002161 2.079444 18 1 0 -1.239557 -0.003596 3.154625 19 1 0 -3.356779 -0.002014 1.938738 20 1 0 -3.389592 -0.000082 -0.546127 21 1 0 -1.231585 0.001966 -1.778446 22 1 0 0.890309 0.003729 -0.570784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401357 0.000000 3 N 2.473737 1.446685 0.000000 4 C 2.968643 2.537964 1.417159 0.000000 5 O 2.806202 2.967890 2.343692 1.205122 0.000000 6 C 4.451965 3.793346 2.393531 1.516041 2.408833 7 C 4.846125 3.793259 2.393508 2.415484 3.578707 8 C 3.798411 2.537786 1.417123 2.327598 3.490560 9 O 4.358556 2.967540 2.343623 3.490552 4.610615 10 H 5.529338 4.444075 3.118908 3.176575 4.292533 11 H 5.536694 4.449877 3.123983 3.182835 4.300116 12 H 4.983743 4.449971 3.124068 2.125719 2.715321 13 H 4.979722 4.444256 3.118914 2.125133 2.717633 14 C 1.389591 2.418166 3.744804 4.357987 4.124025 15 C 2.418687 2.809000 4.255685 5.196498 5.215530 16 C 2.774544 2.418177 3.744704 4.955119 5.293898 17 C 2.413109 1.401355 2.473575 3.798419 4.358848 18 H 3.392848 2.153938 2.697885 4.114147 4.903700 19 H 3.857922 3.391660 4.605073 5.898576 6.325924 20 H 3.400839 3.892361 5.339046 6.257059 6.205840 21 H 2.133302 3.391651 4.605227 4.982946 4.503061 22 H 1.075236 2.153966 2.698196 2.634582 2.064742 6 7 8 9 10 6 C 0.000000 7 C 1.519263 0.000000 8 C 2.415486 1.516028 0.000000 9 O 3.578726 2.408856 1.205127 0.000000 10 H 2.199780 1.090929 2.125103 2.717574 0.000000 11 H 2.200594 1.090813 2.125690 2.715409 1.754706 12 H 1.090815 2.200602 3.182851 4.300105 2.403045 13 H 1.090932 2.199789 3.176593 4.292616 2.977048 14 C 5.835259 6.138308 4.954947 5.293341 6.787061 15 C 6.569635 6.569423 5.196109 5.214704 7.152862 16 C 6.138230 5.834792 4.357436 4.123047 6.351436 17 C 4.845911 4.451466 2.968093 2.805345 4.979090 18 H 4.867333 4.143747 2.633779 2.063602 4.564151 19 H 6.978265 6.495260 4.982270 4.501921 6.939404 20 H 7.646767 7.646533 6.256641 6.204944 8.215578 21 H 6.495917 6.978496 5.898494 6.325433 7.642558 22 H 4.144596 4.867898 4.114406 4.903691 5.577975 11 12 13 14 15 11 H 0.000000 12 H 2.973914 0.000000 13 H 2.403046 1.754681 0.000000 14 C 6.794660 6.356446 6.352094 0.000000 15 C 7.159130 7.159385 7.153260 1.388281 0.000000 16 C 6.355917 6.794606 6.787128 2.389890 1.388277 17 C 4.983201 5.536498 5.529225 2.774517 2.418666 18 H 4.566034 5.585562 5.577476 3.849663 3.386421 19 H 6.942620 7.650830 7.642465 3.377423 2.148333 20 H 8.221930 8.222216 8.216022 2.152261 1.083361 21 H 7.651046 6.943368 6.940285 1.083468 2.148327 22 H 5.586112 4.566951 4.565127 2.136415 3.386422 16 17 18 19 20 16 C 0.000000 17 C 1.389586 0.000000 18 H 2.136431 1.075243 0.000000 19 H 1.083469 2.133301 2.441519 0.000000 20 H 2.152255 3.400820 4.279981 2.485083 0.000000 21 H 3.377416 3.857894 4.933081 4.281813 2.485077 22 H 3.849683 3.392860 4.291277 4.933102 4.279974 21 22 21 H 0.000000 22 H 2.441493 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6145656 0.6200020 0.4504548 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3557489631 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000086 0.002091 -0.000208 Rot= 1.000000 -0.000391 0.000006 -0.000226 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888816957 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100474 -0.000094028 -0.000148094 2 6 0.000778709 0.000014119 0.000446848 3 7 -0.000515436 -0.000010316 -0.000295792 4 6 -0.000037281 0.000149849 0.000252358 5 8 0.000087039 -0.000057434 -0.000220401 6 6 -0.000027345 -0.000007218 0.000008098 7 6 -0.000008374 0.000014558 -0.000023551 8 6 0.000206042 -0.000161876 -0.000169877 9 8 -0.000116725 0.000064576 0.000225412 10 1 -0.000043091 0.000020334 0.000034519 11 1 -0.000023558 -0.000002834 0.000030792 12 1 0.000012994 0.000002745 -0.000036487 13 1 0.000008530 -0.000020579 -0.000053318 14 6 -0.000010595 0.000054708 0.000081350 15 6 -0.000089105 -0.000000453 -0.000050158 16 6 0.000065389 -0.000054204 -0.000056940 17 6 -0.000206877 0.000087475 -0.000016381 18 1 -0.000032269 -0.000004709 -0.000039184 19 1 -0.000007975 -0.000016697 0.000057383 20 1 0.000039289 0.000000019 0.000021077 21 1 0.000046367 0.000016821 -0.000036138 22 1 -0.000025255 0.000005144 -0.000011514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778709 RMS 0.000156628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520127 RMS 0.000072556 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 1 out of 61 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= -1.61D-05 DEPred=-1.53D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0130D-02 Trust test= 1.06D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00457 0.00892 0.01003 0.01140 0.01489 Eigenvalues --- 0.01799 0.02161 0.02198 0.02210 0.02211 Eigenvalues --- 0.02216 0.02218 0.02221 0.02471 0.03944 Eigenvalues --- 0.03995 0.05261 0.05614 0.08521 0.08703 Eigenvalues --- 0.08780 0.10806 0.15607 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.21222 0.22001 0.22658 Eigenvalues --- 0.23934 0.24517 0.25000 0.25000 0.25571 Eigenvalues --- 0.27344 0.29281 0.29367 0.30568 0.34709 Eigenvalues --- 0.34712 0.34717 0.34718 0.35399 0.35605 Eigenvalues --- 0.35612 0.35784 0.35869 0.40071 0.42643 Eigenvalues --- 0.42719 0.43679 0.46812 0.47035 0.47233 Eigenvalues --- 0.47580 0.51795 1.02455 1.027461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.19563274D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96548 0.03452 Iteration 1 RMS(Cart)= 0.00131383 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64818 0.00015 0.00001 0.00031 0.00032 2.64850 R2 2.62595 -0.00003 -0.00000 -0.00005 -0.00006 2.62589 R3 2.03190 -0.00002 0.00001 -0.00008 -0.00007 2.03184 R4 2.73384 -0.00052 0.00017 -0.00208 -0.00191 2.73193 R5 2.64818 0.00017 0.00001 0.00035 0.00036 2.64853 R6 2.67804 0.00003 0.00004 -0.00008 -0.00004 2.67800 R7 2.67797 0.00007 0.00004 0.00001 0.00005 2.67802 R8 2.27735 0.00023 -0.00001 0.00027 0.00027 2.27762 R9 2.86490 -0.00006 0.00001 -0.00026 -0.00025 2.86465 R10 2.87099 0.00004 0.00009 -0.00020 -0.00011 2.87088 R11 2.06134 0.00001 -0.00000 0.00004 0.00004 2.06138 R12 2.06156 -0.00000 -0.00000 -0.00000 -0.00001 2.06156 R13 2.86488 -0.00005 0.00002 -0.00023 -0.00022 2.86466 R14 2.06156 -0.00000 -0.00000 -0.00000 -0.00001 2.06155 R15 2.06134 0.00001 -0.00000 0.00004 0.00004 2.06138 R16 2.27736 0.00024 -0.00001 0.00028 0.00027 2.27763 R17 2.62347 -0.00001 0.00000 -0.00003 -0.00003 2.62344 R18 2.04746 0.00004 -0.00001 0.00015 0.00014 2.04759 R19 2.62346 -0.00001 0.00000 -0.00003 -0.00002 2.62344 R20 2.04726 -0.00004 0.00001 -0.00017 -0.00016 2.04710 R21 2.62594 -0.00002 -0.00000 -0.00004 -0.00004 2.62590 R22 2.04746 0.00004 -0.00001 0.00015 0.00014 2.04760 R23 2.03191 -0.00004 0.00001 -0.00014 -0.00013 2.03178 A1 2.09601 0.00007 0.00001 0.00026 0.00027 2.09628 A2 2.09932 -0.00001 -0.00000 -0.00001 -0.00001 2.09932 A3 2.08785 -0.00006 -0.00001 -0.00025 -0.00026 2.08759 A4 2.10449 0.00001 -0.00001 0.00000 -0.00000 2.10449 A5 2.07443 -0.00017 0.00001 -0.00066 -0.00066 2.07377 A6 2.10427 0.00017 0.00000 0.00066 0.00066 2.10493 A7 2.17814 -0.00007 -0.00004 -0.00016 -0.00021 2.17793 A8 2.17792 0.00012 -0.00003 0.00060 0.00057 2.17849 A9 1.92713 -0.00005 0.00008 -0.00044 -0.00036 1.92677 A10 2.20802 0.00003 0.00002 0.00004 0.00005 2.20808 A11 1.90816 0.00003 -0.00005 0.00033 0.00027 1.90843 A12 2.16701 -0.00006 0.00004 -0.00036 -0.00033 2.16668 A13 1.84064 -0.00000 0.00001 -0.00009 -0.00008 1.84057 A14 1.88762 -0.00001 0.00001 -0.00015 -0.00015 1.88747 A15 1.88671 -0.00003 -0.00002 -0.00041 -0.00043 1.88628 A16 1.98852 0.00002 -0.00001 0.00037 0.00036 1.98888 A17 1.98720 0.00004 0.00000 0.00044 0.00045 1.98765 A18 1.86884 -0.00002 0.00000 -0.00022 -0.00022 1.86862 A19 1.84066 0.00000 0.00002 -0.00005 -0.00003 1.84062 A20 1.98720 0.00004 0.00000 0.00044 0.00044 1.98764 A21 1.98851 0.00002 -0.00001 0.00035 0.00034 1.98885 A22 1.88669 -0.00004 -0.00002 -0.00043 -0.00045 1.88624 A23 1.88760 -0.00001 0.00001 -0.00015 -0.00014 1.88745 A24 1.86889 -0.00002 0.00000 -0.00023 -0.00023 1.86866 A25 1.90818 0.00001 -0.00005 0.00026 0.00021 1.90838 A26 2.20795 0.00010 0.00002 0.00030 0.00031 2.20827 A27 2.16705 -0.00011 0.00003 -0.00055 -0.00052 2.16653 A28 2.11324 0.00005 -0.00005 0.00037 0.00032 2.11356 A29 2.07174 -0.00007 0.00006 -0.00066 -0.00060 2.07114 A30 2.09821 0.00002 -0.00001 0.00029 0.00028 2.09848 A31 2.07344 -0.00005 0.00007 -0.00058 -0.00051 2.07293 A32 2.10488 0.00002 -0.00003 0.00028 0.00025 2.10513 A33 2.10487 0.00003 -0.00003 0.00029 0.00026 2.10513 A34 2.11322 0.00005 -0.00005 0.00040 0.00035 2.11357 A35 2.09822 0.00002 -0.00001 0.00027 0.00026 2.09848 A36 2.07174 -0.00007 0.00006 -0.00067 -0.00061 2.07113 A37 2.09604 0.00006 0.00001 0.00021 0.00022 2.09626 A38 2.09927 0.00000 -0.00000 0.00008 0.00008 2.09935 A39 2.08788 -0.00006 -0.00001 -0.00029 -0.00030 2.08758 D1 3.14091 0.00002 0.00009 0.00050 0.00059 3.14150 D2 -0.00079 0.00002 0.00009 0.00061 0.00069 -0.00010 D3 0.00034 -0.00001 -0.00025 0.00050 0.00025 0.00059 D4 -3.14137 -0.00001 -0.00025 0.00061 0.00036 -3.14101 D5 0.00152 -0.00004 -0.00018 -0.00116 -0.00134 0.00018 D6 -3.14048 -0.00002 -0.00013 -0.00063 -0.00077 -3.14124 D7 -3.14108 -0.00001 0.00016 -0.00117 -0.00101 3.14110 D8 0.00011 0.00000 0.00020 -0.00063 -0.00043 -0.00033 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 -3.14129 -0.00000 -0.00000 -0.00017 -0.00017 -3.14147 D11 -3.14148 -0.00000 0.00000 -0.00011 -0.00011 -3.14158 D12 0.00042 -0.00000 -0.00000 -0.00028 -0.00028 0.00013 D13 -0.00068 0.00002 0.00009 0.00052 0.00061 -0.00007 D14 -3.14129 -0.00001 -0.00025 0.00053 0.00028 -3.14101 D15 3.14080 0.00002 0.00009 0.00063 0.00071 3.14151 D16 0.00019 -0.00001 -0.00025 0.00064 0.00039 0.00058 D17 -0.00033 -0.00003 -0.00005 -0.00269 -0.00273 -0.00307 D18 3.13972 0.00000 0.00000 0.00045 0.00045 3.14017 D19 3.14100 -0.00003 -0.00004 -0.00254 -0.00258 3.13841 D20 -0.00213 0.00001 0.00000 0.00060 0.00060 -0.00153 D21 3.13938 0.00001 0.00001 0.00094 0.00095 3.14033 D22 -0.00055 -0.00003 -0.00005 -0.00276 -0.00281 -0.00336 D23 -0.00195 0.00001 0.00000 0.00079 0.00080 -0.00116 D24 3.14130 -0.00003 -0.00005 -0.00291 -0.00296 3.13834 D25 0.00526 -0.00001 -0.00001 -0.00171 -0.00172 0.00354 D26 2.13895 0.00000 -0.00000 -0.00141 -0.00142 2.13754 D27 -2.12641 -0.00004 -0.00001 -0.00197 -0.00197 -2.12838 D28 -3.13783 0.00002 0.00004 0.00134 0.00137 -3.13646 D29 -1.00413 0.00004 0.00004 0.00163 0.00168 -1.00246 D30 1.01369 -0.00001 0.00004 0.00108 0.00112 1.01481 D31 -0.00613 0.00002 0.00001 0.00208 0.00209 -0.00404 D32 2.05938 -0.00000 -0.00000 0.00177 0.00177 2.06114 D33 -2.07348 0.00002 -0.00000 0.00210 0.00210 -2.07138 D34 -2.07350 0.00002 -0.00000 0.00213 0.00213 -2.07138 D35 -0.00800 -0.00000 -0.00002 0.00182 0.00180 -0.00620 D36 2.14234 0.00002 -0.00002 0.00215 0.00213 2.14446 D37 2.05940 -0.00000 -0.00000 0.00177 0.00177 2.06117 D38 -2.15828 -0.00002 -0.00001 0.00145 0.00144 -2.15684 D39 -0.00795 -0.00000 -0.00002 0.00179 0.00177 -0.00618 D40 0.00515 -0.00002 -0.00001 -0.00182 -0.00183 0.00331 D41 -3.13806 0.00002 0.00004 0.00177 0.00181 -3.13625 D42 -2.12650 -0.00005 -0.00001 -0.00209 -0.00210 -2.12860 D43 1.01348 -0.00001 0.00004 0.00151 0.00155 1.01503 D44 2.13883 0.00000 -0.00000 -0.00152 -0.00152 2.13731 D45 -1.00438 0.00004 0.00005 0.00208 0.00212 -1.00225 D46 -0.00075 0.00002 0.00009 0.00057 0.00066 -0.00009 D47 3.14084 0.00002 0.00009 0.00058 0.00067 3.14151 D48 3.14126 0.00000 0.00005 0.00003 0.00007 3.14134 D49 -0.00034 0.00000 0.00004 0.00004 0.00008 -0.00026 D50 -0.00075 0.00002 0.00009 0.00058 0.00067 -0.00009 D51 3.14123 0.00000 0.00004 0.00005 0.00010 3.14133 D52 3.14085 0.00002 0.00009 0.00057 0.00066 3.14150 D53 -0.00035 0.00000 0.00005 0.00004 0.00009 -0.00026 D54 0.00147 -0.00004 -0.00018 -0.00112 -0.00130 0.00017 D55 -3.14110 -0.00001 0.00016 -0.00114 -0.00098 3.14111 D56 -3.14051 -0.00002 -0.00014 -0.00060 -0.00074 -3.14125 D57 0.00011 0.00000 0.00020 -0.00062 -0.00042 -0.00031 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004949 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-1.597842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030108 0.002816 -0.014769 2 6 0 -0.010211 -0.000009 1.386613 3 7 0 1.244735 -0.000029 2.104305 4 6 0 2.524364 0.002678 1.495359 5 8 0 2.755680 0.002376 0.312501 6 6 0 3.592405 0.003755 2.571122 7 6 0 2.838576 -0.003737 3.890087 8 6 0 1.369561 -0.002901 3.515942 9 8 0 0.467954 -0.002451 4.315806 10 1 0 3.031014 -0.884891 4.503809 11 1 0 3.030481 0.869646 4.514821 12 1 0 4.228218 -0.869544 2.419424 13 1 0 4.218770 0.884973 2.425355 14 6 0 -1.241965 0.002697 -0.694683 15 6 0 -2.448966 0.000021 -0.008809 16 6 0 -2.428677 -0.002665 1.379304 17 6 0 -1.228460 -0.002806 2.079567 18 1 0 -1.240693 -0.004462 3.154670 19 1 0 -3.356756 -0.004538 1.938525 20 1 0 -3.389204 0.000030 -0.546807 21 1 0 -1.230109 0.004584 -1.778156 22 1 0 0.890596 0.004457 -0.570070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401525 0.000000 3 N 2.472995 1.445673 0.000000 4 C 2.967459 2.536908 1.417135 0.000000 5 O 2.804946 2.967132 2.343826 1.205264 0.000000 6 C 4.450779 3.792350 2.393634 1.515908 2.408626 7 C 4.845337 3.792491 2.393608 2.415262 3.578551 8 C 3.798030 2.537287 1.417149 2.327307 3.490471 9 O 4.359125 2.967965 2.343956 3.490525 4.610874 10 H 5.529560 4.443982 3.119518 3.177301 4.293031 11 H 5.534960 4.448348 3.123429 3.181971 4.299671 12 H 4.981932 4.448266 3.123544 2.125508 2.714358 13 H 4.978491 4.443699 3.119485 2.124699 2.717308 14 C 1.389561 2.418474 3.744064 4.356779 4.122570 15 C 2.418867 2.809756 4.255430 5.195820 5.214555 16 C 2.774275 2.418479 3.744274 4.954404 5.292981 17 C 2.412949 1.401544 2.473320 3.798028 4.358431 18 H 3.392773 2.154097 2.698266 4.114489 4.903975 19 H 3.857719 3.391753 4.604478 5.897798 6.325019 20 H 3.400970 3.893033 5.338706 6.256255 6.204676 21 H 2.132965 3.391745 4.604170 4.981162 4.500818 22 H 1.075202 2.154084 2.697724 2.633476 2.063364 6 7 8 9 10 6 C 0.000000 7 C 1.519204 0.000000 8 C 2.415318 1.515912 0.000000 9 O 3.578568 2.408545 1.205271 0.000000 10 H 2.200029 1.090925 2.124667 2.717227 0.000000 11 H 2.200793 1.090834 2.125500 2.714168 1.754571 12 H 1.090835 2.200812 3.182034 4.299733 2.403787 13 H 1.090929 2.200041 3.177371 4.293011 2.977104 14 C 5.834091 6.137668 4.954742 5.294227 6.787524 15 C 6.569187 6.569590 5.196637 5.216390 7.153808 16 C 6.137907 5.835066 4.357963 4.124744 6.352093 17 C 4.845865 4.451827 2.968651 2.806881 4.979773 18 H 4.868206 4.145031 2.635138 2.065845 4.565393 19 H 6.977899 6.495439 4.982602 4.503318 6.939691 20 H 7.646198 7.646652 6.257139 6.206663 8.216508 21 H 6.494064 6.977338 5.897951 6.326123 7.642736 22 H 4.143291 4.867000 4.113995 4.904126 5.578223 11 12 13 14 15 11 H 0.000000 12 H 2.974902 0.000000 13 H 2.403774 1.754552 0.000000 14 C 6.792962 6.354634 6.350801 0.000000 15 C 7.158479 7.158020 7.153111 1.388265 0.000000 16 C 6.355691 6.793201 6.787538 2.389505 1.388264 17 C 4.982993 5.535528 5.529922 2.774288 2.418876 18 H 4.566947 5.585512 5.579313 3.849359 3.386376 19 H 6.942499 7.649270 7.643090 3.377303 2.148538 20 H 8.221233 8.220693 8.215725 2.152326 1.083276 21 H 7.648694 6.940974 6.937930 1.083540 2.148539 22 H 5.584243 4.565158 4.563400 2.136200 3.386401 16 17 18 19 20 16 C 0.000000 17 C 1.389565 0.000000 18 H 2.136173 1.075174 0.000000 19 H 1.083541 2.132965 2.440641 0.000000 20 H 2.152329 3.400980 4.279842 2.485548 0.000000 21 H 3.377302 3.857731 4.932846 4.282105 2.485544 22 H 3.849374 3.392791 4.291405 4.932862 4.279865 21 22 21 H 0.000000 22 H 2.440669 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6145698 0.6200765 0.4504941 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3829779091 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000165 -0.000498 0.000339 Rot= 1.000000 0.000089 -0.000016 0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888817669 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128734 -0.000035049 -0.000064125 2 6 0.000207311 -0.000000277 0.000110569 3 7 -0.000102761 -0.000017883 -0.000046623 4 6 0.000063162 -0.000321765 -0.000013560 5 8 0.000058278 0.000119906 -0.000013352 6 6 0.000004179 0.000123439 -0.000010255 7 6 -0.000002800 -0.000143854 0.000001805 8 6 0.000002998 0.000383892 0.000075700 9 8 -0.000066209 -0.000141362 -0.000042886 10 1 0.000032890 0.000007494 0.000018214 11 1 -0.000033767 0.000001639 -0.000006684 12 1 -0.000017617 -0.000002554 -0.000021310 13 1 0.000030566 -0.000008148 0.000016512 14 6 0.000017956 -0.000000787 -0.000039419 15 6 0.000034441 -0.000000186 0.000015913 16 6 -0.000026491 0.000002053 0.000053148 17 6 -0.000048562 0.000033372 -0.000068546 18 1 0.000001726 -0.000017478 0.000046035 19 1 0.000004435 -0.000008275 -0.000002034 20 1 -0.000003013 -0.000000009 0.000000341 21 1 -0.000000163 0.000008186 0.000004173 22 1 -0.000027827 0.000017645 -0.000013616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383892 RMS 0.000083013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263340 RMS 0.000054793 Search for a local minimum. Step number 5 out of a maximum of 129 on scan point 1 out of 61 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= -7.12D-07 DEPred=-1.60D-06 R= 4.45D-01 Trust test= 4.45D-01 RLast= 1.10D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 0 Eigenvalues --- 0.00467 0.00893 0.01137 0.01486 0.01536 Eigenvalues --- 0.01796 0.02088 0.02198 0.02210 0.02211 Eigenvalues --- 0.02216 0.02221 0.02221 0.02478 0.03945 Eigenvalues --- 0.04191 0.05258 0.05619 0.08230 0.08690 Eigenvalues --- 0.08706 0.10806 0.14009 0.16000 0.16000 Eigenvalues --- 0.16016 0.16031 0.19040 0.22008 0.22665 Eigenvalues --- 0.23087 0.24657 0.25000 0.25000 0.25409 Eigenvalues --- 0.28492 0.29307 0.30508 0.33818 0.34684 Eigenvalues --- 0.34712 0.34718 0.34752 0.35404 0.35605 Eigenvalues --- 0.35612 0.35696 0.36653 0.38799 0.42716 Eigenvalues --- 0.42796 0.44219 0.46757 0.47072 0.47234 Eigenvalues --- 0.47723 0.51853 1.01488 1.027471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.18505939D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54265 0.55432 -0.09697 Iteration 1 RMS(Cart)= 0.00076956 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64850 0.00010 -0.00017 0.00039 0.00022 2.64872 R2 2.62589 -0.00001 0.00004 -0.00007 -0.00003 2.62586 R3 2.03184 -0.00002 -0.00000 -0.00005 -0.00005 2.03179 R4 2.73193 -0.00005 0.00041 -0.00118 -0.00078 2.73115 R5 2.64853 0.00005 -0.00019 0.00037 0.00018 2.64871 R6 2.67800 0.00012 -0.00008 0.00021 0.00012 2.67812 R7 2.67802 0.00000 -0.00013 0.00014 0.00001 2.67803 R8 2.27762 0.00002 -0.00010 0.00021 0.00011 2.27772 R9 2.86465 0.00002 0.00007 -0.00012 -0.00005 2.86460 R10 2.87088 0.00004 -0.00020 0.00019 -0.00000 2.87088 R11 2.06138 -0.00001 -0.00001 0.00002 0.00001 2.06138 R12 2.06156 0.00001 0.00001 0.00000 0.00001 2.06157 R13 2.86466 0.00000 0.00006 -0.00014 -0.00009 2.86457 R14 2.06155 0.00001 0.00001 0.00000 0.00001 2.06156 R15 2.06138 -0.00001 -0.00001 0.00001 0.00000 2.06138 R16 2.27763 0.00002 -0.00010 0.00021 0.00011 2.27774 R17 2.62344 0.00000 0.00001 -0.00001 -0.00001 2.62344 R18 2.04759 -0.00000 -0.00004 0.00008 0.00004 2.04764 R19 2.62344 -0.00000 0.00000 -0.00002 -0.00001 2.62343 R20 2.04710 0.00000 0.00005 -0.00010 -0.00005 2.04704 R21 2.62590 -0.00003 0.00003 -0.00008 -0.00005 2.62585 R22 2.04760 -0.00000 -0.00004 0.00008 0.00004 2.04764 R23 2.03178 0.00005 0.00003 -0.00000 0.00003 2.03181 A1 2.09628 0.00002 -0.00015 0.00030 0.00014 2.09642 A2 2.09932 0.00001 0.00001 0.00005 0.00006 2.09937 A3 2.08759 -0.00004 0.00015 -0.00035 -0.00020 2.08739 A4 2.10449 0.00026 0.00002 0.00055 0.00057 2.10506 A5 2.07377 -0.00008 0.00029 -0.00066 -0.00037 2.07340 A6 2.10493 -0.00018 -0.00031 0.00011 -0.00020 2.10472 A7 2.17793 0.00025 0.00021 0.00029 0.00050 2.17843 A8 2.17849 -0.00026 -0.00017 -0.00021 -0.00038 2.17811 A9 1.92677 0.00000 -0.00005 -0.00008 -0.00013 1.92664 A10 2.20808 0.00008 -0.00007 0.00025 0.00018 2.20826 A11 1.90843 -0.00004 0.00002 0.00001 0.00003 1.90846 A12 2.16668 -0.00004 0.00005 -0.00025 -0.00021 2.16647 A13 1.84057 0.00002 -0.00001 0.00002 0.00002 1.84058 A14 1.88747 -0.00004 0.00005 -0.00044 -0.00039 1.88708 A15 1.88628 0.00002 0.00025 -0.00007 0.00018 1.88646 A16 1.98888 0.00001 -0.00015 0.00022 0.00007 1.98894 A17 1.98765 -0.00001 -0.00021 0.00043 0.00022 1.98788 A18 1.86862 -0.00000 0.00010 -0.00022 -0.00012 1.86850 A19 1.84062 0.00000 -0.00003 -0.00001 -0.00004 1.84059 A20 1.98764 -0.00001 -0.00021 0.00044 0.00023 1.98787 A21 1.98885 0.00001 -0.00014 0.00022 0.00008 1.98893 A22 1.88624 0.00003 0.00026 -0.00005 0.00021 1.88645 A23 1.88745 -0.00004 0.00005 -0.00045 -0.00040 1.88705 A24 1.86866 -0.00000 0.00010 -0.00021 -0.00010 1.86855 A25 1.90838 0.00001 0.00006 0.00005 0.00011 1.90849 A26 2.20827 -0.00009 -0.00020 0.00008 -0.00011 2.20815 A27 2.16653 0.00008 0.00014 -0.00013 0.00001 2.16654 A28 2.11356 -0.00001 -0.00001 0.00012 0.00011 2.11367 A29 2.07114 0.00000 0.00011 -0.00032 -0.00022 2.07093 A30 2.09848 0.00000 -0.00009 0.00020 0.00011 2.09859 A31 2.07293 0.00002 0.00004 -0.00019 -0.00015 2.07277 A32 2.10513 -0.00001 -0.00002 0.00010 0.00008 2.10521 A33 2.10513 -0.00001 -0.00002 0.00009 0.00007 2.10520 A34 2.11357 -0.00002 -0.00003 0.00010 0.00007 2.11364 A35 2.09848 0.00001 -0.00009 0.00022 0.00013 2.09861 A36 2.07113 0.00001 0.00011 -0.00031 -0.00020 2.07093 A37 2.09626 0.00006 -0.00013 0.00033 0.00020 2.09646 A38 2.09935 -0.00003 -0.00003 -0.00002 -0.00005 2.09929 A39 2.08758 -0.00003 0.00017 -0.00032 -0.00015 2.08743 D1 3.14150 0.00000 -0.00052 0.00071 0.00019 -3.14150 D2 -0.00010 0.00000 -0.00056 0.00091 0.00034 0.00024 D3 0.00059 -0.00001 0.00059 -0.00073 -0.00014 0.00044 D4 -3.14101 -0.00001 0.00054 -0.00053 0.00001 -3.14100 D5 0.00018 -0.00001 0.00112 -0.00169 -0.00057 -0.00039 D6 -3.14124 -0.00001 0.00073 -0.00117 -0.00044 3.14151 D7 3.14110 0.00001 0.00002 -0.00026 -0.00025 3.14085 D8 -0.00033 0.00000 -0.00037 0.00026 -0.00011 -0.00043 D9 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 D10 -3.14147 -0.00001 0.00009 -0.00037 -0.00029 3.14143 D11 -3.14158 -0.00001 0.00005 -0.00020 -0.00016 3.14144 D12 0.00013 -0.00001 0.00013 -0.00058 -0.00045 -0.00031 D13 -0.00007 0.00000 -0.00053 0.00071 0.00019 0.00012 D14 -3.14101 -0.00001 0.00057 -0.00068 -0.00011 -3.14112 D15 3.14151 0.00000 -0.00057 0.00091 0.00034 -3.14133 D16 0.00058 -0.00001 0.00053 -0.00048 0.00005 0.00062 D17 -0.00307 0.00006 0.00138 0.00052 0.00189 -0.00117 D18 3.14017 -0.00001 -0.00021 -0.00012 -0.00033 3.13984 D19 3.13841 0.00006 0.00130 0.00084 0.00214 3.14056 D20 -0.00153 -0.00001 -0.00028 0.00020 -0.00008 -0.00161 D21 3.14033 -0.00002 -0.00045 -0.00006 -0.00052 3.13981 D22 -0.00336 0.00007 0.00141 0.00110 0.00251 -0.00085 D23 -0.00116 -0.00002 -0.00038 -0.00039 -0.00077 -0.00192 D24 3.13834 0.00007 0.00149 0.00077 0.00226 3.14060 D25 0.00354 0.00004 0.00081 0.00006 0.00087 0.00441 D26 2.13754 0.00004 0.00066 0.00010 0.00075 2.13829 D27 -2.12838 0.00003 0.00092 -0.00042 0.00050 -2.12788 D28 -3.13646 -0.00003 -0.00073 -0.00056 -0.00129 -3.13775 D29 -1.00246 -0.00003 -0.00088 -0.00053 -0.00141 -1.00387 D30 1.01481 -0.00004 -0.00061 -0.00104 -0.00166 1.01315 D31 -0.00404 -0.00005 -0.00098 -0.00028 -0.00127 -0.00530 D32 2.06114 -0.00001 -0.00080 -0.00010 -0.00091 2.06024 D33 -2.07138 -0.00001 -0.00095 0.00016 -0.00079 -2.07217 D34 -2.07138 -0.00002 -0.00096 0.00012 -0.00084 -2.07221 D35 -0.00620 0.00002 -0.00078 0.00030 -0.00048 -0.00667 D36 2.14446 0.00002 -0.00092 0.00056 -0.00036 2.14410 D37 2.06117 -0.00001 -0.00080 -0.00011 -0.00091 2.06025 D38 -2.15684 0.00003 -0.00062 0.00007 -0.00055 -2.15739 D39 -0.00618 0.00002 -0.00076 0.00033 -0.00044 -0.00662 D40 0.00331 0.00005 0.00086 0.00041 0.00128 0.00459 D41 -3.13625 -0.00004 -0.00094 -0.00072 -0.00166 -3.13791 D42 -2.12860 0.00004 0.00099 -0.00007 0.00092 -2.12768 D43 1.01503 -0.00005 -0.00082 -0.00120 -0.00202 1.01300 D44 2.13731 0.00004 0.00071 0.00043 0.00114 2.13845 D45 -1.00225 -0.00004 -0.00110 -0.00070 -0.00180 -1.00406 D46 -0.00009 0.00000 -0.00056 0.00081 0.00026 0.00017 D47 3.14151 0.00000 -0.00056 0.00083 0.00028 -3.14140 D48 3.14134 0.00001 -0.00016 0.00028 0.00012 3.14145 D49 -0.00026 0.00001 -0.00016 0.00030 0.00014 -0.00012 D50 -0.00009 0.00000 -0.00055 0.00084 0.00028 0.00019 D51 3.14133 0.00001 -0.00017 0.00033 0.00017 3.14149 D52 3.14150 0.00000 -0.00055 0.00082 0.00026 -3.14142 D53 -0.00026 0.00001 -0.00017 0.00032 0.00015 -0.00012 D54 0.00017 -0.00001 0.00110 -0.00160 -0.00051 -0.00034 D55 3.14111 0.00001 0.00001 -0.00022 -0.00021 3.14090 D56 -3.14125 -0.00001 0.00072 -0.00111 -0.00039 3.14154 D57 -0.00031 0.00000 -0.00037 0.00028 -0.00010 -0.00041 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002673 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-1.070975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030314 0.002415 -0.015313 2 6 0 -0.009609 0.000090 1.386174 3 7 0 1.244983 0.000031 2.103655 4 6 0 2.524973 0.002214 1.495316 5 8 0 2.757094 0.003266 0.312558 6 6 0 3.592493 0.003894 2.571556 7 6 0 2.838077 -0.003934 3.890181 8 6 0 1.369286 -0.002029 3.515343 9 8 0 0.467246 -0.003183 4.314803 10 1 0 3.029851 -0.885305 4.503811 11 1 0 3.029792 0.869168 4.515367 12 1 0 4.228527 -0.869260 2.419930 13 1 0 4.218809 0.885185 2.425967 14 6 0 -1.242452 0.002564 -0.694695 15 6 0 -2.449227 -0.000032 -0.008431 16 6 0 -2.428275 -0.002597 1.379666 17 6 0 -1.227796 -0.002360 2.079427 18 1 0 -1.239751 -0.003731 3.154547 19 1 0 -3.356032 -0.004561 1.939464 20 1 0 -3.389659 -0.000073 -0.546032 21 1 0 -1.230829 0.004467 -1.778193 22 1 0 0.890017 0.003770 -0.571184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401642 0.000000 3 N 2.473139 1.445261 0.000000 4 C 2.968416 2.536931 1.417200 0.000000 5 O 2.806625 2.967710 2.344039 1.205320 0.000000 6 C 4.451587 3.792134 2.393689 1.515881 2.408519 7 C 4.845677 3.792015 2.393666 2.415254 3.578546 8 C 3.797951 2.536674 1.417152 2.327261 3.490540 9 O 4.358612 2.967198 2.343941 3.490526 4.611009 10 H 5.529479 4.443186 3.119346 3.177048 4.293082 11 H 5.535573 4.448045 3.123667 3.182320 4.299738 12 H 4.982766 4.448170 3.123657 2.125200 2.714302 13 H 4.979375 4.443431 3.119459 2.124813 2.716778 14 C 1.389546 2.418662 3.744076 4.357710 4.124430 15 C 2.418924 2.810100 4.255361 5.196530 5.216208 16 C 2.774204 2.418677 3.743928 4.954600 5.294035 17 C 2.412866 1.401637 2.472899 3.797958 4.359037 18 H 3.392755 2.154161 2.697831 4.114150 4.904255 19 H 3.857668 3.391858 4.603946 5.897756 6.325914 20 H 3.401009 3.893348 5.338609 6.256994 6.206429 21 H 2.132836 3.391846 4.604174 4.982160 4.502752 22 H 1.075176 2.154203 2.698292 2.635053 2.065666 6 7 8 9 10 6 C 0.000000 7 C 1.519202 0.000000 8 C 2.415247 1.515867 0.000000 9 O 3.578565 2.408556 1.205326 0.000000 10 H 2.200193 1.090933 2.124787 2.716764 0.000000 11 H 2.200848 1.090834 2.125162 2.714381 1.754511 12 H 1.090838 2.200858 3.182338 4.299751 2.404088 13 H 1.090936 2.200199 3.177054 4.293148 2.977531 14 C 5.834817 6.137739 4.954354 5.293219 6.787146 15 C 6.569530 6.569229 5.195963 5.214995 7.152925 16 C 6.137613 5.834137 4.356901 4.122993 6.350638 17 C 4.845350 4.450860 2.967607 2.805365 4.978433 18 H 4.867291 4.143650 2.633866 2.063985 4.563681 19 H 6.977221 6.494019 4.981168 4.501077 6.937657 20 H 7.646556 7.646220 6.256383 6.205114 8.215513 21 H 6.494980 6.977573 5.897641 6.325197 7.642557 22 H 4.144900 4.868138 4.114540 4.904248 5.578971 11 12 13 14 15 11 H 0.000000 12 H 2.974887 0.000000 13 H 2.404082 1.754482 0.000000 14 C 6.793219 6.355515 6.351608 0.000000 15 C 7.158206 7.158554 7.153503 1.388262 0.000000 16 C 6.354770 6.793105 6.787240 2.389389 1.388257 17 C 4.982010 5.535243 5.529316 2.774165 2.418894 18 H 4.565390 5.584878 5.578251 3.849249 3.386337 19 H 6.940996 7.648796 7.642418 3.377287 2.148630 20 H 8.220869 8.221263 8.216157 2.152349 1.083248 21 H 7.649151 6.942061 6.938961 1.083562 2.148621 22 H 5.585745 4.566683 4.565157 2.136043 3.386333 16 17 18 19 20 16 C 0.000000 17 C 1.389538 0.000000 18 H 2.136070 1.075188 0.000000 19 H 1.083564 2.132834 2.440302 0.000000 20 H 2.152342 3.400983 4.279767 2.485727 0.000000 21 H 3.377277 3.857627 4.932756 4.282236 2.485717 22 H 3.849275 3.392772 4.291508 4.932783 4.279751 21 22 21 H 0.000000 22 H 2.440258 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6145434 0.6200931 0.4505006 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3867730605 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000321 0.000220 -0.000313 Rot= 1.000000 -0.000031 0.000019 -0.000024 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888818295 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052881 -0.000004445 0.000039278 2 6 -0.000070312 -0.000014431 -0.000036293 3 7 0.000083160 0.000020496 0.000041945 4 6 0.000084528 0.000033754 -0.000132641 5 8 -0.000081283 -0.000012216 0.000056305 6 6 0.000007356 -0.000002491 -0.000009396 7 6 -0.000007091 0.000018227 0.000015629 8 6 -0.000062117 -0.000081362 0.000130126 9 8 0.000054378 0.000029422 -0.000041506 10 1 0.000004452 0.000003894 -0.000006433 11 1 0.000020850 0.000006837 -0.000003797 12 1 0.000003556 -0.000007035 0.000018324 13 1 -0.000002024 -0.000004025 0.000009385 14 6 0.000034463 -0.000022871 -0.000076182 15 6 0.000061839 -0.000000509 0.000036698 16 6 -0.000047016 0.000024162 0.000058155 17 6 -0.000034447 0.000011869 -0.000071595 18 1 -0.000009872 -0.000019765 0.000004218 19 1 0.000006504 -0.000001246 -0.000024125 20 1 -0.000015697 0.000000172 -0.000010840 21 1 -0.000016206 0.000000957 0.000017740 22 1 0.000037861 0.000020605 -0.000014994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132641 RMS 0.000042642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154666 RMS 0.000034492 Search for a local minimum. Step number 6 out of a maximum of 129 on scan point 1 out of 61 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= -6.26D-07 DEPred=-1.07D-06 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 7.25D-03 DXNew= 5.0454D-01 2.1742D-02 Trust test= 5.84D-01 RLast= 7.25D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 0 Eigenvalues --- 0.00463 0.00892 0.01138 0.01480 0.01602 Eigenvalues --- 0.01797 0.02184 0.02198 0.02210 0.02211 Eigenvalues --- 0.02216 0.02221 0.02239 0.02394 0.03944 Eigenvalues --- 0.04222 0.05258 0.05646 0.08609 0.08707 Eigenvalues --- 0.08836 0.10806 0.15030 0.15983 0.16000 Eigenvalues --- 0.16000 0.16021 0.20081 0.22009 0.22344 Eigenvalues --- 0.22666 0.24646 0.25000 0.25000 0.27349 Eigenvalues --- 0.28546 0.29311 0.30501 0.34668 0.34681 Eigenvalues --- 0.34712 0.34718 0.35104 0.35605 0.35612 Eigenvalues --- 0.35678 0.35708 0.38148 0.41296 0.42764 Eigenvalues --- 0.42898 0.46657 0.46808 0.47232 0.47478 Eigenvalues --- 0.48899 0.51443 1.02743 1.029121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.81586683D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87176 0.08356 0.03004 0.01465 Iteration 1 RMS(Cart)= 0.00046512 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64872 0.00000 -0.00004 0.00003 -0.00001 2.64871 R2 2.62586 -0.00002 0.00000 -0.00003 -0.00002 2.62584 R3 2.03179 0.00004 0.00001 0.00006 0.00008 2.03187 R4 2.73115 0.00013 0.00026 0.00015 0.00040 2.73155 R5 2.64871 0.00003 -0.00003 0.00005 0.00002 2.64873 R6 2.67812 0.00001 0.00000 0.00005 0.00005 2.67817 R7 2.67803 0.00008 0.00001 0.00011 0.00012 2.67815 R8 2.27772 -0.00007 -0.00003 -0.00004 -0.00007 2.27766 R9 2.86460 0.00002 0.00002 0.00004 0.00007 2.86467 R10 2.87088 0.00002 0.00004 0.00004 0.00009 2.87096 R11 2.06138 0.00001 -0.00000 0.00001 0.00000 2.06139 R12 2.06157 -0.00001 -0.00000 -0.00001 -0.00001 2.06156 R13 2.86457 0.00003 0.00003 0.00006 0.00009 2.86466 R14 2.06156 -0.00001 -0.00000 -0.00001 -0.00001 2.06155 R15 2.06138 0.00001 -0.00000 0.00001 0.00001 2.06139 R16 2.27774 -0.00007 -0.00003 -0.00004 -0.00007 2.27767 R17 2.62344 0.00000 0.00000 0.00000 0.00000 2.62344 R18 2.04764 -0.00002 -0.00002 -0.00003 -0.00005 2.04759 R19 2.62343 0.00000 0.00000 0.00001 0.00001 2.62343 R20 2.04704 0.00002 0.00002 0.00003 0.00005 2.04709 R21 2.62585 -0.00001 0.00001 -0.00001 -0.00001 2.62584 R22 2.04764 -0.00002 -0.00002 -0.00003 -0.00005 2.04759 R23 2.03181 0.00000 0.00001 0.00002 0.00003 2.03184 A1 2.09642 0.00003 -0.00003 0.00010 0.00008 2.09650 A2 2.09937 -0.00002 -0.00001 -0.00005 -0.00006 2.09931 A3 2.08739 -0.00001 0.00003 -0.00005 -0.00002 2.08737 A4 2.10506 -0.00012 -0.00008 -0.00015 -0.00023 2.10483 A5 2.07340 -0.00002 0.00008 -0.00010 -0.00002 2.07339 A6 2.10472 0.00014 -0.00000 0.00025 0.00025 2.10497 A7 2.17843 -0.00015 -0.00007 -0.00026 -0.00033 2.17811 A8 2.17811 0.00014 0.00001 0.00020 0.00021 2.17832 A9 1.92664 0.00002 0.00006 0.00005 0.00012 1.92676 A10 2.20826 -0.00007 -0.00002 -0.00015 -0.00017 2.20809 A11 1.90846 -0.00001 -0.00004 -0.00003 -0.00007 1.90839 A12 2.16647 0.00008 0.00006 0.00018 0.00024 2.16670 A13 1.84058 0.00001 0.00001 0.00001 0.00002 1.84060 A14 1.88708 0.00001 0.00006 0.00004 0.00010 1.88718 A15 1.88646 -0.00000 -0.00001 0.00008 0.00007 1.88653 A16 1.98894 -0.00001 -0.00003 -0.00008 -0.00011 1.98884 A17 1.98788 -0.00001 -0.00005 -0.00004 -0.00009 1.98778 A18 1.86850 0.00000 0.00003 -0.00000 0.00002 1.86853 A19 1.84059 0.00002 0.00001 0.00004 0.00005 1.84064 A20 1.98787 -0.00001 -0.00005 -0.00004 -0.00009 1.98778 A21 1.98893 -0.00002 -0.00003 -0.00009 -0.00012 1.98881 A22 1.88645 -0.00001 -0.00001 0.00007 0.00005 1.88650 A23 1.88705 0.00001 0.00006 0.00005 0.00011 1.88716 A24 1.86855 0.00001 0.00002 -0.00001 0.00001 1.86857 A25 1.90849 -0.00004 -0.00005 -0.00007 -0.00012 1.90837 A26 2.20815 0.00002 0.00001 0.00001 0.00002 2.20817 A27 2.16654 0.00001 0.00004 0.00006 0.00010 2.16664 A28 2.11367 -0.00003 -0.00005 -0.00010 -0.00015 2.11352 A29 2.07093 0.00003 0.00008 0.00011 0.00019 2.07112 A30 2.09859 0.00000 -0.00003 -0.00001 -0.00004 2.09855 A31 2.07277 0.00004 0.00007 0.00011 0.00018 2.07295 A32 2.10521 -0.00002 -0.00004 -0.00006 -0.00009 2.10512 A33 2.10520 -0.00002 -0.00004 -0.00005 -0.00008 2.10512 A34 2.11364 -0.00003 -0.00004 -0.00008 -0.00013 2.11351 A35 2.09861 -0.00000 -0.00003 -0.00002 -0.00005 2.09856 A36 2.07093 0.00003 0.00008 0.00010 0.00018 2.07111 A37 2.09646 0.00001 -0.00003 0.00007 0.00004 2.09650 A38 2.09929 0.00001 0.00000 0.00000 0.00001 2.09930 A39 2.08743 -0.00001 0.00003 -0.00008 -0.00005 2.08738 D1 -3.14150 -0.00000 -0.00001 -0.00013 -0.00015 3.14154 D2 0.00024 -0.00001 -0.00004 -0.00009 -0.00013 0.00011 D3 0.00044 -0.00001 -0.00010 -0.00029 -0.00038 0.00006 D4 -3.14100 -0.00001 -0.00012 -0.00024 -0.00037 -3.14137 D5 -0.00039 0.00001 0.00006 0.00023 0.00028 -0.00011 D6 3.14151 0.00000 0.00003 -0.00002 0.00002 3.14152 D7 3.14085 0.00001 0.00014 0.00038 0.00052 3.14137 D8 -0.00043 0.00001 0.00012 0.00013 0.00025 -0.00018 D9 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 D10 3.14143 -0.00001 0.00004 -0.00017 -0.00013 3.14130 D11 3.14144 -0.00001 0.00003 -0.00004 -0.00002 3.14143 D12 -0.00031 -0.00000 0.00007 -0.00022 -0.00015 -0.00046 D13 0.00012 -0.00000 -0.00001 -0.00014 -0.00015 -0.00004 D14 -3.14112 -0.00001 -0.00010 -0.00027 -0.00037 -3.14149 D15 -3.14133 -0.00001 -0.00004 -0.00010 -0.00014 -3.14147 D16 0.00062 -0.00001 -0.00013 -0.00023 -0.00036 0.00027 D17 -0.00117 -0.00001 -0.00014 0.00020 0.00006 -0.00111 D18 3.13984 0.00000 0.00002 -0.00018 -0.00016 3.13968 D19 3.14056 -0.00001 -0.00018 0.00035 0.00018 3.14074 D20 -0.00161 -0.00000 -0.00002 -0.00003 -0.00004 -0.00165 D21 3.13981 0.00001 0.00003 0.00030 0.00032 3.14013 D22 -0.00085 -0.00001 -0.00022 0.00010 -0.00011 -0.00096 D23 -0.00192 0.00001 0.00006 0.00014 0.00021 -0.00171 D24 3.14060 -0.00001 -0.00018 -0.00005 -0.00023 3.14037 D25 0.00441 -0.00001 -0.00004 -0.00010 -0.00014 0.00427 D26 2.13829 -0.00001 -0.00003 -0.00016 -0.00020 2.13809 D27 -2.12788 -0.00000 0.00002 -0.00010 -0.00008 -2.12796 D28 -3.13775 0.00000 0.00012 -0.00047 -0.00035 -3.13810 D29 -1.00387 -0.00000 0.00012 -0.00053 -0.00041 -1.00428 D30 1.01315 0.00001 0.00018 -0.00047 -0.00029 1.01286 D31 -0.00530 0.00001 0.00007 0.00018 0.00025 -0.00505 D32 2.06024 0.00001 0.00004 0.00026 0.00030 2.06054 D33 -2.07217 -0.00000 0.00001 0.00014 0.00014 -2.07203 D34 -2.07221 -0.00000 0.00001 0.00016 0.00017 -2.07204 D35 -0.00667 -0.00000 -0.00003 0.00024 0.00022 -0.00646 D36 2.14410 -0.00001 -0.00006 0.00012 0.00006 2.14417 D37 2.06025 0.00001 0.00004 0.00026 0.00030 2.06055 D38 -2.15739 0.00001 0.00000 0.00035 0.00035 -2.15704 D39 -0.00662 -0.00000 -0.00003 0.00022 0.00019 -0.00642 D40 0.00459 -0.00001 -0.00009 -0.00020 -0.00029 0.00431 D41 -3.13791 0.00001 0.00015 -0.00001 0.00014 -3.13777 D42 -2.12768 -0.00001 -0.00003 -0.00021 -0.00024 -2.12792 D43 1.01300 0.00001 0.00021 -0.00002 0.00019 1.01319 D44 2.13845 -0.00002 -0.00008 -0.00026 -0.00034 2.13810 D45 -1.00406 0.00000 0.00016 -0.00007 0.00008 -1.00397 D46 0.00017 -0.00000 -0.00002 -0.00012 -0.00014 0.00003 D47 -3.14140 -0.00000 -0.00003 -0.00012 -0.00015 -3.14155 D48 3.14145 0.00000 0.00000 0.00013 0.00013 3.14158 D49 -0.00012 0.00000 -0.00000 0.00013 0.00013 0.00001 D50 0.00019 -0.00000 -0.00003 -0.00012 -0.00015 0.00005 D51 3.14149 0.00000 -0.00001 0.00014 0.00013 -3.14156 D52 -3.14142 -0.00000 -0.00003 -0.00012 -0.00015 -3.14156 D53 -0.00012 0.00000 -0.00000 0.00014 0.00013 0.00002 D54 -0.00034 0.00001 0.00005 0.00025 0.00030 -0.00004 D55 3.14090 0.00001 0.00014 0.00038 0.00051 3.14141 D56 3.14154 0.00000 0.00003 -0.00000 0.00002 3.14156 D57 -0.00041 0.00000 0.00012 0.00012 0.00024 -0.00017 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001642 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.905304D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0752 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4453 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.4016 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4172 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4172 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.2053 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.5159 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5192 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5159 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2053 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.3883 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0836 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3883 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0832 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0836 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0752 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.1163 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2852 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.5985 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6109 -DE/DX = -0.0001 ! ! A5 A(1,2,17) 118.7972 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.5918 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 124.8151 -DE/DX = -0.0002 ! ! A8 A(2,3,8) 124.7966 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 110.3883 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.5238 -DE/DX = -0.0001 ! ! A11 A(3,4,6) 109.3467 -DE/DX = 0.0 ! ! A12 A(5,4,6) 124.1295 -DE/DX = 0.0001 ! ! A13 A(4,6,7) 105.4576 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.1218 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.0862 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.9581 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.8969 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0573 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4579 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.8966 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.9574 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.0853 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.12 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0603 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.3485 -DE/DX = 0.0 ! ! A26 A(3,8,9) 126.5179 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.1336 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.1042 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.6553 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2405 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.7612 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.6195 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.6193 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.1026 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2417 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.6557 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.1184 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2807 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.6008 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0055 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) 0.0139 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 0.0255 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) -179.9661 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) -0.0225 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.995 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9577 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.0249 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9908 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 179.9914 -DE/DX = 0.0 ! ! D12 D(17,2,3,8) -0.0179 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) 0.0067 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) -179.9728 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) -179.9849 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) 0.0357 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0673 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 179.8995 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 179.9408 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) -0.0924 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.8979 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -0.0485 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.1102 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.9434 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.2526 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.5149 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.9185 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.7796 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.5173 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.0493 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.3038 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.0429 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.7267 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.7291 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.3824 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.848 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.0438 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.6095 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.3791 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.2632 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.7888 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.9073 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.0407 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.5239 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.5281 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0098 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.9891 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9921 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0069 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0112 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -180.0056 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.9899 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0066 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.0194 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.9601 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.9971 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.0234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01573009 RMS(Int)= 0.00733699 Iteration 2 RMS(Cart)= 0.00020106 RMS(Int)= 0.00733640 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00733640 Iteration 1 RMS(Cart)= 0.00918802 RMS(Int)= 0.00428491 Iteration 2 RMS(Cart)= 0.00536758 RMS(Int)= 0.00477704 Iteration 3 RMS(Cart)= 0.00313532 RMS(Int)= 0.00543612 Iteration 4 RMS(Cart)= 0.00183127 RMS(Int)= 0.00590680 Iteration 5 RMS(Cart)= 0.00106954 RMS(Int)= 0.00620390 Iteration 6 RMS(Cart)= 0.00062464 RMS(Int)= 0.00638385 Iteration 7 RMS(Cart)= 0.00036480 RMS(Int)= 0.00649094 Iteration 8 RMS(Cart)= 0.00021305 RMS(Int)= 0.00655412 Iteration 9 RMS(Cart)= 0.00012442 RMS(Int)= 0.00659123 Iteration 10 RMS(Cart)= 0.00007266 RMS(Int)= 0.00661298 Iteration 11 RMS(Cart)= 0.00004244 RMS(Int)= 0.00662570 Iteration 12 RMS(Cart)= 0.00002478 RMS(Int)= 0.00663314 Iteration 13 RMS(Cart)= 0.00001447 RMS(Int)= 0.00663748 Iteration 14 RMS(Cart)= 0.00000845 RMS(Int)= 0.00664002 Iteration 15 RMS(Cart)= 0.00000494 RMS(Int)= 0.00664151 Iteration 16 RMS(Cart)= 0.00000288 RMS(Int)= 0.00664237 Iteration 17 RMS(Cart)= 0.00000168 RMS(Int)= 0.00664288 Iteration 18 RMS(Cart)= 0.00000098 RMS(Int)= 0.00664318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031022 -0.033577 -0.015293 2 6 0 -0.009210 0.012903 1.385556 3 7 0 1.245405 -0.012127 2.103028 4 6 0 2.525222 0.038935 1.496055 5 8 0 2.757034 0.084683 0.314083 6 6 0 3.592628 0.025642 2.572340 7 6 0 2.838408 -0.030537 3.889929 8 6 0 1.369732 -0.039747 3.514613 9 8 0 0.467702 -0.069198 4.313534 10 1 0 3.041729 -0.923003 4.483518 11 1 0 3.018764 0.830665 4.534747 12 1 0 4.244767 -0.830224 2.392726 13 1 0 4.202497 0.922735 2.455980 14 6 0 -1.243235 -0.033953 -0.694515 15 6 0 -2.449537 0.002453 -0.008428 16 6 0 -2.428107 0.034982 1.379252 17 6 0 -1.227408 0.036118 2.078624 18 1 0 -1.239143 0.057261 3.153578 19 1 0 -3.355646 0.057892 1.938948 20 1 0 -3.390131 0.000732 -0.545797 21 1 0 -1.232170 -0.065627 -1.777580 22 1 0 0.888921 -0.067010 -0.570981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401789 0.000000 3 N 2.473258 1.445493 0.000000 4 C 2.970490 2.536973 1.417376 0.000000 5 O 2.809934 2.967375 2.344082 1.205358 0.000000 6 C 4.453110 3.792342 2.393979 1.515891 2.408616 7 C 4.846070 3.792453 2.393953 2.415273 3.578627 8 C 3.797682 2.537151 1.417319 2.327214 3.490485 9 O 4.357607 2.967700 2.344017 3.490454 4.610893 10 H 5.520161 4.447642 3.118206 3.180730 4.298916 11 H 5.545355 4.444633 3.125437 3.178690 4.294065 12 H 4.971476 4.452143 3.122400 2.125158 2.714989 13 H 4.994437 4.439828 3.121367 2.125044 2.716508 14 C 1.389534 2.419031 3.744336 4.359492 4.127166 15 C 2.418794 2.810427 4.255709 5.197406 5.217199 16 C 2.774071 2.419006 3.744431 4.954707 5.293652 17 C 2.412609 1.401744 2.473404 3.797581 4.357951 18 H 3.392573 2.154206 2.698416 4.113169 4.902338 19 H 3.857531 3.392182 4.604508 5.897551 6.325011 20 H 3.400915 3.893700 5.338973 6.257956 6.207582 21 H 2.132942 3.392230 4.604384 4.984537 4.506816 22 H 1.075269 2.154313 2.698224 2.638435 2.072726 6 7 8 9 10 6 C 0.000000 7 C 1.519224 0.000000 8 C 2.415247 1.515901 0.000000 9 O 3.578535 2.408565 1.205322 0.000000 10 H 2.203637 1.090955 2.124733 2.717258 0.000000 11 H 2.197367 1.090866 2.125464 2.714149 1.754566 12 H 1.090896 2.204305 3.185799 4.305217 2.413985 13 H 1.090988 2.196742 3.173584 4.287555 2.977422 14 C 5.836220 6.138155 4.954230 5.292363 6.779628 15 C 6.570286 6.569676 5.196193 5.214861 7.154583 16 C 6.137817 5.834722 4.357630 4.123903 6.361864 17 C 4.845267 4.451531 2.968662 2.807012 4.992891 18 H 4.866708 4.144436 2.635524 2.067562 4.588630 19 H 6.977158 6.494648 4.982113 4.502533 6.954380 20 H 7.647374 7.646656 6.256586 6.204907 8.216820 21 H 6.496831 6.977929 5.897276 6.323863 7.629066 22 H 4.147177 4.868423 4.113879 4.902644 5.560150 11 12 13 14 15 11 H 0.000000 12 H 2.974877 0.000000 13 H 2.393945 1.754609 0.000000 14 C 6.801278 6.346911 6.363715 0.000000 15 C 7.157422 7.160489 7.153306 1.388238 0.000000 16 C 6.344972 6.804628 6.775866 2.389390 1.388226 17 C 4.969288 5.549226 5.514739 2.774069 2.418785 18 H 4.542637 5.607121 5.554020 3.849176 3.386199 19 H 6.925926 7.665569 7.625011 3.377253 2.148576 20 H 8.220380 8.222960 8.216371 2.152320 1.083275 21 H 7.662848 6.926247 6.959561 1.083584 2.148608 22 H 5.604507 4.541779 4.595853 2.135988 3.386236 16 17 18 19 20 16 C 0.000000 17 C 1.389533 0.000000 18 H 2.135969 1.075226 0.000000 19 H 1.083564 2.132928 2.440269 0.000000 20 H 2.152319 3.400913 4.279641 2.485641 0.000000 21 H 3.377273 3.857548 4.932694 4.282170 2.485656 22 H 3.849219 3.392622 4.291438 4.932716 4.279662 21 22 21 H 0.000000 22 H 2.440269 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6146041 0.6197507 0.4505266 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3168345338 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.14D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000130 0.031107 -0.000021 Rot= 0.999981 -0.005447 0.000011 -0.002946 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.888804775 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169309 0.000373156 0.000142876 2 6 -0.000248727 -0.004245785 -0.000047732 3 7 0.000151992 0.002760228 0.000140513 4 6 0.000054316 -0.000175015 -0.000343806 5 8 -0.000275167 0.000228993 0.000126081 6 6 0.000016511 0.000053461 -0.000007900 7 6 -0.000004336 0.000081695 -0.000003793 8 6 -0.000185663 -0.000578306 0.000098530 9 8 0.000005656 -0.000138139 -0.000114881 10 1 0.000207857 -0.000060377 -0.000225330 11 1 -0.000214424 -0.000108696 0.000198101 12 1 -0.000084157 -0.000080576 0.000326879 13 1 0.000050408 -0.000118533 -0.000320954 14 6 0.000098012 0.000166370 -0.000099248 15 6 0.000014328 -0.000131611 0.000030384 16 6 -0.000033659 0.000146892 0.000051031 17 6 0.000182921 0.001717603 0.000007425 18 1 0.000001693 -0.000032985 0.000028317 19 1 0.000018942 -0.000007974 -0.000014937 20 1 0.000000728 0.000020486 -0.000002278 21 1 -0.000006732 -0.000035156 0.000038112 22 1 0.000080189 0.000164267 -0.000007391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245785 RMS 0.000676510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269009 RMS 0.000235468 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00463 0.00892 0.01139 0.01482 0.01602 Eigenvalues --- 0.01800 0.02184 0.02198 0.02210 0.02211 Eigenvalues --- 0.02216 0.02221 0.02239 0.02394 0.03945 Eigenvalues --- 0.04222 0.05259 0.05646 0.08603 0.08708 Eigenvalues --- 0.08836 0.10806 0.15028 0.15983 0.16000 Eigenvalues --- 0.16000 0.16021 0.20076 0.22008 0.22342 Eigenvalues --- 0.22665 0.24642 0.24976 0.24998 0.27349 Eigenvalues --- 0.28545 0.29311 0.30501 0.34667 0.34681 Eigenvalues --- 0.34712 0.34718 0.35103 0.35605 0.35612 Eigenvalues --- 0.35678 0.35708 0.38147 0.41286 0.42764 Eigenvalues --- 0.42896 0.46654 0.46806 0.47232 0.47478 Eigenvalues --- 0.48889 0.51438 1.02743 1.029121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81810910D-04 EMin= 4.63181012D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480839 RMS(Int)= 0.00023525 Iteration 2 RMS(Cart)= 0.00061789 RMS(Int)= 0.00005809 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005809 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64900 -0.00020 0.00000 -0.00062 -0.00058 2.64841 R2 2.62584 -0.00007 0.00000 -0.00005 -0.00005 2.62579 R3 2.03196 0.00007 0.00000 0.00005 0.00005 2.03202 R4 2.73159 -0.00034 0.00000 0.00086 0.00086 2.73245 R5 2.64891 -0.00017 0.00000 -0.00054 -0.00051 2.64840 R6 2.67845 -0.00024 0.00000 -0.00048 -0.00046 2.67799 R7 2.67834 -0.00014 0.00000 -0.00027 -0.00025 2.67809 R8 2.27780 -0.00017 0.00000 -0.00028 -0.00028 2.27752 R9 2.86462 0.00000 0.00000 0.00007 0.00006 2.86468 R10 2.87092 0.00012 0.00000 0.00048 0.00046 2.87138 R11 2.06149 -0.00004 0.00000 -0.00015 -0.00015 2.06135 R12 2.06167 -0.00003 0.00000 -0.00010 -0.00010 2.06157 R13 2.86464 0.00003 0.00000 0.00018 0.00018 2.86482 R14 2.06161 -0.00003 0.00000 -0.00010 -0.00010 2.06150 R15 2.06144 -0.00000 0.00000 -0.00004 -0.00004 2.06140 R16 2.27773 -0.00008 0.00000 -0.00019 -0.00019 2.27754 R17 2.62339 0.00008 0.00000 0.00016 0.00013 2.62352 R18 2.04768 -0.00004 0.00000 -0.00015 -0.00015 2.04753 R19 2.62337 0.00008 0.00000 0.00015 0.00012 2.62349 R20 2.04709 0.00000 0.00000 0.00006 0.00006 2.04716 R21 2.62584 -0.00001 0.00000 0.00008 0.00008 2.62591 R22 2.04764 -0.00002 0.00000 -0.00011 -0.00011 2.04753 R23 2.03188 0.00003 0.00000 -0.00004 -0.00004 2.03184 A1 2.09679 -0.00008 0.00000 -0.00063 -0.00058 2.09620 A2 2.09921 -0.00000 0.00000 0.00000 -0.00003 2.09918 A3 2.08719 0.00008 0.00000 0.00063 0.00060 2.08779 A4 2.10476 -0.00043 0.00000 -0.00120 -0.00157 2.10319 A5 2.07274 0.00028 0.00000 0.00173 0.00149 2.07423 A6 2.10502 0.00018 0.00000 0.00108 0.00071 2.10573 A7 2.17795 -0.00050 0.00000 -0.00148 -0.00162 2.17633 A8 2.17830 0.00022 0.00000 0.00120 0.00106 2.17936 A9 1.92623 0.00029 0.00000 0.00126 0.00119 1.92743 A10 2.20800 -0.00022 0.00000 -0.00050 -0.00052 2.20748 A11 1.90863 -0.00011 0.00000 -0.00057 -0.00054 1.90808 A12 2.16656 0.00033 0.00000 0.00107 0.00105 2.16761 A13 1.84058 -0.00002 0.00000 0.00001 0.00000 1.84058 A14 1.88696 0.00019 0.00000 0.00107 0.00107 1.88803 A15 1.88671 -0.00017 0.00000 -0.00084 -0.00084 1.88587 A16 1.99387 -0.00030 0.00000 -0.00401 -0.00400 1.98987 A17 1.98278 0.00031 0.00000 0.00366 0.00366 1.98644 A18 1.86856 -0.00001 0.00000 0.00013 0.00014 1.86870 A19 1.84054 0.00002 0.00000 0.00026 0.00025 1.84079 A20 1.99283 -0.00033 0.00000 -0.00439 -0.00439 1.98844 A21 1.98382 0.00032 0.00000 0.00395 0.00395 1.98777 A22 1.88631 0.00017 0.00000 0.00017 0.00016 1.88647 A23 1.88739 -0.00019 0.00000 -0.00008 -0.00008 1.88730 A24 1.86857 0.00000 0.00000 0.00012 0.00012 1.86870 A25 1.90864 -0.00018 0.00000 -0.00082 -0.00080 1.90784 A26 2.20803 -0.00000 0.00000 0.00029 0.00027 2.20830 A27 2.16651 0.00018 0.00000 0.00051 0.00048 2.16700 A28 2.11352 -0.00007 0.00000 -0.00034 -0.00035 2.11317 A29 2.07108 0.00004 0.00000 0.00048 0.00049 2.07157 A30 2.09858 0.00003 0.00000 -0.00014 -0.00013 2.09844 A31 2.07284 0.00006 0.00000 0.00064 0.00058 2.07343 A32 2.10516 -0.00003 0.00000 -0.00031 -0.00030 2.10486 A33 2.10517 -0.00003 0.00000 -0.00029 -0.00028 2.10489 A34 2.11353 -0.00004 0.00000 -0.00019 -0.00020 2.11333 A35 2.09857 0.00002 0.00000 -0.00019 -0.00019 2.09838 A36 2.07109 0.00002 0.00000 0.00039 0.00039 2.07148 A37 2.09681 -0.00013 0.00000 -0.00085 -0.00080 2.09601 A38 2.09916 0.00007 0.00000 0.00033 0.00031 2.09946 A39 2.08722 0.00007 0.00000 0.00053 0.00050 2.08772 D1 3.12079 0.00050 0.00000 0.02672 0.02670 -3.13569 D2 0.01825 -0.00037 0.00000 -0.02057 -0.02058 -0.00233 D3 -0.02310 0.00045 0.00000 0.02458 0.02456 0.00147 D4 -3.12563 -0.00042 0.00000 -0.02272 -0.02273 3.13483 D5 -0.00740 0.00013 0.00000 0.00700 0.00699 -0.00041 D6 3.13657 0.00009 0.00000 0.00534 0.00534 -3.14127 D7 3.13647 0.00018 0.00000 0.00913 0.00912 -3.13760 D8 -0.00275 0.00014 0.00000 0.00748 0.00747 0.00472 D9 0.10472 -0.00012 0.00000 0.00000 0.00001 0.10472 D10 -3.08111 0.00038 0.00000 0.03066 0.03066 -3.05045 D11 -3.07666 0.00078 0.00000 0.04819 0.04817 -3.02849 D12 0.02070 0.00127 0.00000 0.07885 0.07883 0.09953 D13 -0.01818 0.00038 0.00000 0.02087 0.02089 0.00271 D14 3.12596 0.00033 0.00000 0.01777 0.01779 -3.13944 D15 -3.12071 -0.00048 0.00000 -0.02638 -0.02642 3.13606 D16 0.02343 -0.00053 0.00000 -0.02948 -0.02951 -0.00609 D17 -0.02559 0.00029 0.00000 0.02343 0.02341 -0.00217 D18 3.11740 0.00026 0.00000 0.01892 0.01890 3.13630 D19 -3.12844 -0.00014 0.00000 -0.00343 -0.00344 -3.13188 D20 0.01455 -0.00017 0.00000 -0.00794 -0.00795 0.00660 D21 -3.12076 -0.00024 0.00000 -0.01881 -0.01885 -3.13961 D22 0.02352 -0.00012 0.00000 -0.01146 -0.01148 0.01204 D23 -0.01792 0.00017 0.00000 0.00798 0.00799 -0.00993 D24 3.12637 0.00029 0.00000 0.01534 0.01535 -3.14147 D25 -0.00533 0.00010 0.00000 0.00468 0.00467 -0.00065 D26 2.13430 -0.00016 0.00000 0.00052 0.00052 2.13482 D27 -2.13174 -0.00015 0.00000 0.00080 0.00081 -2.13093 D28 3.13762 0.00007 0.00000 0.00030 0.00029 3.13791 D29 -1.00594 -0.00019 0.00000 -0.00385 -0.00386 -1.00980 D30 1.01121 -0.00018 0.00000 -0.00358 -0.00358 1.00763 D31 -0.00505 0.00000 0.00000 0.00005 0.00006 -0.00499 D32 2.06305 0.00004 0.00000 -0.00202 -0.00202 2.06103 D33 -2.06948 0.00004 0.00000 -0.00219 -0.00219 -2.07166 D34 -2.07455 -0.00005 0.00000 0.00097 0.00097 -2.07358 D35 -0.00645 -0.00001 0.00000 -0.00110 -0.00110 -0.00755 D36 2.14421 -0.00001 0.00000 -0.00127 -0.00127 2.14294 D37 2.05800 -0.00006 0.00000 0.00105 0.00105 2.05905 D38 -2.15709 -0.00001 0.00000 -0.00103 -0.00103 -2.15811 D39 -0.00643 -0.00002 0.00000 -0.00120 -0.00120 -0.00762 D40 0.01390 -0.00011 0.00000 -0.00477 -0.00478 0.00913 D41 -3.13030 -0.00022 0.00000 -0.01192 -0.01192 3.14096 D42 -2.12412 0.00018 0.00000 0.00017 0.00017 -2.12395 D43 1.01486 0.00006 0.00000 -0.00697 -0.00698 1.00788 D44 2.14188 0.00018 0.00000 -0.00002 -0.00002 2.14186 D45 -1.00232 0.00007 0.00000 -0.00716 -0.00717 -1.00949 D46 -0.00380 0.00013 0.00000 0.00656 0.00656 0.00276 D47 -3.14036 -0.00002 0.00000 -0.00115 -0.00115 -3.14151 D48 3.13538 0.00016 0.00000 0.00825 0.00824 -3.13957 D49 -0.00118 0.00001 0.00000 0.00053 0.00052 -0.00066 D50 0.00388 -0.00012 0.00000 -0.00626 -0.00626 -0.00238 D51 -3.13535 -0.00015 0.00000 -0.00821 -0.00821 3.13963 D52 3.14043 0.00002 0.00000 0.00146 0.00146 -3.14129 D53 0.00121 -0.00000 0.00000 -0.00049 -0.00049 0.00071 D54 0.00725 -0.00013 0.00000 -0.00760 -0.00760 -0.00035 D55 -3.13687 -0.00008 0.00000 -0.00452 -0.00453 -3.14140 D56 -3.13667 -0.00011 0.00000 -0.00568 -0.00568 3.14083 D57 0.00240 -0.00006 0.00000 -0.00260 -0.00261 -0.00021 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.109999 0.001800 NO RMS Displacement 0.024840 0.001200 NO Predicted change in Energy=-1.433685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030138 -0.064161 -0.011976 2 6 0 -0.011281 -0.009746 1.388321 3 7 0 1.243999 -0.009383 2.105987 4 6 0 2.521522 0.060445 1.496626 5 8 0 2.749113 0.126412 0.314939 6 6 0 3.591190 0.044355 2.570670 7 6 0 2.840254 -0.040910 3.888855 8 6 0 1.370871 -0.062898 3.516467 9 8 0 0.471084 -0.127407 4.315703 10 1 0 3.057332 -0.941924 4.464281 11 1 0 3.010262 0.809936 4.549992 12 1 0 4.251643 -0.802707 2.380478 13 1 0 4.191568 0.948892 2.463443 14 6 0 -1.241028 -0.056991 -0.693468 15 6 0 -2.447794 0.003142 -0.009728 16 6 0 -2.428502 0.059896 1.377268 17 6 0 -1.229103 0.054319 2.078927 18 1 0 -1.241693 0.098884 3.153134 19 1 0 -3.356633 0.109269 1.934153 20 1 0 -3.387406 0.008228 -0.548856 21 1 0 -1.228936 -0.100111 -1.776049 22 1 0 0.890877 -0.107540 -0.565252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401481 0.000000 3 N 2.472285 1.445950 0.000000 4 C 2.966880 2.536089 1.417131 0.000000 5 O 2.804893 2.964871 2.343429 1.205211 0.000000 6 C 4.449253 3.791922 2.393350 1.515922 2.409181 7 C 4.843157 3.792742 2.393249 2.415496 3.578991 8 C 3.796411 2.538143 1.417185 2.327868 3.490727 9 O 4.357066 2.969189 2.343965 3.490957 4.610851 10 H 5.508158 4.443744 3.117588 3.177862 4.295739 11 H 5.551543 4.449467 3.124760 3.181768 4.297799 12 H 4.960134 4.448109 3.122599 2.125921 2.717960 13 H 4.997677 4.442838 3.119972 2.124412 2.715368 14 C 1.389510 2.418337 3.743604 4.355122 4.119678 15 C 2.418593 2.809146 4.255084 5.192926 5.208497 16 C 2.774443 2.418249 3.744742 4.951463 5.285893 17 C 2.413178 1.401475 2.474071 3.795564 4.352362 18 H 3.392988 2.154130 2.699427 4.111847 4.897207 19 H 3.857857 3.391678 4.605369 5.894618 6.316825 20 H 3.400695 3.892454 5.338391 6.253172 6.198143 21 H 2.133158 3.391767 4.603677 4.980172 4.499823 22 H 1.075297 2.154043 2.696265 2.634115 2.069423 6 7 8 9 10 6 C 0.000000 7 C 1.519469 0.000000 8 C 2.415751 1.515996 0.000000 9 O 3.579065 2.408869 1.205220 0.000000 10 H 2.200798 1.090900 2.124897 2.715546 0.000000 11 H 2.200297 1.090845 2.125469 2.716787 1.754586 12 H 1.090818 2.201716 3.183808 4.300436 2.405825 13 H 1.090934 2.199444 3.176305 4.293167 2.977419 14 C 5.832255 6.136351 4.954352 5.294155 6.772102 15 C 6.567304 6.569957 5.198135 5.219792 7.156557 16 C 6.136867 5.837638 4.361935 4.132442 6.373983 17 C 4.845322 4.454725 2.973235 2.815462 5.005591 18 H 4.868161 4.150074 2.642664 2.082397 4.613458 19 H 6.977221 6.499601 4.988251 4.514334 6.974632 20 H 7.644184 7.647185 6.258842 6.210497 8.220035 21 H 6.492184 6.975166 5.896703 6.324575 7.617247 22 H 4.141108 4.862466 4.110087 4.899014 5.539487 11 12 13 14 15 11 H 0.000000 12 H 2.974631 0.000000 13 H 2.401765 1.754591 0.000000 14 C 6.805799 6.338349 6.363253 0.000000 15 C 7.157676 7.158556 7.147876 1.388308 0.000000 16 C 6.341048 6.809907 6.767231 2.389917 1.388290 17 C 4.964810 5.555538 5.507430 2.774654 2.418740 18 H 4.531658 5.620195 5.542428 3.849759 3.386375 19 H 6.918880 7.675725 7.613176 3.377546 2.148470 20 H 8.220167 8.221537 8.209728 2.152233 1.083308 21 H 7.669274 6.914267 6.961003 1.083507 2.148526 22 H 5.612421 4.522756 4.602565 2.136355 3.386381 16 17 18 19 20 16 C 0.000000 17 C 1.389573 0.000000 18 H 2.136290 1.075205 0.000000 19 H 1.083506 2.133157 2.441105 0.000000 20 H 2.152236 3.400829 4.279840 2.485255 0.000000 21 H 3.377568 3.858067 4.933214 4.282118 2.485303 22 H 3.849635 3.392962 4.291486 4.933089 4.279880 21 22 21 H 0.000000 22 H 2.441247 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143633 0.6197293 0.4508386 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3365129835 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.001552 0.013363 0.001438 Rot= 0.999991 -0.003509 -0.000082 -0.002181 Ang= -0.47 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889003539 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121563 -0.000973171 0.000106782 2 6 0.000401413 0.000701803 0.000104295 3 7 -0.000292849 0.000503249 -0.000128447 4 6 -0.000039417 0.000451954 0.000086334 5 8 0.000092091 0.000107257 -0.000015354 6 6 -0.000033929 0.000159605 0.000042461 7 6 0.000020007 0.000325210 -0.000046989 8 6 0.000007934 -0.001685694 -0.000057191 9 8 -0.000387307 0.000165150 -0.000362385 10 1 -0.000058265 -0.000006602 -0.000018139 11 1 0.000061606 -0.000012765 0.000038592 12 1 -0.000021509 -0.000057524 0.000073763 13 1 0.000052432 -0.000052621 -0.000084587 14 6 -0.000008302 -0.000245532 0.000001792 15 6 0.000008474 0.000200320 -0.000032003 16 6 -0.000017994 -0.000163288 0.000122283 17 6 0.000331813 0.000747071 -0.000075093 18 1 0.000063033 -0.000136803 0.000243978 19 1 -0.000002433 0.000021509 0.000013706 20 1 0.000012077 -0.000019705 0.000019649 21 1 0.000007342 0.000003332 -0.000010045 22 1 -0.000074655 -0.000032754 -0.000023401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685694 RMS 0.000312776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377618 RMS 0.000311284 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 2 out of 61 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= -1.99D-04 DEPred=-1.43D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D-01 3.8873D-01 Trust test= 1.39D+00 RLast= 1.30D-01 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00516 0.00898 0.01296 0.01635 Eigenvalues --- 0.02125 0.02185 0.02198 0.02210 0.02216 Eigenvalues --- 0.02220 0.02238 0.02390 0.02522 0.03903 Eigenvalues --- 0.04363 0.05260 0.05648 0.08674 0.08706 Eigenvalues --- 0.08851 0.10858 0.15030 0.15984 0.16000 Eigenvalues --- 0.16000 0.16022 0.20085 0.22009 0.22354 Eigenvalues --- 0.22667 0.24647 0.24999 0.25000 0.27384 Eigenvalues --- 0.28548 0.29312 0.30507 0.34668 0.34708 Eigenvalues --- 0.34712 0.34718 0.35119 0.35605 0.35612 Eigenvalues --- 0.35678 0.35739 0.38128 0.42049 0.42764 Eigenvalues --- 0.42977 0.46733 0.46928 0.47234 0.47478 Eigenvalues --- 0.50838 0.54080 1.02742 1.029721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37305411D-04 EMin= 4.42732456D-03 Quartic linear search produced a step of 0.61673. Iteration 1 RMS(Cart)= 0.04089968 RMS(Int)= 0.00069936 Iteration 2 RMS(Cart)= 0.00162578 RMS(Int)= 0.00020645 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00020644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020644 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000950 Iteration 4 RMS(Cart)= 0.00000320 RMS(Int)= 0.00001032 Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001084 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001116 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64841 -0.00007 -0.00036 -0.00068 -0.00099 2.64743 R2 2.62579 0.00003 -0.00003 0.00021 0.00018 2.62597 R3 2.03202 -0.00005 0.00003 -0.00022 -0.00019 2.03183 R4 2.73245 -0.00075 0.00053 0.00042 0.00095 2.73340 R5 2.64840 -0.00024 -0.00031 -0.00116 -0.00142 2.64698 R6 2.67799 -0.00000 -0.00028 -0.00004 -0.00020 2.67779 R7 2.67809 -0.00053 -0.00016 -0.00165 -0.00171 2.67638 R8 2.27752 0.00004 -0.00017 -0.00035 -0.00052 2.27700 R9 2.86468 0.00010 0.00004 0.00079 0.00080 2.86548 R10 2.87138 0.00008 0.00029 0.00053 0.00068 2.87207 R11 2.06135 0.00002 -0.00009 0.00003 -0.00006 2.06129 R12 2.06157 -0.00001 -0.00006 -0.00008 -0.00015 2.06142 R13 2.86482 -0.00001 0.00011 0.00022 0.00028 2.86509 R14 2.06150 -0.00002 -0.00006 -0.00013 -0.00019 2.06131 R15 2.06140 0.00002 -0.00002 0.00009 0.00007 2.06147 R16 2.27754 0.00004 -0.00012 -0.00033 -0.00044 2.27709 R17 2.62352 0.00007 0.00008 0.00021 0.00024 2.62376 R18 2.04753 0.00001 -0.00009 -0.00016 -0.00025 2.04728 R19 2.62349 0.00005 0.00007 0.00013 0.00016 2.62365 R20 2.04716 -0.00002 0.00004 0.00013 0.00017 2.04732 R21 2.62591 -0.00008 0.00005 -0.00013 -0.00008 2.62583 R22 2.04753 0.00001 -0.00007 -0.00014 -0.00021 2.04732 R23 2.03184 0.00024 -0.00003 0.00087 0.00085 2.03269 A1 2.09620 -0.00013 -0.00036 -0.00107 -0.00135 2.09486 A2 2.09918 0.00013 -0.00002 0.00086 0.00080 2.09999 A3 2.08779 0.00000 0.00037 0.00023 0.00055 2.08834 A4 2.10319 0.00101 -0.00097 0.00492 0.00331 2.10650 A5 2.07423 0.00016 0.00092 0.00161 0.00210 2.07633 A6 2.10573 -0.00117 0.00044 -0.00668 -0.00687 2.09886 A7 2.17633 0.00115 -0.00100 0.00623 0.00407 2.18040 A8 2.17936 -0.00138 0.00066 -0.00730 -0.00775 2.17161 A9 1.92743 0.00023 0.00074 0.00176 0.00165 1.92908 A10 2.20748 0.00021 -0.00032 0.00107 0.00066 2.20815 A11 1.90808 -0.00021 -0.00033 -0.00144 -0.00171 1.90637 A12 2.16761 0.00000 0.00065 0.00034 0.00090 2.16852 A13 1.84058 0.00002 0.00000 0.00055 0.00038 1.84096 A14 1.88803 0.00003 0.00066 0.00135 0.00206 1.89009 A15 1.88587 -0.00004 -0.00052 -0.00056 -0.00103 1.88484 A16 1.98987 -0.00008 -0.00247 -0.00366 -0.00610 1.98376 A17 1.98644 0.00007 0.00226 0.00239 0.00471 1.99115 A18 1.86870 -0.00001 0.00008 0.00005 0.00012 1.86882 A19 1.84079 -0.00009 0.00016 -0.00033 -0.00039 1.84040 A20 1.98844 0.00001 -0.00271 -0.00334 -0.00595 1.98249 A21 1.98777 0.00004 0.00244 0.00246 0.00489 1.99267 A22 1.88647 -0.00003 0.00010 -0.00255 -0.00240 1.88407 A23 1.88730 0.00009 -0.00005 0.00362 0.00363 1.89093 A24 1.86870 -0.00002 0.00008 0.00024 0.00030 1.86900 A25 1.90784 0.00005 -0.00049 -0.00009 -0.00067 1.90717 A26 2.20830 -0.00063 0.00017 -0.00321 -0.00318 2.20512 A27 2.16700 0.00058 0.00030 0.00360 0.00376 2.17076 A28 2.11317 -0.00001 -0.00022 -0.00035 -0.00060 2.11257 A29 2.07157 -0.00000 0.00030 0.00079 0.00110 2.07267 A30 2.09844 0.00001 -0.00008 -0.00044 -0.00052 2.09793 A31 2.07343 0.00002 0.00036 0.00094 0.00122 2.07464 A32 2.10486 -0.00000 -0.00018 -0.00038 -0.00053 2.10433 A33 2.10489 -0.00002 -0.00017 -0.00056 -0.00070 2.10419 A34 2.11333 -0.00009 -0.00012 -0.00096 -0.00109 2.11223 A35 2.09838 0.00005 -0.00012 -0.00010 -0.00022 2.09816 A36 2.07148 0.00003 0.00024 0.00106 0.00131 2.07279 A37 2.09601 0.00004 -0.00049 -0.00019 -0.00061 2.09540 A38 2.09946 -0.00009 0.00019 -0.00066 -0.00053 2.09893 A39 2.08772 0.00005 0.00031 0.00085 0.00110 2.08881 D1 -3.13569 -0.00018 0.01647 0.00778 0.02441 -3.11128 D2 -0.00233 0.00008 -0.01269 -0.01322 -0.02596 -0.02829 D3 0.00147 -0.00013 0.01515 0.01220 0.02748 0.02895 D4 3.13483 0.00012 -0.01402 -0.00880 -0.02289 3.11193 D5 -0.00041 0.00002 0.00431 0.00968 0.01400 0.01359 D6 -3.14127 -0.00001 0.00329 0.00514 0.00843 -3.13284 D7 -3.13760 -0.00002 0.00562 0.00529 0.01095 -3.12665 D8 0.00472 -0.00005 0.00461 0.00076 0.00538 0.01011 D9 0.10472 0.00098 0.00000 0.00000 -0.00000 0.10472 D10 -3.05045 0.00115 0.01891 0.07101 0.08987 -2.96058 D11 -3.02849 0.00072 0.02971 0.02134 0.05098 -2.97751 D12 0.09953 0.00088 0.04861 0.09235 0.14085 0.24037 D13 0.00271 -0.00010 0.01288 0.01068 0.02360 0.02630 D14 -3.13944 -0.00017 0.01097 0.00297 0.01396 -3.12548 D15 3.13606 0.00017 -0.01629 -0.01029 -0.02650 3.10956 D16 -0.00609 0.00009 -0.01820 -0.01800 -0.03614 -0.04223 D17 -0.00217 0.00006 0.01444 0.03802 0.05275 0.05058 D18 3.13630 -0.00000 0.01166 0.02563 0.03765 -3.10923 D19 -3.13188 -0.00007 -0.00212 -0.02408 -0.02632 3.12499 D20 0.00660 -0.00014 -0.00490 -0.03648 -0.04142 -0.03482 D21 -3.13961 0.00002 -0.01162 -0.01777 -0.02914 3.11443 D22 0.01204 -0.00015 -0.00708 -0.04994 -0.05676 -0.04472 D23 -0.00993 0.00018 0.00493 0.04458 0.04954 0.03962 D24 -3.14147 0.00000 0.00947 0.01241 0.02193 -3.11954 D25 -0.00065 0.00004 0.00288 0.01368 0.01656 0.01591 D26 2.13482 -0.00002 0.00032 0.01039 0.01067 2.14549 D27 -2.13093 -0.00004 0.00050 0.01086 0.01135 -2.11959 D28 3.13791 -0.00002 0.00018 0.00163 0.00188 3.13979 D29 -1.00980 -0.00009 -0.00238 -0.00166 -0.00401 -1.01381 D30 1.00763 -0.00010 -0.00221 -0.00119 -0.00333 1.00430 D31 -0.00499 0.00006 0.00004 0.01216 0.01216 0.00717 D32 2.06103 -0.00003 -0.00124 0.00696 0.00570 2.06673 D33 -2.07166 -0.00002 -0.00135 0.00657 0.00524 -2.06643 D34 -2.07358 0.00006 0.00060 0.01218 0.01278 -2.06080 D35 -0.00755 -0.00004 -0.00068 0.00698 0.00631 -0.00124 D36 2.14294 -0.00002 -0.00079 0.00659 0.00585 2.14878 D37 2.05905 0.00007 0.00065 0.01314 0.01376 2.07281 D38 -2.15811 -0.00003 -0.00063 0.00794 0.00730 -2.15082 D39 -0.00762 -0.00001 -0.00074 0.00755 0.00683 -0.00079 D40 0.00913 -0.00015 -0.00295 -0.03431 -0.03722 -0.02809 D41 3.14096 0.00001 -0.00735 -0.00311 -0.01032 3.13064 D42 -2.12395 -0.00009 0.00011 -0.02882 -0.02873 -2.15268 D43 1.00788 0.00007 -0.00430 0.00237 -0.00183 1.00605 D44 2.14186 -0.00009 -0.00001 -0.02966 -0.02971 2.11215 D45 -1.00949 0.00007 -0.00442 0.00154 -0.00281 -1.01230 D46 0.00276 -0.00010 0.00405 -0.00330 0.00074 0.00350 D47 -3.14151 -0.00001 -0.00071 -0.00228 -0.00300 3.13868 D48 -3.13957 -0.00007 0.00508 0.00131 0.00639 -3.13318 D49 -0.00066 0.00002 0.00032 0.00232 0.00265 0.00199 D50 -0.00238 0.00008 -0.00386 0.00071 -0.00316 -0.00554 D51 3.13963 0.00008 -0.00506 -0.00087 -0.00592 3.13371 D52 -3.14129 -0.00001 0.00090 -0.00030 0.00058 -3.14071 D53 0.00071 -0.00001 -0.00031 -0.00189 -0.00218 -0.00147 D54 -0.00035 0.00002 -0.00469 -0.00452 -0.00918 -0.00954 D55 -3.14140 0.00009 -0.00279 0.00314 0.00040 -3.14100 D56 3.14083 0.00002 -0.00350 -0.00296 -0.00646 3.13437 D57 -0.00021 0.00009 -0.00161 0.00470 0.00312 0.00291 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.184781 0.001800 NO RMS Displacement 0.040922 0.001200 NO Predicted change in Energy=-1.668782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031545 -0.100707 -0.013558 2 6 0 -0.009423 -0.019557 1.384872 3 7 0 1.245892 0.017475 2.102534 4 6 0 2.524450 0.099212 1.497087 5 8 0 2.754688 0.198200 0.318504 6 6 0 3.590338 0.068813 2.575174 7 6 0 2.835828 -0.062269 3.887965 8 6 0 1.369045 -0.112042 3.507492 9 8 0 0.465067 -0.225189 4.296168 10 1 0 3.071636 -0.974388 4.437759 11 1 0 2.984411 0.772877 4.573877 12 1 0 4.260831 -0.766818 2.370289 13 1 0 4.181292 0.981825 2.490617 14 6 0 -1.244791 -0.099040 -0.691075 15 6 0 -2.447875 -0.001645 -0.004890 16 6 0 -2.423629 0.099244 1.379602 17 6 0 -1.221698 0.097035 2.076842 18 1 0 -1.228103 0.175775 3.149589 19 1 0 -3.349141 0.183704 1.936412 20 1 0 -3.389292 0.001641 -0.541055 21 1 0 -1.238182 -0.170905 -1.772045 22 1 0 0.887402 -0.163243 -0.568243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400958 0.000000 3 N 2.474602 1.446452 0.000000 4 C 2.975757 2.539136 1.417024 0.000000 5 O 2.821827 2.970668 2.343478 1.204935 0.000000 6 C 4.455144 3.792480 2.392165 1.516348 2.409899 7 C 4.842023 3.789822 2.392074 2.416470 3.579872 8 C 3.789403 2.532635 1.416280 2.328372 3.490831 9 O 4.340030 2.956868 2.341069 3.490150 4.609060 10 H 5.496114 4.441255 3.125766 3.177983 4.294611 11 H 5.559109 4.445306 3.114581 3.183084 4.300143 12 H 4.954889 4.445730 3.126767 2.127794 2.722049 13 H 5.019040 4.448317 3.114025 2.123966 2.714285 14 C 1.389604 2.417025 3.744506 4.362859 4.135630 15 C 2.418375 2.806743 4.252706 5.195202 5.216434 16 C 2.775418 2.417134 3.740950 4.949474 5.286842 17 C 2.413573 1.400723 2.469005 3.790744 4.348980 18 H 3.393183 2.153500 2.691103 4.101009 4.886530 19 H 3.858720 3.391051 4.601038 5.890604 6.314631 20 H 3.400469 3.890136 5.336079 6.255868 6.206929 21 H 2.133818 3.391001 4.606351 4.991753 4.522129 22 H 1.075198 2.153973 2.700782 2.648471 2.098504 6 7 8 9 10 6 C 0.000000 7 C 1.519832 0.000000 8 C 2.415796 1.516143 0.000000 9 O 3.579885 2.411157 1.204984 0.000000 10 H 2.196939 1.090798 2.123171 2.715796 0.000000 11 H 2.204012 1.090881 2.128301 2.724032 1.754728 12 H 1.090788 2.197809 3.175593 4.290711 2.394098 13 H 1.090856 2.202950 3.184229 4.304326 2.974805 14 C 5.837382 6.133548 4.945733 5.273720 6.760378 15 C 6.566712 6.563193 5.188245 5.199452 7.151807 16 C 6.131731 5.829225 4.353956 4.117789 6.379887 17 C 4.837853 4.446241 2.966887 2.806139 5.015435 18 H 4.853737 4.137318 2.637444 2.083804 4.633574 19 H 6.969762 6.490215 4.981670 4.503757 6.987438 20 H 7.643992 7.640184 6.248633 6.189205 8.214913 21 H 6.501568 6.974602 5.888515 6.302953 7.601433 22 H 4.152202 4.864602 4.104415 4.883104 5.521675 11 12 13 14 15 11 H 0.000000 12 H 2.975855 0.000000 13 H 2.411671 1.754582 0.000000 14 C 6.809266 6.334805 6.382304 0.000000 15 C 7.146657 7.157772 7.151267 1.388433 0.000000 16 C 6.316967 6.812749 6.755612 2.390958 1.388374 17 C 4.937944 5.557920 5.490570 2.774949 2.418027 18 H 4.486691 5.623539 5.508676 3.850520 3.386747 19 H 6.886016 7.681368 7.592862 3.378154 2.148322 20 H 8.208618 8.221364 8.213740 2.152098 1.083397 21 H 7.680608 6.910369 6.990692 1.083376 2.148219 22 H 5.631622 4.514344 4.638698 2.136693 3.386378 16 17 18 19 20 16 C 0.000000 17 C 1.389528 0.000000 18 H 2.137287 1.075652 0.000000 19 H 1.083394 2.133834 2.443494 0.000000 20 H 2.151964 3.400139 4.280410 2.484472 0.000000 21 H 3.378039 3.858237 4.933840 4.281887 2.484428 22 H 3.850446 3.393011 4.290987 4.933758 4.279958 21 22 21 H 0.000000 22 H 2.442807 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6147067 0.6197348 0.4518512 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.4695641375 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.30D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.001404 0.031108 -0.003050 Rot= 0.999974 -0.006324 0.000134 -0.003560 Ang= -0.83 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889128570 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035273 -0.002770264 0.000582224 2 6 0.001301122 0.006337248 0.000221292 3 7 -0.000440010 -0.005402450 -0.000999204 4 6 -0.000198745 0.002597013 0.000609194 5 8 -0.000665498 -0.000296620 -0.000549379 6 6 -0.000089525 -0.000048619 0.000084761 7 6 0.000042222 -0.001368950 -0.000090905 8 6 0.000161871 0.002642625 0.000151475 9 8 0.000049694 -0.001384022 0.000346233 10 1 0.000036470 0.000097388 0.000408110 11 1 -0.000091531 0.000139515 -0.000264354 12 1 0.000033576 0.000032405 -0.000297681 13 1 0.000005645 0.000028776 0.000172745 14 6 0.000003023 -0.000113600 0.000038694 15 6 -0.000094560 0.000091695 -0.000123817 16 6 0.000074592 -0.000228257 0.000088079 17 6 -0.000456197 -0.000305614 -0.000069683 18 1 -0.000143416 0.000001441 -0.000194878 19 1 -0.000038543 0.000063080 0.000068954 20 1 0.000072678 -0.000031825 0.000019632 21 1 0.000068567 0.000047043 -0.000082163 22 1 0.000403839 -0.000128010 -0.000119331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337248 RMS 0.001233091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463111 RMS 0.000537331 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 2 out of 61 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= -1.25D-04 DEPred=-1.67D-04 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 6.5377D-01 7.0308D-01 Trust test= 7.49D-01 RLast= 2.34D-01 DXMaxT set to 6.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00474 0.01111 0.01295 0.02035 Eigenvalues --- 0.02175 0.02195 0.02207 0.02211 0.02216 Eigenvalues --- 0.02222 0.02266 0.02394 0.02836 0.03902 Eigenvalues --- 0.04716 0.05266 0.05653 0.08699 0.08778 Eigenvalues --- 0.08848 0.10895 0.15123 0.15985 0.16000 Eigenvalues --- 0.16000 0.16024 0.20297 0.22008 0.22375 Eigenvalues --- 0.22665 0.24653 0.24938 0.25007 0.27434 Eigenvalues --- 0.28581 0.29311 0.30507 0.34680 0.34711 Eigenvalues --- 0.34718 0.34733 0.35198 0.35605 0.35612 Eigenvalues --- 0.35679 0.35737 0.38166 0.42135 0.42772 Eigenvalues --- 0.42975 0.46756 0.46930 0.47237 0.47492 Eigenvalues --- 0.51020 0.58118 1.02742 1.030031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.30765922D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68838 -0.68838 Iteration 1 RMS(Cart)= 0.03827466 RMS(Int)= 0.00070172 Iteration 2 RMS(Cart)= 0.00133389 RMS(Int)= 0.00027021 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00027021 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00001282 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00001296 Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00001409 Iteration 5 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001480 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001523 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64743 -0.00030 -0.00068 0.00004 -0.00061 2.64681 R2 2.62597 -0.00006 0.00012 -0.00027 -0.00015 2.62582 R3 2.03183 0.00041 -0.00013 0.00096 0.00083 2.03266 R4 2.73340 -0.00129 0.00065 -0.00557 -0.00492 2.72848 R5 2.64698 0.00033 -0.00098 0.00140 0.00046 2.64744 R6 2.67779 -0.00088 -0.00014 -0.00168 -0.00163 2.67616 R7 2.67638 0.00042 -0.00118 0.00128 0.00034 2.67672 R8 2.27700 0.00039 -0.00036 0.00065 0.00029 2.27729 R9 2.86548 -0.00005 0.00055 -0.00062 -0.00016 2.86532 R10 2.87207 0.00019 0.00047 -0.00001 0.00020 2.87227 R11 2.06129 0.00005 -0.00004 0.00020 0.00016 2.06145 R12 2.06142 0.00001 -0.00010 0.00002 -0.00008 2.06134 R13 2.86509 0.00006 0.00019 -0.00004 0.00012 2.86522 R14 2.06131 0.00013 -0.00013 0.00032 0.00018 2.06149 R15 2.06147 -0.00007 0.00005 -0.00010 -0.00005 2.06142 R16 2.27709 0.00032 -0.00031 0.00061 0.00031 2.27740 R17 2.62376 0.00003 0.00016 -0.00005 0.00008 2.62384 R18 2.04728 0.00008 -0.00017 0.00034 0.00017 2.04746 R19 2.62365 0.00015 0.00011 0.00021 0.00030 2.62394 R20 2.04732 -0.00007 0.00012 -0.00036 -0.00025 2.04708 R21 2.62583 -0.00002 -0.00006 -0.00007 -0.00012 2.62571 R22 2.04732 0.00007 -0.00015 0.00033 0.00019 2.04751 R23 2.03269 -0.00019 0.00058 -0.00078 -0.00020 2.03249 A1 2.09486 0.00013 -0.00093 0.00121 0.00032 2.09518 A2 2.09999 -0.00017 0.00055 -0.00101 -0.00048 2.09950 A3 2.08834 0.00004 0.00038 -0.00020 0.00016 2.08850 A4 2.10650 -0.00156 0.00228 -0.00597 -0.00407 2.10243 A5 2.07633 0.00001 0.00144 -0.00148 -0.00030 2.07603 A6 2.09886 0.00162 -0.00473 0.00804 0.00294 2.10181 A7 2.18040 -0.00185 0.00280 -0.00814 -0.00714 2.17326 A8 2.17161 0.00169 -0.00534 0.00762 0.00051 2.17211 A9 1.92908 0.00020 0.00114 -0.00061 -0.00039 1.92869 A10 2.20815 -0.00096 0.00046 -0.00355 -0.00330 2.20484 A11 1.90637 0.00017 -0.00118 0.00150 0.00054 1.90691 A12 2.16852 0.00079 0.00062 0.00250 0.00292 2.17143 A13 1.84096 -0.00008 0.00026 -0.00056 -0.00048 1.84047 A14 1.89009 -0.00017 0.00142 -0.00220 -0.00072 1.88937 A15 1.88484 0.00016 -0.00071 0.00116 0.00050 1.88535 A16 1.98376 0.00026 -0.00420 0.00152 -0.00265 1.98111 A17 1.99115 -0.00015 0.00324 0.00033 0.00363 1.99478 A18 1.86882 -0.00003 0.00008 -0.00039 -0.00033 1.86849 A19 1.84040 -0.00001 -0.00027 0.00020 -0.00020 1.84020 A20 1.98249 0.00023 -0.00409 0.00314 -0.00092 1.98158 A21 1.99267 -0.00015 0.00337 -0.00171 0.00168 1.99434 A22 1.88407 0.00008 -0.00165 0.00236 0.00073 1.88480 A23 1.89093 -0.00011 0.00250 -0.00330 -0.00077 1.89016 A24 1.86900 -0.00004 0.00021 -0.00074 -0.00054 1.86846 A25 1.90717 -0.00025 -0.00046 0.00011 -0.00036 1.90680 A26 2.20512 0.00052 -0.00219 0.00279 0.00001 2.20513 A27 2.17076 -0.00025 0.00259 -0.00186 0.00014 2.17090 A28 2.11257 -0.00003 -0.00041 0.00025 -0.00019 2.11238 A29 2.07267 -0.00005 0.00076 -0.00112 -0.00035 2.07232 A30 2.09793 0.00008 -0.00035 0.00087 0.00052 2.09845 A31 2.07464 -0.00002 0.00084 -0.00086 -0.00007 2.07458 A32 2.10433 -0.00001 -0.00037 0.00029 -0.00005 2.10427 A33 2.10419 0.00003 -0.00048 0.00058 0.00012 2.10431 A34 2.11223 0.00001 -0.00075 0.00072 -0.00004 2.11220 A35 2.09816 0.00004 -0.00015 0.00048 0.00034 2.09850 A36 2.07279 -0.00005 0.00090 -0.00121 -0.00031 2.07248 A37 2.09540 -0.00009 -0.00042 0.00027 -0.00012 2.09528 A38 2.09893 0.00020 -0.00037 0.00111 0.00070 2.09963 A39 2.08881 -0.00010 0.00076 -0.00138 -0.00066 2.08815 D1 -3.11128 -0.00074 0.01680 -0.00674 0.01016 -3.10112 D2 -0.02829 0.00054 -0.01787 0.00489 -0.01302 -0.04131 D3 0.02895 -0.00074 0.01892 -0.00551 0.01349 0.04244 D4 3.11193 0.00054 -0.01576 0.00612 -0.00968 3.10225 D5 0.01359 -0.00023 0.00964 -0.00317 0.00649 0.02008 D6 -3.13284 -0.00016 0.00580 -0.00259 0.00322 -3.12963 D7 -3.12665 -0.00023 0.00754 -0.00439 0.00317 -3.12347 D8 0.01011 -0.00016 0.00370 -0.00381 -0.00010 0.01001 D9 0.10472 0.00246 -0.00000 0.00000 0.00000 0.10472 D10 -2.96058 0.00175 0.06186 0.02069 0.08238 -2.87820 D11 -2.97751 0.00122 0.03509 -0.01145 0.02363 -2.95388 D12 0.24037 0.00050 0.09696 0.00923 0.10602 0.34639 D13 0.02630 -0.00052 0.01624 -0.00301 0.01327 0.03958 D14 -3.12548 -0.00047 0.00961 -0.00312 0.00652 -3.11896 D15 3.10956 0.00065 -0.01824 0.00809 -0.01014 3.09942 D16 -0.04223 0.00070 -0.02488 0.00798 -0.01689 -0.05912 D17 0.05058 -0.00044 0.03631 0.00260 0.03901 0.08959 D18 -3.10923 -0.00022 0.02592 0.02971 0.05569 -3.05354 D19 3.12499 0.00027 -0.01812 -0.01524 -0.03336 3.09162 D20 -0.03482 0.00048 -0.02851 0.01187 -0.01668 -0.05150 D21 3.11443 -0.00008 -0.02006 -0.03474 -0.05480 3.05963 D22 -0.04472 0.00076 -0.03907 0.02961 -0.00944 -0.05416 D23 0.03962 -0.00062 0.03410 -0.01628 0.01787 0.05748 D24 -3.11954 0.00022 0.01509 0.04807 0.06324 -3.05631 D25 0.01591 -0.00015 0.01140 -0.00271 0.00870 0.02461 D26 2.14549 0.00002 0.00735 -0.00241 0.00491 2.15041 D27 -2.11959 -0.00002 0.00781 -0.00340 0.00442 -2.11517 D28 3.13979 0.00003 0.00130 0.02357 0.02491 -3.11848 D29 -1.01381 0.00021 -0.00276 0.02387 0.02113 -0.99268 D30 1.00430 0.00017 -0.00229 0.02288 0.02063 1.02493 D31 0.00717 -0.00020 0.00837 -0.00658 0.00180 0.00897 D32 2.06673 0.00002 0.00393 -0.00186 0.00206 2.06880 D33 -2.06643 0.00003 0.00360 -0.00168 0.00193 -2.06449 D34 -2.06080 -0.00009 0.00879 -0.00436 0.00445 -2.05635 D35 -0.00124 0.00013 0.00435 0.00036 0.00472 0.00348 D36 2.14878 0.00014 0.00402 0.00054 0.00459 2.15337 D37 2.07281 -0.00014 0.00947 -0.00534 0.00412 2.07693 D38 -2.15082 0.00008 0.00502 -0.00062 0.00439 -2.14643 D39 -0.00079 0.00009 0.00470 -0.00044 0.00426 0.00346 D40 -0.02809 0.00050 -0.02562 0.01391 -0.01173 -0.03982 D41 3.13064 -0.00033 -0.00710 -0.04895 -0.05600 3.07464 D42 -2.15268 0.00020 -0.01978 0.00887 -0.01092 -2.16361 D43 1.00605 -0.00063 -0.00126 -0.05399 -0.05520 0.95085 D44 2.11215 0.00026 -0.02045 0.01021 -0.01027 2.10188 D45 -1.01230 -0.00057 -0.00193 -0.05264 -0.05454 -1.06684 D46 0.00350 -0.00012 0.00051 -0.00050 0.00000 0.00350 D47 3.13868 0.00005 -0.00207 0.00119 -0.00088 3.13780 D48 -3.13318 -0.00019 0.00440 -0.00108 0.00332 -3.12986 D49 0.00199 -0.00002 0.00183 0.00061 0.00244 0.00443 D50 -0.00554 0.00016 -0.00217 0.00244 0.00026 -0.00527 D51 3.13371 0.00017 -0.00407 0.00101 -0.00306 3.13065 D52 -3.14071 -0.00002 0.00040 0.00075 0.00114 -3.13957 D53 -0.00147 -0.00001 -0.00150 -0.00068 -0.00218 -0.00365 D54 -0.00954 0.00017 -0.00632 -0.00069 -0.00700 -0.01654 D55 -3.14100 0.00012 0.00027 -0.00059 -0.00030 -3.14130 D56 3.13437 0.00016 -0.00445 0.00072 -0.00373 3.13064 D57 0.00291 0.00011 0.00215 0.00082 0.00297 0.00588 Item Value Threshold Converged? Maximum Force 0.001860 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.158283 0.001800 NO RMS Displacement 0.038387 0.001200 NO Predicted change in Energy=-1.187998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026172 -0.118769 0.001955 2 6 0 -0.013450 -0.002695 1.397713 3 7 0 1.237671 0.067752 2.114953 4 6 0 2.511143 0.150187 1.500959 5 8 0 2.728938 0.259893 0.320801 6 6 0 3.586200 0.081004 2.567970 7 6 0 2.841849 -0.087020 3.882476 8 6 0 1.371856 -0.120133 3.512468 9 8 0 0.476681 -0.308948 4.296936 10 1 0 3.079555 -1.016350 4.401992 11 1 0 2.997914 0.725728 4.593144 12 1 0 4.247828 -0.753818 2.332757 13 1 0 4.184208 0.991045 2.504038 14 6 0 -1.234653 -0.137383 -0.683616 15 6 0 -2.442287 -0.018516 -0.008810 16 6 0 -2.427162 0.124739 1.372228 17 6 0 -1.229897 0.143688 2.077075 18 1 0 -1.244024 0.255543 3.146697 19 1 0 -3.356050 0.229481 1.920091 20 1 0 -3.379910 -0.030455 -0.551199 21 1 0 -1.220141 -0.239271 -1.762186 22 1 0 0.897103 -0.195701 -0.544528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400634 0.000000 3 N 2.469180 1.443849 0.000000 4 C 2.959276 2.531324 1.416162 0.000000 5 O 2.799228 2.957935 2.340892 1.205090 0.000000 6 C 4.435490 3.786025 2.391859 1.516261 2.411777 7 C 4.825453 3.786012 2.391961 2.416041 3.580311 8 C 3.778648 2.530820 1.416458 2.327491 3.488958 9 O 4.328497 2.956267 2.341380 3.488170 4.604985 10 H 5.459992 4.429431 3.130233 3.178032 4.290436 11 H 5.562129 4.450807 3.110115 3.182735 4.306072 12 H 4.909481 4.426847 3.127852 2.127249 2.717095 13 H 5.021893 4.453291 3.112223 2.124231 2.723769 14 C 1.389525 2.416901 3.739847 4.345808 4.108130 15 C 2.418217 2.806743 4.249694 5.181151 5.189192 16 C 2.775193 2.417208 3.739771 4.940048 5.263946 17 C 2.413288 1.400966 2.469027 3.785146 4.332479 18 H 3.393033 2.154053 2.694174 4.101321 4.875462 19 H 3.858576 3.391130 4.600696 5.882679 6.291719 20 H 3.400196 3.889998 5.332923 6.240872 6.177597 21 H 2.133606 3.390728 4.600795 4.972149 4.492574 22 H 1.075639 2.153755 2.694111 2.628456 2.076531 6 7 8 9 10 6 C 0.000000 7 C 1.519939 0.000000 8 C 2.415751 1.516206 0.000000 9 O 3.579175 2.411442 1.205147 0.000000 10 H 2.196477 1.090896 2.123838 2.699334 0.000000 11 H 2.205238 1.090855 2.127770 2.741333 1.754434 12 H 1.090873 2.196138 3.172457 4.275214 2.390714 13 H 1.090814 2.205503 3.187628 4.318591 2.975251 14 C 5.819032 6.121242 4.939768 5.269155 6.726691 15 C 6.556855 6.562689 5.192052 5.210007 7.137336 16 C 6.131250 5.840262 4.367279 4.144189 6.387916 17 C 4.841456 4.460024 2.983132 2.836383 5.032126 18 H 4.867901 4.165703 2.667912 2.145350 4.678334 19 H 6.973996 6.508846 5.001099 4.541929 7.009203 20 H 7.633369 7.640089 6.253056 6.201231 8.199437 21 H 6.477171 6.955943 5.878317 6.292616 7.555681 22 H 4.122554 4.836550 4.085379 4.861004 5.468511 11 12 13 14 15 11 H 0.000000 12 H 2.976690 0.000000 13 H 2.417033 1.754403 0.000000 14 C 6.819368 6.287773 6.387373 0.000000 15 C 7.164332 7.126095 7.158495 1.388478 0.000000 16 C 6.337738 6.800732 6.763260 2.391084 1.388530 17 C 4.954166 5.556650 5.496621 2.774966 2.418081 18 H 4.506365 5.642849 5.515404 3.850426 3.386468 19 H 6.911174 7.678289 7.601083 3.378492 2.148750 20 H 8.228773 8.186747 8.221546 2.151998 1.083266 21 H 7.688525 6.850693 6.994378 1.083469 2.148651 22 H 5.626554 4.451699 4.637583 2.137084 3.386726 16 17 18 19 20 16 C 0.000000 17 C 1.389464 0.000000 18 H 2.136741 1.075548 0.000000 19 H 1.083493 2.133666 2.442517 0.000000 20 H 2.152066 3.400104 4.279981 2.485038 0.000000 21 H 3.378454 3.858326 4.933816 4.282639 2.484893 22 H 3.850633 3.392951 4.291059 4.934008 4.280209 21 22 21 H 0.000000 22 H 2.442808 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6159203 0.6200515 0.4533470 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7604432768 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.40D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.005321 0.032884 0.004953 Rot= 0.999981 -0.005052 -0.000274 -0.003480 Ang= -0.70 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889061024 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501749 -0.003937121 0.000267190 2 6 0.000058323 0.009361307 -0.000884986 3 7 0.000560358 -0.007002827 -0.000390636 4 6 -0.000045948 0.001371725 0.000294012 5 8 0.000709232 0.000870962 0.000074708 6 6 0.000039576 0.000880816 -0.000063307 7 6 -0.000080912 0.000562206 0.000163923 8 6 -0.000203416 -0.003177329 0.000428594 9 8 -0.000778308 0.001346566 -0.000885627 10 1 -0.000482406 0.000213827 0.000276700 11 1 0.000455188 0.000325230 -0.000226171 12 1 -0.000077499 0.000118399 -0.000463255 13 1 0.000125304 0.000088339 0.000465568 14 6 -0.000177862 -0.000029322 -0.000026096 15 6 0.000158630 -0.000045511 -0.000114659 16 6 -0.000065265 0.000001711 0.000538900 17 6 0.000570840 -0.001008477 -0.000019771 18 1 0.000179081 0.000073840 0.000613190 19 1 -0.000013214 0.000034206 -0.000023449 20 1 -0.000014314 -0.000003779 0.000028934 21 1 -0.000018728 0.000028615 -0.000023660 22 1 -0.000396910 -0.000073384 -0.000030101 ------------------------------------------------------------------- Cartesian Forces: Max 0.009361307 RMS 0.001628955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004437880 RMS 0.000980817 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 2 out of 61 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= 6.75D-05 DEPred=-1.19D-04 R=-5.69D-01 Trust test=-5.69D-01 RLast= 2.12D-01 DXMaxT set to 3.27D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00342 0.00505 0.01148 0.01413 0.02171 Eigenvalues --- 0.02177 0.02200 0.02210 0.02217 0.02221 Eigenvalues --- 0.02230 0.02392 0.02412 0.02761 0.03958 Eigenvalues --- 0.04816 0.05263 0.05651 0.08699 0.08810 Eigenvalues --- 0.08884 0.11284 0.15138 0.15985 0.15999 Eigenvalues --- 0.16000 0.16023 0.20308 0.22007 0.22371 Eigenvalues --- 0.22659 0.24623 0.24782 0.25000 0.27554 Eigenvalues --- 0.28636 0.29311 0.30506 0.34676 0.34711 Eigenvalues --- 0.34718 0.34750 0.35207 0.35605 0.35612 Eigenvalues --- 0.35679 0.35762 0.38129 0.42523 0.42796 Eigenvalues --- 0.43190 0.46743 0.46984 0.47245 0.47493 Eigenvalues --- 0.50839 0.73770 1.02756 1.030221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.72417214D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43320 0.26763 0.29917 Iteration 1 RMS(Cart)= 0.02585927 RMS(Int)= 0.00032018 Iteration 2 RMS(Cart)= 0.00064304 RMS(Int)= 0.00017162 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017162 Iteration 1 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000714 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000776 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000815 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64681 0.00012 0.00064 -0.00028 0.00035 2.64717 R2 2.62582 0.00023 0.00003 0.00008 0.00012 2.62594 R3 2.03266 -0.00032 -0.00042 0.00024 -0.00018 2.03248 R4 2.72848 -0.00018 0.00250 -0.00199 0.00052 2.72900 R5 2.64744 -0.00038 0.00017 0.00005 0.00021 2.64765 R6 2.67616 0.00057 0.00098 -0.00052 0.00034 2.67650 R7 2.67672 -0.00064 0.00032 0.00002 0.00023 2.67695 R8 2.27729 0.00013 -0.00001 0.00013 0.00012 2.27741 R9 2.86532 0.00024 -0.00015 0.00018 0.00006 2.86537 R10 2.87227 0.00033 -0.00032 0.00046 0.00029 2.87255 R11 2.06145 -0.00004 -0.00007 0.00004 -0.00004 2.06141 R12 2.06134 0.00012 0.00009 0.00006 0.00015 2.06149 R13 2.86522 -0.00012 -0.00015 -0.00004 -0.00014 2.86508 R14 2.06149 -0.00016 -0.00005 -0.00008 -0.00012 2.06137 R15 2.06142 0.00016 0.00001 0.00014 0.00015 2.06157 R16 2.27740 -0.00021 -0.00004 0.00002 -0.00002 2.27738 R17 2.62384 0.00007 -0.00012 0.00008 -0.00003 2.62381 R18 2.04746 0.00002 -0.00003 0.00007 0.00005 2.04751 R19 2.62394 0.00013 -0.00021 0.00023 0.00003 2.62397 R20 2.04708 -0.00000 0.00009 -0.00009 0.00000 2.04708 R21 2.62571 -0.00031 0.00009 -0.00024 -0.00015 2.62556 R22 2.04751 0.00000 -0.00004 0.00007 0.00002 2.04753 R23 2.03249 0.00062 -0.00014 0.00029 0.00014 2.03264 A1 2.09518 -0.00033 0.00022 -0.00006 0.00014 2.09532 A2 2.09950 0.00040 0.00003 0.00021 0.00025 2.09975 A3 2.08850 -0.00007 -0.00026 -0.00014 -0.00039 2.08811 A4 2.10243 0.00379 0.00132 0.00176 0.00325 2.10568 A5 2.07603 0.00016 -0.00046 -0.00006 -0.00039 2.07564 A6 2.10181 -0.00383 0.00039 -0.00182 -0.00127 2.10054 A7 2.17326 0.00434 0.00283 0.00092 0.00491 2.17817 A8 2.17211 -0.00444 0.00203 -0.00355 -0.00038 2.17173 A9 1.92869 0.00030 -0.00027 -0.00028 0.00019 1.92887 A10 2.20484 0.00107 0.00167 -0.00074 0.00097 2.20581 A11 1.90691 -0.00050 0.00021 -0.00022 -0.00021 1.90670 A12 2.17143 -0.00057 -0.00192 0.00095 -0.00093 2.17050 A13 1.84047 0.00018 0.00016 -0.00004 0.00025 1.84073 A14 1.88937 -0.00042 -0.00021 -0.00085 -0.00110 1.88827 A15 1.88535 0.00029 0.00002 0.00076 0.00073 1.88608 A16 1.98111 0.00053 0.00333 0.00075 0.00406 1.98517 A17 1.99478 -0.00061 -0.00347 -0.00049 -0.00401 1.99077 A18 1.86849 0.00002 0.00015 -0.00013 0.00003 1.86852 A19 1.84020 -0.00017 0.00023 -0.00046 -0.00007 1.84013 A20 1.98158 0.00081 0.00230 0.00205 0.00431 1.98589 A21 1.99434 -0.00074 -0.00241 -0.00171 -0.00416 1.99018 A22 1.88480 -0.00035 0.00031 -0.00016 0.00010 1.88490 A23 1.89016 0.00047 -0.00065 0.00041 -0.00029 1.88986 A24 1.86846 -0.00002 0.00022 -0.00012 0.00012 1.86858 A25 1.90680 0.00020 0.00041 -0.00014 0.00015 1.90695 A26 2.20513 -0.00154 0.00095 -0.00108 -0.00010 2.20503 A27 2.17090 0.00137 -0.00120 0.00148 0.00031 2.17120 A28 2.11238 0.00005 0.00029 -0.00004 0.00026 2.11265 A29 2.07232 -0.00000 -0.00013 -0.00008 -0.00021 2.07211 A30 2.09845 -0.00004 -0.00014 0.00011 -0.00003 2.09842 A31 2.07458 0.00010 -0.00033 0.00017 -0.00014 2.07444 A32 2.10427 -0.00002 0.00019 -0.00008 0.00010 2.10437 A33 2.10431 -0.00008 0.00014 -0.00008 0.00005 2.10436 A34 2.11220 -0.00026 0.00035 -0.00042 -0.00006 2.11213 A35 2.09850 0.00011 -0.00013 0.00022 0.00009 2.09859 A36 2.07248 0.00016 -0.00021 0.00019 -0.00002 2.07245 A37 2.09528 0.00031 0.00025 0.00035 0.00058 2.09586 A38 2.09963 -0.00034 -0.00024 -0.00008 -0.00029 2.09933 A39 2.08815 0.00003 0.00005 -0.00029 -0.00022 2.08793 D1 -3.10112 -0.00080 -0.01306 0.00001 -0.01311 -3.11423 D2 -0.04131 0.00081 0.01515 -0.00173 0.01343 -0.02788 D3 0.04244 -0.00090 -0.01587 0.00099 -0.01493 0.02751 D4 3.10225 0.00071 0.01234 -0.00075 0.01161 3.11386 D5 0.02008 -0.00030 -0.00786 0.00086 -0.00702 0.01306 D6 -3.12963 -0.00023 -0.00435 0.00018 -0.00417 -3.13380 D7 -3.12347 -0.00021 -0.00508 -0.00012 -0.00521 -3.12868 D8 0.01001 -0.00013 -0.00156 -0.00080 -0.00236 0.00765 D9 0.10472 0.00352 -0.00000 0.00000 -0.00001 0.10472 D10 -2.87820 0.00175 -0.07358 0.02524 -0.04823 -2.92643 D11 -2.95388 0.00169 -0.02865 0.00169 -0.02697 -2.98085 D12 0.34639 -0.00008 -0.10223 0.02693 -0.07520 0.27119 D13 0.03958 -0.00083 -0.01458 0.00178 -0.01282 0.02676 D14 -3.11896 -0.00075 -0.00787 0.00031 -0.00757 -3.12653 D15 3.09942 0.00115 0.01367 0.00021 0.01386 3.11328 D16 -0.05912 0.00123 0.02038 -0.00126 0.01911 -0.04001 D17 0.08959 -0.00033 -0.03789 0.01860 -0.01939 0.07020 D18 -3.05354 -0.00093 -0.04283 0.00571 -0.03723 -3.09077 D19 3.09162 0.00078 0.02678 -0.00388 0.02295 3.11457 D20 -0.05150 0.00018 0.02185 -0.01677 0.00510 -0.04640 D21 3.05963 0.00180 0.03978 -0.00252 0.03720 3.09683 D22 -0.05416 0.00073 0.02233 -0.01247 0.00983 -0.04433 D23 0.05748 -0.00016 -0.02495 0.01952 -0.00546 0.05203 D24 -3.05631 -0.00122 -0.04240 0.00956 -0.03282 -3.08913 D25 0.02461 -0.00012 -0.00988 0.00724 -0.00266 0.02194 D26 2.15041 0.00039 -0.00598 0.00765 0.00168 2.15209 D27 -2.11517 0.00035 -0.00590 0.00744 0.00153 -2.11364 D28 -3.11848 -0.00071 -0.01468 -0.00535 -0.02006 -3.13855 D29 -0.99268 -0.00020 -0.01078 -0.00494 -0.01572 -1.00840 D30 1.02493 -0.00024 -0.01070 -0.00515 -0.01587 1.00906 D31 0.00897 -0.00000 -0.00466 0.00411 -0.00054 0.00843 D32 2.06880 -0.00010 -0.00288 0.00474 0.00189 2.07068 D33 -2.06449 -0.00005 -0.00266 0.00487 0.00220 -2.06229 D34 -2.05635 0.00010 -0.00635 0.00476 -0.00160 -2.05795 D35 0.00348 0.00001 -0.00456 0.00539 0.00083 0.00431 D36 2.15337 0.00005 -0.00435 0.00553 0.00115 2.15452 D37 2.07693 0.00014 -0.00645 0.00473 -0.00171 2.07522 D38 -2.14643 0.00004 -0.00467 0.00536 0.00072 -2.14571 D39 0.00346 0.00008 -0.00446 0.00550 0.00103 0.00450 D40 -0.03982 0.00010 0.01778 -0.01420 0.00358 -0.03624 D41 3.07464 0.00108 0.03483 -0.00453 0.03029 3.10493 D42 -2.16361 -0.00058 0.01479 -0.01628 -0.00150 -2.16511 D43 0.95085 0.00040 0.03183 -0.00661 0.02521 0.97606 D44 2.10188 -0.00062 0.01471 -0.01627 -0.00154 2.10034 D45 -1.06684 0.00037 0.03176 -0.00660 0.02517 -1.04167 D46 0.00350 -0.00019 -0.00022 0.00001 -0.00021 0.00330 D47 3.13780 0.00004 0.00140 -0.00014 0.00126 3.13906 D48 -3.12986 -0.00026 -0.00379 0.00070 -0.00310 -3.13296 D49 0.00443 -0.00004 -0.00218 0.00055 -0.00163 0.00281 D50 -0.00527 0.00015 0.00080 0.00003 0.00083 -0.00445 D51 3.13065 0.00028 0.00351 -0.00088 0.00262 3.13327 D52 -3.13957 -0.00007 -0.00082 0.00018 -0.00064 -3.14021 D53 -0.00365 0.00005 0.00189 -0.00073 0.00115 -0.00250 D54 -0.01654 0.00036 0.00672 -0.00094 0.00577 -0.01077 D55 -3.14130 0.00029 0.00005 0.00052 0.00056 -3.14074 D56 3.13064 0.00024 0.00405 -0.00004 0.00401 3.13465 D57 0.00588 0.00016 -0.00262 0.00142 -0.00121 0.00467 Item Value Threshold Converged? Maximum Force 0.004457 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.098463 0.001800 NO RMS Displacement 0.025772 0.001200 NO Predicted change in Energy=-1.375261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029250 -0.101734 -0.008629 2 6 0 -0.009346 -0.004972 1.388704 3 7 0 1.243398 0.039635 2.105736 4 6 0 2.520483 0.114177 1.497856 5 8 0 2.745904 0.218756 0.318599 6 6 0 3.589031 0.069341 2.572720 7 6 0 2.837037 -0.071474 3.886246 8 6 0 1.369365 -0.113729 3.508343 9 8 0 0.467596 -0.256844 4.294912 10 1 0 3.071213 -0.986916 4.431259 11 1 0 2.988913 0.759657 4.576385 12 1 0 4.255059 -0.766986 2.356098 13 1 0 4.184114 0.980436 2.496333 14 6 0 -1.241198 -0.110942 -0.688370 15 6 0 -2.445937 -0.009833 -0.005575 16 6 0 -2.424429 0.105671 1.377991 17 6 0 -1.223732 0.115530 2.077005 18 1 0 -1.233114 0.205272 3.148838 19 1 0 -3.350999 0.193741 1.932693 20 1 0 -3.386232 -0.015456 -0.543428 21 1 0 -1.231708 -0.193962 -1.768638 22 1 0 0.891035 -0.169368 -0.561163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400820 0.000000 3 N 2.471873 1.444123 0.000000 4 C 2.969386 2.534984 1.416340 0.000000 5 O 2.812699 2.964217 2.341681 1.205155 0.000000 6 C 4.447987 3.788896 2.391851 1.516291 2.411276 7 C 4.835966 3.787352 2.392122 2.416418 3.580592 8 C 3.784886 2.530917 1.416579 2.327890 3.489968 9 O 4.334902 2.955834 2.341422 3.489343 4.607379 10 H 5.487169 4.439729 3.130938 3.181283 4.298074 11 H 5.556407 4.442468 3.109560 3.180159 4.298880 12 H 4.938603 4.438656 3.127846 2.126449 2.720412 13 H 5.019797 4.447806 3.112151 2.124860 2.718663 14 C 1.389587 2.417214 3.742048 4.356662 4.125491 15 C 2.418436 2.807314 4.251032 5.190473 5.206972 16 C 2.775358 2.417640 3.739910 4.946372 5.278962 17 C 2.413267 1.401075 2.468464 3.788741 4.342886 18 H 3.393101 2.154038 2.692324 4.101650 4.882932 19 H 3.858763 3.391468 4.600237 5.888099 6.306993 20 H 3.400409 3.890579 5.334283 6.250834 6.196857 21 H 2.133552 3.390973 4.603422 4.984363 4.510908 22 H 1.075544 2.153995 2.698183 2.641034 2.089297 6 7 8 9 10 6 C 0.000000 7 C 1.520090 0.000000 8 C 2.415745 1.516133 0.000000 9 O 3.579902 2.411560 1.205138 0.000000 10 H 2.199542 1.090830 2.123797 2.707474 0.000000 11 H 2.202579 1.090935 2.127546 2.733046 1.754524 12 H 1.090854 2.199062 3.175161 4.285338 2.399199 13 H 1.090895 2.202950 3.184992 4.310249 2.975393 14 C 5.830808 6.128676 4.942413 5.270138 6.750912 15 C 6.563133 6.562003 5.187962 5.200373 7.146967 16 C 6.131101 5.831445 4.356536 4.123549 6.381087 17 C 4.838446 4.449513 2.970764 2.813959 5.020403 18 H 4.858341 4.145660 2.646489 2.102249 4.646843 19 H 6.970591 6.494498 4.985885 4.512735 6.991537 20 H 7.640148 7.638994 6.248376 6.190298 8.209131 21 H 6.492784 6.967597 5.883753 6.297477 7.588322 22 H 4.142148 4.855508 4.097899 4.875286 5.508706 11 12 13 14 15 11 H 0.000000 12 H 2.977153 0.000000 13 H 2.409121 1.754475 0.000000 14 C 6.809510 6.317280 6.384940 0.000000 15 C 7.150110 7.145218 7.155261 1.388462 0.000000 16 C 6.321526 6.806893 6.759345 2.390983 1.388545 17 C 4.940463 5.556427 5.492604 2.774687 2.417983 18 H 4.491186 5.629722 5.511171 3.850223 3.386374 19 H 6.892304 7.678177 7.597007 3.378470 2.148828 20 H 8.213145 8.207398 8.218399 2.152044 1.083269 21 H 7.679997 6.888136 6.992876 1.083495 2.148638 22 H 5.626596 4.492685 4.638394 2.136823 3.386667 16 17 18 19 20 16 C 0.000000 17 C 1.389385 0.000000 18 H 2.136598 1.075624 0.000000 19 H 1.083505 2.133591 2.442248 0.000000 20 H 2.152112 3.400034 4.279890 2.485192 0.000000 21 H 3.378407 3.858084 4.933655 4.282705 2.484950 22 H 3.850749 3.393131 4.291442 4.934169 4.280072 21 22 21 H 0.000000 22 H 2.442261 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6152514 0.6201578 0.4524747 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6480343201 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.33D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.003483 -0.019575 -0.003568 Rot= 0.999992 0.003150 0.000184 0.002340 Ang= 0.45 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889199589 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058266 -0.002896398 0.000282571 2 6 0.000055329 0.006230260 -0.000348422 3 7 0.000245498 -0.006018470 -0.000207606 4 6 -0.000216151 0.003417619 0.000245877 5 8 0.000054572 -0.000270044 -0.000106100 6 6 0.000004116 -0.000131043 -0.000047156 7 6 -0.000020584 -0.000438982 -0.000059881 8 6 -0.000129420 0.000272207 0.000326122 9 8 0.000025865 -0.000229609 -0.000170092 10 1 -0.000047604 0.000114186 0.000157426 11 1 0.000057339 0.000151167 -0.000142981 12 1 0.000035403 0.000007636 -0.000083266 13 1 -0.000019153 0.000007799 0.000100567 14 6 -0.000060843 -0.000059832 -0.000008711 15 6 0.000048420 0.000034292 -0.000049206 16 6 0.000008986 -0.000027202 0.000101323 17 6 0.000039006 -0.000164427 -0.000000269 18 1 -0.000005768 0.000007409 0.000041338 19 1 0.000000822 0.000015948 -0.000014491 20 1 -0.000006647 -0.000018357 -0.000002054 21 1 -0.000005840 0.000012653 -0.000002959 22 1 -0.000005082 -0.000016813 -0.000012029 ------------------------------------------------------------------- Cartesian Forces: Max 0.006230260 RMS 0.001207741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002708960 RMS 0.000392324 Search for a local minimum. Step number 5 out of a maximum of 129 on scan point 2 out of 61 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= -1.39D-04 DEPred=-1.38D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.4975D-01 4.0827D-01 Trust test= 1.01D+00 RLast= 1.36D-01 DXMaxT set to 4.08D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00367 0.00533 0.01173 0.01554 0.02104 Eigenvalues --- 0.02178 0.02196 0.02209 0.02216 0.02220 Eigenvalues --- 0.02235 0.02384 0.02406 0.02557 0.03885 Eigenvalues --- 0.04778 0.05262 0.05650 0.08702 0.08814 Eigenvalues --- 0.08874 0.10871 0.15134 0.15978 0.16000 Eigenvalues --- 0.16000 0.16023 0.20276 0.22009 0.22324 Eigenvalues --- 0.22663 0.24655 0.24896 0.24981 0.27506 Eigenvalues --- 0.28628 0.29306 0.30507 0.34648 0.34711 Eigenvalues --- 0.34717 0.34743 0.35194 0.35605 0.35612 Eigenvalues --- 0.35677 0.35725 0.37985 0.42147 0.42797 Eigenvalues --- 0.42899 0.46734 0.46935 0.47207 0.47487 Eigenvalues --- 0.50574 0.67004 1.02717 1.029671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.00010719D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02254 0.11563 -0.16150 0.02333 Iteration 1 RMS(Cart)= 0.00541007 RMS(Int)= 0.00001915 Iteration 2 RMS(Cart)= 0.00002888 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64717 -0.00005 -0.00005 -0.00021 -0.00026 2.64690 R2 2.62594 0.00004 -0.00002 0.00018 0.00016 2.62610 R3 2.03248 0.00000 0.00012 -0.00006 0.00006 2.03254 R4 2.72900 -0.00010 -0.00069 0.00061 -0.00008 2.72891 R5 2.64765 -0.00003 0.00010 -0.00023 -0.00013 2.64752 R6 2.67650 -0.00006 -0.00021 0.00001 -0.00020 2.67629 R7 2.67695 0.00006 0.00009 0.00023 0.00031 2.67726 R8 2.27741 0.00009 0.00006 -0.00001 0.00005 2.27746 R9 2.86537 0.00002 -0.00004 0.00017 0.00013 2.86551 R10 2.87255 0.00006 0.00002 0.00029 0.00031 2.87287 R11 2.06141 0.00003 0.00002 0.00007 0.00009 2.06150 R12 2.06149 -0.00001 -0.00000 -0.00001 -0.00001 2.06148 R13 2.86508 -0.00002 0.00001 -0.00005 -0.00004 2.86503 R14 2.06137 -0.00003 0.00003 -0.00020 -0.00017 2.06120 R15 2.06157 0.00003 -0.00000 0.00019 0.00018 2.06175 R16 2.27738 -0.00010 0.00005 -0.00028 -0.00022 2.27716 R17 2.62381 -0.00002 0.00001 -0.00006 -0.00005 2.62376 R18 2.04751 0.00000 0.00003 -0.00006 -0.00003 2.04748 R19 2.62397 0.00005 0.00004 0.00014 0.00018 2.62415 R20 2.04708 0.00001 -0.00004 0.00009 0.00006 2.04714 R21 2.62556 -0.00004 -0.00002 -0.00016 -0.00017 2.62538 R22 2.04753 -0.00001 0.00003 -0.00009 -0.00006 2.04747 R23 2.03264 0.00004 -0.00004 0.00028 0.00024 2.03288 A1 2.09532 -0.00003 0.00008 -0.00021 -0.00013 2.09519 A2 2.09975 0.00003 -0.00008 0.00028 0.00020 2.09995 A3 2.08811 0.00000 0.00000 -0.00007 -0.00007 2.08804 A4 2.10568 0.00026 -0.00057 0.00245 0.00191 2.10759 A5 2.07564 0.00006 -0.00010 0.00028 0.00020 2.07583 A6 2.10054 -0.00026 0.00054 -0.00248 -0.00192 2.09862 A7 2.17817 0.00028 -0.00097 0.00265 0.00172 2.17989 A8 2.17173 -0.00030 0.00024 -0.00299 -0.00270 2.16903 A9 1.92887 0.00011 -0.00009 0.00033 0.00028 1.92915 A10 2.20581 0.00007 -0.00045 0.00060 0.00012 2.20594 A11 1.90670 -0.00006 0.00011 -0.00027 -0.00018 1.90652 A12 2.17050 -0.00001 0.00036 -0.00012 0.00022 2.17072 A13 1.84073 0.00002 -0.00007 0.00015 0.00008 1.84081 A14 1.88827 -0.00003 -0.00017 0.00040 0.00023 1.88850 A15 1.88608 0.00003 0.00011 -0.00004 0.00007 1.88615 A16 1.98517 0.00016 -0.00013 0.00154 0.00141 1.98658 A17 1.99077 -0.00019 0.00030 -0.00209 -0.00179 1.98898 A18 1.86852 0.00000 -0.00005 0.00008 0.00004 1.86856 A19 1.84013 0.00002 -0.00002 -0.00005 -0.00008 1.84005 A20 1.98589 0.00023 0.00011 0.00260 0.00272 1.98861 A21 1.99018 -0.00026 0.00002 -0.00313 -0.00310 1.98708 A22 1.88490 -0.00004 0.00016 0.00035 0.00051 1.88540 A23 1.88986 0.00005 -0.00020 0.00012 -0.00008 1.88978 A24 1.86858 0.00001 -0.00008 0.00017 0.00010 1.86867 A25 1.90695 -0.00007 -0.00003 -0.00025 -0.00030 1.90665 A26 2.20503 -0.00008 0.00007 -0.00088 -0.00080 2.20423 A27 2.17120 0.00015 -0.00006 0.00114 0.00109 2.17229 A28 2.11265 -0.00001 -0.00001 -0.00012 -0.00012 2.11252 A29 2.07211 0.00001 -0.00008 0.00031 0.00023 2.07234 A30 2.09842 -0.00000 0.00008 -0.00019 -0.00011 2.09831 A31 2.07444 0.00002 -0.00004 0.00030 0.00026 2.07470 A32 2.10437 -0.00001 0.00001 -0.00014 -0.00013 2.10424 A33 2.10436 -0.00001 0.00003 -0.00016 -0.00013 2.10423 A34 2.11213 -0.00002 0.00002 -0.00036 -0.00034 2.11179 A35 2.09859 0.00000 0.00005 -0.00011 -0.00006 2.09853 A36 2.07245 0.00002 -0.00007 0.00048 0.00040 2.07286 A37 2.09586 -0.00000 0.00001 0.00015 0.00016 2.09602 A38 2.09933 0.00001 0.00010 -0.00014 -0.00004 2.09930 A39 2.08793 -0.00001 -0.00012 0.00000 -0.00012 2.08781 D1 -3.11423 -0.00061 0.00054 -0.00356 -0.00303 -3.11726 D2 -0.02788 0.00050 -0.00089 0.00173 0.00084 -0.02704 D3 0.02751 -0.00065 0.00089 -0.00358 -0.00269 0.02481 D4 3.11386 0.00045 -0.00054 0.00172 0.00118 3.11504 D5 0.01306 -0.00019 0.00041 -0.00040 0.00001 0.01307 D6 -3.13380 -0.00014 0.00015 -0.00039 -0.00024 -3.13404 D7 -3.12868 -0.00014 0.00007 -0.00039 -0.00033 -3.12901 D8 0.00765 -0.00009 -0.00019 -0.00038 -0.00057 0.00707 D9 0.10472 0.00271 -0.00000 0.00000 -0.00000 0.10472 D10 -2.92643 0.00162 0.00820 0.00016 0.00836 -2.91807 D11 -2.98085 0.00158 0.00147 -0.00546 -0.00399 -2.98484 D12 0.27119 0.00048 0.00967 -0.00530 0.00438 0.27557 D13 0.02676 -0.00051 0.00099 -0.00245 -0.00146 0.02530 D14 -3.12653 -0.00044 0.00040 -0.00136 -0.00095 -3.12748 D15 3.11328 0.00061 -0.00047 0.00299 0.00252 3.11580 D16 -0.04001 0.00067 -0.00106 0.00408 0.00302 -0.03699 D17 0.07020 -0.00067 0.00372 -0.00890 -0.00518 0.06502 D18 -3.09077 -0.00046 0.00598 0.00287 0.00886 -3.08191 D19 3.11457 0.00027 -0.00348 -0.00926 -0.01274 3.10183 D20 -0.04640 0.00048 -0.00122 0.00252 0.00130 -0.04510 D21 3.09683 0.00050 -0.00605 0.00309 -0.00296 3.09387 D22 -0.04433 0.00065 0.00024 0.00133 0.00157 -0.04276 D23 0.05203 -0.00047 0.00119 0.00306 0.00425 0.05628 D24 -3.08913 -0.00032 0.00749 0.00130 0.00878 -3.08035 D25 0.02194 -0.00029 0.00076 -0.00694 -0.00619 0.01576 D26 2.15209 -0.00010 0.00047 -0.00483 -0.00436 2.14773 D27 -2.11364 -0.00010 0.00038 -0.00454 -0.00416 -2.11780 D28 -3.13855 -0.00009 0.00295 0.00455 0.00750 -3.13105 D29 -1.00840 0.00010 0.00266 0.00667 0.00933 -0.99907 D30 1.00906 0.00010 0.00257 0.00696 0.00953 1.01859 D31 0.00843 0.00001 -0.00005 0.00837 0.00832 0.01675 D32 2.07068 0.00010 0.00019 0.01019 0.01038 2.08107 D33 -2.06229 0.00009 0.00019 0.01001 0.01020 -2.05209 D34 -2.05795 -0.00006 0.00028 0.00693 0.00721 -2.05074 D35 0.00431 0.00003 0.00052 0.00875 0.00927 0.01358 D36 2.15452 0.00002 0.00052 0.00857 0.00909 2.16361 D37 2.07522 -0.00004 0.00021 0.00726 0.00747 2.08269 D38 -2.14571 0.00004 0.00045 0.00908 0.00953 -2.13618 D39 0.00450 0.00003 0.00045 0.00889 0.00935 0.01384 D40 -0.03624 0.00027 -0.00067 -0.00725 -0.00792 -0.04415 D41 3.10493 0.00013 -0.00681 -0.00553 -0.01235 3.09259 D42 -2.16511 0.00001 -0.00087 -0.01047 -0.01134 -2.17645 D43 0.97606 -0.00013 -0.00702 -0.00875 -0.01577 0.96029 D44 2.10034 0.00000 -0.00076 -0.01091 -0.01167 2.08867 D45 -1.04167 -0.00014 -0.00690 -0.00920 -0.01610 -1.05777 D46 0.00330 -0.00012 -0.00002 -0.00022 -0.00024 0.00305 D47 3.13906 0.00003 -0.00002 0.00007 0.00005 3.13911 D48 -3.13296 -0.00017 0.00024 -0.00023 0.00001 -3.13295 D49 0.00281 -0.00002 0.00024 0.00006 0.00030 0.00311 D50 -0.00445 0.00011 0.00013 -0.00052 -0.00039 -0.00483 D51 3.13327 0.00017 -0.00023 -0.00002 -0.00024 3.13303 D52 -3.14021 -0.00004 0.00013 -0.00081 -0.00068 -3.14089 D53 -0.00250 0.00002 -0.00022 -0.00031 -0.00053 -0.00303 D54 -0.01077 0.00021 -0.00062 0.00188 0.00125 -0.00951 D55 -3.14074 0.00014 -0.00004 0.00079 0.00075 -3.13999 D56 3.13465 0.00014 -0.00027 0.00138 0.00111 3.13576 D57 0.00467 0.00008 0.00031 0.00030 0.00061 0.00528 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.017495 0.001800 NO RMS Displacement 0.005408 0.001200 NO Predicted change in Energy=-9.903068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029684 -0.097687 -0.010993 2 6 0 -0.007564 0.001509 1.385996 3 7 0 1.244911 0.047641 2.103312 4 6 0 2.523118 0.121391 1.497947 5 8 0 2.751163 0.219036 0.318573 6 6 0 3.589651 0.065880 2.574412 7 6 0 2.834535 -0.071492 3.886703 8 6 0 1.367726 -0.113347 3.505511 9 8 0 0.463977 -0.266102 4.287800 10 1 0 3.066358 -0.984089 4.437283 11 1 0 2.986154 0.763449 4.572439 12 1 0 4.250560 -0.774180 2.356321 13 1 0 4.190874 0.973262 2.502138 14 6 0 -1.242983 -0.111799 -0.688412 15 6 0 -2.446600 -0.013238 -0.003326 16 6 0 -2.422980 0.104414 1.380119 17 6 0 -1.220938 0.118396 2.076563 18 1 0 -1.228473 0.209030 3.148463 19 1 0 -3.348822 0.190775 1.936245 20 1 0 -3.387933 -0.022729 -0.539365 21 1 0 -1.235565 -0.196390 -1.768561 22 1 0 0.889716 -0.163731 -0.565251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400681 0.000000 3 N 2.473054 1.444079 0.000000 4 C 2.973499 2.535992 1.416234 0.000000 5 O 2.818163 2.966022 2.341680 1.205181 0.000000 6 C 4.450917 3.788989 2.391668 1.516361 2.411499 7 C 4.836990 3.786343 2.391983 2.416679 3.580908 8 C 3.784020 2.529222 1.416745 2.328163 3.490122 9 O 4.330322 2.952022 2.341000 3.489053 4.606663 10 H 5.491662 4.441932 3.135213 3.186988 4.302398 11 H 5.553799 4.438054 3.104979 3.174766 4.294994 12 H 4.937844 4.435634 3.126232 2.126713 2.717919 13 H 5.027512 4.451625 3.113605 2.124969 2.722054 14 C 1.389672 2.417078 3.742827 4.360970 4.132393 15 C 2.418403 2.807014 4.250751 5.193269 5.212899 16 C 2.775590 2.417614 3.738937 4.947530 5.283160 17 C 2.413228 1.401007 2.467008 3.788503 4.344910 18 H 3.393130 2.154060 2.689984 4.099551 4.883224 19 H 3.858966 3.391548 4.598997 5.888684 6.310902 20 H 3.400387 3.890308 5.334035 6.253954 6.203468 21 H 2.133760 3.390925 4.604748 4.989865 4.519149 22 H 1.075575 2.154015 2.700383 2.646901 2.095863 6 7 8 9 10 6 C 0.000000 7 C 1.520256 0.000000 8 C 2.415785 1.516109 0.000000 9 O 3.579909 2.412115 1.205020 0.000000 10 H 2.201490 1.090740 2.124085 2.703745 0.000000 11 H 2.200664 1.091031 2.127537 2.739045 1.754590 12 H 1.090901 2.200219 3.173021 4.281000 2.403498 13 H 1.090887 2.201859 3.187105 4.314438 2.973306 14 C 5.833690 6.128577 4.940121 5.263099 6.753078 15 C 6.564093 6.559429 5.183729 5.191258 7.145227 16 C 6.130216 5.827124 4.351341 4.114172 6.376827 17 C 4.836566 4.445169 2.965937 2.806483 5.016909 18 H 4.854312 4.139049 2.640390 2.094809 4.640060 19 H 6.968878 6.488989 4.980052 4.502886 6.984986 20 H 7.641344 7.636201 6.243840 6.180450 8.206650 21 H 6.497146 6.968739 5.882164 6.290692 7.592069 22 H 4.147271 4.859087 4.099041 4.872765 5.516893 11 12 13 14 15 11 H 0.000000 12 H 2.978960 0.000000 13 H 2.404479 1.754531 0.000000 14 C 6.806483 6.315707 6.394041 0.000000 15 C 7.145326 7.141353 7.162862 1.388435 0.000000 16 C 6.315375 6.801546 6.764384 2.391227 1.388640 17 C 4.934076 5.550877 5.495418 2.774629 2.417750 18 H 4.483098 5.622631 5.510999 3.850293 3.386298 19 H 6.885448 7.671910 7.601285 3.378600 2.148852 20 H 8.208386 8.203429 8.226850 2.151967 1.083298 21 H 7.678051 6.888109 7.003798 1.083481 2.148535 22 H 5.625884 4.494831 4.647502 2.136883 3.386652 16 17 18 19 20 16 C 0.000000 17 C 1.389293 0.000000 18 H 2.136547 1.075751 0.000000 19 H 1.083475 2.133733 2.442475 0.000000 20 H 2.152143 3.399833 4.279843 2.485108 0.000000 21 H 3.378554 3.858015 4.933715 4.282679 2.484707 22 H 3.851016 3.393175 4.291544 4.934406 4.280051 21 22 21 H 0.000000 22 H 2.442507 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6153538 0.6203151 0.4526133 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6910481687 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.33D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.001183 0.003746 -0.001696 Rot= 1.000000 -0.000512 0.000080 -0.000241 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889201397 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124495 -0.002784738 0.000253482 2 6 0.000012370 0.005947509 -0.000188544 3 7 0.000142107 -0.005673103 -0.000103828 4 6 -0.000208771 0.001635850 0.000039794 5 8 -0.000184584 0.000439964 -0.000058874 6 6 -0.000037248 0.000567710 0.000042304 7 6 -0.000012592 -0.000134162 -0.000016698 8 6 0.000099317 -0.000155974 -0.000002170 9 8 0.000257022 -0.000056601 0.000256221 10 1 0.000005448 0.000082495 0.000047958 11 1 -0.000008817 0.000087415 -0.000024532 12 1 -0.000118655 -0.000019488 -0.000074772 13 1 0.000113657 -0.000031139 0.000068280 14 6 -0.000029011 0.000003935 0.000037785 15 6 -0.000031175 0.000019523 -0.000032885 16 6 0.000046880 -0.000036587 -0.000077010 17 6 -0.000221483 0.000096563 0.000014723 18 1 -0.000083688 0.000017344 -0.000191560 19 1 -0.000004280 -0.000002194 0.000009460 20 1 0.000008751 -0.000009678 -0.000002009 21 1 0.000015576 0.000001294 -0.000005447 22 1 0.000114681 0.000004064 0.000008322 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947509 RMS 0.001094823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682168 RMS 0.000445922 Search for a local minimum. Step number 6 out of a maximum of 129 on scan point 2 out of 61 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= -1.81D-06 DEPred=-9.90D-06 R= 1.83D-01 Trust test= 1.83D-01 RLast= 5.10D-02 DXMaxT set to 4.08D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00210 0.00552 0.01058 0.01955 0.02126 Eigenvalues --- 0.02192 0.02198 0.02209 0.02217 0.02221 Eigenvalues --- 0.02246 0.02379 0.02405 0.03362 0.03905 Eigenvalues --- 0.04914 0.05264 0.05652 0.08700 0.08829 Eigenvalues --- 0.08994 0.10470 0.15159 0.15973 0.16000 Eigenvalues --- 0.16000 0.16022 0.20300 0.22011 0.22342 Eigenvalues --- 0.22662 0.24660 0.24891 0.25017 0.27659 Eigenvalues --- 0.28673 0.29302 0.30508 0.34634 0.34714 Eigenvalues --- 0.34733 0.34743 0.35227 0.35605 0.35612 Eigenvalues --- 0.35680 0.35753 0.38100 0.42298 0.42779 Eigenvalues --- 0.42901 0.46775 0.46964 0.47183 0.47489 Eigenvalues --- 0.51022 0.93366 1.02649 1.031721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.30401237D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95102 0.63092 -0.24403 -0.20982 -0.12808 Iteration 1 RMS(Cart)= 0.00426619 RMS(Int)= 0.00006317 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00006262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006262 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000222 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64690 -0.00007 -0.00012 0.00010 -0.00001 2.64689 R2 2.62610 -0.00002 0.00003 -0.00004 -0.00001 2.62609 R3 2.03254 0.00009 0.00015 -0.00007 0.00008 2.03262 R4 2.72891 0.00002 -0.00123 0.00036 -0.00087 2.72804 R5 2.64752 0.00016 0.00010 0.00008 0.00019 2.64771 R6 2.67629 -0.00025 -0.00037 0.00008 -0.00024 2.67606 R7 2.67726 0.00036 0.00001 0.00029 0.00034 2.67760 R8 2.27746 0.00006 0.00010 0.00002 0.00013 2.27759 R9 2.86551 -0.00007 0.00007 -0.00021 -0.00014 2.86536 R10 2.87287 -0.00004 0.00031 -0.00032 -0.00006 2.87280 R11 2.06150 -0.00004 0.00002 -0.00004 -0.00001 2.06149 R12 2.06148 0.00003 0.00004 -0.00002 0.00003 2.06150 R13 2.86503 0.00002 -0.00000 -0.00006 -0.00008 2.86495 R14 2.06120 -0.00004 -0.00003 -0.00007 -0.00010 2.06110 R15 2.06175 0.00005 0.00007 0.00005 0.00012 2.06187 R16 2.27716 -0.00002 0.00005 -0.00002 0.00002 2.27718 R17 2.62376 -0.00005 0.00004 -0.00010 -0.00007 2.62370 R18 2.04748 0.00001 0.00006 -0.00002 0.00004 2.04752 R19 2.62415 0.00000 0.00013 -0.00008 0.00004 2.62419 R20 2.04714 -0.00001 -0.00006 0.00001 -0.00005 2.04709 R21 2.62538 0.00005 -0.00013 0.00010 -0.00003 2.62535 R22 2.04747 0.00001 0.00005 -0.00002 0.00004 2.04751 R23 2.03288 -0.00019 0.00011 -0.00024 -0.00012 2.03275 A1 2.09519 0.00008 0.00002 0.00012 0.00015 2.09535 A2 2.09995 -0.00011 0.00008 -0.00021 -0.00014 2.09981 A3 2.08804 0.00003 -0.00010 0.00009 -0.00001 2.08803 A4 2.10759 -0.00100 0.00085 -0.00160 -0.00083 2.10675 A5 2.07583 -0.00003 -0.00007 -0.00012 -0.00024 2.07559 A6 2.09862 0.00107 -0.00053 0.00156 0.00096 2.09957 A7 2.17989 -0.00113 0.00088 -0.00169 -0.00123 2.17866 A8 2.16903 0.00126 -0.00091 0.00223 0.00091 2.16994 A9 1.92915 -0.00004 0.00018 -0.00028 -0.00038 1.92877 A10 2.20594 -0.00028 -0.00047 0.00014 -0.00036 2.20558 A11 1.90652 0.00014 -0.00015 0.00026 0.00016 1.90668 A12 2.17072 0.00014 0.00055 -0.00040 0.00012 2.17083 A13 1.84081 -0.00003 0.00003 -0.00011 -0.00013 1.84067 A14 1.88850 -0.00010 -0.00063 -0.00008 -0.00069 1.88781 A15 1.88615 0.00011 0.00046 0.00017 0.00064 1.88680 A16 1.98658 0.00017 0.00062 -0.00056 0.00007 1.98665 A17 1.98898 -0.00016 -0.00042 0.00057 0.00017 1.98915 A18 1.86856 -0.00000 -0.00008 0.00001 -0.00007 1.86849 A19 1.84005 0.00006 -0.00016 0.00020 -0.00002 1.84003 A20 1.98861 0.00014 0.00131 -0.00046 0.00086 1.98947 A21 1.98708 -0.00017 -0.00108 0.00038 -0.00069 1.98639 A22 1.88540 -0.00002 -0.00003 0.00037 0.00036 1.88576 A23 1.88978 -0.00002 0.00004 -0.00048 -0.00043 1.88935 A24 1.86867 0.00001 -0.00008 -0.00000 -0.00009 1.86858 A25 1.90665 -0.00012 -0.00011 -0.00006 -0.00017 1.90648 A26 2.20423 0.00047 -0.00042 0.00088 0.00040 2.20463 A27 2.17229 -0.00035 0.00066 -0.00083 -0.00022 2.17207 A28 2.11252 0.00000 0.00002 0.00005 0.00006 2.11259 A29 2.07234 -0.00002 -0.00011 -0.00008 -0.00019 2.07215 A30 2.09831 0.00001 0.00010 0.00003 0.00013 2.09843 A31 2.07470 -0.00003 0.00004 -0.00021 -0.00018 2.07452 A32 2.10424 0.00001 -0.00002 0.00010 0.00008 2.10432 A33 2.10423 0.00002 -0.00001 0.00011 0.00010 2.10433 A34 2.11179 0.00007 -0.00017 0.00033 0.00015 2.11194 A35 2.09853 -0.00003 0.00014 -0.00010 0.00005 2.09858 A36 2.07286 -0.00004 0.00003 -0.00023 -0.00020 2.07265 A37 2.09602 -0.00008 0.00021 -0.00021 0.00001 2.09603 A38 2.09930 0.00013 -0.00000 0.00025 0.00024 2.09953 A39 2.08781 -0.00005 -0.00021 -0.00003 -0.00025 2.08756 D1 -3.11726 -0.00055 -0.00092 0.00190 0.00098 -3.11628 D2 -0.02704 0.00044 0.00005 -0.00157 -0.00153 -0.02857 D3 0.02481 -0.00060 -0.00048 0.00179 0.00133 0.02614 D4 3.11504 0.00039 0.00050 -0.00167 -0.00119 3.11385 D5 0.01307 -0.00019 -0.00010 0.00060 0.00051 0.01357 D6 -3.13404 -0.00012 -0.00025 0.00051 0.00026 -3.13378 D7 -3.12901 -0.00013 -0.00054 0.00070 0.00016 -3.12885 D8 0.00707 -0.00007 -0.00069 0.00061 -0.00008 0.00699 D9 0.10472 0.00268 -0.00000 0.00000 0.00001 0.10472 D10 -2.91807 0.00158 0.01087 -0.00297 0.00787 -2.91019 D11 -2.98484 0.00172 -0.00099 0.00357 0.00259 -2.98225 D12 0.27557 0.00061 0.00989 0.00060 0.01045 0.28602 D13 0.02530 -0.00043 0.00012 0.00167 0.00180 0.02710 D14 -3.12748 -0.00036 -0.00037 0.00165 0.00129 -3.12620 D15 3.11580 0.00049 0.00112 -0.00187 -0.00075 3.11504 D16 -0.03699 0.00056 0.00064 -0.00190 -0.00127 -0.03825 D17 0.06502 -0.00054 0.00891 -0.00106 0.00789 0.07291 D18 -3.08191 -0.00084 0.00154 -0.00245 -0.00087 -3.08278 D19 3.10183 0.00052 -0.00067 0.00172 0.00104 3.10288 D20 -0.04510 0.00022 -0.00804 0.00033 -0.00771 -0.05281 D21 3.09387 0.00061 -0.00046 0.00232 0.00189 3.09577 D22 -0.04276 0.00061 -0.00481 0.00468 -0.00011 -0.04286 D23 0.05628 -0.00027 0.00900 -0.00016 0.00885 0.06513 D24 -3.08035 -0.00027 0.00464 0.00220 0.00685 -3.07350 D25 0.01576 -0.00008 0.00381 -0.00037 0.00345 0.01920 D26 2.14773 0.00006 0.00422 -0.00113 0.00308 2.15081 D27 -2.11780 0.00006 0.00404 -0.00107 0.00298 -2.11482 D28 -3.13105 -0.00037 -0.00338 -0.00172 -0.00509 -3.13614 D29 -0.99907 -0.00024 -0.00298 -0.00248 -0.00546 -1.00453 D30 1.01859 -0.00023 -0.00316 -0.00242 -0.00557 1.01302 D31 0.01675 -0.00007 0.00144 0.00027 0.00171 0.01846 D32 2.08107 0.00003 0.00202 0.00061 0.00262 2.08368 D33 -2.05209 0.00001 0.00211 0.00053 0.00264 -2.04946 D34 -2.05074 -0.00003 0.00186 0.00075 0.00261 -2.04813 D35 0.01358 0.00007 0.00243 0.00108 0.00351 0.01710 D36 2.16361 0.00005 0.00252 0.00100 0.00353 2.16714 D37 2.08269 -0.00004 0.00179 0.00072 0.00251 2.08520 D38 -2.13618 0.00006 0.00237 0.00105 0.00342 -2.13276 D39 0.01384 0.00005 0.00246 0.00098 0.00344 0.01728 D40 -0.04415 0.00021 -0.00626 -0.00009 -0.00635 -0.05050 D41 3.09259 0.00021 -0.00201 -0.00239 -0.00439 3.08820 D42 -2.17645 0.00002 -0.00769 0.00015 -0.00754 -2.18399 D43 0.96029 0.00002 -0.00344 -0.00216 -0.00559 0.95471 D44 2.08867 0.00003 -0.00760 0.00021 -0.00740 2.08127 D45 -1.05777 0.00003 -0.00335 -0.00209 -0.00545 -1.06322 D46 0.00305 -0.00009 -0.00001 0.00028 0.00027 0.00332 D47 3.13911 0.00004 0.00005 0.00013 0.00018 3.13930 D48 -3.13295 -0.00015 0.00014 0.00038 0.00052 -3.13243 D49 0.00311 -0.00003 0.00020 0.00023 0.00044 0.00354 D50 -0.00483 0.00010 0.00019 -0.00018 0.00001 -0.00482 D51 3.13303 0.00015 -0.00025 -0.00017 -0.00043 3.13260 D52 -3.14089 -0.00002 0.00012 -0.00003 0.00009 -3.14080 D53 -0.00303 0.00002 -0.00032 -0.00002 -0.00034 -0.00337 D54 -0.00951 0.00016 -0.00024 -0.00082 -0.00106 -0.01057 D55 -3.13999 0.00009 0.00024 -0.00079 -0.00055 -3.14054 D56 3.13576 0.00011 0.00019 -0.00082 -0.00063 3.13513 D57 0.00528 0.00005 0.00067 -0.00079 -0.00012 0.00516 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.027288 0.001800 NO RMS Displacement 0.004259 0.001200 NO Predicted change in Energy=-9.871130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029155 -0.100211 -0.008978 2 6 0 -0.008270 0.000929 1.387886 3 7 0 1.243767 0.047762 2.104989 4 6 0 2.521170 0.120377 1.498088 5 8 0 2.747308 0.223905 0.318781 6 6 0 3.589039 0.067465 2.573253 7 6 0 2.835650 -0.072145 3.886261 8 6 0 1.368743 -0.120258 3.506354 9 8 0 0.466741 -0.280542 4.289173 10 1 0 3.071743 -0.982696 4.438310 11 1 0 2.984176 0.764666 4.570491 12 1 0 4.251269 -0.771195 2.353826 13 1 0 4.188494 0.976010 2.500689 14 6 0 -1.241706 -0.113906 -0.687736 15 6 0 -2.445970 -0.012423 -0.004285 16 6 0 -2.423569 0.108084 1.378956 17 6 0 -1.222321 0.122040 2.076735 18 1 0 -1.231216 0.215440 3.148322 19 1 0 -3.349824 0.197167 1.934001 20 1 0 -3.386703 -0.021781 -0.541325 21 1 0 -1.232975 -0.200286 -1.767754 22 1 0 0.890809 -0.168400 -0.562122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400677 0.000000 3 N 2.472061 1.443616 0.000000 4 C 2.970533 2.534656 1.416107 0.000000 5 O 2.814467 2.964105 2.341411 1.205248 0.000000 6 C 4.448298 3.788160 2.391644 1.516286 2.411561 7 C 4.835368 3.786173 2.391945 2.416471 3.580833 8 C 3.783131 2.529577 1.416924 2.327901 3.489916 9 O 4.330420 2.953359 2.341413 3.488778 4.606459 10 H 5.492971 4.445120 3.138109 3.188229 4.304842 11 H 5.549749 4.434750 3.101882 3.173191 4.292501 12 H 4.935088 4.435413 3.126928 2.126131 2.719105 13 H 5.024464 4.449937 3.112818 2.125390 2.720919 14 C 1.389669 2.417180 3.742062 4.357976 4.127884 15 C 2.418414 2.807258 4.250508 5.191073 5.208681 16 C 2.775422 2.417691 3.738999 4.946189 5.279712 17 C 2.413140 1.401107 2.467368 3.787949 4.342665 18 H 3.393101 2.154240 2.691133 4.100330 4.882113 19 H 3.858814 3.391568 4.599200 5.887656 6.307509 20 H 3.400394 3.890524 5.333767 6.251591 6.198891 21 H 2.133657 3.390937 4.603685 4.986197 4.514003 22 H 1.075616 2.153961 2.699035 2.643093 2.092005 6 7 8 9 10 6 C 0.000000 7 C 1.520222 0.000000 8 C 2.415705 1.516067 0.000000 9 O 3.579697 2.411949 1.205033 0.000000 10 H 2.202015 1.090688 2.124276 2.702091 0.000000 11 H 2.200207 1.091093 2.127228 2.740269 1.754540 12 H 1.090893 2.200228 3.171907 4.278897 2.404389 13 H 1.090901 2.201959 3.188128 4.316137 2.972884 14 C 5.831213 6.127645 4.940129 5.264617 6.755516 15 C 6.562881 6.560139 5.185388 5.195147 7.150052 16 C 6.130208 5.829104 4.354262 4.119987 6.383409 17 C 4.837219 4.447384 2.969197 2.812452 5.023591 18 H 4.856692 4.143267 2.645877 2.104899 4.649199 19 H 6.969454 6.491837 4.983767 4.510124 6.992866 20 H 7.639996 7.636998 6.245613 6.184635 8.211678 21 H 6.493678 6.966923 5.881459 6.291411 7.593286 22 H 4.143266 4.855903 4.096735 4.871086 5.515785 11 12 13 14 15 11 H 0.000000 12 H 2.979597 0.000000 13 H 2.403982 1.754490 0.000000 14 C 6.802861 6.313153 6.390699 0.000000 15 C 7.142753 7.140689 7.160167 1.388401 0.000000 16 C 6.313533 6.802718 6.762466 2.391087 1.388660 17 C 4.932180 5.552912 5.494171 2.774590 2.417859 18 H 4.482604 5.626928 5.511002 3.850185 3.386219 19 H 6.884235 7.674021 7.599603 3.378525 2.148914 20 H 8.205929 8.202570 8.223931 2.151961 1.083273 21 H 7.673907 6.884061 6.999685 1.083502 2.148599 22 H 5.621078 4.489857 4.643836 2.136906 3.386680 16 17 18 19 20 16 C 0.000000 17 C 1.389276 0.000000 18 H 2.136326 1.075687 0.000000 19 H 1.083494 2.133609 2.442010 0.000000 20 H 2.152202 3.399923 4.279708 2.485264 0.000000 21 H 3.378519 3.857993 4.933624 4.282758 2.484862 22 H 3.850887 3.393117 4.291587 4.934292 4.280075 21 22 21 H 0.000000 22 H 2.442339 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6154529 0.6202748 0.4527303 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7046146147 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.34D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000802 0.002911 0.000803 Rot= 1.000000 -0.000807 -0.000066 -0.000275 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889211029 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024485 -0.002929436 0.000216074 2 6 -0.000220795 0.006138935 -0.000373792 3 7 0.000330481 -0.006297544 0.000003468 4 6 -0.000174252 0.003004846 0.000033939 5 8 0.000004190 0.000022896 0.000021452 6 6 0.000006049 0.000163033 -0.000007966 7 6 0.000006287 -0.000193411 -0.000002803 8 6 -0.000040624 0.000054787 0.000158520 9 8 0.000065903 -0.000036785 -0.000074818 10 1 0.000028258 0.000067950 0.000027057 11 1 -0.000024186 0.000075889 -0.000027798 12 1 -0.000042223 -0.000043918 0.000020974 13 1 0.000036108 -0.000039801 -0.000010449 14 6 -0.000019212 0.000010976 -0.000005532 15 6 0.000019164 0.000004618 -0.000002724 16 6 -0.000004140 0.000017357 0.000008756 17 6 0.000021368 -0.000000848 0.000009236 18 1 -0.000006128 -0.000011189 -0.000005915 19 1 -0.000002143 -0.000002708 -0.000008540 20 1 -0.000006119 -0.000004981 0.000001323 21 1 -0.000004507 -0.000002377 0.000005697 22 1 0.000002035 0.000001710 0.000013840 ------------------------------------------------------------------- Cartesian Forces: Max 0.006297544 RMS 0.001202660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777953 RMS 0.000395842 Search for a local minimum. Step number 7 out of a maximum of 129 on scan point 2 out of 61 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= -9.63D-06 DEPred=-9.87D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 6.8662D-01 8.9117D-02 Trust test= 9.76D-01 RLast= 2.97D-02 DXMaxT set to 4.08D-01 ITU= 1 0 1 -1 1 1 0 Eigenvalues --- 0.00188 0.00599 0.01070 0.02101 0.02164 Eigenvalues --- 0.02193 0.02208 0.02216 0.02219 0.02222 Eigenvalues --- 0.02291 0.02394 0.02666 0.03560 0.03900 Eigenvalues --- 0.04871 0.05263 0.05652 0.08701 0.08839 Eigenvalues --- 0.09050 0.11304 0.15280 0.15981 0.15999 Eigenvalues --- 0.16000 0.16018 0.20581 0.22012 0.22386 Eigenvalues --- 0.22661 0.24661 0.24879 0.25051 0.27722 Eigenvalues --- 0.28754 0.29302 0.30507 0.34643 0.34714 Eigenvalues --- 0.34728 0.34757 0.35334 0.35605 0.35612 Eigenvalues --- 0.35680 0.35756 0.38206 0.42325 0.42766 Eigenvalues --- 0.42917 0.46791 0.46976 0.47193 0.47496 Eigenvalues --- 0.51270 0.87518 1.02611 1.030951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.51222272D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33970 -0.62303 -0.92229 -0.01924 0.14582 RFO-DIIS coefs: 0.07905 Iteration 1 RMS(Cart)= 0.00529878 RMS(Int)= 0.00003884 Iteration 2 RMS(Cart)= 0.00002511 RMS(Int)= 0.00003332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003332 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64689 -0.00003 -0.00006 -0.00004 -0.00010 2.64680 R2 2.62609 0.00001 0.00010 -0.00001 0.00009 2.62618 R3 2.03262 -0.00001 0.00001 -0.00001 0.00000 2.03262 R4 2.72804 0.00014 -0.00031 0.00031 -0.00000 2.72804 R5 2.64771 -0.00002 0.00013 -0.00011 0.00002 2.64773 R6 2.67606 -0.00003 -0.00015 -0.00003 -0.00020 2.67586 R7 2.67760 0.00006 0.00069 -0.00021 0.00047 2.67806 R8 2.27759 -0.00002 0.00015 -0.00009 0.00007 2.27765 R9 2.86536 0.00001 -0.00013 0.00014 0.00001 2.86538 R10 2.87280 0.00002 -0.00002 0.00008 0.00009 2.87289 R11 2.06149 0.00000 0.00002 0.00003 0.00005 2.06154 R12 2.06150 -0.00001 0.00002 -0.00008 -0.00006 2.06144 R13 2.86495 0.00001 -0.00016 0.00009 -0.00006 2.86489 R14 2.06110 -0.00004 -0.00025 -0.00000 -0.00026 2.06085 R15 2.06187 0.00004 0.00026 0.00002 0.00028 2.06214 R16 2.27718 -0.00009 -0.00016 -0.00001 -0.00017 2.27701 R17 2.62370 0.00000 -0.00016 0.00010 -0.00005 2.62364 R18 2.04752 -0.00001 0.00000 -0.00000 0.00000 2.04753 R19 2.62419 0.00001 0.00010 -0.00003 0.00006 2.62425 R20 2.04709 0.00000 0.00002 -0.00002 -0.00001 2.04708 R21 2.62535 0.00000 -0.00010 0.00004 -0.00007 2.62529 R22 2.04751 -0.00000 -0.00002 0.00003 0.00001 2.04752 R23 2.03275 -0.00001 -0.00004 0.00004 0.00000 2.03275 A1 2.09535 -0.00003 0.00012 -0.00017 -0.00006 2.09529 A2 2.09981 0.00000 -0.00005 -0.00002 -0.00008 2.09974 A3 2.08803 0.00003 -0.00007 0.00020 0.00013 2.08816 A4 2.10675 -0.00004 0.00024 -0.00008 0.00018 2.10693 A5 2.07559 0.00007 -0.00020 0.00024 0.00006 2.07565 A6 2.09957 0.00002 0.00005 -0.00027 -0.00020 2.09937 A7 2.17866 -0.00002 -0.00014 0.00016 0.00025 2.17891 A8 2.16994 0.00006 -0.00014 -0.00004 0.00004 2.16998 A9 1.92877 0.00007 -0.00039 0.00012 -0.00013 1.92865 A10 2.20558 0.00003 0.00010 -0.00007 0.00003 2.20561 A11 1.90668 -0.00003 0.00015 -0.00008 0.00003 1.90671 A12 2.17083 0.00000 -0.00022 0.00016 -0.00005 2.17078 A13 1.84067 0.00002 -0.00009 0.00010 0.00002 1.84069 A14 1.88781 -0.00000 -0.00054 0.00011 -0.00043 1.88738 A15 1.88680 -0.00000 0.00073 -0.00020 0.00053 1.88732 A16 1.98665 0.00009 0.00134 -0.00163 -0.00029 1.98636 A17 1.98915 -0.00011 -0.00142 0.00158 0.00016 1.98931 A18 1.86849 0.00001 -0.00001 0.00004 0.00003 1.86852 A19 1.84003 0.00001 0.00000 -0.00017 -0.00016 1.83987 A20 1.98947 0.00014 0.00289 -0.00112 0.00176 1.99124 A21 1.98639 -0.00016 -0.00306 0.00121 -0.00184 1.98455 A22 1.88576 0.00001 0.00085 0.00039 0.00124 1.88700 A23 1.88935 -0.00001 -0.00069 -0.00037 -0.00107 1.88829 A24 1.86858 0.00001 0.00002 0.00005 0.00008 1.86866 A25 1.90648 -0.00004 -0.00034 0.00015 -0.00022 1.90626 A26 2.20463 0.00001 0.00024 -0.00042 -0.00016 2.20447 A27 2.17207 0.00003 0.00009 0.00027 0.00038 2.17245 A28 2.11259 -0.00001 0.00003 -0.00001 0.00002 2.11261 A29 2.07215 0.00001 -0.00006 0.00002 -0.00004 2.07211 A30 2.09843 -0.00000 0.00002 -0.00000 0.00002 2.09845 A31 2.07452 0.00002 -0.00011 0.00011 0.00001 2.07453 A32 2.10432 -0.00000 0.00005 -0.00000 0.00004 2.10436 A33 2.10433 -0.00001 0.00006 -0.00011 -0.00005 2.10429 A34 2.11194 -0.00001 0.00007 -0.00010 -0.00003 2.11191 A35 2.09858 -0.00001 -0.00006 0.00003 -0.00003 2.09855 A36 2.07265 0.00001 -0.00001 0.00008 0.00007 2.07272 A37 2.09603 -0.00003 0.00008 -0.00006 0.00002 2.09605 A38 2.09953 0.00002 0.00024 -0.00010 0.00014 2.09968 A39 2.08756 0.00001 -0.00031 0.00015 -0.00016 2.08740 D1 -3.11628 -0.00054 -0.00237 0.00246 0.00007 -3.11621 D2 -0.02857 0.00048 0.00077 0.00003 0.00081 -0.02776 D3 0.02614 -0.00061 -0.00229 0.00208 -0.00022 0.02592 D4 3.11385 0.00042 0.00085 -0.00034 0.00052 3.11437 D5 0.01357 -0.00020 -0.00044 -0.00006 -0.00050 0.01307 D6 -3.13378 -0.00013 -0.00036 0.00005 -0.00031 -3.13409 D7 -3.12885 -0.00013 -0.00052 0.00031 -0.00021 -3.12906 D8 0.00699 -0.00006 -0.00044 0.00042 -0.00002 0.00697 D9 0.10472 0.00278 0.00001 0.00000 -0.00000 0.10472 D10 -2.91019 0.00158 0.00083 -0.00254 -0.00170 -2.91190 D11 -2.98225 0.00174 -0.00319 0.00244 -0.00076 -2.98301 D12 0.28602 0.00054 -0.00237 -0.00010 -0.00245 0.28356 D13 0.02710 -0.00048 -0.00085 0.00017 -0.00068 0.02643 D14 -3.12620 -0.00042 0.00003 -0.00067 -0.00064 -3.12683 D15 3.11504 0.00053 0.00232 -0.00224 0.00007 3.11511 D16 -0.03825 0.00060 0.00319 -0.00307 0.00011 -0.03815 D17 0.07291 -0.00068 -0.00210 -0.00047 -0.00260 0.07031 D18 -3.08278 -0.00065 -0.00266 0.00058 -0.00212 -3.08489 D19 3.10288 0.00038 -0.00286 0.00176 -0.00110 3.10178 D20 -0.05281 0.00041 -0.00342 0.00281 -0.00061 -0.05342 D21 3.09577 0.00063 0.00739 0.00049 0.00785 3.10362 D22 -0.04286 0.00068 0.00557 0.00170 0.00724 -0.03562 D23 0.06513 -0.00042 0.00809 -0.00174 0.00634 0.07147 D24 -3.07350 -0.00036 0.00626 -0.00053 0.00573 -3.06777 D25 0.01920 -0.00024 -0.00253 -0.00270 -0.00523 0.01397 D26 2.15081 -0.00012 -0.00129 -0.00451 -0.00579 2.14502 D27 -2.11482 -0.00011 -0.00120 -0.00451 -0.00571 -2.12053 D28 -3.13614 -0.00020 -0.00307 -0.00167 -0.00476 -3.14090 D29 -1.00453 -0.00008 -0.00183 -0.00348 -0.00532 -1.00985 D30 1.01302 -0.00008 -0.00174 -0.00349 -0.00523 1.00779 D31 0.01846 -0.00001 0.00701 0.00159 0.00860 0.02706 D32 2.08368 0.00009 0.00965 0.00134 0.01099 2.09467 D33 -2.04946 0.00009 0.00954 0.00148 0.01102 -2.03843 D34 -2.04813 -0.00007 0.00698 0.00229 0.00928 -2.03885 D35 0.01710 0.00003 0.00962 0.00204 0.01167 0.02876 D36 2.16714 0.00002 0.00952 0.00219 0.01170 2.17884 D37 2.08520 -0.00006 0.00706 0.00229 0.00934 2.09454 D38 -2.13276 0.00004 0.00970 0.00204 0.01174 -2.12103 D39 0.01728 0.00003 0.00959 0.00218 0.01177 0.02905 D40 -0.05050 0.00025 -0.00933 -0.00000 -0.00934 -0.05984 D41 3.08820 0.00020 -0.00755 -0.00118 -0.00875 3.07945 D42 -2.18399 0.00008 -0.01319 0.00120 -0.01199 -2.19598 D43 0.95471 0.00002 -0.01141 0.00002 -0.01139 0.94331 D44 2.08127 0.00007 -0.01331 0.00113 -0.01217 2.06910 D45 -1.06322 0.00001 -0.01152 -0.00005 -0.01157 -1.07480 D46 0.00332 -0.00010 0.00017 -0.00012 0.00005 0.00337 D47 3.13930 0.00004 0.00046 0.00006 0.00051 3.13981 D48 -3.13243 -0.00017 0.00009 -0.00023 -0.00014 -3.13257 D49 0.00354 -0.00003 0.00038 -0.00005 0.00032 0.00386 D50 -0.00482 0.00010 -0.00024 0.00032 0.00008 -0.00474 D51 3.13260 0.00017 -0.00013 0.00038 0.00025 3.13285 D52 -3.14080 -0.00004 -0.00053 0.00015 -0.00038 -3.14118 D53 -0.00337 0.00003 -0.00041 0.00020 -0.00021 -0.00359 D54 -0.01057 0.00020 0.00059 -0.00035 0.00024 -0.01033 D55 -3.14054 0.00013 -0.00028 0.00048 0.00020 -3.14034 D56 3.13513 0.00013 0.00047 -0.00040 0.00007 3.13520 D57 0.00516 0.00007 -0.00040 0.00043 0.00003 0.00519 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.024318 0.001800 NO RMS Displacement 0.005299 0.001200 NO Predicted change in Energy=-1.278178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029323 -0.098584 -0.009673 2 6 0 -0.008043 -0.000289 1.387337 3 7 0 1.244067 0.044506 2.104441 4 6 0 2.521516 0.117744 1.497957 5 8 0 2.747997 0.221053 0.318660 6 6 0 3.589136 0.065159 2.573394 7 6 0 2.835204 -0.067315 3.886884 8 6 0 1.368921 -0.124474 3.505951 9 8 0 0.467185 -0.290944 4.287646 10 1 0 3.075098 -0.970732 4.448662 11 1 0 2.978993 0.777534 4.562425 12 1 0 4.248052 -0.776910 2.356937 13 1 0 4.192177 0.971040 2.497778 14 6 0 -1.242126 -0.110232 -0.688117 15 6 0 -2.446143 -0.010064 -0.004094 16 6 0 -2.423327 0.107095 1.379461 17 6 0 -1.221886 0.119113 2.076875 18 1 0 -1.230603 0.209743 3.148702 19 1 0 -3.349436 0.194863 1.934969 20 1 0 -3.387066 -0.018284 -0.540814 21 1 0 -1.233712 -0.194137 -1.768335 22 1 0 0.890519 -0.165886 -0.563129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400626 0.000000 3 N 2.472140 1.443616 0.000000 4 C 2.970947 2.534727 1.416002 0.000000 5 O 2.814867 2.964257 2.341364 1.205283 0.000000 6 C 4.448853 3.788234 2.391588 1.516292 2.411564 7 C 4.836285 3.786329 2.391929 2.416531 3.580919 8 C 3.783566 2.529818 1.417171 2.327914 3.489994 9 O 4.330182 2.953322 2.341465 3.488505 4.606201 10 H 5.502256 4.451879 3.143048 3.193414 4.310946 11 H 5.542710 4.428158 3.096608 3.167897 4.286324 12 H 4.935272 4.433691 3.124484 2.125836 2.720417 13 H 5.025184 4.451788 3.115210 2.125762 2.719686 14 C 1.389717 2.417138 3.742122 4.358428 4.128490 15 C 2.418447 2.807223 4.250476 5.191351 5.209287 16 C 2.775474 2.417682 3.738889 4.946274 5.280234 17 C 2.413147 1.401118 2.467235 3.787902 4.343003 18 H 3.393151 2.154337 2.691055 4.100222 4.882470 19 H 3.858873 3.391591 4.599087 5.887700 6.308076 20 H 3.400441 3.890487 5.333734 6.251915 6.199595 21 H 2.133676 3.390886 4.603774 4.986750 4.514636 22 H 1.075617 2.153870 2.699110 2.643610 2.092247 6 7 8 9 10 6 C 0.000000 7 C 1.520270 0.000000 8 C 2.415570 1.516035 0.000000 9 O 3.579392 2.412081 1.204943 0.000000 10 H 2.203165 1.090553 2.125064 2.699861 0.000000 11 H 2.199090 1.091238 2.126520 2.743416 1.754598 12 H 1.090919 2.200091 3.167854 4.273026 2.405971 13 H 1.090869 2.202084 3.191761 4.321088 2.970571 14 C 5.831750 6.128384 4.940443 5.264277 6.765011 15 C 6.563055 6.560153 5.185385 5.194747 7.157794 16 C 6.130004 5.828356 4.353933 4.119591 6.388613 17 C 4.836876 4.446444 2.968817 2.812226 5.027644 18 H 4.856106 4.141552 2.645156 2.104843 4.649997 19 H 6.969089 6.490646 4.983258 4.509733 6.996564 20 H 7.640200 7.636986 6.245558 6.184142 8.219586 21 H 6.494437 6.968046 5.881891 6.291051 7.603946 22 H 4.144116 4.857380 4.097316 4.870818 5.526139 11 12 13 14 15 11 H 0.000000 12 H 2.981775 0.000000 13 H 2.402505 1.754504 0.000000 14 C 6.795157 6.313388 6.391457 0.000000 15 C 7.134809 7.139661 7.161649 1.388372 0.000000 16 C 6.306014 6.800310 6.764757 2.391097 1.388694 17 C 4.925328 5.549911 5.496819 2.774560 2.417834 18 H 4.476795 5.622813 5.514510 3.850155 3.386144 19 H 6.876921 7.670999 7.602312 3.378523 2.148929 20 H 8.197749 8.201677 8.225372 2.151958 1.083270 21 H 7.666130 6.885291 6.999831 1.083504 2.148585 22 H 5.614541 4.491455 4.643565 2.137030 3.386756 16 17 18 19 20 16 C 0.000000 17 C 1.389241 0.000000 18 H 2.136197 1.075687 0.000000 19 H 1.083499 2.133623 2.441890 0.000000 20 H 2.152201 3.399879 4.279586 2.485226 0.000000 21 H 3.378542 3.857966 4.933597 4.282764 2.484888 22 H 3.850942 3.393096 4.291613 4.934355 4.280190 21 22 21 H 0.000000 22 H 2.442474 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6155100 0.6202579 0.4527156 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7007480592 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.34D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000182 0.000844 -0.000340 Rot= 1.000000 -0.000519 -0.000008 -0.000043 Ang= -0.06 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889214837 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010550 -0.002869831 0.000188998 2 6 -0.000196441 0.005950641 -0.000289238 3 7 0.000320276 -0.006204726 0.000099090 4 6 -0.000168636 0.003054625 -0.000000602 5 8 -0.000006099 0.000015798 0.000034756 6 6 0.000006715 0.000152237 0.000008422 7 6 0.000003768 -0.000093302 -0.000002326 8 6 -0.000007247 0.000056344 -0.000019970 9 8 0.000023619 -0.000023008 0.000013180 10 1 0.000041503 0.000027032 -0.000008630 11 1 -0.000039246 0.000025635 -0.000002941 12 1 -0.000036040 -0.000068727 0.000048829 13 1 0.000032820 -0.000058419 -0.000047896 14 6 0.000014387 0.000003507 -0.000011977 15 6 0.000010228 -0.000013733 0.000017685 16 6 -0.000010937 0.000023147 -0.000020397 17 6 0.000003637 0.000039985 0.000002513 18 1 0.000000468 -0.000017021 -0.000011805 19 1 0.000003275 -0.000002601 -0.000007157 20 1 -0.000004798 0.000008625 -0.000005029 21 1 -0.000006952 -0.000005660 0.000007053 22 1 0.000005152 -0.000000549 0.000007444 ------------------------------------------------------------------- Cartesian Forces: Max 0.006204726 RMS 0.001179607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002740777 RMS 0.000390867 Search for a local minimum. Step number 8 out of a maximum of 129 on scan point 2 out of 61 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= -3.81D-06 DEPred=-1.28D-06 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 6.8662D-01 1.3921D-01 Trust test= 2.98D+00 RLast= 4.64D-02 DXMaxT set to 4.08D-01 ITU= 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00074 0.00469 0.01232 0.02103 0.02177 Eigenvalues --- 0.02192 0.02209 0.02216 0.02222 0.02225 Eigenvalues --- 0.02295 0.02400 0.02797 0.03716 0.04092 Eigenvalues --- 0.04854 0.05264 0.05653 0.08699 0.08826 Eigenvalues --- 0.09033 0.12416 0.15278 0.15987 0.16000 Eigenvalues --- 0.16002 0.16041 0.20529 0.22020 0.22363 Eigenvalues --- 0.22662 0.24698 0.24880 0.25036 0.27683 Eigenvalues --- 0.28707 0.29313 0.30506 0.34637 0.34698 Eigenvalues --- 0.34715 0.34818 0.35291 0.35605 0.35612 Eigenvalues --- 0.35680 0.35771 0.38215 0.42521 0.42849 Eigenvalues --- 0.43255 0.46781 0.47015 0.47256 0.47496 Eigenvalues --- 0.51149 0.88125 1.02785 1.029891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.24174261D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26545 -2.00000 0.36284 0.61184 -0.04056 RFO-DIIS coefs: -0.11551 -0.08405 Iteration 1 RMS(Cart)= 0.00863864 RMS(Int)= 0.00006589 Iteration 2 RMS(Cart)= 0.00006795 RMS(Int)= 0.00003877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003877 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64680 -0.00000 -0.00014 0.00007 -0.00006 2.64674 R2 2.62618 -0.00001 0.00007 -0.00002 0.00005 2.62624 R3 2.03262 0.00000 0.00003 -0.00002 0.00001 2.03263 R4 2.72804 0.00011 -0.00011 -0.00004 -0.00015 2.72789 R5 2.64773 -0.00002 -0.00004 0.00006 0.00002 2.64775 R6 2.67586 -0.00002 -0.00026 -0.00007 -0.00029 2.67556 R7 2.67806 -0.00002 0.00020 0.00016 0.00039 2.67845 R8 2.27765 -0.00003 0.00002 0.00007 0.00009 2.27774 R9 2.86538 0.00001 0.00012 -0.00010 0.00002 2.86540 R10 2.87289 0.00001 0.00021 -0.00010 0.00007 2.87296 R11 2.06154 0.00002 0.00006 0.00016 0.00022 2.06176 R12 2.06144 -0.00003 -0.00008 -0.00014 -0.00022 2.06122 R13 2.86489 0.00001 0.00001 -0.00012 -0.00013 2.86476 R14 2.06085 -0.00002 -0.00020 -0.00020 -0.00040 2.06045 R15 2.06214 0.00001 0.00023 0.00017 0.00040 2.06254 R16 2.27701 -0.00001 -0.00013 -0.00000 -0.00013 2.27688 R17 2.62364 0.00001 0.00003 -0.00010 -0.00008 2.62356 R18 2.04753 -0.00001 0.00001 -0.00001 0.00000 2.04753 R19 2.62425 0.00000 0.00006 0.00002 0.00008 2.62433 R20 2.04708 0.00001 -0.00003 0.00002 -0.00000 2.04708 R21 2.62529 0.00002 -0.00006 0.00001 -0.00006 2.62523 R22 2.04752 -0.00001 0.00003 -0.00004 -0.00001 2.04751 R23 2.03275 -0.00001 0.00007 -0.00006 0.00001 2.03276 A1 2.09529 -0.00002 -0.00015 0.00014 -0.00001 2.09528 A2 2.09974 -0.00000 -0.00004 -0.00008 -0.00011 2.09962 A3 2.08816 0.00002 0.00019 -0.00006 0.00013 2.08829 A4 2.10693 -0.00011 0.00037 -0.00042 -0.00009 2.10684 A5 2.07565 0.00006 0.00020 -0.00013 0.00005 2.07570 A6 2.09937 0.00010 -0.00054 0.00053 -0.00004 2.09934 A7 2.17891 -0.00011 0.00067 -0.00047 -0.00003 2.17888 A8 2.16998 0.00013 -0.00026 0.00061 0.00012 2.17010 A9 1.92865 0.00008 0.00012 -0.00006 -0.00014 1.92851 A10 2.20561 0.00002 -0.00011 0.00022 0.00012 2.20572 A11 1.90671 -0.00003 -0.00011 0.00008 -0.00002 1.90669 A12 2.17078 0.00001 0.00020 -0.00029 -0.00009 2.17069 A13 1.84069 0.00000 0.00009 -0.00015 -0.00014 1.84055 A14 1.88738 0.00002 -0.00036 -0.00061 -0.00095 1.88643 A15 1.88732 -0.00002 0.00036 0.00075 0.00113 1.88846 A16 1.98636 0.00007 -0.00101 -0.00081 -0.00180 1.98455 A17 1.98931 -0.00008 0.00089 0.00080 0.00171 1.99102 A18 1.86852 0.00000 0.00003 0.00003 0.00005 1.86857 A19 1.83987 0.00003 -0.00025 0.00004 -0.00031 1.83956 A20 1.99124 0.00010 0.00094 0.00106 0.00203 1.99326 A21 1.98455 -0.00012 -0.00092 -0.00123 -0.00214 1.98241 A22 1.88700 0.00001 0.00108 0.00084 0.00195 1.88895 A23 1.88829 -0.00003 -0.00092 -0.00080 -0.00169 1.88659 A24 1.86866 0.00001 0.00007 0.00009 0.00015 1.86881 A25 1.90626 -0.00005 -0.00013 -0.00032 -0.00050 1.90576 A26 2.20447 0.00005 -0.00049 0.00040 -0.00009 2.20439 A27 2.17245 -0.00001 0.00066 -0.00008 0.00058 2.17303 A28 2.11261 -0.00001 0.00000 -0.00002 -0.00002 2.11259 A29 2.07211 0.00001 -0.00002 0.00002 -0.00001 2.07211 A30 2.09845 -0.00000 0.00002 0.00000 0.00003 2.09848 A31 2.07453 0.00002 0.00010 -0.00007 0.00002 2.07455 A32 2.10436 -0.00001 0.00001 -0.00000 0.00001 2.10437 A33 2.10429 -0.00001 -0.00011 0.00007 -0.00003 2.10425 A34 2.11191 0.00000 -0.00014 0.00014 -0.00001 2.11190 A35 2.09855 -0.00001 0.00002 -0.00006 -0.00004 2.09851 A36 2.07272 0.00000 0.00012 -0.00008 0.00004 2.07276 A37 2.09605 -0.00004 0.00002 -0.00005 -0.00003 2.09602 A38 2.09968 0.00002 0.00005 0.00013 0.00017 2.09985 A39 2.08740 0.00002 -0.00007 -0.00007 -0.00014 2.08726 D1 -3.11621 -0.00053 0.00142 0.00015 0.00158 -3.11463 D2 -0.02776 0.00047 0.00028 -0.00037 -0.00009 -0.02785 D3 0.02592 -0.00059 0.00117 0.00055 0.00173 0.02765 D4 3.11437 0.00040 0.00002 0.00004 0.00006 3.11442 D5 0.01307 -0.00019 -0.00022 0.00046 0.00024 0.01331 D6 -3.13409 -0.00013 -0.00014 0.00018 0.00003 -3.13405 D7 -3.12906 -0.00012 0.00004 0.00005 0.00009 -3.12897 D8 0.00697 -0.00006 0.00012 -0.00023 -0.00011 0.00686 D9 0.10472 0.00274 -0.00001 0.00000 0.00000 0.10472 D10 -2.91190 0.00158 0.00137 -0.00081 0.00055 -2.91134 D11 -2.98301 0.00173 0.00115 0.00054 0.00170 -2.98131 D12 0.28356 0.00057 0.00253 -0.00027 0.00225 0.28581 D13 0.02643 -0.00047 -0.00009 -0.00008 -0.00016 0.02626 D14 -3.12683 -0.00041 -0.00074 0.00021 -0.00053 -3.12736 D15 3.11511 0.00051 -0.00122 -0.00062 -0.00183 3.11328 D16 -0.03815 0.00057 -0.00187 -0.00033 -0.00220 -0.04034 D17 0.07031 -0.00067 0.00040 -0.00059 -0.00016 0.07015 D18 -3.08489 -0.00061 0.00001 0.00070 0.00074 -3.08415 D19 3.10178 0.00036 -0.00078 0.00017 -0.00063 3.10115 D20 -0.05342 0.00042 -0.00118 0.00146 0.00027 -0.05315 D21 3.10362 0.00058 0.00519 0.00532 0.01054 3.11416 D22 -0.03562 0.00065 0.00437 0.00521 0.00960 -0.02602 D23 0.07147 -0.00042 0.00637 0.00464 0.01102 0.08249 D24 -3.06777 -0.00035 0.00554 0.00454 0.01008 -3.05769 D25 0.01397 -0.00025 -0.00436 -0.00683 -0.01119 0.00278 D26 2.14502 -0.00015 -0.00569 -0.00819 -0.01389 2.13113 D27 -2.12053 -0.00015 -0.00566 -0.00809 -0.01374 -2.13427 D28 -3.14090 -0.00019 -0.00475 -0.00556 -0.01031 3.13198 D29 -1.00985 -0.00009 -0.00608 -0.00693 -0.01301 -1.02286 D30 1.00779 -0.00008 -0.00605 -0.00682 -0.01286 0.99493 D31 0.02706 0.00000 0.00778 0.00917 0.01694 0.04400 D32 2.09467 0.00009 0.00947 0.01082 0.02028 2.11495 D33 -2.03843 0.00008 0.00957 0.01079 0.02038 -2.01806 D34 -2.03885 -0.00006 0.00872 0.01046 0.01919 -2.01966 D35 0.02876 0.00002 0.01041 0.01211 0.02252 0.05128 D36 2.17884 0.00002 0.01051 0.01209 0.02262 2.20146 D37 2.09454 -0.00006 0.00877 0.01044 0.01920 2.11374 D38 -2.12103 0.00002 0.01046 0.01209 0.02253 -2.09850 D39 0.02905 0.00002 0.01057 0.01206 0.02263 0.05168 D40 -0.05984 0.00025 -0.00882 -0.00871 -0.01753 -0.07737 D41 3.07945 0.00018 -0.00802 -0.00861 -0.01661 3.06284 D42 -2.19598 0.00011 -0.01037 -0.01043 -0.02080 -2.21678 D43 0.94331 0.00004 -0.00957 -0.01033 -0.01988 0.92343 D44 2.06910 0.00011 -0.01054 -0.01056 -0.02111 2.04799 D45 -1.07480 0.00004 -0.00974 -0.01045 -0.02019 -1.09499 D46 0.00337 -0.00010 -0.00003 -0.00009 -0.00012 0.00325 D47 3.13981 0.00003 0.00037 -0.00046 -0.00009 3.13972 D48 -3.13257 -0.00016 -0.00011 0.00019 0.00008 -3.13249 D49 0.00386 -0.00004 0.00029 -0.00017 0.00012 0.00398 D50 -0.00474 0.00010 0.00022 -0.00036 -0.00014 -0.00488 D51 3.13285 0.00016 0.00024 -0.00012 0.00012 3.13298 D52 -3.14118 -0.00003 -0.00018 0.00001 -0.00017 -3.14136 D53 -0.00359 0.00004 -0.00016 0.00025 0.00009 -0.00350 D54 -0.01033 0.00019 -0.00016 0.00045 0.00028 -0.01005 D55 -3.14034 0.00013 0.00049 0.00015 0.00064 -3.13970 D56 3.13520 0.00013 -0.00018 0.00020 0.00002 3.13522 D57 0.00519 0.00007 0.00047 -0.00009 0.00038 0.00557 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.039023 0.001800 NO RMS Displacement 0.008640 0.001200 NO Predicted change in Energy=-2.487733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029296 -0.097292 -0.009804 2 6 0 -0.008035 -0.002858 1.387440 3 7 0 1.244065 0.041104 2.104456 4 6 0 2.521201 0.117205 1.498027 5 8 0 2.747531 0.223849 0.318951 6 6 0 3.589071 0.061566 2.573080 7 6 0 2.834791 -0.059561 3.887509 8 6 0 1.369530 -0.132292 3.505578 9 8 0 0.468937 -0.311594 4.285643 10 1 0 3.081658 -0.951465 4.464059 11 1 0 2.970421 0.797619 4.549408 12 1 0 4.239528 -0.788226 2.360673 13 1 0 4.200927 0.960932 2.492387 14 6 0 -1.242101 -0.106288 -0.688345 15 6 0 -2.446023 -0.006945 -0.004120 16 6 0 -2.423193 0.106531 1.379785 17 6 0 -1.221811 0.115546 2.077288 18 1 0 -1.230688 0.202751 3.149403 19 1 0 -3.349285 0.193470 1.935446 20 1 0 -3.386940 -0.012998 -0.540880 21 1 0 -1.233685 -0.187258 -1.768788 22 1 0 0.890597 -0.163797 -0.563280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400593 0.000000 3 N 2.471983 1.443537 0.000000 4 C 2.970623 2.534498 1.415847 0.000000 5 O 2.814602 2.964154 2.341332 1.205330 0.000000 6 C 4.448495 3.788016 2.391460 1.516305 2.411561 7 C 4.836679 3.786188 2.391614 2.416445 3.580858 8 C 3.783630 2.530009 1.417375 2.327844 3.490032 9 O 4.329553 2.953371 2.341537 3.488045 4.605794 10 H 5.515714 4.462246 3.151137 3.202110 4.321449 11 H 5.530424 4.417013 3.087137 3.158431 4.275005 12 H 4.931472 4.427841 3.118691 2.125231 2.723780 13 H 5.027483 4.457035 3.120834 2.126524 2.716519 14 C 1.389746 2.417126 3.741989 4.358052 4.128050 15 C 2.418422 2.807177 4.250312 5.190875 5.208709 16 C 2.775472 2.417646 3.738744 4.945819 5.279727 17 C 2.413161 1.401129 2.467149 3.787570 4.342713 18 H 3.393222 2.154453 2.691180 4.100126 4.882431 19 H 3.858869 3.391579 4.598983 5.887254 6.307547 20 H 3.400429 3.890439 5.333567 6.251418 6.198963 21 H 2.133699 3.390870 4.603630 4.986377 4.514171 22 H 1.075622 2.153776 2.698840 2.643259 2.092081 6 7 8 9 10 6 C 0.000000 7 C 1.520307 0.000000 8 C 2.415263 1.515965 0.000000 9 O 3.578736 2.412321 1.204872 0.000000 10 H 2.204427 1.090342 2.126291 2.695845 0.000000 11 H 2.197812 1.091450 2.125363 2.749063 1.754695 12 H 1.091035 2.198970 3.158789 4.260287 2.406562 13 H 1.090751 2.203202 3.199766 4.331608 2.966060 14 C 5.831406 6.128757 4.940677 5.264063 6.779121 15 C 6.562699 6.560072 5.185763 5.195370 7.170216 16 C 6.129706 5.827749 4.354398 4.121074 6.398084 17 C 4.836663 4.445625 2.969257 2.813878 5.035378 18 H 4.856147 4.140257 2.645799 2.108156 4.653694 19 H 6.968843 6.489789 4.983839 4.511911 7.004412 20 H 7.639832 7.636931 6.245963 6.184842 8.232429 21 H 6.494052 6.968680 5.882065 6.290510 7.619355 22 H 4.143586 4.858011 4.097069 4.869465 5.540334 11 12 13 14 15 11 H 0.000000 12 H 2.985984 0.000000 13 H 2.402530 1.754534 0.000000 14 C 6.782068 6.309501 6.393948 0.000000 15 C 7.121784 7.134370 7.165981 1.388331 0.000000 16 C 6.294059 6.793716 6.771030 2.391116 1.388738 17 C 4.914408 5.542864 5.503914 2.774590 2.417842 18 H 4.468020 5.614926 5.523491 3.850188 3.386107 19 H 6.865601 7.663852 7.609526 3.378515 2.148945 20 H 8.184386 8.196523 8.229518 2.151926 1.083269 21 H 7.652718 6.882563 7.000783 1.083505 2.148565 22 H 5.602640 4.489404 4.643318 2.137136 3.386783 16 17 18 19 20 16 C 0.000000 17 C 1.389212 0.000000 18 H 2.136088 1.075692 0.000000 19 H 1.083496 2.133621 2.441768 0.000000 20 H 2.152220 3.399869 4.279504 2.485203 0.000000 21 H 3.378573 3.857996 4.933631 4.282764 2.484881 22 H 3.850946 3.393067 4.291646 4.934357 4.280253 21 22 21 H 0.000000 22 H 2.442616 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6155937 0.6202353 0.4527688 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7067568854 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.35D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000008 0.003984 -0.000107 Rot= 0.999999 -0.001242 -0.000029 -0.000417 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889218546 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018683 -0.002925002 0.000186774 2 6 -0.000194111 0.005981304 -0.000283554 3 7 0.000297351 -0.006251134 0.000141451 4 6 -0.000098639 0.003158163 -0.000026932 5 8 -0.000012316 0.000006743 0.000064834 6 6 0.000003295 0.000089288 0.000013835 7 6 0.000012122 -0.000003590 0.000031209 8 6 0.000004754 0.000024595 -0.000128955 9 8 -0.000055102 0.000032581 0.000004801 10 1 0.000028994 -0.000014392 -0.000020874 11 1 -0.000021586 -0.000008711 0.000004435 12 1 -0.000022072 -0.000066269 0.000044841 13 1 0.000015795 -0.000052782 -0.000043367 14 6 0.000042160 0.000006959 -0.000022971 15 6 0.000000095 -0.000005299 0.000040015 16 6 -0.000022549 0.000003914 -0.000017523 17 6 0.000041108 0.000024578 -0.000007525 18 1 0.000020148 -0.000009087 0.000023195 19 1 0.000002635 -0.000002361 -0.000005568 20 1 -0.000004932 0.000009729 -0.000003644 21 1 -0.000009816 -0.000009736 0.000007879 22 1 -0.000008651 0.000010512 -0.000002357 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251134 RMS 0.001191588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761565 RMS 0.000393758 Search for a local minimum. Step number 9 out of a maximum of 129 on scan point 2 out of 61 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= -3.71D-06 DEPred=-2.49D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 6.8662D-01 2.6115D-01 Trust test= 1.49D+00 RLast= 8.70D-02 DXMaxT set to 4.08D-01 ITU= 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00052 0.00475 0.01417 0.02100 0.02136 Eigenvalues --- 0.02192 0.02208 0.02217 0.02221 0.02225 Eigenvalues --- 0.02292 0.02394 0.02493 0.03677 0.03999 Eigenvalues --- 0.04849 0.05266 0.05657 0.08697 0.08821 Eigenvalues --- 0.09045 0.11367 0.15165 0.15979 0.16000 Eigenvalues --- 0.16002 0.16047 0.20286 0.22016 0.22331 Eigenvalues --- 0.22665 0.24667 0.24890 0.24982 0.27715 Eigenvalues --- 0.28718 0.29309 0.30513 0.34638 0.34687 Eigenvalues --- 0.34715 0.34840 0.35224 0.35605 0.35612 Eigenvalues --- 0.35681 0.35751 0.38138 0.42483 0.42864 Eigenvalues --- 0.43230 0.46789 0.46974 0.47257 0.47488 Eigenvalues --- 0.51173 0.92250 1.02919 1.031401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.60066409D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.98776 -2.00000 0.80342 0.15975 0.09618 RFO-DIIS coefs: -0.04712 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00475852 RMS(Int)= 0.00001601 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64674 -0.00000 0.00007 -0.00008 -0.00002 2.64672 R2 2.62624 -0.00002 -0.00004 0.00001 -0.00003 2.62621 R3 2.03263 -0.00001 -0.00002 0.00002 0.00000 2.03263 R4 2.72789 0.00008 0.00007 0.00017 0.00023 2.72812 R5 2.64775 -0.00005 -0.00002 -0.00006 -0.00008 2.64767 R6 2.67556 0.00003 -0.00001 0.00000 -0.00001 2.67555 R7 2.67845 -0.00014 -0.00017 -0.00004 -0.00020 2.67825 R8 2.27774 -0.00007 -0.00000 -0.00005 -0.00005 2.27770 R9 2.86540 0.00003 0.00004 0.00006 0.00009 2.86549 R10 2.87296 0.00003 -0.00001 0.00003 0.00002 2.87298 R11 2.06176 0.00003 0.00017 0.00005 0.00021 2.06197 R12 2.06122 -0.00003 -0.00016 -0.00006 -0.00022 2.06100 R13 2.86476 0.00002 -0.00006 0.00007 0.00002 2.86478 R14 2.06045 0.00001 -0.00011 -0.00001 -0.00012 2.06033 R15 2.06254 -0.00001 0.00009 0.00005 0.00014 2.06268 R16 2.27688 0.00004 0.00004 -0.00002 0.00002 2.27690 R17 2.62356 0.00004 -0.00001 0.00005 0.00005 2.62361 R18 2.04753 -0.00001 -0.00001 -0.00001 -0.00002 2.04751 R19 2.62433 -0.00001 0.00000 -0.00003 -0.00003 2.62430 R20 2.04708 0.00001 0.00001 0.00001 0.00002 2.04710 R21 2.62523 0.00001 0.00002 0.00000 0.00002 2.62525 R22 2.04751 -0.00001 -0.00002 0.00000 -0.00001 2.04750 R23 2.03276 0.00002 0.00003 0.00000 0.00003 2.03279 A1 2.09528 -0.00004 0.00003 -0.00008 -0.00005 2.09523 A2 2.09962 0.00002 -0.00000 0.00001 0.00000 2.09963 A3 2.08829 0.00001 -0.00002 0.00007 0.00005 2.08833 A4 2.10684 0.00006 -0.00003 -0.00005 -0.00008 2.10676 A5 2.07570 0.00007 0.00001 0.00012 0.00012 2.07582 A6 2.09934 -0.00008 -0.00000 -0.00005 -0.00006 2.09928 A7 2.17888 0.00009 0.00012 -0.00005 0.00005 2.17893 A8 2.17010 -0.00009 0.00001 0.00002 0.00002 2.17012 A9 1.92851 0.00011 0.00007 0.00001 0.00009 1.92860 A10 2.20572 0.00004 0.00020 -0.00021 -0.00001 2.20572 A11 1.90669 -0.00007 -0.00008 -0.00002 -0.00010 1.90660 A12 2.17069 0.00003 -0.00011 0.00024 0.00012 2.17082 A13 1.84055 0.00001 -0.00012 0.00006 -0.00006 1.84049 A14 1.88643 0.00002 -0.00042 -0.00031 -0.00073 1.88570 A15 1.88846 -0.00001 0.00048 0.00036 0.00084 1.88930 A16 1.98455 0.00009 -0.00138 -0.00033 -0.00171 1.98284 A17 1.99102 -0.00010 0.00139 0.00015 0.00155 1.99256 A18 1.86857 0.00001 0.00003 0.00007 0.00011 1.86868 A19 1.83956 0.00001 -0.00013 -0.00015 -0.00026 1.83930 A20 1.99326 0.00011 0.00011 0.00035 0.00045 1.99372 A21 1.98241 -0.00012 -0.00014 -0.00046 -0.00061 1.98180 A22 1.88895 0.00000 0.00058 0.00028 0.00086 1.88981 A23 1.88659 -0.00000 -0.00051 -0.00011 -0.00062 1.88597 A24 1.86881 0.00001 0.00009 0.00010 0.00019 1.86899 A25 1.90576 -0.00001 -0.00021 0.00009 -0.00010 1.90567 A26 2.20439 -0.00003 0.00003 -0.00011 -0.00010 2.20428 A27 2.17303 0.00005 0.00020 0.00002 0.00020 2.17323 A28 2.11259 -0.00001 -0.00004 -0.00000 -0.00004 2.11255 A29 2.07211 0.00001 0.00005 0.00004 0.00009 2.07220 A30 2.09848 -0.00000 -0.00001 -0.00003 -0.00005 2.09843 A31 2.07455 0.00002 0.00003 0.00004 0.00007 2.07462 A32 2.10437 -0.00001 -0.00004 0.00001 -0.00003 2.10434 A33 2.10425 -0.00001 0.00000 -0.00004 -0.00004 2.10421 A34 2.11190 -0.00001 0.00001 -0.00004 -0.00003 2.11187 A35 2.09851 0.00000 -0.00001 -0.00002 -0.00002 2.09849 A36 2.07276 0.00001 -0.00000 0.00006 0.00006 2.07282 A37 2.09602 -0.00003 -0.00003 -0.00003 -0.00005 2.09597 A38 2.09985 -0.00001 -0.00004 -0.00001 -0.00005 2.09979 A39 2.08726 0.00003 0.00007 0.00004 0.00010 2.08736 D1 -3.11463 -0.00054 0.00082 -0.00025 0.00057 -3.11406 D2 -0.02785 0.00048 0.00000 0.00018 0.00018 -0.02767 D3 0.02765 -0.00061 0.00108 -0.00084 0.00025 0.02790 D4 3.11442 0.00041 0.00027 -0.00041 -0.00014 3.11429 D5 0.01331 -0.00019 0.00030 -0.00034 -0.00003 0.01327 D6 -3.13405 -0.00013 0.00011 -0.00003 0.00008 -3.13398 D7 -3.12897 -0.00012 0.00004 0.00025 0.00029 -3.12868 D8 0.00686 -0.00006 -0.00016 0.00055 0.00040 0.00726 D9 0.10472 0.00276 0.00001 0.00000 -0.00000 0.10472 D10 -2.91134 0.00160 -0.00206 0.00025 -0.00182 -2.91316 D11 -2.98131 0.00173 0.00083 -0.00044 0.00039 -2.98092 D12 0.28581 0.00056 -0.00124 -0.00019 -0.00143 0.28438 D13 0.02626 -0.00048 -0.00038 0.00027 -0.00011 0.02615 D14 -3.12736 -0.00042 -0.00046 -0.00009 -0.00054 -3.12790 D15 3.11328 0.00054 -0.00119 0.00069 -0.00050 3.11278 D16 -0.04034 0.00060 -0.00126 0.00034 -0.00093 -0.04127 D17 0.07015 -0.00065 0.00017 0.00162 0.00178 0.07193 D18 -3.08415 -0.00055 0.00086 0.00230 0.00316 -3.08099 D19 3.10115 0.00036 0.00198 0.00140 0.00338 3.10453 D20 -0.05315 0.00046 0.00268 0.00209 0.00476 -0.04839 D21 3.11416 0.00057 0.00397 -0.00071 0.00325 3.11741 D22 -0.02602 0.00063 0.00256 0.00004 0.00260 -0.02341 D23 0.08249 -0.00045 0.00215 -0.00049 0.00166 0.08415 D24 -3.05769 -0.00039 0.00075 0.00026 0.00101 -3.05668 D25 0.00278 -0.00028 -0.00630 -0.00279 -0.00909 -0.00630 D26 2.13113 -0.00017 -0.00821 -0.00330 -0.01152 2.11961 D27 -2.13427 -0.00016 -0.00814 -0.00319 -0.01133 -2.14560 D28 3.13198 -0.00018 -0.00562 -0.00212 -0.00774 3.12424 D29 -1.02286 -0.00007 -0.00753 -0.00264 -0.01017 -1.03304 D30 0.99493 -0.00007 -0.00746 -0.00253 -0.00999 0.98494 D31 0.04400 0.00001 0.00724 0.00238 0.00962 0.05363 D32 2.11495 0.00008 0.00794 0.00282 0.01076 2.12571 D33 -2.01806 0.00008 0.00802 0.00286 0.01088 -2.00717 D34 -2.01966 -0.00006 0.00859 0.00290 0.01149 -2.00817 D35 0.05128 0.00001 0.00928 0.00334 0.01263 0.06391 D36 2.20146 0.00001 0.00937 0.00338 0.01275 2.21421 D37 2.11374 -0.00006 0.00854 0.00295 0.01148 2.12523 D38 -2.09850 0.00001 0.00923 0.00339 0.01262 -2.08588 D39 0.05168 0.00001 0.00932 0.00343 0.01274 0.06443 D40 -0.07737 0.00027 -0.00598 -0.00126 -0.00724 -0.08461 D41 3.06284 0.00020 -0.00461 -0.00200 -0.00661 3.05623 D42 -2.21678 0.00013 -0.00635 -0.00174 -0.00809 -2.22487 D43 0.92343 0.00006 -0.00498 -0.00248 -0.00746 0.91597 D44 2.04799 0.00012 -0.00649 -0.00194 -0.00843 2.03956 D45 -1.09499 0.00006 -0.00512 -0.00268 -0.00780 -1.10279 D46 0.00325 -0.00010 -0.00023 0.00004 -0.00019 0.00306 D47 3.13972 0.00003 -0.00059 0.00041 -0.00018 3.13955 D48 -3.13249 -0.00017 -0.00003 -0.00027 -0.00030 -3.13279 D49 0.00398 -0.00004 -0.00039 0.00010 -0.00029 0.00369 D50 -0.00488 0.00010 -0.00016 0.00042 0.00026 -0.00463 D51 3.13298 0.00016 0.00009 0.00014 0.00024 3.13321 D52 -3.14136 -0.00003 0.00020 0.00005 0.00025 -3.14111 D53 -0.00350 0.00004 0.00046 -0.00023 0.00023 -0.00327 D54 -0.01005 0.00019 0.00047 -0.00057 -0.00011 -0.01015 D55 -3.13970 0.00013 0.00054 -0.00022 0.00032 -3.13938 D56 3.13522 0.00013 0.00022 -0.00030 -0.00009 3.13514 D57 0.00557 0.00007 0.00029 0.00005 0.00034 0.00591 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.018792 0.001800 NO RMS Displacement 0.004761 0.001200 NO Predicted change in Energy=-4.036241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029203 -0.095682 -0.010005 2 6 0 -0.008065 -0.003610 1.387390 3 7 0 1.244142 0.040468 2.104461 4 6 0 2.521183 0.118964 1.498152 5 8 0 2.747337 0.229583 0.319434 6 6 0 3.589161 0.058102 2.572879 7 6 0 2.834579 -0.055527 3.887814 8 6 0 1.369667 -0.133070 3.505453 9 8 0 0.469253 -0.315114 4.285108 10 1 0 3.083126 -0.942446 4.471173 11 1 0 2.968013 0.807118 4.543146 12 1 0 4.231919 -0.798170 2.362491 13 1 0 4.208888 0.951678 2.489517 14 6 0 -1.241989 -0.104132 -0.688557 15 6 0 -2.445954 -0.006589 -0.004100 16 6 0 -2.423228 0.104280 1.380002 17 6 0 -1.221832 0.112790 2.077511 18 1 0 -1.230653 0.197656 3.149829 19 1 0 -3.349396 0.189552 1.935781 20 1 0 -3.386876 -0.012034 -0.540875 21 1 0 -1.233633 -0.183330 -1.769121 22 1 0 0.890761 -0.160487 -0.563567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400584 0.000000 3 N 2.472026 1.443661 0.000000 4 C 2.970704 2.534638 1.415841 0.000000 5 O 2.814871 2.964312 2.341299 1.205304 0.000000 6 C 4.448315 3.788038 2.391410 1.516351 2.411657 7 C 4.836927 3.786218 2.391455 2.416433 3.580815 8 C 3.783739 2.530040 1.417269 2.327825 3.490016 9 O 4.329504 2.953242 2.341391 3.487974 4.605749 10 H 5.521283 4.466162 3.154253 3.206435 4.327048 11 H 5.525354 4.412836 3.083288 3.153601 4.268722 12 H 4.927413 4.422626 3.113954 2.124814 2.726600 13 H 5.030506 4.462057 3.125426 2.127102 2.714188 14 C 1.389732 2.417070 3.742019 4.358088 4.128211 15 C 2.418400 2.807054 4.250300 5.190855 5.208716 16 C 2.775511 2.417583 3.738785 4.945844 5.279701 17 C 2.413202 1.401087 2.467181 3.787592 4.342669 18 H 3.393241 2.154396 2.691117 4.100061 4.882270 19 H 3.858902 3.391539 4.599051 5.887292 6.307482 20 H 3.400410 3.890326 5.333562 6.251396 6.198957 21 H 2.133734 3.390851 4.603704 4.986492 4.514496 22 H 1.075623 2.153772 2.698821 2.643304 2.092538 6 7 8 9 10 6 C 0.000000 7 C 1.520316 0.000000 8 C 2.415036 1.515975 0.000000 9 O 3.578386 2.412466 1.204884 0.000000 10 H 2.204697 1.090279 2.126887 2.694531 0.000000 11 H 2.197453 1.091522 2.124963 2.751325 1.754824 12 H 1.091148 2.197883 3.152968 4.252935 2.405635 13 H 1.090636 2.204183 3.204681 4.337485 2.963445 14 C 5.831235 6.128944 4.940780 5.264048 6.784704 15 C 6.562593 6.559987 5.185742 5.195279 7.174582 16 C 6.129757 5.827452 4.354300 4.120920 6.400853 17 C 4.836738 4.445222 2.969062 2.813602 5.037441 18 H 4.856229 4.139425 2.645281 2.107480 4.653437 19 H 6.968985 6.489380 4.983725 4.511775 7.006210 20 H 7.639731 7.636864 6.245969 6.184796 8.236943 21 H 6.493890 6.969046 5.882247 6.290538 7.625742 22 H 4.143241 4.858420 4.097198 4.869418 5.546759 11 12 13 14 15 11 H 0.000000 12 H 2.988254 0.000000 13 H 2.403759 1.754603 0.000000 14 C 6.776814 6.305098 6.397417 0.000000 15 C 7.116923 7.128909 7.171006 1.388355 0.000000 16 C 6.290067 6.787539 6.777468 2.391171 1.388721 17 C 4.910829 5.536647 5.510553 2.774634 2.417815 18 H 4.465598 5.608143 5.531109 3.850249 3.386140 19 H 6.862172 7.657286 7.616766 3.378545 2.148910 20 H 8.179419 8.191068 8.234540 2.151937 1.083278 21 H 7.647191 6.878990 7.003233 1.083494 2.148548 22 H 5.597298 4.486847 4.644157 2.137153 3.386792 16 17 18 19 20 16 C 0.000000 17 C 1.389224 0.000000 18 H 2.136175 1.075708 0.000000 19 H 1.083489 2.133661 2.441936 0.000000 20 H 2.152188 3.399844 4.279552 2.485129 0.000000 21 H 3.378584 3.858031 4.933683 4.282732 2.484831 22 H 3.850985 3.393085 4.291617 4.934390 4.280273 21 22 21 H 0.000000 22 H 2.442731 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6156241 0.6202503 0.4527731 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7112955412 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.35D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000056 0.002563 0.000006 Rot= 1.000000 -0.000465 0.000002 -0.000311 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889220339 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015151 -0.002917455 0.000188451 2 6 -0.000105816 0.006025599 -0.000244582 3 7 0.000235173 -0.006184924 0.000069922 4 6 -0.000095757 0.003051906 0.000024258 5 8 -0.000009702 0.000025831 0.000032849 6 6 -0.000001111 0.000048224 -0.000001561 7 6 0.000005138 0.000002131 0.000019195 8 6 0.000001496 -0.000006704 -0.000103190 9 8 -0.000030505 0.000028048 0.000038347 10 1 0.000001246 -0.000005258 -0.000006821 11 1 -0.000003874 -0.000006854 -0.000002930 12 1 -0.000010002 -0.000032187 0.000007163 13 1 0.000009826 -0.000026979 -0.000012184 14 6 0.000022935 -0.000009337 -0.000008346 15 6 -0.000005239 -0.000008194 0.000018974 16 6 -0.000010393 0.000011030 -0.000015272 17 6 0.000010566 -0.000012130 -0.000000269 18 1 0.000008460 0.000007428 0.000003378 19 1 0.000001152 0.000000171 -0.000000116 20 1 0.000000324 0.000003118 -0.000002327 21 1 -0.000003338 -0.000001023 0.000000962 22 1 -0.000005431 0.000007559 -0.000005901 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184924 RMS 0.001184409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002764304 RMS 0.000393345 Search for a local minimum. Step number 10 out of a maximum of 129 on scan point 2 out of 61 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= -1.79D-06 DEPred=-4.04D-07 R= 4.44D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 6.8662D-01 1.4311D-01 Trust test= 4.44D+00 RLast= 4.77D-02 DXMaxT set to 4.08D-01 ITU= 1 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00041 0.00409 0.00992 0.02114 0.02150 Eigenvalues --- 0.02191 0.02209 0.02217 0.02225 0.02229 Eigenvalues --- 0.02272 0.02393 0.02532 0.03522 0.03900 Eigenvalues --- 0.04830 0.05267 0.05658 0.08694 0.08801 Eigenvalues --- 0.08970 0.11136 0.15112 0.15975 0.15999 Eigenvalues --- 0.16002 0.16020 0.20207 0.22015 0.22347 Eigenvalues --- 0.22676 0.24655 0.24883 0.25013 0.27711 Eigenvalues --- 0.28632 0.29296 0.30508 0.34636 0.34668 Eigenvalues --- 0.34713 0.34725 0.35214 0.35605 0.35613 Eigenvalues --- 0.35682 0.35751 0.38169 0.42269 0.42765 Eigenvalues --- 0.42948 0.46800 0.46970 0.47170 0.47490 Eigenvalues --- 0.51288 0.91051 1.02544 1.030541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.42233462D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.38195 -2.00000 0.72408 0.16215 -0.16767 RFO-DIIS coefs: -0.10051 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00467578 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64672 -0.00000 -0.00002 0.00006 0.00004 2.64676 R2 2.62621 -0.00001 -0.00005 -0.00002 -0.00006 2.62615 R3 2.03263 -0.00000 0.00003 -0.00002 0.00000 2.03264 R4 2.72812 0.00003 0.00017 -0.00007 0.00010 2.72822 R5 2.64767 -0.00002 -0.00008 0.00003 -0.00006 2.64762 R6 2.67555 0.00003 0.00006 0.00014 0.00019 2.67574 R7 2.67825 -0.00008 -0.00034 0.00001 -0.00033 2.67792 R8 2.27770 -0.00003 -0.00008 0.00001 -0.00006 2.27763 R9 2.86549 0.00000 0.00008 -0.00011 -0.00002 2.86546 R10 2.87298 0.00003 0.00000 0.00004 0.00004 2.87302 R11 2.06197 0.00002 0.00017 0.00007 0.00024 2.06221 R12 2.06100 -0.00002 -0.00016 -0.00006 -0.00022 2.06078 R13 2.86478 0.00001 0.00008 -0.00003 0.00004 2.86482 R14 2.06033 0.00000 0.00001 -0.00010 -0.00009 2.06024 R15 2.06268 -0.00001 0.00002 0.00004 0.00006 2.06274 R16 2.27690 0.00004 0.00008 0.00004 0.00012 2.27702 R17 2.62361 0.00002 0.00008 -0.00002 0.00006 2.62367 R18 2.04751 -0.00000 -0.00002 0.00002 -0.00000 2.04750 R19 2.62430 0.00000 -0.00006 0.00001 -0.00005 2.62425 R20 2.04710 0.00000 0.00002 -0.00002 0.00000 2.04710 R21 2.62525 0.00001 0.00003 0.00002 0.00005 2.62531 R22 2.04750 -0.00000 -0.00001 0.00001 -0.00000 2.04750 R23 2.03279 0.00000 0.00003 -0.00002 0.00001 2.03280 A1 2.09523 -0.00002 -0.00004 0.00006 0.00001 2.09524 A2 2.09963 0.00002 0.00005 0.00003 0.00008 2.09971 A3 2.08833 0.00000 -0.00001 -0.00009 -0.00010 2.08824 A4 2.10676 0.00001 -0.00007 -0.00003 -0.00010 2.10666 A5 2.07582 0.00005 0.00010 -0.00008 0.00002 2.07584 A6 2.09928 -0.00001 -0.00001 0.00011 0.00010 2.09938 A7 2.17893 0.00002 -0.00004 -0.00007 -0.00011 2.17882 A8 2.17012 -0.00001 -0.00007 0.00010 0.00003 2.17015 A9 1.92860 0.00009 0.00012 0.00001 0.00013 1.92873 A10 2.20572 0.00002 -0.00016 0.00009 -0.00007 2.20564 A11 1.90660 -0.00005 -0.00010 0.00004 -0.00007 1.90653 A12 2.17082 0.00003 0.00027 -0.00012 0.00015 2.17097 A13 1.84049 -0.00000 -0.00002 -0.00011 -0.00013 1.84036 A14 1.88570 -0.00000 -0.00063 -0.00028 -0.00091 1.88479 A15 1.88930 0.00001 0.00070 0.00025 0.00095 1.89025 A16 1.98284 0.00013 -0.00112 -0.00025 -0.00137 1.98147 A17 1.99256 -0.00012 0.00096 0.00039 0.00136 1.99392 A18 1.86868 0.00000 0.00011 -0.00002 0.00009 1.86876 A19 1.83930 0.00002 -0.00021 0.00005 -0.00016 1.83914 A20 1.99372 0.00013 0.00007 0.00039 0.00046 1.99417 A21 1.98180 -0.00014 -0.00021 -0.00032 -0.00054 1.98127 A22 1.88981 -0.00002 0.00026 0.00018 0.00044 1.89025 A23 1.88597 0.00000 -0.00005 -0.00031 -0.00036 1.88561 A24 1.86899 0.00001 0.00016 0.00000 0.00016 1.86916 A25 1.90567 -0.00003 0.00007 -0.00013 -0.00007 1.90560 A26 2.20428 0.00002 -0.00008 0.00020 0.00013 2.20441 A27 2.17323 0.00001 0.00001 -0.00007 -0.00006 2.17317 A28 2.11255 -0.00000 -0.00004 0.00001 -0.00004 2.11251 A29 2.07220 0.00001 0.00010 -0.00003 0.00006 2.07226 A30 2.09843 -0.00000 -0.00006 0.00003 -0.00003 2.09840 A31 2.07462 0.00001 0.00006 -0.00003 0.00002 2.07464 A32 2.10434 -0.00001 -0.00003 -0.00001 -0.00004 2.10430 A33 2.10421 -0.00000 -0.00002 0.00004 0.00002 2.10423 A34 2.11187 -0.00000 -0.00004 0.00004 -0.00000 2.11187 A35 2.09849 0.00000 -0.00001 0.00002 0.00001 2.09850 A36 2.07282 0.00000 0.00005 -0.00006 -0.00001 2.07281 A37 2.09597 -0.00002 -0.00004 0.00001 -0.00002 2.09594 A38 2.09979 0.00000 -0.00010 0.00002 -0.00008 2.09971 A39 2.08736 0.00002 0.00014 -0.00003 0.00011 2.08747 D1 -3.11406 -0.00056 -0.00022 -0.00043 -0.00066 -3.11472 D2 -0.02767 0.00047 0.00007 -0.00040 -0.00033 -0.02800 D3 0.02790 -0.00062 -0.00066 -0.00007 -0.00074 0.02716 D4 3.11429 0.00041 -0.00037 -0.00003 -0.00041 3.11388 D5 0.01327 -0.00019 -0.00011 0.00045 0.00034 0.01361 D6 -3.13398 -0.00013 0.00010 0.00005 0.00014 -3.13383 D7 -3.12868 -0.00013 0.00033 0.00009 0.00042 -3.12826 D8 0.00726 -0.00007 0.00053 -0.00031 0.00022 0.00748 D9 0.10472 0.00276 -0.00000 0.00000 -0.00000 0.10472 D10 -2.91316 0.00161 -0.00008 -0.00052 -0.00061 -2.91377 D11 -2.98092 0.00172 -0.00030 -0.00003 -0.00033 -2.98126 D12 0.28438 0.00056 -0.00039 -0.00055 -0.00094 0.28344 D13 0.02615 -0.00048 0.00021 -0.00020 0.00001 0.02616 D14 -3.12790 -0.00041 -0.00024 0.00042 0.00018 -3.12773 D15 3.11278 0.00055 0.00050 -0.00016 0.00034 3.11311 D16 -0.04127 0.00062 0.00005 0.00045 0.00050 -0.04077 D17 0.07193 -0.00063 0.00388 0.00135 0.00523 0.07716 D18 -3.08099 -0.00056 0.00435 0.00161 0.00596 -3.07503 D19 3.10453 0.00038 0.00394 0.00182 0.00576 3.11029 D20 -0.04839 0.00045 0.00441 0.00208 0.00649 -0.04190 D21 3.11741 0.00056 -0.00098 0.00064 -0.00034 3.11707 D22 -0.02341 0.00062 -0.00144 0.00027 -0.00117 -0.02458 D23 0.08415 -0.00045 -0.00105 0.00019 -0.00086 0.08329 D24 -3.05668 -0.00039 -0.00150 -0.00018 -0.00169 -3.05836 D25 -0.00630 -0.00027 -0.00589 -0.00345 -0.00934 -0.01565 D26 2.11961 -0.00013 -0.00755 -0.00395 -0.01151 2.10810 D27 -2.14560 -0.00013 -0.00739 -0.00399 -0.01139 -2.15699 D28 3.12424 -0.00020 -0.00544 -0.00320 -0.00864 3.11560 D29 -1.03304 -0.00006 -0.00710 -0.00370 -0.01080 -1.04384 D30 0.98494 -0.00006 -0.00694 -0.00374 -0.01068 0.97426 D31 0.05363 0.00000 0.00503 0.00342 0.00845 0.06208 D32 2.12571 0.00007 0.00525 0.00389 0.00913 2.13484 D33 -2.00717 0.00006 0.00535 0.00394 0.00929 -1.99788 D34 -2.00817 -0.00006 0.00643 0.00396 0.01039 -1.99778 D35 0.06391 0.00001 0.00664 0.00443 0.01107 0.07498 D36 2.21421 0.00000 0.00674 0.00449 0.01123 2.22544 D37 2.12523 -0.00006 0.00642 0.00388 0.01029 2.13552 D38 -2.08588 0.00000 0.00663 0.00435 0.01098 -2.07490 D39 0.06443 0.00000 0.00673 0.00440 0.01113 0.07556 D40 -0.08461 0.00026 -0.00266 -0.00234 -0.00500 -0.08961 D41 3.05623 0.00020 -0.00221 -0.00197 -0.00419 3.05204 D42 -2.22487 0.00011 -0.00276 -0.00292 -0.00568 -2.23055 D43 0.91597 0.00005 -0.00231 -0.00256 -0.00487 0.91110 D44 2.03956 0.00011 -0.00305 -0.00286 -0.00591 2.03365 D45 -1.10279 0.00005 -0.00260 -0.00249 -0.00510 -1.10789 D46 0.00306 -0.00010 -0.00013 0.00010 -0.00003 0.00303 D47 3.13955 0.00003 -0.00008 -0.00027 -0.00035 3.13919 D48 -3.13279 -0.00016 -0.00034 0.00051 0.00017 -3.13262 D49 0.00369 -0.00003 -0.00029 0.00014 -0.00015 0.00354 D50 -0.00463 0.00010 0.00041 -0.00070 -0.00029 -0.00491 D51 3.13321 0.00016 0.00014 -0.00019 -0.00005 3.13316 D52 -3.14111 -0.00003 0.00037 -0.00034 0.00003 -3.14108 D53 -0.00327 0.00003 0.00009 0.00018 0.00027 -0.00300 D54 -0.01015 0.00020 -0.00045 0.00075 0.00030 -0.00986 D55 -3.13938 0.00013 -0.00001 0.00014 0.00014 -3.13924 D56 3.13514 0.00013 -0.00018 0.00025 0.00006 3.13520 D57 0.00591 0.00006 0.00027 -0.00036 -0.00010 0.00582 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.020906 0.001800 NO RMS Displacement 0.004676 0.001200 NO Predicted change in Energy=-5.404848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028943 -0.093415 -0.009897 2 6 0 -0.008126 -0.002605 1.387605 3 7 0 1.244037 0.042304 2.104808 4 6 0 2.521041 0.122886 1.498457 5 8 0 2.746806 0.239906 0.320317 6 6 0 3.589269 0.053807 2.572421 7 6 0 2.834568 -0.053411 3.887853 8 6 0 1.369650 -0.131649 3.505561 9 8 0 0.469326 -0.313697 4.285413 10 1 0 3.082658 -0.937346 4.475825 11 1 0 2.968265 0.812713 4.538580 12 1 0 4.223203 -0.809233 2.362248 13 1 0 4.217831 0.940928 2.487820 14 6 0 -1.241599 -0.103482 -0.688590 15 6 0 -2.445814 -0.008401 -0.004163 16 6 0 -2.423434 0.101585 1.379989 17 6 0 -1.222121 0.111299 2.077681 18 1 0 -1.231094 0.195314 3.150068 19 1 0 -3.349796 0.184986 1.935725 20 1 0 -3.386645 -0.014769 -0.541089 21 1 0 -1.233039 -0.181791 -1.769215 22 1 0 0.891158 -0.155929 -0.563500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400604 0.000000 3 N 2.472019 1.443714 0.000000 4 C 2.970578 2.534704 1.415943 0.000000 5 O 2.815125 2.964383 2.341318 1.205270 0.000000 6 C 4.447639 3.787905 2.391424 1.516338 2.411710 7 C 4.836709 3.786124 2.391276 2.416319 3.580649 8 C 3.783646 2.529953 1.417092 2.327866 3.490042 9 O 4.329721 2.953309 2.341357 3.488160 4.606015 10 H 5.524127 4.468086 3.156258 3.210019 4.332085 11 H 5.522044 4.410476 3.080542 3.149321 4.262733 12 H 4.921404 4.416416 3.109151 2.124226 2.729454 13 H 5.034238 4.467600 3.130124 2.127705 2.711718 14 C 1.389698 2.417067 3.742020 4.357967 4.128339 15 C 2.418373 2.807022 4.250333 5.190834 5.208671 16 C 2.775499 2.417566 3.738879 4.945940 5.279528 17 C 2.413206 1.401058 2.467272 3.787730 4.342494 18 H 3.393216 2.154321 2.691144 4.100193 4.881923 19 H 3.858889 3.391517 4.599158 5.887427 6.307228 20 H 3.400369 3.890295 5.333596 6.251356 6.198879 21 H 2.133742 3.390874 4.603713 4.986343 4.514769 22 H 1.075625 2.153840 2.698830 2.643089 2.093143 6 7 8 9 10 6 C 0.000000 7 C 1.520339 0.000000 8 C 2.414923 1.515999 0.000000 9 O 3.578190 2.412503 1.204945 0.000000 10 H 2.204991 1.090230 2.127194 2.693454 0.000000 11 H 2.197127 1.091555 2.124740 2.752742 1.754917 12 H 1.091276 2.197054 3.147864 4.246847 2.405091 13 H 1.090519 2.205044 3.209105 4.342432 2.961199 14 C 5.830627 6.128742 4.940680 5.264234 6.787172 15 C 6.562384 6.559898 5.185665 5.195355 7.176157 16 C 6.129989 5.827520 4.354302 4.120924 6.401611 17 C 4.837101 4.445287 2.969031 2.813485 5.038042 18 H 4.856913 4.139541 2.645213 2.107019 4.652849 19 H 6.969449 6.489530 4.983756 4.511698 7.006297 20 H 7.639504 7.636787 6.245910 6.184901 8.238474 21 H 6.493070 6.968811 5.882157 6.290784 7.628671 22 H 4.142196 4.858178 4.097170 4.869783 5.550502 11 12 13 14 15 11 H 0.000000 12 H 2.990318 0.000000 13 H 2.404885 1.754668 0.000000 14 C 6.773897 6.298393 6.402012 0.000000 15 C 7.114984 7.121589 7.177421 1.388386 0.000000 16 C 6.289103 6.780280 6.785145 2.391193 1.388695 17 C 4.909923 5.529911 5.518114 2.774665 2.417815 18 H 4.465845 5.601708 5.539432 3.850284 3.386181 19 H 6.861982 7.649884 7.625303 3.378571 2.148895 20 H 8.177570 8.183540 8.241099 2.151941 1.083279 21 H 7.643839 6.872645 7.006770 1.083492 2.148557 22 H 5.593198 4.482112 4.645471 2.137066 3.386739 16 17 18 19 20 16 C 0.000000 17 C 1.389252 0.000000 18 H 2.136268 1.075710 0.000000 19 H 1.083488 2.133679 2.442056 0.000000 20 H 2.152175 3.399855 4.279624 2.485130 0.000000 21 H 3.378583 3.858060 4.933717 4.282729 2.484795 22 H 3.850971 3.393110 4.291609 4.934373 4.280190 21 22 21 H 0.000000 22 H 2.442668 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6155686 0.6202754 0.4527779 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7138484263 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.35D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000010 0.003462 0.000230 Rot= 1.000000 -0.000366 0.000012 -0.000412 Ang= -0.06 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889221320 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002057 -0.002935045 0.000199934 2 6 -0.000083701 0.006074265 -0.000251074 3 7 0.000211102 -0.006171140 -0.000024728 4 6 -0.000122775 0.003021214 0.000074863 5 8 -0.000015707 0.000007702 0.000004961 6 6 -0.000012576 -0.000006013 -0.000000037 7 6 0.000007722 -0.000008423 -0.000002286 8 6 -0.000003232 -0.000013148 0.000000789 9 8 0.000013340 0.000013993 -0.000003082 10 1 -0.000004381 0.000002490 0.000005197 11 1 0.000007068 0.000003939 -0.000002616 12 1 -0.000000225 0.000001896 -0.000002335 13 1 0.000001807 0.000001717 0.000007198 14 6 -0.000002384 -0.000002007 -0.000000307 15 6 0.000000573 0.000011704 -0.000000846 16 6 -0.000001962 -0.000017123 0.000001112 17 6 0.000001688 0.000004230 -0.000001431 18 1 -0.000001142 0.000005486 -0.000002218 19 1 0.000000495 0.000002942 -0.000000738 20 1 -0.000000770 -0.000004176 0.000000063 21 1 0.000000497 -0.000000271 0.000000503 22 1 0.000002507 0.000005769 -0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171140 RMS 0.001186411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002770071 RMS 0.000394004 Search for a local minimum. Step number 11 out of a maximum of 129 on scan point 2 out of 61 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= -9.81D-07 DEPred=-5.40D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 4.38D-02 DXMaxT set to 4.08D-01 ITU= 0 1 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00042 0.00356 0.00661 0.02111 0.02157 Eigenvalues --- 0.02188 0.02209 0.02217 0.02225 0.02228 Eigenvalues --- 0.02288 0.02407 0.02631 0.03526 0.03944 Eigenvalues --- 0.04838 0.05268 0.05662 0.08694 0.08808 Eigenvalues --- 0.08972 0.11516 0.15167 0.15981 0.15996 Eigenvalues --- 0.16000 0.16008 0.20308 0.22017 0.22363 Eigenvalues --- 0.22683 0.24670 0.24881 0.24987 0.27719 Eigenvalues --- 0.28667 0.29297 0.30508 0.34637 0.34674 Eigenvalues --- 0.34705 0.34717 0.35248 0.35605 0.35613 Eigenvalues --- 0.35681 0.35755 0.38231 0.41982 0.42727 Eigenvalues --- 0.42896 0.46809 0.46980 0.47168 0.47493 Eigenvalues --- 0.51429 0.91427 1.02406 1.030831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.04558910D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30604 -0.43470 0.01271 0.21475 -0.08082 RFO-DIIS coefs: -0.01797 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091484 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64676 -0.00002 0.00001 -0.00002 -0.00001 2.64675 R2 2.62615 0.00000 -0.00001 0.00001 -0.00000 2.62614 R3 2.03264 0.00000 0.00000 0.00000 0.00001 2.03264 R4 2.72822 0.00000 0.00000 0.00002 0.00003 2.72825 R5 2.64762 -0.00001 -0.00000 -0.00001 -0.00001 2.64760 R6 2.67574 -0.00001 0.00007 0.00000 0.00007 2.67582 R7 2.67792 -0.00002 -0.00007 0.00003 -0.00004 2.67787 R8 2.27763 -0.00001 -0.00002 -0.00000 -0.00002 2.27761 R9 2.86546 0.00001 -0.00002 -0.00000 -0.00002 2.86544 R10 2.87302 0.00002 0.00001 -0.00005 -0.00003 2.87299 R11 2.06221 -0.00000 0.00003 -0.00001 0.00001 2.06223 R12 2.06078 0.00000 -0.00002 0.00001 -0.00001 2.06077 R13 2.86482 0.00001 0.00002 0.00001 0.00003 2.86485 R14 2.06024 0.00000 0.00001 -0.00000 0.00000 2.06024 R15 2.06274 0.00000 -0.00002 0.00001 -0.00000 2.06274 R16 2.27702 -0.00001 0.00003 -0.00003 0.00000 2.27702 R17 2.62367 0.00001 0.00001 -0.00001 0.00001 2.62368 R18 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R19 2.62425 0.00001 -0.00001 0.00000 -0.00001 2.62424 R20 2.04710 0.00000 -0.00000 0.00001 0.00000 2.04710 R21 2.62531 0.00000 0.00001 -0.00000 0.00001 2.62532 R22 2.04750 -0.00000 0.00000 -0.00001 -0.00000 2.04749 R23 2.03280 -0.00000 -0.00001 0.00000 -0.00000 2.03280 A1 2.09524 -0.00002 0.00001 -0.00002 -0.00001 2.09523 A2 2.09971 0.00001 0.00003 0.00000 0.00003 2.09974 A3 2.08824 0.00001 -0.00004 0.00001 -0.00003 2.08821 A4 2.10666 -0.00002 -0.00001 -0.00003 -0.00004 2.10662 A5 2.07584 0.00005 -0.00001 0.00002 0.00001 2.07585 A6 2.09938 0.00002 0.00004 0.00001 0.00005 2.09942 A7 2.17882 -0.00001 -0.00003 -0.00003 -0.00007 2.17876 A8 2.17015 0.00004 0.00001 0.00006 0.00007 2.17023 A9 1.92873 0.00007 0.00002 -0.00004 -0.00001 1.92871 A10 2.20564 0.00000 -0.00004 -0.00005 -0.00009 2.20555 A11 1.90653 -0.00003 -0.00000 0.00002 0.00002 1.90655 A12 2.17097 0.00003 0.00004 0.00004 0.00007 2.17104 A13 1.84036 0.00000 -0.00002 0.00002 0.00000 1.84037 A14 1.88479 -0.00001 -0.00013 0.00006 -0.00007 1.88472 A15 1.89025 0.00001 0.00011 -0.00000 0.00011 1.89036 A16 1.98147 0.00014 -0.00002 0.00000 -0.00002 1.98146 A17 1.99392 -0.00014 0.00004 -0.00006 -0.00003 1.99390 A18 1.86876 0.00000 0.00001 -0.00000 0.00001 1.86877 A19 1.83914 0.00002 0.00000 -0.00001 -0.00000 1.83913 A20 1.99417 0.00013 0.00004 0.00005 0.00008 1.99425 A21 1.98127 -0.00015 -0.00003 -0.00006 -0.00009 1.98117 A22 1.89025 -0.00002 -0.00007 0.00004 -0.00003 1.89021 A23 1.88561 0.00000 0.00005 0.00000 0.00005 1.88566 A24 1.86916 0.00000 0.00001 -0.00001 0.00000 1.86916 A25 1.90560 -0.00003 0.00002 0.00002 0.00005 1.90565 A26 2.20441 0.00002 0.00005 -0.00003 0.00002 2.20443 A27 2.17317 0.00001 -0.00008 0.00001 -0.00007 2.17310 A28 2.11251 -0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.07226 -0.00000 0.00000 -0.00000 -0.00000 2.07226 A30 2.09840 0.00000 -0.00000 0.00000 -0.00000 2.09840 A31 2.07464 0.00001 -0.00001 0.00000 -0.00000 2.07464 A32 2.10430 -0.00000 -0.00000 0.00000 -0.00000 2.10430 A33 2.10423 -0.00000 0.00001 -0.00000 0.00001 2.10423 A34 2.11187 -0.00000 0.00000 -0.00000 0.00000 2.11187 A35 2.09850 0.00000 0.00001 -0.00001 0.00000 2.09851 A36 2.07281 0.00000 -0.00001 0.00001 -0.00000 2.07281 A37 2.09594 -0.00002 0.00001 -0.00001 -0.00001 2.09594 A38 2.09971 0.00001 -0.00002 0.00001 -0.00001 2.09970 A39 2.08747 0.00001 0.00002 -0.00000 0.00001 2.08748 D1 -3.11472 -0.00056 -0.00043 -0.00003 -0.00046 -3.11518 D2 -0.02800 0.00048 -0.00006 0.00003 -0.00003 -0.02803 D3 0.02716 -0.00062 -0.00046 -0.00017 -0.00062 0.02654 D4 3.11388 0.00041 -0.00008 -0.00011 -0.00019 3.11369 D5 0.01361 -0.00020 0.00004 -0.00012 -0.00008 0.01354 D6 -3.13383 -0.00013 0.00000 -0.00005 -0.00005 -3.13388 D7 -3.12826 -0.00013 0.00006 0.00002 0.00009 -3.12818 D8 0.00748 -0.00007 0.00003 0.00009 0.00012 0.00759 D9 0.10472 0.00277 -0.00000 0.00000 -0.00000 0.10472 D10 -2.91377 0.00161 -0.00004 0.00012 0.00008 -2.91369 D11 -2.98126 0.00172 -0.00038 -0.00006 -0.00043 -2.98169 D12 0.28344 0.00056 -0.00042 0.00006 -0.00036 0.28308 D13 0.02616 -0.00048 0.00000 0.00018 0.00018 0.02634 D14 -3.12773 -0.00041 0.00015 -0.00003 0.00011 -3.12761 D15 3.11311 0.00055 0.00037 0.00024 0.00061 3.11372 D16 -0.04077 0.00062 0.00051 0.00003 0.00054 -0.04023 D17 0.07716 -0.00064 0.00128 0.00004 0.00132 0.07849 D18 -3.07503 -0.00058 0.00111 0.00015 0.00125 -3.07378 D19 3.11029 0.00038 0.00131 -0.00005 0.00126 3.11155 D20 -0.04190 0.00043 0.00114 0.00005 0.00119 -0.04071 D21 3.11707 0.00057 -0.00093 -0.00015 -0.00108 3.11599 D22 -0.02458 0.00063 -0.00109 -0.00013 -0.00123 -0.02581 D23 0.08329 -0.00043 -0.00097 -0.00004 -0.00101 0.08228 D24 -3.05836 -0.00038 -0.00113 -0.00003 -0.00115 -3.05952 D25 -0.01565 -0.00026 -0.00085 -0.00004 -0.00088 -0.01653 D26 2.10810 -0.00010 -0.00095 0.00001 -0.00094 2.10716 D27 -2.15699 -0.00010 -0.00094 0.00003 -0.00092 -2.15790 D28 3.11560 -0.00020 -0.00101 0.00006 -0.00095 3.11465 D29 -1.04384 -0.00004 -0.00111 0.00011 -0.00101 -1.04484 D30 0.97426 -0.00004 -0.00111 0.00013 -0.00098 0.97328 D31 0.06208 0.00000 0.00026 0.00001 0.00027 0.06235 D32 2.13484 0.00007 0.00019 0.00008 0.00027 2.13512 D33 -1.99788 0.00006 0.00022 0.00005 0.00026 -1.99762 D34 -1.99778 -0.00007 0.00044 -0.00007 0.00037 -1.99742 D35 0.07498 0.00000 0.00037 -0.00000 0.00037 0.07535 D36 2.22544 -0.00000 0.00039 -0.00003 0.00036 2.22580 D37 2.13552 -0.00006 0.00041 -0.00002 0.00040 2.13592 D38 -2.07490 0.00000 0.00034 0.00005 0.00040 -2.07450 D39 0.07556 -0.00000 0.00037 0.00002 0.00039 0.07595 D40 -0.08961 0.00026 0.00040 0.00002 0.00042 -0.08919 D41 3.05204 0.00020 0.00055 0.00000 0.00056 3.05260 D42 -2.23055 0.00010 0.00039 -0.00005 0.00034 -2.23020 D43 0.91110 0.00004 0.00055 -0.00007 0.00048 0.91159 D44 2.03365 0.00010 0.00039 -0.00006 0.00033 2.03398 D45 -1.10789 0.00004 0.00054 -0.00007 0.00047 -1.10741 D46 0.00303 -0.00010 0.00004 -0.00001 0.00003 0.00306 D47 3.13919 0.00003 -0.00002 0.00015 0.00013 3.13932 D48 -3.13262 -0.00016 0.00008 -0.00008 -0.00000 -3.13263 D49 0.00354 -0.00003 0.00002 0.00008 0.00009 0.00364 D50 -0.00491 0.00010 -0.00010 0.00023 0.00013 -0.00478 D51 3.13316 0.00016 -0.00004 -0.00001 -0.00005 3.13311 D52 -3.14108 -0.00003 -0.00004 0.00007 0.00003 -3.14105 D53 -0.00300 0.00003 0.00002 -0.00017 -0.00015 -0.00315 D54 -0.00986 0.00019 0.00008 -0.00031 -0.00024 -0.01009 D55 -3.13924 0.00013 -0.00006 -0.00010 -0.00017 -3.13941 D56 3.13520 0.00013 0.00002 -0.00008 -0.00006 3.13515 D57 0.00582 0.00007 -0.00012 0.00013 0.00001 0.00583 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004077 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-3.574551D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028869 -0.092901 -0.009821 2 6 0 -0.008177 -0.001892 1.387667 3 7 0 1.243960 0.043168 2.104933 4 6 0 2.520986 0.123715 1.498533 5 8 0 2.746596 0.241848 0.320485 6 6 0 3.589285 0.053050 2.572306 7 6 0 2.834673 -0.053797 3.887798 8 6 0 1.369621 -0.130653 3.505675 9 8 0 0.469247 -0.311539 4.285741 10 1 0 3.082002 -0.938061 4.475600 11 1 0 2.969290 0.812099 4.538637 12 1 0 4.222146 -0.810679 2.361694 13 1 0 4.218912 0.939439 2.488006 14 6 0 -1.241483 -0.103665 -0.688573 15 6 0 -2.445790 -0.009182 -0.004214 16 6 0 -2.423536 0.100942 1.379924 17 6 0 -1.222253 0.111535 2.077666 18 1 0 -1.231304 0.195796 3.150032 19 1 0 -3.349967 0.183936 1.935606 20 1 0 -3.386593 -0.016207 -0.541184 21 1 0 -1.232825 -0.182072 -1.769189 22 1 0 0.891283 -0.154881 -0.563404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400601 0.000000 3 N 2.472002 1.443728 0.000000 4 C 2.970491 2.534706 1.415982 0.000000 5 O 2.815025 2.964298 2.341291 1.205260 0.000000 6 C 4.447439 3.787891 2.391460 1.516326 2.411735 7 C 4.836614 3.786178 2.391313 2.416299 3.580627 8 C 3.783637 2.529993 1.417068 2.327867 3.490022 9 O 4.329870 2.953413 2.341350 3.488210 4.606062 10 H 5.523659 4.467768 3.156148 3.210146 4.332397 11 H 5.522360 4.410953 3.080736 3.149140 4.262345 12 H 4.920408 4.415710 3.108789 2.124166 2.729760 13 H 5.034730 4.468236 3.130556 2.127772 2.711548 14 C 1.389695 2.417058 3.742013 4.357902 4.128239 15 C 2.418377 2.807017 4.250353 5.190836 5.208582 16 C 2.775500 2.417560 3.738918 4.945998 5.279445 17 C 2.413205 1.401051 2.467311 3.787794 4.342399 18 H 3.393209 2.154310 2.691182 4.100284 4.881818 19 H 3.858888 3.391509 4.599202 5.887508 6.307143 20 H 3.400373 3.890291 5.333618 6.251361 6.198796 21 H 2.133738 3.390865 4.603696 4.986242 4.514670 22 H 1.075628 2.153860 2.698820 2.642940 2.093046 6 7 8 9 10 6 C 0.000000 7 C 1.520321 0.000000 8 C 2.414919 1.516015 0.000000 9 O 3.578187 2.412473 1.204946 0.000000 10 H 2.205032 1.090232 2.127184 2.693522 0.000000 11 H 2.197046 1.091554 2.124791 2.752587 1.754919 12 H 1.091283 2.197031 3.147702 4.246804 2.405152 13 H 1.090514 2.205007 3.209238 4.342440 2.961098 14 C 5.830455 6.128679 4.940678 5.264371 6.786562 15 C 6.562351 6.559957 5.185695 5.195438 7.175516 16 C 6.130097 5.827705 4.354365 4.120935 6.401069 17 C 4.837250 4.445510 2.969120 2.813496 5.037693 18 H 4.857183 4.139899 2.645347 2.106917 4.652674 19 H 6.969630 6.489788 4.983833 4.511655 7.005760 20 H 7.639469 7.636847 6.245937 6.184975 8.237757 21 H 6.492812 6.968680 5.882138 6.290944 7.628017 22 H 4.141875 4.858002 4.097169 4.869996 5.550152 11 12 13 14 15 11 H 0.000000 12 H 2.990341 0.000000 13 H 2.404758 1.754673 0.000000 14 C 6.774434 6.297240 6.402705 0.000000 15 C 7.115834 7.120483 7.178391 1.388391 0.000000 16 C 6.290135 6.779382 6.786239 2.391190 1.388690 17 C 4.910825 5.529252 5.519065 2.774663 2.417817 18 H 4.466883 5.601302 5.540410 3.850281 3.386186 19 H 6.863190 7.649033 7.626524 3.378569 2.148890 20 H 8.178503 8.182346 8.242145 2.151945 1.083280 21 H 7.644267 6.871393 7.007348 1.083491 2.148560 22 H 5.593209 4.481173 4.645616 2.137050 3.386736 16 17 18 19 20 16 C 0.000000 17 C 1.389258 0.000000 18 H 2.136281 1.075710 0.000000 19 H 1.083487 2.133680 2.442070 0.000000 20 H 2.152175 3.399862 4.279636 2.485133 0.000000 21 H 3.378579 3.858057 4.933712 4.282727 2.484798 22 H 3.850973 3.393119 4.291615 4.934374 4.280180 21 22 21 H 0.000000 22 H 2.442640 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6155682 0.6202780 0.4527728 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7135663594 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.35D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000032 0.000433 0.000082 Rot= 1.000000 0.000031 0.000003 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889221379 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001063 -0.002919683 0.000190959 2 6 -0.000076448 0.006064555 -0.000241443 3 7 0.000232774 -0.006167469 -0.000032818 4 6 -0.000150348 0.003026140 0.000080383 5 8 0.000001882 0.000000211 -0.000001706 6 6 -0.000002329 -0.000004704 -0.000002632 7 6 -0.000000893 -0.000002023 -0.000005174 8 6 -0.000004552 -0.000004524 0.000013012 9 8 0.000005549 0.000003272 -0.000000592 10 1 -0.000001720 0.000002307 0.000001619 11 1 0.000000408 0.000001564 0.000000371 12 1 0.000000959 0.000001717 -0.000001365 13 1 0.000000825 0.000000638 0.000000018 14 6 -0.000003886 -0.000002246 0.000001191 15 6 0.000000985 -0.000001424 -0.000001894 16 6 0.000000292 0.000004636 0.000000345 17 6 -0.000001224 -0.000004454 0.000001312 18 1 -0.000000417 0.000001979 -0.000001899 19 1 -0.000000268 0.000001108 -0.000000192 20 1 -0.000000029 -0.000001141 0.000000416 21 1 0.000000347 0.000000262 -0.000000310 22 1 -0.000000846 -0.000000722 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167469 RMS 0.001185033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767301 RMS 0.000393571 Search for a local minimum. Step number 12 out of a maximum of 129 on scan point 2 out of 61 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= -5.84D-08 DEPred=-3.57D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.57D-03 DXMaxT set to 4.08D-01 ITU= 0 0 1 1 1 1 0 1 -1 1 1 0 Eigenvalues --- 0.00040 0.00360 0.00576 0.02016 0.02131 Eigenvalues --- 0.02181 0.02205 0.02209 0.02219 0.02234 Eigenvalues --- 0.02276 0.02458 0.02520 0.03549 0.03832 Eigenvalues --- 0.04857 0.05268 0.05660 0.08692 0.08833 Eigenvalues --- 0.08976 0.11132 0.15137 0.15978 0.15996 Eigenvalues --- 0.15999 0.16007 0.20264 0.22015 0.22352 Eigenvalues --- 0.22745 0.24735 0.24874 0.24933 0.27841 Eigenvalues --- 0.28670 0.29285 0.30579 0.34639 0.34679 Eigenvalues --- 0.34706 0.34718 0.35275 0.35605 0.35613 Eigenvalues --- 0.35681 0.35754 0.38232 0.42108 0.42732 Eigenvalues --- 0.42769 0.46798 0.46981 0.47178 0.47492 Eigenvalues --- 0.51441 0.89698 1.02406 1.029581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.95456661D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11349 -0.12023 0.00675 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009474 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64675 -0.00001 -0.00000 0.00000 0.00000 2.64675 R2 2.62614 0.00000 -0.00000 0.00000 0.00000 2.62615 R3 2.03264 -0.00000 0.00000 -0.00000 -0.00000 2.03264 R4 2.72825 -0.00000 0.00000 -0.00001 -0.00001 2.72824 R5 2.64760 -0.00001 -0.00000 0.00000 0.00000 2.64761 R6 2.67582 -0.00001 0.00001 0.00001 0.00002 2.67583 R7 2.67787 -0.00001 -0.00000 0.00002 0.00002 2.67789 R8 2.27761 0.00000 -0.00000 0.00000 0.00000 2.27761 R9 2.86544 0.00001 -0.00000 -0.00001 -0.00002 2.86542 R10 2.87299 0.00002 -0.00000 0.00000 0.00000 2.87299 R11 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R12 2.06077 0.00000 0.00000 0.00000 0.00000 2.06078 R13 2.86485 -0.00000 0.00000 -0.00001 -0.00000 2.86485 R14 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 R15 2.06274 0.00000 -0.00000 0.00000 0.00000 2.06274 R16 2.27702 -0.00000 -0.00000 -0.00000 -0.00000 2.27701 R17 2.62368 0.00001 0.00000 -0.00000 -0.00000 2.62367 R18 2.04750 0.00000 -0.00000 0.00000 0.00000 2.04750 R19 2.62424 0.00001 -0.00000 0.00000 0.00000 2.62424 R20 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62532 0.00000 0.00000 0.00000 0.00000 2.62532 R22 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R23 2.03280 -0.00000 -0.00000 -0.00000 -0.00000 2.03279 A1 2.09523 -0.00002 -0.00000 0.00000 0.00000 2.09523 A2 2.09974 0.00001 0.00000 0.00000 0.00000 2.09974 A3 2.08821 0.00001 -0.00000 -0.00000 -0.00000 2.08821 A4 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A5 2.07585 0.00005 0.00000 -0.00001 -0.00000 2.07584 A6 2.09942 0.00000 0.00000 0.00000 0.00001 2.09943 A7 2.17876 0.00001 -0.00001 -0.00001 -0.00001 2.17874 A8 2.17023 0.00002 0.00001 0.00000 0.00001 2.17024 A9 1.92871 0.00008 -0.00000 0.00000 0.00000 1.92871 A10 2.20555 0.00002 -0.00001 0.00001 0.00000 2.20555 A11 1.90655 -0.00004 0.00000 0.00000 0.00000 1.90655 A12 2.17104 0.00001 0.00001 -0.00002 -0.00001 2.17103 A13 1.84037 0.00000 0.00000 -0.00000 -0.00000 1.84036 A14 1.88472 -0.00001 -0.00000 0.00001 0.00000 1.88472 A15 1.89036 0.00001 0.00001 -0.00001 -0.00001 1.89035 A16 1.98146 0.00013 0.00001 0.00003 0.00003 1.98149 A17 1.99390 -0.00013 -0.00001 -0.00001 -0.00002 1.99388 A18 1.86877 -0.00000 0.00000 -0.00001 -0.00001 1.86876 A19 1.83913 0.00003 0.00000 0.00001 0.00002 1.83915 A20 1.99425 0.00013 0.00001 0.00002 0.00002 1.99428 A21 1.98117 -0.00014 -0.00001 -0.00000 -0.00001 1.98117 A22 1.89021 -0.00002 -0.00001 -0.00000 -0.00001 1.89020 A23 1.88566 -0.00000 0.00001 -0.00002 -0.00001 1.88565 A24 1.86916 0.00000 -0.00000 -0.00001 -0.00001 1.86915 A25 1.90565 -0.00004 0.00001 -0.00002 -0.00001 1.90564 A26 2.20443 0.00002 0.00000 0.00002 0.00002 2.20445 A27 2.17310 0.00002 -0.00001 0.00000 -0.00001 2.17309 A28 2.11251 -0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.07226 -0.00000 -0.00000 -0.00000 -0.00001 2.07225 A30 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A31 2.07464 0.00001 -0.00000 -0.00000 -0.00000 2.07464 A32 2.10430 -0.00000 0.00000 0.00000 0.00000 2.10430 A33 2.10423 -0.00000 0.00000 -0.00000 0.00000 2.10423 A34 2.11187 -0.00000 0.00000 0.00000 0.00000 2.11187 A35 2.09851 0.00000 0.00000 -0.00000 -0.00000 2.09850 A36 2.07281 0.00000 -0.00000 0.00000 0.00000 2.07281 A37 2.09594 -0.00002 -0.00000 0.00000 0.00000 2.09594 A38 2.09970 0.00001 -0.00000 0.00000 0.00000 2.09970 A39 2.08748 0.00001 0.00000 -0.00000 -0.00000 2.08748 D1 -3.11518 -0.00055 -0.00005 -0.00003 -0.00008 -3.11526 D2 -0.02803 0.00048 -0.00000 -0.00003 -0.00003 -0.02806 D3 0.02654 -0.00061 -0.00007 0.00001 -0.00006 0.02648 D4 3.11369 0.00042 -0.00002 0.00001 -0.00001 3.11368 D5 0.01354 -0.00019 -0.00001 0.00004 0.00003 0.01357 D6 -3.13388 -0.00013 -0.00001 0.00001 0.00000 -3.13388 D7 -3.12818 -0.00013 0.00001 0.00000 0.00001 -3.12817 D8 0.00759 -0.00007 0.00001 -0.00003 -0.00002 0.00757 D9 0.10472 0.00277 0.00000 0.00000 0.00000 0.10472 D10 -2.91369 0.00161 0.00001 0.00002 0.00003 -2.91367 D11 -2.98169 0.00172 -0.00005 0.00000 -0.00005 -2.98174 D12 0.28308 0.00056 -0.00003 0.00001 -0.00002 0.28306 D13 0.02634 -0.00048 0.00002 -0.00004 -0.00002 0.02633 D14 -3.12761 -0.00041 0.00001 0.00003 0.00004 -3.12757 D15 3.11372 0.00055 0.00007 -0.00003 0.00003 3.11375 D16 -0.04023 0.00061 0.00006 0.00003 0.00009 -0.04014 D17 0.07849 -0.00065 0.00011 0.00002 0.00013 0.07862 D18 -3.07378 -0.00059 0.00010 0.00001 0.00012 -3.07366 D19 3.11155 0.00037 0.00010 0.00001 0.00011 3.11166 D20 -0.04071 0.00043 0.00009 0.00000 0.00009 -0.04062 D21 3.11599 0.00058 -0.00012 -0.00001 -0.00013 3.11586 D22 -0.02581 0.00064 -0.00013 -0.00003 -0.00016 -0.02597 D23 0.08228 -0.00043 -0.00011 0.00000 -0.00011 0.08217 D24 -3.05952 -0.00037 -0.00012 -0.00002 -0.00014 -3.05965 D25 -0.01653 -0.00025 -0.00004 -0.00000 -0.00004 -0.01657 D26 2.10716 -0.00010 -0.00003 0.00003 -0.00000 2.10716 D27 -2.15790 -0.00010 -0.00003 0.00001 -0.00002 -2.15792 D28 3.11465 -0.00020 -0.00005 -0.00001 -0.00006 3.11459 D29 -1.04484 -0.00004 -0.00004 0.00002 -0.00002 -1.04486 D30 0.97328 -0.00004 -0.00004 0.00001 -0.00003 0.97325 D31 0.06235 0.00000 -0.00003 0.00001 -0.00002 0.06233 D32 2.13512 0.00007 -0.00003 0.00002 -0.00001 2.13510 D33 -1.99762 0.00006 -0.00003 0.00002 -0.00002 -1.99764 D34 -1.99742 -0.00007 -0.00003 -0.00001 -0.00004 -1.99746 D35 0.07535 0.00000 -0.00003 0.00000 -0.00003 0.07532 D36 2.22580 -0.00000 -0.00004 -0.00000 -0.00004 2.22576 D37 2.13592 -0.00007 -0.00002 -0.00001 -0.00004 2.13588 D38 -2.07450 0.00000 -0.00003 -0.00000 -0.00003 -2.07453 D39 0.07595 -0.00000 -0.00003 -0.00000 -0.00004 0.07591 D40 -0.08919 0.00026 0.00008 -0.00000 0.00008 -0.08911 D41 3.05260 0.00020 0.00009 0.00001 0.00011 3.05270 D42 -2.23020 0.00010 0.00008 -0.00003 0.00005 -2.23016 D43 0.91159 0.00004 0.00009 -0.00001 0.00008 0.91166 D44 2.03398 0.00010 0.00008 -0.00001 0.00007 2.03405 D45 -1.10741 0.00005 0.00009 0.00001 0.00010 -1.10731 D46 0.00306 -0.00010 0.00000 0.00002 0.00002 0.00308 D47 3.13932 0.00003 0.00002 -0.00001 0.00001 3.13933 D48 -3.13263 -0.00016 -0.00000 0.00005 0.00005 -3.13258 D49 0.00364 -0.00003 0.00001 0.00002 0.00004 0.00367 D50 -0.00478 0.00010 0.00002 -0.00009 -0.00007 -0.00485 D51 3.13311 0.00016 -0.00001 -0.00002 -0.00002 3.13309 D52 -3.14105 -0.00003 0.00000 -0.00006 -0.00006 -3.14110 D53 -0.00315 0.00003 -0.00002 0.00001 -0.00001 -0.00316 D54 -0.01009 0.00019 -0.00003 0.00010 0.00007 -0.01003 D55 -3.13941 0.00013 -0.00002 0.00003 0.00001 -3.13940 D56 3.13515 0.00013 -0.00001 0.00003 0.00002 3.13517 D57 0.00583 0.00007 0.00000 -0.00004 -0.00004 0.00579 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-5.755444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4006 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0756 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4437 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4011 -DE/DX = 0.0 ! ! R6 R(3,4) 1.416 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4171 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2053 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5163 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5203 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0905 -DE/DX = 0.0 ! ! R13 R(7,8) 1.516 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0916 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2049 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3884 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0835 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3887 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.0481 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3063 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7006 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.9372 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.2882 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8337 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.3448 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.5071 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 126.3687 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.237 -DE/DX = 0.0 ! ! A12 A(5,4,6) 124.3912 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4452 -DE/DX = 0.0 ! ! A14 A(4,6,12) 107.9864 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3096 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.529 -DE/DX = 0.0001 ! ! A17 A(7,6,13) 114.2418 -DE/DX = -0.0001 ! ! A18 A(12,6,13) 107.0725 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3746 -DE/DX = 0.0 ! ! A20 A(6,7,10) 114.2623 -DE/DX = 0.0001 ! ! A21 A(6,7,11) 113.5129 -DE/DX = -0.0001 ! ! A22 A(8,7,10) 108.3012 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.0403 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.095 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.1857 -DE/DX = 0.0 ! ! A26 A(3,8,9) 126.3048 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.5096 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.038 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.7317 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2294 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.8681 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.5675 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.5637 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.0012 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2355 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.763 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.0883 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.3041 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.6039 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.4865 -DE/DX = -0.0006 ! ! D2 D(14,1,2,17) -1.6059 -DE/DX = 0.0005 ! ! D3 D(22,1,2,3) 1.5205 -DE/DX = -0.0006 ! ! D4 D(22,1,2,17) 178.4011 -DE/DX = 0.0004 ! ! D5 D(2,1,14,15) 0.7757 -DE/DX = -0.0002 ! ! D6 D(2,1,14,21) -179.558 -DE/DX = -0.0001 ! ! D7 D(22,1,14,15) -179.2313 -DE/DX = -0.0001 ! ! D8 D(22,1,14,21) 0.435 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 6.0 -DE/DX = 0.0028 ! ! D10 D(1,2,3,8) -166.9423 -DE/DX = 0.0016 ! ! D11 D(17,2,3,4) -170.8384 -DE/DX = 0.0017 ! ! D12 D(17,2,3,8) 16.2192 -DE/DX = 0.0006 ! ! D13 D(1,2,17,16) 1.5093 -DE/DX = -0.0005 ! ! D14 D(1,2,17,18) -179.1991 -DE/DX = -0.0004 ! ! D15 D(3,2,17,16) 178.4031 -DE/DX = 0.0005 ! ! D16 D(3,2,17,18) -2.3053 -DE/DX = 0.0006 ! ! D17 D(2,3,4,5) 4.4969 -DE/DX = -0.0006 ! ! D18 D(2,3,4,6) -176.1145 -DE/DX = -0.0006 ! ! D19 D(8,3,4,5) 178.2789 -DE/DX = 0.0004 ! ! D20 D(8,3,4,6) -2.3325 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 178.5329 -DE/DX = 0.0006 ! ! D22 D(2,3,8,9) -1.4787 -DE/DX = 0.0006 ! ! D23 D(4,3,8,7) 4.7142 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) -175.2974 -DE/DX = -0.0004 ! ! D25 D(3,4,6,7) -0.9472 -DE/DX = -0.0003 ! ! D26 D(3,4,6,12) 120.7314 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -123.6387 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 178.4562 -DE/DX = -0.0002 ! ! D29 D(5,4,6,12) -59.8652 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 55.7647 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 3.5723 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 122.3331 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -114.4552 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -114.4435 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 4.3173 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 127.529 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 122.379 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -118.8602 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 4.3515 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -5.1103 -DE/DX = 0.0003 ! ! D41 D(6,7,8,9) 174.901 -DE/DX = 0.0002 ! ! D42 D(10,7,8,3) -127.7812 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 52.2301 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 116.5386 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -63.4501 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1751 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.8698 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.4862 -DE/DX = -0.0002 ! ! D49 D(21,14,15,20) 0.2084 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.2741 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.5139 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) -179.9688 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1807 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.5783 -DE/DX = 0.0002 ! ! D55 D(15,16,17,18) -179.8749 -DE/DX = 0.0001 ! ! D56 D(19,16,17,2) 179.6306 -DE/DX = 0.0001 ! ! D57 D(19,16,17,18) 0.334 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01569168 RMS(Int)= 0.00734024 Iteration 2 RMS(Cart)= 0.00020052 RMS(Int)= 0.00733966 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00733966 Iteration 1 RMS(Cart)= 0.00918063 RMS(Int)= 0.00429105 Iteration 2 RMS(Cart)= 0.00537082 RMS(Int)= 0.00478381 Iteration 3 RMS(Cart)= 0.00314138 RMS(Int)= 0.00544441 Iteration 4 RMS(Cart)= 0.00183716 RMS(Int)= 0.00591679 Iteration 5 RMS(Cart)= 0.00107434 RMS(Int)= 0.00621534 Iteration 6 RMS(Cart)= 0.00062823 RMS(Int)= 0.00639639 Iteration 7 RMS(Cart)= 0.00036735 RMS(Int)= 0.00650427 Iteration 8 RMS(Cart)= 0.00021480 RMS(Int)= 0.00656800 Iteration 9 RMS(Cart)= 0.00012560 RMS(Int)= 0.00660548 Iteration 10 RMS(Cart)= 0.00007344 RMS(Int)= 0.00662747 Iteration 11 RMS(Cart)= 0.00004294 RMS(Int)= 0.00664035 Iteration 12 RMS(Cart)= 0.00002511 RMS(Int)= 0.00664789 Iteration 13 RMS(Cart)= 0.00001468 RMS(Int)= 0.00665230 Iteration 14 RMS(Cart)= 0.00000858 RMS(Int)= 0.00665488 Iteration 15 RMS(Cart)= 0.00000502 RMS(Int)= 0.00665639 Iteration 16 RMS(Cart)= 0.00000294 RMS(Int)= 0.00665727 Iteration 17 RMS(Cart)= 0.00000172 RMS(Int)= 0.00665779 Iteration 18 RMS(Cart)= 0.00000100 RMS(Int)= 0.00665809 Iteration 19 RMS(Cart)= 0.00000059 RMS(Int)= 0.00665827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030513 -0.128767 -0.008029 2 6 0 -0.007005 0.010945 1.385342 3 7 0 1.245563 0.031348 2.103011 4 6 0 2.520688 0.160611 1.501423 5 8 0 2.745143 0.322996 0.328358 6 6 0 3.588686 0.074818 2.574673 7 6 0 2.833776 -0.080509 3.885661 8 6 0 1.370204 -0.167784 3.500135 9 8 0 0.470986 -0.376543 4.274596 10 1 0 3.091597 -0.974840 4.453428 11 1 0 2.956340 0.771962 4.556353 12 1 0 4.237809 -0.769709 2.337121 13 1 0 4.201902 0.975048 2.520804 14 6 0 -1.243988 -0.140042 -0.685237 15 6 0 -2.445933 -0.006956 -0.002808 16 6 0 -2.420773 0.138110 1.378217 17 6 0 -1.218722 0.149885 2.074623 18 1 0 -1.225489 0.257021 3.144983 19 1 0 -3.345525 0.245789 1.932510 20 1 0 -3.387403 -0.015805 -0.538579 21 1 0 -1.237969 -0.251894 -1.762970 22 1 0 0.887828 -0.225682 -0.559698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400556 0.000000 3 N 2.471942 1.443742 0.000000 4 C 2.978391 2.534779 1.415825 0.000000 5 O 2.832228 2.964609 2.341622 1.205334 0.000000 6 C 4.450887 3.787820 2.390519 1.516524 2.412278 7 C 4.833974 3.785498 2.390141 2.416765 3.581211 8 C 3.777664 2.530019 1.416737 2.329443 3.491631 9 O 4.319002 2.954050 2.341394 3.490029 4.608030 10 H 5.510718 4.470599 3.153524 3.213957 4.338273 11 H 5.528669 4.406344 3.081258 3.145813 4.257007 12 H 4.912139 4.419700 3.106451 2.124239 2.730784 13 H 5.052400 4.464713 3.131303 2.128127 2.711851 14 C 1.389697 2.416655 3.741867 4.364019 4.141853 15 C 2.418495 2.806359 4.250069 5.192120 5.212083 16 C 2.776012 2.417126 3.738816 4.943048 5.274759 17 C 2.413903 1.400953 2.467297 3.783101 4.334931 18 H 3.393860 2.154435 2.691232 4.091995 4.868639 19 H 3.859441 3.391203 4.599254 5.882648 6.298849 20 H 3.400434 3.889638 5.333348 6.252861 6.202781 21 H 2.133759 3.390609 4.603691 4.995391 4.535343 22 H 1.075677 2.154043 2.698900 2.657758 2.130566 6 7 8 9 10 6 C 0.000000 7 C 1.520758 0.000000 8 C 2.415988 1.516011 0.000000 9 O 3.579597 2.412817 1.204975 0.000000 10 H 2.208755 1.090256 2.126806 2.693983 0.000000 11 H 2.193838 1.091584 2.124746 2.752350 1.755051 12 H 1.091337 2.200973 3.152471 4.254097 2.415499 13 H 1.090573 2.202000 3.206815 4.338469 2.961398 14 C 5.833345 6.125750 4.934785 5.253286 6.774959 15 C 6.562524 6.557510 5.182603 5.190492 7.173499 16 C 6.127733 5.826265 4.355183 4.125064 6.409509 17 C 4.833927 4.444736 2.972462 2.823494 5.050007 18 H 4.851260 4.140068 2.654094 2.134352 4.676189 19 H 6.965980 6.488839 4.986641 4.520887 7.020078 20 H 7.639788 7.634210 6.242526 6.179317 8.235128 21 H 6.497575 6.965308 5.874515 6.276008 7.609955 22 H 4.148399 4.854792 4.088800 4.854577 5.527140 11 12 13 14 15 11 H 0.000000 12 H 2.990636 0.000000 13 H 2.395021 1.754767 0.000000 14 C 6.778552 6.291361 6.417152 0.000000 15 C 7.111766 7.122462 7.178207 1.388558 0.000000 16 C 6.278189 6.788251 6.772429 2.391660 1.388852 17 C 4.896641 5.539701 5.501193 2.775162 2.417926 18 H 4.443514 5.617334 5.510148 3.850791 3.386408 19 H 6.846525 7.661716 7.605364 3.379042 2.149093 20 H 8.174471 8.184246 8.242522 2.152016 1.083280 21 H 7.653388 6.860250 7.031949 1.083539 2.148800 22 H 5.607853 4.462051 4.681275 2.137225 3.387023 16 17 18 19 20 16 C 0.000000 17 C 1.389262 0.000000 18 H 2.136424 1.075730 0.000000 19 H 1.083513 2.133702 2.442288 0.000000 20 H 2.152248 3.399920 4.279829 2.485250 0.000000 21 H 3.379081 3.858617 4.934284 4.283230 2.484943 22 H 3.851584 3.393855 4.292292 4.935044 4.280432 21 22 21 H 0.000000 22 H 2.442860 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144876 0.6191936 0.4535458 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5368805524 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.47D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000641 0.031220 -0.000913 Rot= 0.999981 -0.005441 0.000048 -0.002944 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.889865013 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099592 -0.002131685 0.000942731 2 6 -0.000060841 0.001927954 0.000060217 3 7 -0.000233125 -0.003436711 -0.000332261 4 6 0.000042354 0.002703305 0.000015325 5 8 -0.001033498 0.000036769 0.000080470 6 6 -0.000065304 0.000098937 0.000073655 7 6 0.000087353 0.000056942 -0.000019031 8 6 0.000120963 -0.000502437 -0.000001562 9 8 -0.000314484 0.000041450 -0.000562422 10 1 0.000245382 -0.000028975 -0.000205749 11 1 -0.000178339 -0.000141640 0.000211685 12 1 -0.000094222 -0.000100729 0.000329715 13 1 0.000047940 -0.000094154 -0.000304512 14 6 0.000140270 0.000125004 -0.000244995 15 6 0.000194775 -0.000128739 0.000170362 16 6 -0.000133900 0.000170965 0.000071890 17 6 0.000695860 0.001286241 -0.000450642 18 1 0.000059625 0.000023757 0.000263974 19 1 -0.000001218 -0.000020243 -0.000041830 20 1 0.000027411 0.000020450 0.000009304 21 1 -0.000044131 -0.000022747 0.000036119 22 1 0.000397536 0.000116286 -0.000102443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436711 RMS 0.000712560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303708 RMS 0.000496605 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00040 0.00359 0.00573 0.02016 0.02131 Eigenvalues --- 0.02180 0.02205 0.02209 0.02219 0.02234 Eigenvalues --- 0.02276 0.02457 0.02519 0.03549 0.03829 Eigenvalues --- 0.04855 0.05269 0.05660 0.08694 0.08835 Eigenvalues --- 0.08981 0.11134 0.15138 0.15978 0.15996 Eigenvalues --- 0.16000 0.16007 0.20272 0.22017 0.22358 Eigenvalues --- 0.22750 0.24749 0.24935 0.24952 0.27842 Eigenvalues --- 0.28671 0.29289 0.30579 0.34639 0.34679 Eigenvalues --- 0.34706 0.34718 0.35277 0.35605 0.35613 Eigenvalues --- 0.35681 0.35754 0.38233 0.42116 0.42732 Eigenvalues --- 0.42774 0.46799 0.46982 0.47178 0.47492 Eigenvalues --- 0.51443 0.89671 1.02406 1.029581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88554244D-04 EMin= 4.04655633D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04487370 RMS(Int)= 0.00081309 Iteration 2 RMS(Cart)= 0.00193693 RMS(Int)= 0.00019421 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00019421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019421 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00001315 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.00001430 Iteration 5 RMS(Cart)= 0.00000260 RMS(Int)= 0.00001502 Iteration 6 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001546 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64667 -0.00070 0.00000 -0.00202 -0.00198 2.64469 R2 2.62615 -0.00013 0.00000 0.00007 0.00007 2.62621 R3 2.03274 0.00038 0.00000 0.00088 0.00088 2.03361 R4 2.72828 -0.00157 0.00000 -0.00451 -0.00451 2.72377 R5 2.64742 -0.00069 0.00000 -0.00177 -0.00173 2.64569 R6 2.67552 -0.00104 0.00000 -0.00284 -0.00270 2.67282 R7 2.67724 -0.00071 0.00000 -0.00207 -0.00197 2.67528 R8 2.27775 -0.00027 0.00000 -0.00029 -0.00029 2.27746 R9 2.86581 0.00007 0.00000 0.00100 0.00099 2.86680 R10 2.87382 0.00025 0.00000 0.00133 0.00118 2.87500 R11 2.06233 -0.00005 0.00000 -0.00003 -0.00003 2.06230 R12 2.06089 -0.00004 0.00000 -0.00012 -0.00012 2.06076 R13 2.86485 0.00020 0.00000 0.00057 0.00051 2.86536 R14 2.06029 -0.00003 0.00000 -0.00018 -0.00018 2.06010 R15 2.06280 -0.00000 0.00000 0.00016 0.00016 2.06295 R16 2.27707 -0.00013 0.00000 -0.00029 -0.00029 2.27678 R17 2.62399 0.00010 0.00000 0.00022 0.00018 2.62417 R18 2.04759 -0.00003 0.00000 -0.00009 -0.00009 2.04750 R19 2.62455 0.00008 0.00000 0.00040 0.00035 2.62490 R20 2.04710 -0.00003 0.00000 -0.00008 -0.00008 2.04702 R21 2.62532 -0.00003 0.00000 -0.00029 -0.00029 2.62504 R22 2.04754 -0.00002 0.00000 -0.00007 -0.00007 2.04747 R23 2.03283 0.00026 0.00000 0.00116 0.00116 2.03400 A1 2.09471 -0.00018 0.00000 -0.00123 -0.00116 2.09355 A2 2.10004 -0.00004 0.00000 0.00029 0.00026 2.10030 A3 2.08843 0.00022 0.00000 0.00094 0.00091 2.08934 A4 2.10658 -0.00097 0.00000 0.00107 0.00055 2.10712 A5 2.07700 0.00071 0.00000 0.00273 0.00237 2.07937 A6 2.09951 0.00026 0.00000 -0.00456 -0.00507 2.09443 A7 2.17906 -0.00108 0.00000 -0.00009 -0.00129 2.17776 A8 2.17068 0.00046 0.00000 -0.00676 -0.00789 2.16279 A9 1.93116 0.00066 0.00000 0.00151 0.00067 1.93184 A10 2.20625 -0.00107 0.00000 -0.00381 -0.00389 2.20236 A11 1.90539 -0.00013 0.00000 -0.00121 -0.00108 1.90431 A12 2.17152 0.00120 0.00000 0.00496 0.00488 2.17639 A13 1.84032 -0.00012 0.00000 -0.00010 -0.00025 1.84007 A14 1.88453 0.00022 0.00000 0.00082 0.00086 1.88539 A15 1.89055 -0.00012 0.00000 0.00024 0.00029 1.89084 A16 1.98653 -0.00016 0.00000 -0.00580 -0.00577 1.98076 A17 1.98888 0.00020 0.00000 0.00490 0.00496 1.99384 A18 1.86877 -0.00001 0.00000 0.00001 -0.00001 1.86877 A19 1.83992 -0.00016 0.00000 -0.00152 -0.00172 1.83820 A20 1.99910 -0.00015 0.00000 -0.00335 -0.00328 1.99582 A21 1.97596 0.00021 0.00000 0.00296 0.00299 1.97895 A22 1.88968 0.00024 0.00000 0.00045 0.00051 1.89019 A23 1.88557 -0.00011 0.00000 0.00176 0.00182 1.88739 A24 1.86930 -0.00004 0.00000 -0.00010 -0.00013 1.86917 A25 1.90459 -0.00024 0.00000 -0.00140 -0.00135 1.90324 A26 2.20498 -0.00060 0.00000 -0.00465 -0.00468 2.20030 A27 2.17362 0.00084 0.00000 0.00606 0.00603 2.17965 A28 2.11247 -0.00025 0.00000 -0.00117 -0.00119 2.11128 A29 2.07223 0.00017 0.00000 0.00135 0.00136 2.07358 A30 2.09848 0.00008 0.00000 -0.00019 -0.00019 2.09830 A31 2.07490 0.00019 0.00000 0.00178 0.00171 2.07662 A32 2.10417 -0.00010 0.00000 -0.00088 -0.00086 2.10331 A33 2.10411 -0.00009 0.00000 -0.00090 -0.00088 2.10323 A34 2.11182 -0.00019 0.00000 -0.00157 -0.00159 2.11023 A35 2.09856 0.00006 0.00000 -0.00000 0.00000 2.09857 A36 2.07280 0.00013 0.00000 0.00157 0.00158 2.07438 A37 2.09543 -0.00028 0.00000 -0.00075 -0.00068 2.09475 A38 2.10003 0.00008 0.00000 -0.00016 -0.00020 2.09983 A39 2.08768 0.00020 0.00000 0.00084 0.00079 2.08847 D1 -3.13608 -0.00006 0.00000 0.02939 0.02953 -3.10655 D2 -0.00989 0.00010 0.00000 -0.02727 -0.02733 -0.03722 D3 0.00326 -0.00016 0.00000 0.03081 0.03093 0.03419 D4 3.12945 -0.00000 0.00000 -0.02586 -0.02593 3.10352 D5 0.00626 -0.00007 0.00000 0.01185 0.01186 0.01812 D6 -3.13882 -0.00004 0.00000 0.00737 0.00737 -3.13145 D7 -3.13310 0.00003 0.00000 0.01044 0.01048 -3.12262 D8 0.00500 0.00006 0.00000 0.00597 0.00599 0.01099 D9 0.20944 0.00230 0.00000 0.00000 0.00001 0.20944 D10 -2.85279 0.00166 0.00000 0.09292 0.09279 -2.76000 D11 -2.91656 0.00214 0.00000 0.05733 0.05729 -2.85927 D12 0.30440 0.00149 0.00000 0.15026 0.15008 0.45448 D13 0.00817 -0.00010 0.00000 0.02636 0.02641 0.03458 D14 3.13988 -0.00006 0.00000 0.01867 0.01870 -3.12461 D15 3.13442 0.00005 0.00000 -0.03002 -0.02998 3.10444 D16 -0.01705 0.00008 0.00000 -0.03771 -0.03769 -0.05474 D17 0.05409 -0.00043 0.00000 0.05216 0.05233 0.10642 D18 -3.09601 -0.00035 0.00000 0.04397 0.04421 -3.05180 D19 3.12570 0.00015 0.00000 -0.03011 -0.03022 3.09547 D20 -0.02440 0.00023 0.00000 -0.03830 -0.03834 -0.06274 D21 3.13795 0.00027 0.00000 -0.03718 -0.03705 3.10089 D22 -0.00160 0.00041 0.00000 -0.04116 -0.04105 -0.04266 D23 0.06594 -0.00023 0.00000 0.04429 0.04434 0.11028 D24 -3.07361 -0.00009 0.00000 0.04031 0.04034 -3.03328 D25 -0.02617 -0.00014 0.00000 0.01675 0.01677 -0.00941 D26 2.10337 -0.00028 0.00000 0.01031 0.01029 2.11366 D27 -2.16169 -0.00024 0.00000 0.01088 0.01089 -2.15080 D28 3.10712 -0.00007 0.00000 0.00871 0.00874 3.11586 D29 -1.04652 -0.00022 0.00000 0.00227 0.00227 -1.04425 D30 0.97160 -0.00018 0.00000 0.00284 0.00287 0.97447 D31 0.06236 -0.00001 0.00000 0.00894 0.00891 0.07127 D32 2.13773 0.00010 0.00000 0.00657 0.00654 2.14427 D33 -1.99518 0.00010 0.00000 0.00616 0.00617 -1.98901 D34 -1.99993 -0.00011 0.00000 0.01118 0.01117 -1.98875 D35 0.07544 0.00000 0.00000 0.00881 0.00881 0.08425 D36 2.22572 0.00000 0.00000 0.00840 0.00844 2.23416 D37 2.13332 -0.00013 0.00000 0.01190 0.01187 2.14520 D38 -2.07449 -0.00001 0.00000 0.00953 0.00951 -2.06498 D39 0.07578 -0.00001 0.00000 0.00913 0.00914 0.08492 D40 -0.07948 0.00016 0.00000 -0.03187 -0.03186 -0.11134 D41 3.06012 0.00002 0.00000 -0.02800 -0.02793 3.03218 D42 -2.22639 0.00029 0.00000 -0.02728 -0.02728 -2.25367 D43 0.91321 0.00015 0.00000 -0.02341 -0.02335 0.88985 D44 2.03796 0.00026 0.00000 -0.02832 -0.02835 2.00961 D45 -1.10563 0.00012 0.00000 -0.02444 -0.02442 -1.13006 D46 -0.00073 0.00003 0.00000 0.00481 0.00481 0.00408 D47 3.14053 0.00001 0.00000 -0.00260 -0.00260 3.13792 D48 -3.13878 -0.00000 0.00000 0.00935 0.00936 -3.12942 D49 0.00247 -0.00002 0.00000 0.00194 0.00195 0.00442 D50 -0.00103 -0.00002 0.00000 -0.00575 -0.00576 -0.00679 D51 3.13927 0.00001 0.00000 -0.00915 -0.00914 3.13013 D52 3.14090 -0.00001 0.00000 0.00166 0.00165 -3.14064 D53 -0.00198 0.00003 0.00000 -0.00174 -0.00173 -0.00371 D54 -0.00275 0.00006 0.00000 -0.00998 -0.00997 -0.01272 D55 -3.13453 0.00003 0.00000 -0.00234 -0.00230 -3.13683 D56 3.14011 0.00003 0.00000 -0.00663 -0.00663 3.13348 D57 0.00833 -0.00001 0.00000 0.00101 0.00103 0.00936 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.211921 0.001800 NO RMS Displacement 0.045002 0.001200 NO Predicted change in Energy=-2.040017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027925 -0.169362 0.003594 2 6 0 -0.008325 -0.000403 1.392727 3 7 0 1.240589 0.061378 2.109598 4 6 0 2.511343 0.205034 1.505395 5 8 0 2.725086 0.397815 0.335091 6 6 0 3.583662 0.101426 2.573493 7 6 0 2.833863 -0.104900 3.881100 8 6 0 1.372373 -0.213597 3.492065 9 8 0 0.476404 -0.488687 4.249137 10 1 0 3.112566 -1.009974 4.421112 11 1 0 2.939122 0.729399 4.577233 12 1 0 4.240624 -0.730127 2.312901 13 1 0 4.187847 1.008724 2.542215 14 6 0 -1.239810 -0.184907 -0.676442 15 6 0 -2.440672 -0.013304 -0.000544 16 6 0 -2.417184 0.180720 1.374677 17 6 0 -1.216268 0.196231 2.072664 18 1 0 -1.221729 0.343796 3.138832 19 1 0 -3.341335 0.327345 1.920905 20 1 0 -3.380841 -0.023336 -0.538484 21 1 0 -1.233947 -0.326451 -1.750630 22 1 0 0.891761 -0.286822 -0.542721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399507 0.000000 3 N 2.469336 1.441356 0.000000 4 C 2.973796 2.530539 1.414396 0.000000 5 O 2.830309 2.957821 2.337904 1.205181 0.000000 6 C 4.440863 3.782452 2.388890 1.517048 2.415666 7 C 4.819651 3.779015 2.388387 2.417448 3.583118 8 C 3.759284 2.521705 1.415696 2.327953 3.488573 9 O 4.287301 2.938105 2.337558 3.485735 4.600241 10 H 5.484868 4.464338 3.161518 3.215450 4.339076 11 H 5.525334 4.400129 3.069282 3.145496 4.260462 12 H 4.885475 4.408264 3.109345 2.125325 2.735113 13 H 5.060160 4.466264 3.125852 2.128750 2.717403 14 C 1.389732 2.414965 3.738322 4.357019 4.133178 15 C 2.417792 2.803155 4.243813 5.180538 5.192949 16 C 2.776866 2.415727 3.732781 4.930321 5.250791 17 C 2.413890 1.400038 2.460832 3.770538 4.312083 18 H 3.393850 2.153998 2.683672 4.077156 4.841615 19 H 3.860243 3.390478 4.593513 5.868683 6.270664 20 H 3.399591 3.886382 5.327019 6.240788 6.182462 21 H 2.134588 3.389564 4.601640 4.991129 4.533071 22 H 1.076141 2.153635 2.697724 2.657018 2.144845 6 7 8 9 10 6 C 0.000000 7 C 1.521383 0.000000 8 C 2.415122 1.516284 0.000000 9 O 3.579255 2.416683 1.204821 0.000000 10 H 2.206998 1.090159 2.127350 2.692706 0.000000 11 H 2.196533 1.091667 2.126391 2.767013 1.754957 12 H 1.091324 2.197529 3.143899 4.239889 2.407360 13 H 1.090508 2.205911 3.212970 4.350935 2.960004 14 C 5.823224 6.113297 4.919428 5.224845 6.753441 15 C 6.552207 6.549524 5.174721 5.176399 7.168182 16 C 6.119935 5.825567 4.358849 4.133217 6.424691 17 C 4.826918 4.445748 2.980557 2.841001 5.070399 18 H 4.844598 4.147302 2.676719 2.193048 4.718374 19 H 6.959345 6.493247 4.998019 4.545514 7.049276 20 H 7.629172 7.626396 6.234947 6.165728 8.230151 21 H 6.487716 6.950722 5.855893 6.240899 7.579563 22 H 4.136164 4.834775 4.063969 4.814060 5.485851 11 12 13 14 15 11 H 0.000000 12 H 2.991876 0.000000 13 H 2.403879 1.754700 0.000000 14 C 6.774993 6.266466 6.422147 0.000000 15 C 7.102804 7.106728 7.172686 1.388652 0.000000 16 C 6.264777 6.785007 6.758341 2.393111 1.389039 17 C 4.881025 5.540174 5.484987 2.775501 2.416870 18 H 4.419318 5.627858 5.482846 3.851775 3.386595 19 H 6.830949 7.665377 7.585439 3.380091 2.149232 20 H 8.165728 8.168028 8.236558 2.151546 1.083236 21 H 7.653181 6.829800 7.043228 1.083489 2.148731 22 H 5.606989 4.423345 4.696749 2.138191 3.387310 16 17 18 19 20 16 C 0.000000 17 C 1.389110 0.000000 18 H 2.137277 1.076346 0.000000 19 H 1.083475 2.134509 2.444656 0.000000 20 H 2.151850 3.398776 4.280094 2.484579 0.000000 21 H 3.380061 3.858896 4.935202 4.283538 2.484015 22 H 3.852807 3.393724 4.291661 4.936167 4.280720 21 22 21 H 0.000000 22 H 2.445250 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6169489 0.6194866 0.4562994 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0434080555 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.59D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003403 0.033800 0.000287 Rot= 0.999967 -0.007026 -0.000149 -0.004048 Ang= -0.93 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890050515 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092086 -0.003841823 0.000927273 2 6 -0.000184532 0.008153854 -0.000962636 3 7 0.000802452 -0.008524329 -0.000513400 4 6 -0.000152937 0.004325946 0.000102675 5 8 -0.000211121 -0.000044221 -0.000015274 6 6 -0.000010257 -0.000024807 -0.000168204 7 6 -0.000018198 -0.000224085 0.000095015 8 6 -0.000514671 0.000331137 0.000874048 9 8 -0.000292749 0.000070487 -0.000640066 10 1 0.000104697 0.000026579 -0.000054460 11 1 -0.000105064 0.000002144 0.000009522 12 1 -0.000022658 -0.000014354 0.000024247 13 1 0.000006863 -0.000015931 -0.000021825 14 6 0.000005749 -0.000040414 -0.000182026 15 6 0.000178632 0.000094175 -0.000029844 16 6 -0.000126829 -0.000017367 0.000399394 17 6 0.000423014 -0.000293362 -0.000156474 18 1 0.000139308 0.000113229 0.000376986 19 1 -0.000005995 -0.000029761 -0.000039122 20 1 -0.000012494 -0.000010754 0.000005111 21 1 -0.000025765 -0.000002969 0.000026068 22 1 0.000114639 -0.000033376 -0.000057009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008524329 RMS 0.001641937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003690423 RMS 0.000592469 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 3 out of 61 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= -1.86D-04 DEPred=-2.04D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 6.8662D-01 7.4496D-01 Trust test= 9.09D-01 RLast= 2.48D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00397 0.00619 0.02029 0.02125 Eigenvalues --- 0.02181 0.02205 0.02209 0.02219 0.02233 Eigenvalues --- 0.02278 0.02463 0.02523 0.03545 0.03835 Eigenvalues --- 0.04857 0.05274 0.05667 0.08684 0.08825 Eigenvalues --- 0.08977 0.11049 0.15134 0.15977 0.15996 Eigenvalues --- 0.15999 0.16007 0.20280 0.22015 0.22344 Eigenvalues --- 0.22731 0.24756 0.24767 0.24924 0.27642 Eigenvalues --- 0.28668 0.29278 0.30574 0.34633 0.34677 Eigenvalues --- 0.34706 0.34718 0.35218 0.35605 0.35613 Eigenvalues --- 0.35680 0.35756 0.38049 0.42182 0.42753 Eigenvalues --- 0.42783 0.46755 0.46997 0.47175 0.47363 Eigenvalues --- 0.49703 0.92171 1.02417 1.029451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67315499D-05 EMin= 4.09587639D-04 Quartic linear search produced a step of -0.07679. Iteration 1 RMS(Cart)= 0.00471906 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00001451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001451 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64469 -0.00044 0.00015 -0.00096 -0.00081 2.64387 R2 2.62621 0.00005 -0.00001 0.00011 0.00011 2.62632 R3 2.03361 0.00013 -0.00007 0.00038 0.00031 2.03393 R4 2.72377 -0.00069 0.00035 -0.00098 -0.00063 2.72314 R5 2.64569 -0.00042 0.00013 -0.00068 -0.00055 2.64514 R6 2.67282 -0.00024 0.00021 -0.00066 -0.00047 2.67235 R7 2.67528 -0.00029 0.00015 -0.00019 -0.00005 2.67523 R8 2.27746 -0.00003 0.00002 -0.00012 -0.00010 2.27736 R9 2.86680 0.00007 -0.00008 -0.00007 -0.00014 2.86666 R10 2.87500 0.00048 -0.00009 0.00097 0.00089 2.87589 R11 2.06230 -0.00001 0.00000 -0.00002 -0.00002 2.06228 R12 2.06076 -0.00001 0.00001 -0.00003 -0.00002 2.06074 R13 2.86536 0.00004 -0.00004 0.00030 0.00027 2.86563 R14 2.06010 -0.00002 0.00001 -0.00006 -0.00005 2.06005 R15 2.06295 -0.00000 -0.00001 -0.00001 -0.00002 2.06293 R16 2.27678 -0.00020 0.00002 -0.00018 -0.00016 2.27662 R17 2.62417 0.00016 -0.00001 0.00015 0.00014 2.62431 R18 2.04750 -0.00003 0.00001 -0.00008 -0.00007 2.04742 R19 2.62490 0.00022 -0.00003 0.00026 0.00024 2.62514 R20 2.04702 0.00001 0.00001 0.00004 0.00004 2.04706 R21 2.62504 -0.00015 0.00002 -0.00009 -0.00007 2.62496 R22 2.04747 -0.00002 0.00001 -0.00006 -0.00005 2.04742 R23 2.03400 0.00039 -0.00009 0.00053 0.00044 2.03444 A1 2.09355 -0.00028 0.00009 -0.00054 -0.00046 2.09309 A2 2.10030 0.00013 -0.00002 0.00007 0.00005 2.10035 A3 2.08934 0.00015 -0.00007 0.00048 0.00041 2.08975 A4 2.10712 0.00076 -0.00004 0.00033 0.00033 2.10745 A5 2.07937 0.00057 -0.00018 0.00118 0.00103 2.08039 A6 2.09443 -0.00124 0.00039 -0.00155 -0.00113 2.09330 A7 2.17776 0.00084 0.00010 0.00007 0.00026 2.17802 A8 2.16279 -0.00138 0.00061 -0.00183 -0.00113 2.16166 A9 1.93184 0.00075 -0.00005 0.00176 0.00176 1.93359 A10 2.20236 -0.00002 0.00030 -0.00105 -0.00074 2.20162 A11 1.90431 -0.00043 0.00008 -0.00077 -0.00071 1.90360 A12 2.17639 0.00046 -0.00037 0.00184 0.00147 2.17786 A13 1.84007 0.00009 0.00002 0.00028 0.00030 1.84037 A14 1.88539 -0.00001 -0.00007 -0.00016 -0.00023 1.88516 A15 1.89084 -0.00005 -0.00002 0.00045 0.00043 1.89127 A16 1.98076 0.00013 0.00044 -0.00097 -0.00053 1.98023 A17 1.99384 -0.00017 -0.00038 0.00044 0.00005 1.99390 A18 1.86877 0.00001 0.00000 0.00001 0.00001 1.86877 A19 1.83820 -0.00002 0.00013 0.00012 0.00026 1.83846 A20 1.99582 0.00015 0.00025 -0.00110 -0.00085 1.99497 A21 1.97895 -0.00016 -0.00023 0.00046 0.00023 1.97918 A22 1.89019 0.00008 -0.00004 0.00085 0.00081 1.89100 A23 1.88739 -0.00006 -0.00014 -0.00039 -0.00054 1.88685 A24 1.86917 0.00001 0.00001 0.00012 0.00013 1.86930 A25 1.90324 -0.00032 0.00010 -0.00078 -0.00069 1.90255 A26 2.20030 -0.00061 0.00036 -0.00106 -0.00069 2.19961 A27 2.17965 0.00093 -0.00046 0.00183 0.00138 2.18103 A28 2.11128 -0.00012 0.00009 -0.00045 -0.00036 2.11092 A29 2.07358 0.00008 -0.00010 0.00058 0.00047 2.07406 A30 2.09830 0.00003 0.00001 -0.00013 -0.00011 2.09818 A31 2.07662 0.00017 -0.00013 0.00077 0.00065 2.07727 A32 2.10331 -0.00007 0.00007 -0.00039 -0.00032 2.10299 A33 2.10323 -0.00009 0.00007 -0.00038 -0.00032 2.10292 A34 2.11023 -0.00025 0.00012 -0.00079 -0.00066 2.10957 A35 2.09857 0.00009 -0.00000 -0.00003 -0.00003 2.09854 A36 2.07438 0.00016 -0.00012 0.00082 0.00069 2.07507 A37 2.09475 -0.00007 0.00005 -0.00021 -0.00016 2.09459 A38 2.09983 -0.00010 0.00002 -0.00041 -0.00039 2.09944 A39 2.08847 0.00017 -0.00006 0.00063 0.00057 2.08904 D1 -3.10655 -0.00073 -0.00227 -0.00019 -0.00247 -3.10903 D2 -0.03722 0.00068 0.00210 -0.00085 0.00125 -0.03597 D3 0.03419 -0.00083 -0.00237 -0.00023 -0.00261 0.03158 D4 3.10352 0.00059 0.00199 -0.00088 0.00112 3.10464 D5 0.01812 -0.00028 -0.00091 0.00035 -0.00057 0.01756 D6 -3.13145 -0.00019 -0.00057 0.00035 -0.00022 -3.13166 D7 -3.12262 -0.00018 -0.00080 0.00038 -0.00043 -3.12305 D8 0.01099 -0.00009 -0.00046 0.00038 -0.00008 0.01091 D9 0.20944 0.00369 -0.00000 0.00000 -0.00001 0.20944 D10 -2.76000 0.00203 -0.00713 -0.00015 -0.00727 -2.76727 D11 -2.85927 0.00219 -0.00440 0.00055 -0.00385 -2.86312 D12 0.45448 0.00054 -0.01152 0.00040 -0.01111 0.44336 D13 0.03458 -0.00067 -0.00203 0.00136 -0.00067 0.03390 D14 -3.12461 -0.00057 -0.00144 0.00212 0.00068 -3.12393 D15 3.10444 0.00082 0.00230 0.00079 0.00308 3.10753 D16 -0.05474 0.00092 0.00289 0.00155 0.00444 -0.05030 D17 0.10642 -0.00080 -0.00402 0.00359 -0.00045 0.10597 D18 -3.05180 -0.00063 -0.00339 0.00493 0.00151 -3.05029 D19 3.09547 0.00048 0.00232 0.00343 0.00577 3.10124 D20 -0.06274 0.00065 0.00294 0.00477 0.00772 -0.05502 D21 3.10089 0.00082 0.00285 -0.00553 -0.00269 3.09820 D22 -0.04266 0.00099 0.00315 -0.00397 -0.00083 -0.04349 D23 0.11028 -0.00067 -0.00340 -0.00556 -0.00898 0.10130 D24 -3.03328 -0.00050 -0.00310 -0.00401 -0.00711 -3.04039 D25 -0.00941 -0.00037 -0.00129 -0.00209 -0.00337 -0.01278 D26 2.11366 -0.00018 -0.00079 -0.00316 -0.00395 2.10971 D27 -2.15080 -0.00020 -0.00084 -0.00301 -0.00384 -2.15465 D28 3.11586 -0.00021 -0.00067 -0.00080 -0.00148 3.11439 D29 -1.04425 -0.00002 -0.00017 -0.00188 -0.00206 -1.04631 D30 0.97447 -0.00003 -0.00022 -0.00172 -0.00195 0.97252 D31 0.07127 -0.00003 -0.00068 -0.00116 -0.00184 0.06943 D32 2.14427 0.00014 -0.00050 -0.00065 -0.00115 2.14312 D33 -1.98901 0.00014 -0.00047 -0.00100 -0.00148 -1.99049 D34 -1.98875 -0.00014 -0.00086 -0.00060 -0.00146 -1.99021 D35 0.08425 0.00003 -0.00068 -0.00009 -0.00077 0.08348 D36 2.23416 0.00003 -0.00065 -0.00045 -0.00110 2.23306 D37 2.14520 -0.00013 -0.00091 -0.00017 -0.00108 2.14412 D38 -2.06498 0.00004 -0.00073 0.00034 -0.00039 -2.06537 D39 0.08492 0.00005 -0.00070 -0.00001 -0.00071 0.08420 D40 -0.11134 0.00046 0.00245 0.00413 0.00657 -0.10477 D41 3.03218 0.00030 0.00215 0.00260 0.00474 3.03692 D42 -2.25367 0.00025 0.00209 0.00490 0.00700 -2.24667 D43 0.88985 0.00009 0.00179 0.00337 0.00516 0.89502 D44 2.00961 0.00023 0.00218 0.00453 0.00671 2.01631 D45 -1.13006 0.00006 0.00188 0.00300 0.00487 -1.12518 D46 0.00408 -0.00016 -0.00037 -0.00036 -0.00073 0.00335 D47 3.13792 0.00005 0.00020 0.00034 0.00054 3.13847 D48 -3.12942 -0.00025 -0.00072 -0.00037 -0.00109 -3.13051 D49 0.00442 -0.00004 -0.00015 0.00034 0.00019 0.00461 D50 -0.00679 0.00018 0.00044 0.00087 0.00132 -0.00548 D51 3.13013 0.00025 0.00070 0.00014 0.00084 3.13097 D52 -3.14064 -0.00004 -0.00013 0.00017 0.00004 -3.14060 D53 -0.00371 0.00004 0.00013 -0.00056 -0.00043 -0.00414 D54 -0.01272 0.00025 0.00077 -0.00137 -0.00060 -0.01332 D55 -3.13683 0.00015 0.00018 -0.00211 -0.00194 -3.13877 D56 3.13348 0.00017 0.00051 -0.00064 -0.00013 3.13335 D57 0.00936 0.00008 -0.00008 -0.00138 -0.00147 0.00790 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.030317 0.001800 NO RMS Displacement 0.004720 0.001200 NO Predicted change in Energy=-1.007081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026979 -0.165995 0.002142 2 6 0 -0.007104 0.001605 1.391001 3 7 0 1.241416 0.062186 2.107988 4 6 0 2.512274 0.205833 1.504582 5 8 0 2.725745 0.399180 0.334376 6 6 0 3.583365 0.098473 2.573435 7 6 0 2.832026 -0.105195 3.881124 8 6 0 1.369848 -0.206170 3.492045 9 8 0 0.470942 -0.472644 4.248585 10 1 0 3.107094 -1.011978 4.420080 11 1 0 2.940951 0.727999 4.578000 12 1 0 4.237064 -0.735834 2.313486 13 1 0 4.191350 1.003231 2.542595 14 6 0 -1.239493 -0.183222 -0.676849 15 6 0 -2.439938 -0.015239 0.000852 16 6 0 -2.416090 0.175956 1.376589 17 6 0 -1.214306 0.193698 2.072952 18 1 0 -1.218041 0.340719 3.139440 19 1 0 -3.340278 0.318884 1.923676 20 1 0 -3.380641 -0.027055 -0.536165 21 1 0 -1.234820 -0.323450 -1.751175 22 1 0 0.892817 -0.280983 -0.544841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399076 0.000000 3 N 2.468903 1.441021 0.000000 4 C 2.973784 2.530193 1.414148 0.000000 5 O 2.829716 2.956854 2.337199 1.205129 0.000000 6 C 4.440279 3.781402 2.388029 1.516973 2.416469 7 C 4.819140 3.777933 2.387900 2.418042 3.584007 8 C 3.759277 2.520625 1.415670 2.329139 3.489381 9 O 4.286518 2.935852 2.337055 3.486677 4.600570 10 H 5.482360 4.461042 3.159169 3.215120 4.339328 11 H 5.526872 4.401777 3.071268 3.146794 4.261781 12 H 4.883554 4.405424 3.106924 2.125079 2.736644 13 H 5.061156 4.467264 3.126750 2.128993 2.718291 14 C 1.389790 2.414321 3.737707 4.357266 4.133386 15 C 2.417664 2.802049 4.242450 5.180201 5.193001 16 C 2.777388 2.415330 3.731653 4.930116 5.251143 17 C 2.413997 1.399748 2.459490 3.769694 4.311482 18 H 3.393822 2.153696 2.681493 4.075072 4.839964 19 H 3.860745 3.390348 4.592579 5.868627 6.271280 20 H 3.399430 3.885298 5.325685 6.240620 6.182836 21 H 2.134898 3.389132 4.601477 4.992074 4.534070 22 H 1.076307 2.153415 2.697552 2.657022 2.143658 6 7 8 9 10 6 C 0.000000 7 C 1.521854 0.000000 8 C 2.415845 1.516424 0.000000 9 O 3.580429 2.417594 1.204737 0.000000 10 H 2.206815 1.090133 2.128050 2.696217 0.000000 11 H 2.197107 1.091656 2.126108 2.766044 1.755010 12 H 1.091314 2.197573 3.144913 4.242352 2.406413 13 H 1.090497 2.206362 3.213251 4.350867 2.960005 14 C 5.822684 6.112157 4.918217 5.221997 6.749691 15 C 6.550670 6.546617 5.171010 5.169688 7.161887 16 C 6.118161 5.821894 4.353676 4.123590 6.417131 17 C 4.824644 4.442029 2.975159 2.831510 5.063315 18 H 4.840717 4.141495 2.668443 2.178171 4.709206 19 H 6.957557 6.489128 4.992069 4.533996 7.040727 20 H 7.627761 7.623370 6.231027 6.158496 8.223450 21 H 6.488079 6.950515 5.855715 6.239311 7.576983 22 H 4.136022 4.835348 4.065661 4.815770 5.485236 11 12 13 14 15 11 H 0.000000 12 H 2.991779 0.000000 13 H 2.404605 1.754688 0.000000 14 C 6.776420 6.264197 6.423905 0.000000 15 C 7.103284 7.102808 7.174380 1.388727 0.000000 16 C 6.265115 6.780383 6.760342 2.393741 1.389164 17 C 4.881280 5.535280 5.486076 2.775628 2.416491 18 H 4.417766 5.621329 5.482396 3.852147 3.386808 19 H 6.831299 7.660320 7.587939 3.380552 2.149303 20 H 8.166230 8.164086 8.238647 2.151440 1.083259 21 H 7.655133 6.828839 7.045556 1.083449 2.148698 22 H 5.608600 4.422772 4.696998 2.138628 3.387573 16 17 18 19 20 16 C 0.000000 17 C 1.389072 0.000000 18 H 2.137781 1.076580 0.000000 19 H 1.083446 2.134880 2.445904 0.000000 20 H 2.151791 3.398416 4.280440 2.484375 0.000000 21 H 3.380490 3.858991 4.935536 4.283699 2.483676 22 H 3.853511 3.393837 4.291405 4.936852 4.281004 21 22 21 H 0.000000 22 H 2.446198 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6166076 0.6202366 0.4564709 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1852215323 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.58D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000245 -0.001169 -0.000679 Rot= 1.000000 0.000660 0.000086 0.000132 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890061246 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098261 -0.003819708 0.000504678 2 6 -0.000046086 0.007934311 -0.000633108 3 7 0.000575939 -0.008117717 -0.000373709 4 6 -0.000348029 0.003953364 0.000343061 5 8 0.000026920 0.000029121 -0.000031521 6 6 -0.000003096 0.000024958 -0.000057347 7 6 -0.000016943 0.000004324 0.000020029 8 6 -0.000092890 0.000039115 0.000317937 9 8 0.000015441 -0.000002509 -0.000167980 10 1 0.000031188 -0.000003794 -0.000020996 11 1 -0.000021265 -0.000006644 0.000014637 12 1 0.000000825 -0.000015668 0.000014089 13 1 0.000005425 -0.000010291 0.000002184 14 6 -0.000023671 0.000007075 -0.000038904 15 6 0.000044403 -0.000031986 -0.000036589 16 6 -0.000005359 0.000036633 0.000125044 17 6 -0.000032947 -0.000041758 0.000009193 18 1 0.000009803 0.000037404 0.000037744 19 1 0.000002885 -0.000006878 -0.000015378 20 1 -0.000008772 0.000001962 -0.000004311 21 1 -0.000003316 0.000008435 0.000006535 22 1 -0.000012194 -0.000019749 -0.000015289 ------------------------------------------------------------------- Cartesian Forces: Max 0.008117717 RMS 0.001560048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003657984 RMS 0.000523766 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 3 out of 61 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= -1.07D-05 DEPred=-1.01D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 1.1548D+00 8.3704D-02 Trust test= 1.07D+00 RLast= 2.79D-02 DXMaxT set to 6.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00041 0.00422 0.00628 0.02034 0.02120 Eigenvalues --- 0.02179 0.02204 0.02207 0.02219 0.02232 Eigenvalues --- 0.02273 0.02470 0.02528 0.03528 0.03840 Eigenvalues --- 0.04841 0.05275 0.05667 0.08684 0.08792 Eigenvalues --- 0.08925 0.10932 0.15095 0.15991 0.15996 Eigenvalues --- 0.15998 0.16007 0.20250 0.22006 0.22299 Eigenvalues --- 0.22737 0.24768 0.24828 0.24924 0.27109 Eigenvalues --- 0.28596 0.29261 0.30577 0.34606 0.34675 Eigenvalues --- 0.34706 0.34718 0.35196 0.35605 0.35613 Eigenvalues --- 0.35659 0.35736 0.37429 0.41078 0.42695 Eigenvalues --- 0.42760 0.46609 0.46896 0.47137 0.47593 Eigenvalues --- 0.50932 0.83169 1.02412 1.029441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01064670D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83950 0.16050 Iteration 1 RMS(Cart)= 0.00118804 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64387 -0.00003 0.00013 -0.00027 -0.00014 2.64374 R2 2.62632 0.00003 -0.00002 0.00009 0.00007 2.62639 R3 2.03393 -0.00000 -0.00005 0.00013 0.00008 2.03401 R4 2.72314 0.00001 0.00010 -0.00009 0.00001 2.72314 R5 2.64514 0.00003 0.00009 0.00003 0.00012 2.64526 R6 2.67235 -0.00006 0.00008 -0.00035 -0.00027 2.67208 R7 2.67523 0.00005 0.00001 0.00038 0.00038 2.67561 R8 2.27736 0.00004 0.00002 0.00003 0.00004 2.27741 R9 2.86666 0.00003 0.00002 -0.00002 0.00000 2.86666 R10 2.87589 0.00009 -0.00014 0.00038 0.00023 2.87612 R11 2.06228 0.00001 0.00000 0.00004 0.00005 2.06233 R12 2.06074 -0.00001 0.00000 -0.00004 -0.00004 2.06070 R13 2.86563 -0.00001 -0.00004 0.00004 -0.00000 2.86562 R14 2.06005 0.00000 0.00001 -0.00005 -0.00004 2.06001 R15 2.06293 0.00000 0.00000 0.00005 0.00005 2.06298 R16 2.27662 -0.00012 0.00003 -0.00018 -0.00016 2.27647 R17 2.62431 0.00002 -0.00002 0.00002 -0.00000 2.62431 R18 2.04742 -0.00001 0.00001 -0.00004 -0.00003 2.04739 R19 2.62514 0.00008 -0.00004 0.00020 0.00017 2.62531 R20 2.04706 0.00001 -0.00001 0.00004 0.00004 2.04710 R21 2.62496 -0.00005 0.00001 -0.00012 -0.00011 2.62485 R22 2.04742 -0.00001 0.00001 -0.00005 -0.00004 2.04738 R23 2.03444 0.00004 -0.00007 0.00015 0.00008 2.03452 A1 2.09309 -0.00006 0.00007 -0.00015 -0.00008 2.09301 A2 2.10035 0.00005 -0.00001 0.00009 0.00008 2.10043 A3 2.08975 0.00001 -0.00007 0.00006 -0.00001 2.08974 A4 2.10745 0.00023 -0.00005 0.00036 0.00031 2.10776 A5 2.08039 0.00010 -0.00016 0.00029 0.00013 2.08052 A6 2.09330 -0.00025 0.00018 -0.00067 -0.00049 2.09281 A7 2.17802 0.00030 -0.00004 0.00051 0.00047 2.17849 A8 2.16166 -0.00028 0.00018 -0.00083 -0.00065 2.16101 A9 1.93359 0.00016 -0.00028 0.00042 0.00014 1.93373 A10 2.20162 0.00007 0.00012 -0.00024 -0.00012 2.20150 A11 1.90360 -0.00009 0.00011 -0.00020 -0.00009 1.90351 A12 2.17786 0.00002 -0.00024 0.00044 0.00021 2.17807 A13 1.84037 0.00003 -0.00005 0.00011 0.00007 1.84044 A14 1.88516 -0.00001 0.00004 -0.00004 -0.00000 1.88515 A15 1.89127 -0.00000 -0.00007 0.00027 0.00020 1.89147 A16 1.98023 0.00015 0.00009 -0.00054 -0.00045 1.97978 A17 1.99390 -0.00018 -0.00001 0.00020 0.00019 1.99409 A18 1.86877 0.00001 -0.00000 0.00001 0.00001 1.86878 A19 1.83846 0.00002 -0.00004 -0.00007 -0.00011 1.83835 A20 1.99497 0.00014 0.00014 -0.00042 -0.00028 1.99469 A21 1.97918 -0.00016 -0.00004 0.00016 0.00012 1.97930 A22 1.89100 0.00001 -0.00013 0.00050 0.00037 1.89137 A23 1.88685 -0.00002 0.00009 -0.00023 -0.00015 1.88671 A24 1.86930 0.00001 -0.00002 0.00009 0.00007 1.86936 A25 1.90255 -0.00008 0.00011 -0.00032 -0.00020 1.90234 A26 2.19961 -0.00009 0.00011 -0.00046 -0.00035 2.19926 A27 2.18103 0.00017 -0.00022 0.00077 0.00055 2.18158 A28 2.11092 -0.00001 0.00006 -0.00014 -0.00008 2.11084 A29 2.07406 0.00001 -0.00008 0.00019 0.00011 2.07417 A30 2.09818 0.00000 0.00002 -0.00004 -0.00003 2.09816 A31 2.07727 0.00004 -0.00010 0.00030 0.00019 2.07746 A32 2.10299 -0.00002 0.00005 -0.00015 -0.00010 2.10289 A33 2.10292 -0.00002 0.00005 -0.00015 -0.00010 2.10282 A34 2.10957 -0.00004 0.00011 -0.00031 -0.00020 2.10936 A35 2.09854 0.00001 0.00001 -0.00004 -0.00003 2.09850 A36 2.07507 0.00003 -0.00011 0.00035 0.00024 2.07531 A37 2.09459 -0.00002 0.00003 0.00000 0.00003 2.09462 A38 2.09944 0.00000 0.00006 -0.00006 0.00001 2.09945 A39 2.08904 0.00002 -0.00009 0.00007 -0.00003 2.08902 D1 -3.10903 -0.00072 0.00040 0.00012 0.00052 -3.10851 D2 -0.03597 0.00063 -0.00020 -0.00020 -0.00040 -0.03637 D3 0.03158 -0.00080 0.00042 0.00048 0.00090 0.03248 D4 3.10464 0.00055 -0.00018 0.00016 -0.00002 3.10461 D5 0.01756 -0.00026 0.00009 -0.00012 -0.00003 0.01753 D6 -3.13166 -0.00017 0.00003 0.00000 0.00004 -3.13163 D7 -3.12305 -0.00018 0.00007 -0.00048 -0.00041 -3.12346 D8 0.01091 -0.00010 0.00001 -0.00035 -0.00034 0.01057 D9 0.20944 0.00366 0.00000 0.00000 0.00000 0.20944 D10 -2.76727 0.00212 0.00117 -0.00082 0.00034 -2.76692 D11 -2.86312 0.00228 0.00062 0.00029 0.00091 -2.86221 D12 0.44336 0.00075 0.00178 -0.00054 0.00125 0.44461 D13 0.03390 -0.00063 0.00011 0.00038 0.00049 0.03439 D14 -3.12393 -0.00053 -0.00011 0.00116 0.00105 -3.12288 D15 3.10753 0.00073 -0.00050 0.00010 -0.00039 3.10713 D16 -0.05030 0.00082 -0.00071 0.00088 0.00017 -0.05014 D17 0.10597 -0.00083 0.00007 -0.00006 0.00001 0.10599 D18 -3.05029 -0.00076 -0.00024 0.00025 0.00001 -3.05028 D19 3.10124 0.00049 -0.00093 0.00057 -0.00036 3.10088 D20 -0.05502 0.00057 -0.00124 0.00088 -0.00036 -0.05539 D21 3.09820 0.00080 0.00043 0.00068 0.00112 3.09932 D22 -0.04349 0.00090 0.00013 0.00174 0.00188 -0.04161 D23 0.10130 -0.00057 0.00144 -0.00007 0.00137 0.10267 D24 -3.04039 -0.00047 0.00114 0.00099 0.00213 -3.03826 D25 -0.01278 -0.00033 0.00054 -0.00131 -0.00077 -0.01355 D26 2.10971 -0.00014 0.00063 -0.00190 -0.00127 2.10844 D27 -2.15465 -0.00014 0.00062 -0.00177 -0.00115 -2.15580 D28 3.11439 -0.00026 0.00024 -0.00101 -0.00078 3.11361 D29 -1.04631 -0.00007 0.00033 -0.00160 -0.00127 -1.04758 D30 0.97252 -0.00006 0.00031 -0.00147 -0.00116 0.97137 D31 0.06943 -0.00000 0.00030 0.00122 0.00152 0.07095 D32 2.14312 0.00010 0.00018 0.00155 0.00174 2.14486 D33 -1.99049 0.00009 0.00024 0.00146 0.00170 -1.98879 D34 -1.99021 -0.00010 0.00023 0.00149 0.00173 -1.98848 D35 0.08348 0.00000 0.00012 0.00182 0.00195 0.08543 D36 2.23306 -0.00000 0.00018 0.00173 0.00191 2.23497 D37 2.14412 -0.00009 0.00017 0.00175 0.00192 2.14604 D38 -2.06537 0.00002 0.00006 0.00208 0.00214 -2.06323 D39 0.08420 0.00001 0.00011 0.00199 0.00211 0.08631 D40 -0.10477 0.00035 -0.00105 -0.00072 -0.00178 -0.10655 D41 3.03692 0.00025 -0.00076 -0.00177 -0.00253 3.03439 D42 -2.24667 0.00016 -0.00112 -0.00045 -0.00158 -2.24825 D43 0.89502 0.00006 -0.00083 -0.00150 -0.00233 0.89269 D44 2.01631 0.00016 -0.00108 -0.00069 -0.00177 2.01454 D45 -1.12518 0.00006 -0.00078 -0.00174 -0.00252 -1.12770 D46 0.00335 -0.00012 0.00012 0.00026 0.00038 0.00373 D47 3.13847 0.00004 -0.00009 0.00009 0.00001 3.13847 D48 -3.13051 -0.00021 0.00017 0.00014 0.00031 -3.13020 D49 0.00461 -0.00004 -0.00003 -0.00003 -0.00006 0.00454 D50 -0.00548 0.00013 -0.00021 -0.00009 -0.00030 -0.00578 D51 3.13097 0.00021 -0.00014 -0.00021 -0.00035 3.13062 D52 -3.14060 -0.00004 -0.00001 0.00008 0.00008 -3.14052 D53 -0.00414 0.00004 0.00007 -0.00004 0.00003 -0.00412 D54 -0.01332 0.00026 0.00010 -0.00023 -0.00013 -0.01345 D55 -3.13877 0.00016 0.00031 -0.00100 -0.00069 -3.13946 D56 3.13335 0.00017 0.00002 -0.00010 -0.00008 3.13327 D57 0.00790 0.00008 0.00024 -0.00088 -0.00064 0.00726 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007011 0.001800 NO RMS Displacement 0.001188 0.001200 YES Predicted change in Energy=-5.154914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027094 -0.166344 0.001588 2 6 0 -0.006736 0.000968 1.390403 3 7 0 1.241822 0.061824 2.107308 4 6 0 2.512743 0.205993 1.504497 5 8 0 2.726476 0.399704 0.334374 6 6 0 3.583356 0.098674 2.573833 7 6 0 2.831439 -0.104446 3.881420 8 6 0 1.369631 -0.207358 3.491469 9 8 0 0.470431 -0.476354 4.246635 10 1 0 3.107518 -1.010314 4.421347 11 1 0 2.938867 0.729627 4.577521 12 1 0 4.236665 -0.736214 2.314663 13 1 0 4.191935 1.003002 2.542897 14 6 0 -1.239913 -0.183161 -0.676943 15 6 0 -2.439992 -0.015072 0.001373 16 6 0 -2.415679 0.176281 1.377169 17 6 0 -1.213597 0.193692 2.072905 18 1 0 -1.216742 0.341466 3.139333 19 1 0 -3.339661 0.319593 1.924461 20 1 0 -3.380921 -0.026577 -0.535293 21 1 0 -1.235819 -0.323200 -1.751279 22 1 0 0.892473 -0.281784 -0.545767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399005 0.000000 3 N 2.469061 1.441025 0.000000 4 C 2.974582 2.530381 1.414004 0.000000 5 O 2.830777 2.957133 2.337019 1.205153 0.000000 6 C 4.440949 3.781377 2.387841 1.516974 2.416618 7 C 4.819557 3.777766 2.387886 2.418202 3.584232 8 C 3.759227 2.520370 1.415873 2.329297 3.489528 9 O 4.285331 2.934891 2.336964 3.486540 4.600326 10 H 5.483826 4.461826 3.159918 3.215770 4.340126 11 H 5.526196 4.400595 3.070484 3.146308 4.261250 12 H 4.884128 4.405014 3.106276 2.125095 2.737248 13 H 5.062196 4.467791 3.127095 2.129128 2.718293 14 C 1.389826 2.414238 3.737790 4.358044 4.134577 15 C 2.417636 2.801856 4.242243 5.180525 5.193777 16 C 2.777580 2.415350 3.731423 4.930157 5.251580 17 C 2.414077 1.399809 2.459198 3.769463 4.311508 18 H 3.393903 2.153789 2.681009 4.074322 4.839437 19 H 3.860917 3.390447 4.592370 5.868553 6.271588 20 H 3.399402 3.885124 5.325496 6.241002 6.183715 21 H 2.134985 3.389085 4.601699 4.993179 4.535671 22 H 1.076350 2.153435 2.697948 2.658342 2.145376 6 7 8 9 10 6 C 0.000000 7 C 1.521979 0.000000 8 C 2.415841 1.516422 0.000000 9 O 3.580394 2.417862 1.204655 0.000000 10 H 2.206713 1.090110 2.128301 2.696269 0.000000 11 H 2.197323 1.091684 2.126018 2.767138 1.755058 12 H 1.091339 2.197390 3.143954 4.240821 2.405873 13 H 1.090475 2.206589 3.214057 4.352104 2.959388 14 C 5.823306 6.112345 4.917922 5.220427 6.751066 15 C 6.550665 6.546047 5.170200 5.167745 7.162510 16 C 6.117716 5.820853 4.352703 4.121820 6.417222 17 C 4.823973 4.440938 2.974262 2.830197 5.063284 18 H 4.839388 4.139722 2.667308 2.177498 4.708513 19 H 6.956914 6.487833 4.991054 4.532419 7.040541 20 H 7.627811 7.622784 6.230188 6.156464 8.224103 21 H 6.489146 6.951096 5.855612 6.237765 7.578787 22 H 4.137331 4.836427 4.066018 4.814883 5.487204 11 12 13 14 15 11 H 0.000000 12 H 2.992239 0.000000 13 H 2.405121 1.754698 0.000000 14 C 6.775306 6.264860 6.424899 0.000000 15 C 7.101256 7.102753 7.174837 1.388725 0.000000 16 C 6.262556 6.779766 6.760397 2.393950 1.389252 17 C 4.878861 5.534305 5.485951 2.775675 2.416376 18 H 4.414537 5.619708 5.481528 3.852237 3.386776 19 H 6.828380 7.659485 7.587784 3.380682 2.149343 20 H 8.164094 8.164157 8.239141 2.151395 1.083278 21 H 7.654420 6.830120 7.046934 1.083433 2.148666 22 H 5.608811 4.424046 4.698614 2.138692 3.387598 16 17 18 19 20 16 C 0.000000 17 C 1.389012 0.000000 18 H 2.137747 1.076622 0.000000 19 H 1.083425 2.134956 2.446054 0.000000 20 H 2.151825 3.398310 4.280421 2.484336 0.000000 21 H 3.380641 3.859023 4.935608 4.283737 2.483561 22 H 3.853749 3.393974 4.291526 4.937069 4.281021 21 22 21 H 0.000000 22 H 2.446344 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6166099 0.6202701 0.4565250 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1929798512 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.58D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000198 0.000606 -0.000401 Rot= 1.000000 -0.000202 0.000009 -0.000074 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890061813 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071830 -0.003867707 0.000477907 2 6 -0.000041025 0.008027402 -0.000572281 3 7 0.000502840 -0.008153509 -0.000248274 4 6 -0.000377271 0.003986745 0.000311625 5 8 0.000028011 0.000010298 -0.000026236 6 6 -0.000001182 0.000017237 -0.000017352 7 6 -0.000009987 0.000016129 -0.000005469 8 6 -0.000017287 -0.000043759 0.000108562 9 8 0.000027875 0.000016618 -0.000035099 10 1 -0.000000223 -0.000006632 -0.000000046 11 1 0.000003318 -0.000004256 -0.000002807 12 1 -0.000002007 -0.000003396 0.000005319 13 1 0.000002848 -0.000000921 0.000001389 14 6 -0.000031597 -0.000003652 0.000008522 15 6 0.000008642 -0.000003921 -0.000027934 16 6 0.000021517 0.000007892 0.000021369 17 6 -0.000032726 -0.000005726 0.000007926 18 1 -0.000001598 0.000008530 -0.000005944 19 1 -0.000000671 -0.000002260 -0.000002799 20 1 -0.000000640 -0.000002551 0.000000604 21 1 0.000001899 0.000004799 -0.000001167 22 1 -0.000008906 0.000002640 0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.008153509 RMS 0.001571104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003669697 RMS 0.000522567 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 3 out of 61 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= -5.67D-07 DEPred=-5.15D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.30D-03 DXMaxT set to 6.87D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00042 0.00418 0.00625 0.02034 0.02105 Eigenvalues --- 0.02169 0.02194 0.02207 0.02219 0.02234 Eigenvalues --- 0.02281 0.02465 0.02505 0.03562 0.03805 Eigenvalues --- 0.04834 0.05276 0.05667 0.08683 0.08772 Eigenvalues --- 0.09000 0.10995 0.15150 0.15969 0.15998 Eigenvalues --- 0.16000 0.16007 0.20376 0.22018 0.22320 Eigenvalues --- 0.22728 0.24733 0.24782 0.24938 0.27226 Eigenvalues --- 0.28693 0.29197 0.30545 0.34517 0.34663 Eigenvalues --- 0.34703 0.34717 0.34869 0.35531 0.35605 Eigenvalues --- 0.35613 0.35706 0.36479 0.39241 0.42670 Eigenvalues --- 0.42760 0.46650 0.46874 0.47139 0.47584 Eigenvalues --- 0.52359 0.81130 1.02318 1.029571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.78201636D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79521 0.17886 0.02593 Iteration 1 RMS(Cart)= 0.00032638 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64374 -0.00002 0.00005 -0.00008 -0.00003 2.64370 R2 2.62639 0.00002 -0.00002 0.00006 0.00004 2.62643 R3 2.03401 -0.00001 -0.00002 0.00002 -0.00001 2.03400 R4 2.72314 0.00001 0.00002 -0.00005 -0.00004 2.72310 R5 2.64526 0.00001 -0.00001 0.00007 0.00006 2.64532 R6 2.67208 -0.00005 0.00007 -0.00016 -0.00009 2.67199 R7 2.67561 0.00003 -0.00008 0.00028 0.00021 2.67582 R8 2.27741 0.00003 -0.00001 0.00005 0.00004 2.27745 R9 2.86666 0.00001 0.00000 -0.00004 -0.00004 2.86663 R10 2.87612 0.00004 -0.00007 0.00008 0.00001 2.87613 R11 2.06233 0.00000 -0.00001 0.00000 -0.00001 2.06233 R12 2.06070 0.00000 0.00001 -0.00000 0.00001 2.06071 R13 2.86562 -0.00001 -0.00001 -0.00002 -0.00003 2.86559 R14 2.06001 0.00001 0.00001 0.00001 0.00002 2.06003 R15 2.06298 -0.00001 -0.00001 -0.00001 -0.00002 2.06296 R16 2.27647 -0.00005 0.00004 -0.00010 -0.00006 2.27641 R17 2.62431 -0.00000 -0.00000 -0.00005 -0.00005 2.62426 R18 2.04739 0.00000 0.00001 -0.00001 -0.00000 2.04739 R19 2.62531 0.00003 -0.00004 0.00008 0.00004 2.62535 R20 2.04710 0.00000 -0.00001 0.00001 0.00000 2.04710 R21 2.62485 -0.00002 0.00002 -0.00007 -0.00005 2.62480 R22 2.04738 -0.00000 0.00001 -0.00001 -0.00000 2.04737 R23 2.03452 -0.00000 -0.00003 0.00002 -0.00001 2.03451 A1 2.09301 -0.00003 0.00003 -0.00002 0.00001 2.09302 A2 2.10043 0.00002 -0.00002 0.00002 0.00000 2.10044 A3 2.08974 0.00001 -0.00001 -0.00000 -0.00001 2.08972 A4 2.10776 0.00003 -0.00007 0.00015 0.00007 2.10784 A5 2.08052 0.00007 -0.00005 0.00002 -0.00003 2.08049 A6 2.09281 -0.00002 0.00013 -0.00018 -0.00005 2.09277 A7 2.17849 0.00007 -0.00010 0.00022 0.00011 2.17861 A8 2.16101 -0.00001 0.00016 -0.00028 -0.00012 2.16089 A9 1.93373 0.00013 -0.00007 0.00005 -0.00003 1.93370 A10 2.20150 0.00006 0.00004 -0.00001 0.00004 2.20154 A11 1.90351 -0.00006 0.00004 -0.00000 0.00004 1.90355 A12 2.17807 -0.00000 -0.00008 0.00001 -0.00007 2.17800 A13 1.84044 0.00001 -0.00002 0.00004 0.00002 1.84046 A14 1.88515 -0.00001 0.00001 0.00003 0.00004 1.88519 A15 1.89147 0.00001 -0.00005 0.00006 0.00001 1.89148 A16 1.97978 0.00017 0.00011 -0.00016 -0.00006 1.97973 A17 1.99409 -0.00018 -0.00004 0.00003 -0.00001 1.99408 A18 1.86878 0.00000 -0.00000 0.00000 0.00000 1.86879 A19 1.83835 0.00004 0.00002 0.00000 0.00002 1.83837 A20 1.99469 0.00017 0.00008 -0.00018 -0.00010 1.99459 A21 1.97930 -0.00019 -0.00003 0.00009 0.00006 1.97936 A22 1.89137 -0.00002 -0.00010 0.00004 -0.00005 1.89131 A23 1.88671 -0.00000 0.00004 0.00003 0.00007 1.88678 A24 1.86936 0.00001 -0.00002 0.00002 0.00001 1.86937 A25 1.90234 -0.00007 0.00006 -0.00009 -0.00003 1.90231 A26 2.19926 0.00002 0.00009 -0.00014 -0.00006 2.19921 A27 2.18158 0.00005 -0.00015 0.00024 0.00009 2.18167 A28 2.11084 0.00000 0.00003 -0.00001 0.00001 2.11085 A29 2.07417 -0.00000 -0.00003 0.00002 -0.00002 2.07415 A30 2.09816 0.00000 0.00001 -0.00001 0.00000 2.09816 A31 2.07746 0.00001 -0.00006 0.00004 -0.00002 2.07744 A32 2.10289 -0.00000 0.00003 -0.00001 0.00002 2.10291 A33 2.10282 -0.00001 0.00003 -0.00003 0.00000 2.10282 A34 2.10936 0.00000 0.00006 -0.00005 0.00001 2.10938 A35 2.09850 -0.00000 0.00001 -0.00004 -0.00003 2.09847 A36 2.07531 0.00000 -0.00007 0.00008 0.00002 2.07532 A37 2.09462 -0.00003 -0.00000 0.00001 0.00001 2.09463 A38 2.09945 0.00002 0.00001 0.00001 0.00001 2.09946 A39 2.08902 0.00001 -0.00001 -0.00001 -0.00002 2.08899 D1 -3.10851 -0.00073 -0.00004 0.00001 -0.00003 -3.10854 D2 -0.03637 0.00064 0.00005 -0.00020 -0.00015 -0.03652 D3 0.03248 -0.00082 -0.00012 0.00008 -0.00003 0.03244 D4 3.10461 0.00055 -0.00002 -0.00013 -0.00015 3.10446 D5 0.01753 -0.00026 0.00002 0.00000 0.00003 0.01755 D6 -3.13163 -0.00018 -0.00000 -0.00008 -0.00008 -3.13171 D7 -3.12346 -0.00017 0.00010 -0.00007 0.00003 -3.12343 D8 0.01057 -0.00009 0.00007 -0.00015 -0.00008 0.01049 D9 0.20944 0.00367 -0.00000 0.00000 0.00000 0.20944 D10 -2.76692 0.00214 0.00012 0.00018 0.00029 -2.76663 D11 -2.86221 0.00229 -0.00009 0.00021 0.00012 -2.86209 D12 0.44461 0.00076 0.00003 0.00038 0.00041 0.44502 D13 0.03439 -0.00064 -0.00008 0.00023 0.00015 0.03454 D14 -3.12288 -0.00055 -0.00023 0.00056 0.00033 -3.12255 D15 3.10713 0.00072 0.00000 0.00003 0.00003 3.10717 D16 -0.05014 0.00081 -0.00015 0.00036 0.00021 -0.04992 D17 0.10599 -0.00086 0.00001 -0.00000 0.00001 0.10599 D18 -3.05028 -0.00078 -0.00004 -0.00007 -0.00011 -3.05039 D19 3.10088 0.00049 -0.00008 -0.00019 -0.00026 3.10061 D20 -0.05539 0.00056 -0.00013 -0.00026 -0.00038 -0.05577 D21 3.09932 0.00077 -0.00016 -0.00001 -0.00017 3.09915 D22 -0.04161 0.00085 -0.00036 0.00017 -0.00019 -0.04180 D23 0.10267 -0.00057 -0.00005 0.00012 0.00008 0.10275 D24 -3.03826 -0.00049 -0.00025 0.00030 0.00005 -3.03820 D25 -0.01355 -0.00033 0.00025 0.00028 0.00053 -0.01303 D26 2.10844 -0.00013 0.00036 0.00013 0.00049 2.10893 D27 -2.15580 -0.00013 0.00034 0.00018 0.00052 -2.15528 D28 3.11361 -0.00026 0.00020 0.00021 0.00041 3.11402 D29 -1.04758 -0.00006 0.00031 0.00006 0.00038 -1.04720 D30 0.97137 -0.00006 0.00029 0.00012 0.00040 0.97177 D31 0.07095 0.00000 -0.00026 -0.00019 -0.00046 0.07049 D32 2.14486 0.00009 -0.00033 -0.00024 -0.00057 2.14429 D33 -1.98879 0.00008 -0.00031 -0.00028 -0.00059 -1.98938 D34 -1.98848 -0.00009 -0.00032 -0.00017 -0.00049 -1.98897 D35 0.08543 0.00000 -0.00038 -0.00022 -0.00060 0.08483 D36 2.23497 -0.00001 -0.00036 -0.00026 -0.00062 2.23435 D37 2.14604 -0.00008 -0.00037 -0.00007 -0.00044 2.14561 D38 -2.06323 0.00001 -0.00043 -0.00012 -0.00055 -2.06378 D39 0.08631 -0.00000 -0.00041 -0.00016 -0.00057 0.08574 D40 -0.10655 0.00034 0.00019 0.00006 0.00026 -0.10629 D41 3.03439 0.00026 0.00039 -0.00011 0.00028 3.03467 D42 -2.24825 0.00013 0.00014 0.00025 0.00039 -2.24786 D43 0.89269 0.00006 0.00034 0.00007 0.00042 0.89311 D44 2.01454 0.00014 0.00019 0.00019 0.00037 2.01492 D45 -1.12770 0.00006 0.00039 0.00001 0.00040 -1.12730 D46 0.00373 -0.00013 -0.00006 0.00016 0.00010 0.00383 D47 3.13847 0.00004 -0.00002 0.00006 0.00005 3.13852 D48 -3.13020 -0.00021 -0.00004 0.00024 0.00021 -3.12999 D49 0.00454 -0.00004 0.00001 0.00015 0.00016 0.00470 D50 -0.00578 0.00013 0.00003 -0.00012 -0.00010 -0.00587 D51 3.13062 0.00022 0.00005 -0.00011 -0.00006 3.13056 D52 -3.14052 -0.00004 -0.00002 -0.00003 -0.00005 -3.14057 D53 -0.00412 0.00004 0.00001 -0.00002 -0.00001 -0.00413 D54 -0.01345 0.00026 0.00004 -0.00007 -0.00002 -0.01348 D55 -3.13946 0.00017 0.00019 -0.00039 -0.00020 -3.13966 D56 3.13327 0.00017 0.00002 -0.00008 -0.00006 3.13320 D57 0.00726 0.00008 0.00017 -0.00041 -0.00024 0.00702 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-3.410812D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0763 -DE/DX = 0.0 ! ! R4 R(2,3) 1.441 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.414 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4159 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2052 -DE/DX = 0.0 ! ! R9 R(4,6) 1.517 -DE/DX = 0.0 ! ! R10 R(6,7) 1.522 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0905 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5164 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0901 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0917 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2047 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3887 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3893 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.389 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0834 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0766 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.9208 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.346 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.7332 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7659 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.205 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 119.9095 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8185 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 123.8167 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.7944 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 126.1368 -DE/DX = 0.0001 ! ! A11 A(3,4,6) 109.0632 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 124.7943 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4495 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.0114 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3732 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.4331 -DE/DX = 0.0002 ! ! A17 A(7,6,13) 114.2529 -DE/DX = -0.0002 ! ! A18 A(12,6,13) 107.0735 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3298 -DE/DX = 0.0 ! ! A20 A(6,7,10) 114.2871 -DE/DX = 0.0002 ! ! A21 A(6,7,11) 113.4056 -DE/DX = -0.0002 ! ! A22 A(8,7,10) 108.3673 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.1004 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.1067 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.9963 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 126.0085 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.9952 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.9421 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.841 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2155 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.0296 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.4867 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.4825 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.8576 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2353 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.9064 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.0127 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2893 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.6919 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.1045 -DE/DX = -0.0007 ! ! D2 D(14,1,2,17) -2.0839 -DE/DX = 0.0006 ! ! D3 D(22,1,2,3) 1.8607 -DE/DX = -0.0008 ! ! D4 D(22,1,2,17) 177.8813 -DE/DX = 0.0006 ! ! D5 D(2,1,14,15) 1.0042 -DE/DX = -0.0003 ! ! D6 D(2,1,14,21) -179.4289 -DE/DX = -0.0002 ! ! D7 D(22,1,14,15) -178.9612 -DE/DX = -0.0002 ! ! D8 D(22,1,14,21) 0.6057 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 12.0 -DE/DX = 0.0037 ! ! D10 D(1,2,3,8) -158.533 -DE/DX = 0.0021 ! ! D11 D(17,2,3,4) -163.9927 -DE/DX = 0.0023 ! ! D12 D(17,2,3,8) 25.4743 -DE/DX = 0.0008 ! ! D13 D(1,2,17,16) 1.9704 -DE/DX = -0.0006 ! ! D14 D(1,2,17,18) -178.9279 -DE/DX = -0.0005 ! ! D15 D(3,2,17,16) 178.0257 -DE/DX = 0.0007 ! ! D16 D(3,2,17,18) -2.8725 -DE/DX = 0.0008 ! ! D17 D(2,3,4,5) 6.0725 -DE/DX = -0.0009 ! ! D18 D(2,3,4,6) -174.7681 -DE/DX = -0.0008 ! ! D19 D(8,3,4,5) 177.6672 -DE/DX = 0.0005 ! ! D20 D(8,3,4,6) -3.1734 -DE/DX = 0.0006 ! ! D21 D(2,3,8,7) 177.5779 -DE/DX = 0.0008 ! ! D22 D(2,3,8,9) -2.3841 -DE/DX = 0.0009 ! ! D23 D(4,3,8,7) 5.8828 -DE/DX = -0.0006 ! ! D24 D(4,3,8,9) -174.0792 -DE/DX = -0.0005 ! ! D25 D(3,4,6,7) -0.7766 -DE/DX = -0.0003 ! ! D26 D(3,4,6,12) 120.8047 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -123.5181 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 178.3967 -DE/DX = -0.0003 ! ! D29 D(5,4,6,12) -60.0221 -DE/DX = -0.0001 ! ! D30 D(5,4,6,13) 55.6551 -DE/DX = -0.0001 ! ! D31 D(4,6,7,8) 4.065 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 122.8914 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -113.949 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -113.9317 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 4.8947 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 128.0543 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 122.9592 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -118.2144 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 4.9452 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -6.1047 -DE/DX = 0.0003 ! ! D41 D(6,7,8,9) 173.8578 -DE/DX = 0.0003 ! ! D42 D(10,7,8,3) -128.8151 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 51.1474 -DE/DX = 0.0001 ! ! D44 D(11,7,8,3) 115.4249 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -64.6126 -DE/DX = 0.0001 ! ! D46 D(1,14,15,16) 0.2137 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.8213 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.3473 -DE/DX = -0.0002 ! ! D49 D(21,14,15,20) 0.2603 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.331 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.3716 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) -179.9385 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.236 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.7707 -DE/DX = 0.0003 ! ! D55 D(15,16,17,18) -179.8778 -DE/DX = 0.0002 ! ! D56 D(19,16,17,2) 179.5229 -DE/DX = 0.0002 ! ! D57 D(19,16,17,18) 0.4158 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01567560 RMS(Int)= 0.00734553 Iteration 2 RMS(Cart)= 0.00019894 RMS(Int)= 0.00734495 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00734495 Iteration 1 RMS(Cart)= 0.00918922 RMS(Int)= 0.00430050 Iteration 2 RMS(Cart)= 0.00538536 RMS(Int)= 0.00479409 Iteration 3 RMS(Cart)= 0.00315518 RMS(Int)= 0.00545695 Iteration 4 RMS(Cart)= 0.00184823 RMS(Int)= 0.00593178 Iteration 5 RMS(Cart)= 0.00108254 RMS(Int)= 0.00623239 Iteration 6 RMS(Cart)= 0.00063402 RMS(Int)= 0.00641499 Iteration 7 RMS(Cart)= 0.00037132 RMS(Int)= 0.00652397 Iteration 8 RMS(Cart)= 0.00021746 RMS(Int)= 0.00658846 Iteration 9 RMS(Cart)= 0.00012736 RMS(Int)= 0.00662644 Iteration 10 RMS(Cart)= 0.00007458 RMS(Int)= 0.00664876 Iteration 11 RMS(Cart)= 0.00004368 RMS(Int)= 0.00666185 Iteration 12 RMS(Cart)= 0.00002558 RMS(Int)= 0.00666953 Iteration 13 RMS(Cart)= 0.00001498 RMS(Int)= 0.00667403 Iteration 14 RMS(Cart)= 0.00000877 RMS(Int)= 0.00667666 Iteration 15 RMS(Cart)= 0.00000514 RMS(Int)= 0.00667821 Iteration 16 RMS(Cart)= 0.00000301 RMS(Int)= 0.00667911 Iteration 17 RMS(Cart)= 0.00000176 RMS(Int)= 0.00667964 Iteration 18 RMS(Cart)= 0.00000103 RMS(Int)= 0.00667995 Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.00668013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029974 -0.202258 0.004378 2 6 0 -0.004609 0.013508 1.386293 3 7 0 1.244511 0.050079 2.103865 4 6 0 2.512439 0.242692 1.509152 5 8 0 2.724724 0.479849 0.346693 6 6 0 3.582209 0.120830 2.578124 7 6 0 2.830163 -0.131015 3.877855 8 6 0 1.370513 -0.244276 3.482666 9 8 0 0.472752 -0.540776 4.229196 10 1 0 3.116729 -1.045704 4.397129 11 1 0 2.925170 0.687954 4.593451 12 1 0 4.252010 -0.692594 2.293799 13 1 0 4.173557 1.037116 2.578923 14 6 0 -1.244288 -0.219551 -0.671510 15 6 0 -2.440355 -0.013043 0.003679 16 6 0 -2.411035 0.213207 1.374311 17 6 0 -1.207613 0.231818 2.067652 18 1 0 -1.206858 0.402634 3.130656 19 1 0 -3.332189 0.381070 1.919432 20 1 0 -3.382455 -0.026389 -0.530889 21 1 0 -1.244665 -0.392724 -1.741060 22 1 0 0.886466 -0.352426 -0.539878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398887 0.000000 3 N 2.468974 1.441023 0.000000 4 C 2.987673 2.530445 1.413657 0.000000 5 O 2.858463 2.957618 2.337389 1.205247 0.000000 6 C 4.447068 3.781169 2.386369 1.517220 2.417325 7 C 4.815525 3.776864 2.386237 2.418958 3.585161 8 C 3.749882 2.520356 1.415491 2.331500 3.491787 9 O 4.268069 2.935507 2.337039 3.488952 4.602921 10 H 5.468949 4.464282 3.156739 3.219556 4.345919 11 H 5.530366 4.395947 3.070755 3.143487 4.256577 12 H 4.880293 4.409190 3.103657 2.125214 2.738329 13 H 5.082716 4.463991 3.127177 2.129515 2.718918 14 C 1.389849 2.413643 3.737583 4.368289 4.156796 15 C 2.417796 2.800926 4.241816 5.182859 5.199870 16 C 2.778269 2.414728 3.731203 4.925409 5.244342 17 C 2.415027 1.399689 2.459116 3.761759 4.299593 18 H 3.394784 2.153979 2.681008 4.060546 4.818065 19 H 3.861648 3.390004 4.592358 5.860645 6.258552 20 H 3.399495 3.884201 5.325091 6.243713 6.190643 21 H 2.135019 3.388672 4.601687 5.008339 4.569042 22 H 1.076396 2.153615 2.698071 2.682625 2.204060 6 7 8 9 10 6 C 0.000000 7 C 1.522597 0.000000 8 C 2.417250 1.516437 0.000000 9 O 3.582245 2.418414 1.204654 0.000000 10 H 2.210487 1.090147 2.127862 2.696991 0.000000 11 H 2.194282 1.091702 2.125995 2.767094 1.755222 12 H 1.091390 2.201421 3.149194 4.248717 2.416102 13 H 1.090538 2.203738 3.211818 4.348459 2.959881 14 C 5.828468 6.107840 4.908663 5.202723 6.737365 15 C 6.551104 6.542287 5.165224 5.159427 7.158909 16 C 6.113646 5.818623 4.353683 4.127358 6.424831 17 C 4.818225 4.439833 2.979206 2.844785 5.075279 18 H 4.829065 4.140124 2.680531 2.217635 4.732340 19 H 6.950575 6.486311 4.995014 4.545590 7.054304 20 H 7.628510 7.618700 6.224693 6.147002 8.219717 21 H 6.497522 6.945856 5.843673 6.214129 7.558142 22 H 4.148847 4.831495 4.053007 4.790689 5.461570 11 12 13 14 15 11 H 0.000000 12 H 2.992460 0.000000 13 H 2.395560 1.754807 0.000000 14 C 6.777002 6.263075 6.441861 0.000000 15 C 7.095510 7.105926 7.174856 1.388922 0.000000 16 C 6.250067 6.786907 6.744388 2.394570 1.389490 17 C 4.864938 5.541946 5.465062 2.776344 2.416525 18 H 4.392589 5.630195 5.445718 3.852918 3.387076 19 H 6.811689 7.668962 7.563171 3.381281 2.149605 20 H 8.158142 8.167481 8.239860 2.151475 1.083279 21 H 7.660380 6.825206 7.075580 1.083479 2.148942 22 H 5.620478 4.412746 4.739485 2.138947 3.387976 16 17 18 19 20 16 C 0.000000 17 C 1.388990 0.000000 18 H 2.137913 1.076641 0.000000 19 H 1.083448 2.134963 2.446336 0.000000 20 H 2.151942 3.398386 4.280677 2.484477 0.000000 21 H 3.381289 3.859756 4.936359 4.284358 2.483719 22 H 3.854553 3.394956 4.292429 4.937943 4.281363 21 22 21 H 0.000000 22 H 2.446667 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6151732 0.6185474 0.4577573 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.9417183513 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.68D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.001185 0.031159 -0.001684 Rot= 0.999981 -0.005440 0.000081 -0.002921 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.890889660 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006673 -0.002696790 0.001409489 2 6 -0.000083421 0.004017585 -0.000040209 3 7 -0.000193723 -0.005486396 -0.000548746 4 6 -0.000112672 0.003629350 0.000208170 5 8 -0.001291149 -0.000191091 0.000051062 6 6 -0.000071666 0.000098988 0.000098961 7 6 0.000105366 0.000077671 -0.000019889 8 6 0.000206368 -0.000504237 -0.000050367 9 8 -0.000353577 0.000208922 -0.000633724 10 1 0.000258119 -0.000007672 -0.000206069 11 1 -0.000166650 -0.000161115 0.000204621 12 1 -0.000089094 -0.000120099 0.000328323 13 1 0.000052804 -0.000080864 -0.000294482 14 6 0.000180217 0.000122336 -0.000326481 15 6 0.000250112 -0.000129005 0.000235059 16 6 -0.000174197 0.000156448 0.000054438 17 6 0.000831098 0.000940259 -0.000678869 18 1 0.000108287 0.000063912 0.000342741 19 1 -0.000011074 -0.000032198 -0.000051118 20 1 0.000036548 0.000018071 0.000010131 21 1 -0.000057029 -0.000007170 0.000033700 22 1 0.000582006 0.000083096 -0.000126740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005486396 RMS 0.001066091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002847210 RMS 0.000607348 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00042 0.00418 0.00621 0.02034 0.02104 Eigenvalues --- 0.02168 0.02193 0.02207 0.02219 0.02234 Eigenvalues --- 0.02281 0.02464 0.02502 0.03562 0.03801 Eigenvalues --- 0.04831 0.05277 0.05666 0.08686 0.08775 Eigenvalues --- 0.09007 0.10997 0.15152 0.15969 0.15998 Eigenvalues --- 0.16000 0.16008 0.20388 0.22021 0.22325 Eigenvalues --- 0.22735 0.24796 0.24828 0.24958 0.27223 Eigenvalues --- 0.28694 0.29201 0.30546 0.34515 0.34663 Eigenvalues --- 0.34703 0.34717 0.34867 0.35531 0.35605 Eigenvalues --- 0.35613 0.35706 0.36475 0.39248 0.42673 Eigenvalues --- 0.42763 0.46652 0.46877 0.47140 0.47584 Eigenvalues --- 0.52369 0.81148 1.02319 1.029581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42525532D-04 EMin= 4.16843869D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03172523 RMS(Int)= 0.00037477 Iteration 2 RMS(Cart)= 0.00090432 RMS(Int)= 0.00008292 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00008292 Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000991 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001077 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001132 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001166 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64351 -0.00093 0.00000 -0.00292 -0.00290 2.64061 R2 2.62643 -0.00017 0.00000 0.00023 0.00023 2.62666 R3 2.03409 0.00055 0.00000 0.00133 0.00133 2.03542 R4 2.72314 -0.00193 0.00000 -0.00542 -0.00542 2.71772 R5 2.64503 -0.00089 0.00000 -0.00226 -0.00224 2.64279 R6 2.67142 -0.00131 0.00000 -0.00360 -0.00355 2.66787 R7 2.67489 -0.00085 0.00000 -0.00159 -0.00153 2.67336 R8 2.27759 -0.00031 0.00000 -0.00027 -0.00027 2.27732 R9 2.86713 0.00010 0.00000 0.00065 0.00063 2.86776 R10 2.87729 0.00030 0.00000 0.00186 0.00179 2.87908 R11 2.06243 -0.00005 0.00000 -0.00024 -0.00024 2.06219 R12 2.06082 -0.00004 0.00000 0.00004 0.00004 2.06086 R13 2.86565 0.00026 0.00000 0.00088 0.00087 2.86652 R14 2.06008 -0.00002 0.00000 0.00006 0.00006 2.06014 R15 2.06302 -0.00000 0.00000 -0.00015 -0.00015 2.06287 R16 2.27647 -0.00018 0.00000 -0.00062 -0.00062 2.27585 R17 2.62468 0.00012 0.00000 0.00015 0.00013 2.62481 R18 2.04748 -0.00003 0.00000 -0.00015 -0.00015 2.04733 R19 2.62575 0.00009 0.00000 0.00063 0.00061 2.62636 R20 2.04710 -0.00004 0.00000 -0.00005 -0.00005 2.04705 R21 2.62481 -0.00001 0.00000 -0.00039 -0.00039 2.62442 R22 2.04742 -0.00002 0.00000 -0.00013 -0.00013 2.04729 R23 2.03456 0.00035 0.00000 0.00163 0.00163 2.03619 A1 2.09228 -0.00018 0.00000 -0.00142 -0.00138 2.09089 A2 2.10084 -0.00012 0.00000 -0.00007 -0.00009 2.10076 A3 2.09006 0.00030 0.00000 0.00149 0.00147 2.09153 A4 2.10778 -0.00143 0.00000 0.00006 -0.00020 2.10758 A5 2.08215 0.00088 0.00000 0.00343 0.00324 2.08539 A6 2.09285 0.00056 0.00000 -0.00456 -0.00481 2.08803 A7 2.17906 -0.00156 0.00000 -0.00121 -0.00170 2.17736 A8 2.16149 0.00085 0.00000 -0.00658 -0.00704 2.15446 A9 1.93722 0.00080 0.00000 0.00264 0.00234 1.93956 A10 2.20253 -0.00137 0.00000 -0.00476 -0.00479 2.19774 A11 1.90187 -0.00012 0.00000 -0.00133 -0.00128 1.90059 A12 2.17872 0.00150 0.00000 0.00605 0.00602 2.18474 A13 1.84051 -0.00017 0.00000 0.00022 0.00015 1.84067 A14 1.88497 0.00025 0.00000 0.00117 0.00119 1.88616 A15 1.89164 -0.00010 0.00000 0.00041 0.00043 1.89206 A16 1.98475 -0.00013 0.00000 -0.00532 -0.00531 1.97944 A17 1.98907 0.00018 0.00000 0.00377 0.00380 1.99287 A18 1.86881 -0.00002 0.00000 -0.00010 -0.00011 1.86871 A19 1.83933 -0.00017 0.00000 -0.00085 -0.00090 1.83843 A20 1.99935 -0.00010 0.00000 -0.00563 -0.00561 1.99375 A21 1.97412 0.00016 0.00000 0.00451 0.00451 1.97863 A22 1.89072 0.00025 0.00000 0.00096 0.00097 1.89168 A23 1.88664 -0.00009 0.00000 0.00147 0.00148 1.88812 A24 1.86955 -0.00004 0.00000 -0.00018 -0.00019 1.86936 A25 1.90075 -0.00030 0.00000 -0.00164 -0.00156 1.89919 A26 2.19998 -0.00067 0.00000 -0.00544 -0.00548 2.19450 A27 2.18245 0.00098 0.00000 0.00709 0.00705 2.18950 A28 2.11079 -0.00034 0.00000 -0.00161 -0.00162 2.10917 A29 2.07413 0.00023 0.00000 0.00182 0.00183 2.07595 A30 2.09826 0.00011 0.00000 -0.00022 -0.00022 2.09803 A31 2.07781 0.00023 0.00000 0.00229 0.00226 2.08006 A32 2.10273 -0.00012 0.00000 -0.00113 -0.00112 2.10161 A33 2.10265 -0.00011 0.00000 -0.00118 -0.00116 2.10149 A34 2.10931 -0.00024 0.00000 -0.00207 -0.00208 2.10723 A35 2.09855 0.00007 0.00000 -0.00016 -0.00015 2.09840 A36 2.07532 0.00017 0.00000 0.00222 0.00222 2.07754 A37 2.09390 -0.00035 0.00000 -0.00094 -0.00091 2.09300 A38 2.09991 0.00007 0.00000 -0.00075 -0.00077 2.09914 A39 2.08930 0.00029 0.00000 0.00165 0.00163 2.09093 D1 -3.12944 -0.00024 0.00000 0.02086 0.02095 -3.10849 D2 -0.01831 0.00025 0.00000 -0.01959 -0.01963 -0.03794 D3 0.00915 -0.00036 0.00000 0.02114 0.02122 0.03038 D4 3.12028 0.00012 0.00000 -0.01931 -0.01936 3.10092 D5 0.01023 -0.00015 0.00000 0.00725 0.00725 0.01748 D6 -3.13665 -0.00009 0.00000 0.00455 0.00455 -3.13210 D7 -3.12839 -0.00002 0.00000 0.00697 0.00699 -3.12140 D8 0.00792 0.00004 0.00000 0.00427 0.00428 0.01221 D9 0.31416 0.00285 0.00000 0.00000 0.00001 0.31416 D10 -2.70561 0.00186 0.00000 0.05755 0.05747 -2.64815 D11 -2.79679 0.00235 0.00000 0.04055 0.04051 -2.75628 D12 0.46663 0.00137 0.00000 0.09811 0.09797 0.56460 D13 0.01635 -0.00023 0.00000 0.02034 0.02038 0.03673 D14 -3.13829 -0.00018 0.00000 0.01678 0.01682 -3.12148 D15 3.12774 0.00022 0.00000 -0.01967 -0.01966 3.10808 D16 -0.02690 0.00027 0.00000 -0.02323 -0.02323 -0.05013 D17 0.08140 -0.00074 0.00000 0.03093 0.03104 0.11244 D18 -3.07279 -0.00057 0.00000 0.02800 0.02814 -3.04465 D19 3.11467 0.00017 0.00000 -0.02078 -0.02085 3.09382 D20 -0.03952 0.00034 0.00000 -0.02371 -0.02375 -0.06327 D21 3.12104 0.00038 0.00000 -0.03136 -0.03132 3.08972 D22 -0.01756 0.00049 0.00000 -0.03328 -0.03325 -0.05081 D23 0.08647 -0.00033 0.00000 0.01935 0.01939 0.10586 D24 -3.05213 -0.00022 0.00000 0.01742 0.01746 -3.03467 D25 -0.02265 -0.00022 0.00000 0.01816 0.01817 -0.00448 D26 2.10514 -0.00034 0.00000 0.01264 0.01263 2.11777 D27 -2.15908 -0.00028 0.00000 0.01334 0.01335 -2.14573 D28 3.10656 -0.00008 0.00000 0.01518 0.01520 3.12176 D29 -1.04884 -0.00019 0.00000 0.00966 0.00966 -1.03918 D30 0.97013 -0.00014 0.00000 0.01037 0.01038 0.98051 D31 0.07054 -0.00000 0.00000 -0.00658 -0.00659 0.06395 D32 2.14694 0.00013 0.00000 -0.00916 -0.00916 2.13778 D33 -1.98694 0.00013 0.00000 -0.01024 -0.01025 -1.99718 D34 -1.99143 -0.00012 0.00000 -0.00524 -0.00524 -1.99667 D35 0.08497 0.00001 0.00000 -0.00782 -0.00781 0.07716 D36 2.23427 0.00001 0.00000 -0.00890 -0.00889 2.22538 D37 2.14307 -0.00014 0.00000 -0.00382 -0.00383 2.13924 D38 -2.06371 -0.00001 0.00000 -0.00641 -0.00641 -2.07012 D39 0.08559 -0.00001 0.00000 -0.00749 -0.00749 0.07810 D40 -0.09662 0.00023 0.00000 -0.00693 -0.00693 -0.10355 D41 3.04201 0.00011 0.00000 -0.00506 -0.00503 3.03698 D42 -2.24406 0.00031 0.00000 -0.00029 -0.00029 -2.24435 D43 0.89457 0.00020 0.00000 0.00158 0.00161 0.89618 D44 2.01889 0.00027 0.00000 -0.00135 -0.00136 2.01753 D45 -1.12566 0.00016 0.00000 0.00053 0.00054 -1.12512 D46 0.00005 0.00001 0.00000 0.00445 0.00445 0.00449 D47 3.13973 0.00003 0.00000 -0.00087 -0.00087 3.13886 D48 -3.13619 -0.00005 0.00000 0.00718 0.00718 -3.12901 D49 0.00349 -0.00003 0.00000 0.00186 0.00186 0.00535 D50 -0.00207 0.00001 0.00000 -0.00370 -0.00370 -0.00577 D51 3.13673 0.00006 0.00000 -0.00662 -0.00661 3.13012 D52 3.14144 -0.00001 0.00000 0.00162 0.00161 -3.14013 D53 -0.00295 0.00004 0.00000 -0.00130 -0.00129 -0.00425 D54 -0.00621 0.00010 0.00000 -0.00874 -0.00873 -0.01494 D55 -3.13483 0.00005 0.00000 -0.00519 -0.00517 -3.14000 D56 3.13814 0.00006 0.00000 -0.00586 -0.00585 3.13229 D57 0.00952 0.00001 0.00000 -0.00230 -0.00229 0.00723 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.118579 0.001800 NO RMS Displacement 0.031819 0.001200 NO Predicted change in Energy=-1.234137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026535 -0.231056 0.016545 2 6 0 -0.006018 0.004623 1.393725 3 7 0 1.239238 0.069810 2.110232 4 6 0 2.502050 0.272426 1.512429 5 8 0 2.702207 0.525219 0.351261 6 6 0 3.576130 0.142103 2.576540 7 6 0 2.830650 -0.152241 3.872228 8 6 0 1.370739 -0.269346 3.477349 9 8 0 0.473267 -0.598555 4.209855 10 1 0 3.130385 -1.079952 4.360088 11 1 0 2.920145 0.643923 4.613682 12 1 0 4.255297 -0.657363 2.275798 13 1 0 4.156528 1.065211 2.594867 14 6 0 -1.238969 -0.250850 -0.662888 15 6 0 -2.433995 -0.018494 0.005852 16 6 0 -2.407139 0.241552 1.370855 17 6 0 -1.204860 0.263626 2.065665 18 1 0 -1.201663 0.465384 3.124107 19 1 0 -3.328121 0.435663 1.907351 20 1 0 -3.374693 -0.033082 -0.531092 21 1 0 -1.239468 -0.443689 -1.728986 22 1 0 0.892025 -0.394913 -0.521545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397351 0.000000 3 N 2.465001 1.438157 0.000000 4 C 2.980756 2.525116 1.411777 0.000000 5 O 2.851319 2.948259 2.332736 1.205106 0.000000 6 C 4.435315 3.774882 2.384058 1.517552 2.421237 7 C 4.799585 3.770182 2.384644 2.420117 3.587849 8 C 3.732426 2.512371 1.414683 2.331156 3.489494 9 O 4.238951 2.919611 2.332775 3.485781 4.595627 10 H 5.436280 4.451139 3.155985 3.214481 4.339425 11 H 5.530116 4.397642 3.069579 3.151283 4.269640 12 H 4.860046 4.401714 3.106896 2.126291 2.741247 13 H 5.081935 4.460311 3.120300 2.130135 2.727711 14 C 1.389970 2.411450 3.732898 4.359019 4.142903 15 C 2.416850 2.796748 4.234248 5.169038 5.176438 16 C 2.779351 2.412891 3.724546 4.911327 5.217802 17 C 2.414965 1.398503 2.452176 3.747977 4.274668 18 H 3.394540 2.153158 2.672531 4.043789 4.788785 19 H 3.862659 3.389097 4.586478 5.845811 6.228506 20 H 3.398421 3.879989 5.317475 6.229400 6.165952 21 H 2.136187 3.387286 4.598615 5.001855 4.561032 22 H 1.077098 2.152758 2.694954 2.678540 2.210248 6 7 8 9 10 6 C 0.000000 7 C 1.523544 0.000000 8 C 2.417539 1.516899 0.000000 9 O 3.583860 2.422900 1.204325 0.000000 10 H 2.207521 1.090181 2.129005 2.704550 0.000000 11 H 2.198201 1.091623 2.127433 2.773813 1.755066 12 H 1.091265 2.198489 3.148802 4.248268 2.405883 13 H 1.090562 2.207214 3.212543 4.352323 2.961536 14 C 5.816656 6.094161 4.894127 5.176512 6.708871 15 C 6.538795 6.533242 5.156571 5.144151 7.144816 16 C 6.104349 5.817764 4.355537 4.130671 6.430091 17 C 4.809743 4.440941 2.985066 2.856049 5.085659 18 H 4.819922 4.147372 2.698493 2.261903 4.762599 19 H 6.942814 6.491289 5.004120 4.563078 7.072857 20 H 7.615905 7.609843 6.216313 6.132139 8.205828 21 H 6.486192 6.929964 5.826620 6.182821 7.521786 22 H 4.134119 4.808576 4.029403 4.754259 5.413860 11 12 13 14 15 11 H 0.000000 12 H 2.990264 0.000000 13 H 2.404525 1.754657 0.000000 14 C 6.777982 6.244044 6.438662 0.000000 15 C 7.094908 7.092774 7.163268 1.388989 0.000000 16 C 6.249623 6.783438 6.727432 2.396496 1.389812 17 C 4.863402 5.541272 5.446749 2.776842 2.415201 18 H 4.386344 5.635477 5.417573 3.854311 3.387668 19 H 6.812372 7.670638 7.542478 3.382601 2.149749 20 H 8.157942 8.153840 8.227828 2.150840 1.083251 21 H 7.662553 6.802676 7.077376 1.083398 2.148802 22 H 5.618097 4.382421 4.743518 2.140529 3.388547 16 17 18 19 20 16 C 0.000000 17 C 1.388785 0.000000 18 H 2.139431 1.077504 0.000000 19 H 1.083381 2.136093 2.450143 0.000000 20 H 2.151507 3.396963 4.281472 2.483525 0.000000 21 H 3.382606 3.860164 4.937646 4.284703 2.482486 22 H 3.856261 3.394740 4.291202 4.939536 4.282043 21 22 21 H 0.000000 22 H 2.450215 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6173715 0.6195420 0.4605903 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5888556637 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004072 0.018430 0.000598 Rot= 0.999990 -0.003700 -0.000103 -0.002393 Ang= -0.51 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890995240 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243479 -0.003920347 0.000698945 2 6 -0.000102996 0.008530066 -0.000821156 3 7 0.000796892 -0.008699721 -0.000180643 4 6 -0.000431061 0.004224128 0.000317065 5 8 -0.000031343 -0.000016268 -0.000006901 6 6 0.000020888 -0.000032974 -0.000013142 7 6 -0.000001773 0.000022724 0.000047924 8 6 -0.000039810 0.000096133 -0.000048524 9 8 -0.000103407 0.000073618 -0.000017684 10 1 0.000009150 0.000014604 -0.000017759 11 1 -0.000023054 -0.000011346 0.000035473 12 1 0.000020136 -0.000006120 -0.000007219 13 1 -0.000022250 -0.000019686 -0.000005530 14 6 0.000076942 -0.000011600 -0.000084805 15 6 0.000032514 0.000025148 0.000060478 16 6 -0.000085266 0.000004095 0.000043591 17 6 0.000018268 -0.000212850 -0.000102531 18 1 0.000089432 -0.000011079 0.000117177 19 1 -0.000004066 -0.000005445 -0.000016254 20 1 -0.000010039 0.000005015 -0.000004924 21 1 -0.000013544 -0.000005862 0.000011144 22 1 0.000047865 -0.000042234 -0.000004726 ------------------------------------------------------------------- Cartesian Forces: Max 0.008699721 RMS 0.001669677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003731962 RMS 0.000534210 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 4 out of 61 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= -1.06D-04 DEPred=-1.23D-04 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.1548D+00 4.8263D-01 Trust test= 8.55D-01 RLast= 1.61D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00431 0.00743 0.02029 0.02101 Eigenvalues --- 0.02172 0.02194 0.02208 0.02220 0.02234 Eigenvalues --- 0.02279 0.02467 0.02523 0.03560 0.03801 Eigenvalues --- 0.04834 0.05283 0.05671 0.08677 0.08764 Eigenvalues --- 0.09009 0.10951 0.15140 0.15964 0.15997 Eigenvalues --- 0.16000 0.16007 0.20393 0.22019 0.22308 Eigenvalues --- 0.22729 0.24706 0.24790 0.24936 0.27106 Eigenvalues --- 0.28698 0.29189 0.30530 0.34512 0.34663 Eigenvalues --- 0.34702 0.34716 0.34868 0.35529 0.35605 Eigenvalues --- 0.35613 0.35704 0.36476 0.39131 0.42660 Eigenvalues --- 0.42758 0.46647 0.46842 0.47142 0.47543 Eigenvalues --- 0.50887 0.81289 1.02340 1.029571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91318119D-06 EMin= 4.15515637D-04 Quartic linear search produced a step of -0.12330. Iteration 1 RMS(Cart)= 0.00539328 RMS(Int)= 0.00001886 Iteration 2 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00003 0.00036 -0.00012 0.00023 2.64085 R2 2.62666 -0.00002 -0.00003 -0.00006 -0.00009 2.62657 R3 2.03542 0.00005 -0.00016 0.00018 0.00001 2.03543 R4 2.71772 0.00002 0.00067 -0.00011 0.00056 2.71828 R5 2.64279 -0.00012 0.00028 -0.00032 -0.00004 2.64275 R6 2.66787 -0.00002 0.00044 -0.00018 0.00026 2.66813 R7 2.67336 -0.00019 0.00019 -0.00055 -0.00036 2.67300 R8 2.27732 -0.00000 0.00003 -0.00005 -0.00002 2.27730 R9 2.86776 0.00006 -0.00008 0.00009 0.00002 2.86777 R10 2.87908 0.00014 -0.00022 0.00016 -0.00005 2.87903 R11 2.06219 0.00002 0.00003 -0.00007 -0.00004 2.06215 R12 2.06086 -0.00003 -0.00001 0.00002 0.00001 2.06088 R13 2.86652 0.00002 -0.00011 0.00018 0.00007 2.86659 R14 2.06014 -0.00002 -0.00001 0.00012 0.00011 2.06025 R15 2.06287 0.00001 0.00002 -0.00014 -0.00012 2.06275 R16 2.27585 0.00005 0.00008 0.00006 0.00014 2.27598 R17 2.62481 0.00009 -0.00002 0.00012 0.00010 2.62491 R18 2.04733 -0.00001 0.00002 -0.00003 -0.00001 2.04732 R19 2.62636 0.00003 -0.00008 -0.00003 -0.00011 2.62626 R20 2.04705 0.00001 0.00001 0.00002 0.00002 2.04707 R21 2.62442 0.00002 0.00005 0.00010 0.00015 2.62457 R22 2.04729 -0.00001 0.00002 -0.00001 0.00000 2.04729 R23 2.03619 0.00011 -0.00020 0.00025 0.00005 2.03623 A1 2.09089 -0.00007 0.00017 -0.00004 0.00013 2.09102 A2 2.10076 0.00002 0.00001 -0.00014 -0.00013 2.10063 A3 2.09153 0.00005 -0.00018 0.00018 0.00000 2.09153 A4 2.10758 0.00007 0.00002 -0.00048 -0.00042 2.10716 A5 2.08539 0.00016 -0.00040 0.00026 -0.00012 2.08528 A6 2.08803 -0.00013 0.00059 0.00023 0.00085 2.08888 A7 2.17736 0.00007 0.00021 -0.00038 -0.00012 2.17724 A8 2.15446 -0.00014 0.00087 0.00049 0.00140 2.15585 A9 1.93956 0.00028 -0.00029 0.00056 0.00028 1.93984 A10 2.19774 0.00005 0.00059 -0.00041 0.00018 2.19792 A11 1.90059 -0.00017 0.00016 -0.00012 0.00003 1.90062 A12 2.18474 0.00012 -0.00074 0.00053 -0.00021 2.18453 A13 1.84067 0.00001 -0.00002 0.00011 0.00010 1.84076 A14 1.88616 -0.00000 -0.00015 0.00058 0.00044 1.88660 A15 1.89206 -0.00001 -0.00005 -0.00056 -0.00062 1.89145 A16 1.97944 0.00019 0.00065 0.00023 0.00088 1.98032 A17 1.99287 -0.00019 -0.00047 -0.00027 -0.00074 1.99212 A18 1.86871 -0.00000 0.00001 -0.00007 -0.00006 1.86864 A19 1.83843 0.00002 0.00011 0.00020 0.00030 1.83873 A20 1.99375 0.00018 0.00069 -0.00159 -0.00090 1.99285 A21 1.97863 -0.00017 -0.00056 0.00168 0.00112 1.97975 A22 1.89168 -0.00001 -0.00012 -0.00047 -0.00059 1.89110 A23 1.88812 -0.00001 -0.00018 0.00043 0.00025 1.88836 A24 1.86936 -0.00000 0.00002 -0.00022 -0.00019 1.86917 A25 1.89919 -0.00009 0.00019 0.00022 0.00039 1.89958 A26 2.19450 -0.00005 0.00068 -0.00037 0.00031 2.19481 A27 2.18950 0.00015 -0.00087 0.00015 -0.00071 2.18879 A28 2.10917 -0.00004 0.00020 -0.00023 -0.00002 2.10915 A29 2.07595 0.00003 -0.00023 0.00026 0.00004 2.07599 A30 2.09803 0.00001 0.00003 -0.00003 -0.00001 2.09803 A31 2.08006 0.00007 -0.00028 0.00028 0.00001 2.08007 A32 2.10161 -0.00003 0.00014 -0.00014 -0.00001 2.10160 A33 2.10149 -0.00004 0.00014 -0.00014 0.00000 2.10149 A34 2.10723 -0.00007 0.00026 -0.00024 0.00002 2.10725 A35 2.09840 0.00002 0.00002 -0.00002 -0.00000 2.09840 A36 2.07754 0.00005 -0.00027 0.00026 -0.00001 2.07753 A37 2.09300 -0.00002 0.00011 -0.00002 0.00009 2.09308 A38 2.09914 -0.00008 0.00009 -0.00057 -0.00047 2.09867 A39 2.09093 0.00010 -0.00020 0.00060 0.00040 2.09132 D1 -3.10849 -0.00077 -0.00258 0.00046 -0.00213 -3.11062 D2 -0.03794 0.00070 0.00242 0.00066 0.00309 -0.03486 D3 0.03038 -0.00085 -0.00262 0.00044 -0.00219 0.02819 D4 3.10092 0.00062 0.00239 0.00064 0.00303 3.10395 D5 0.01748 -0.00028 -0.00089 -0.00044 -0.00134 0.01615 D6 -3.13210 -0.00019 -0.00056 -0.00007 -0.00063 -3.13273 D7 -3.12140 -0.00020 -0.00086 -0.00042 -0.00128 -3.12268 D8 0.01221 -0.00010 -0.00053 -0.00004 -0.00057 0.01163 D9 0.31416 0.00373 -0.00000 0.00000 -0.00001 0.31416 D10 -2.64815 0.00208 -0.00709 -0.00510 -0.01218 -2.66033 D11 -2.75628 0.00225 -0.00499 -0.00020 -0.00520 -2.76147 D12 0.56460 0.00060 -0.01208 -0.00531 -0.01737 0.54723 D13 0.03673 -0.00070 -0.00251 -0.00051 -0.00302 0.03371 D14 -3.12148 -0.00061 -0.00207 -0.00021 -0.00228 -3.12376 D15 3.10808 0.00076 0.00242 -0.00034 0.00209 3.11017 D16 -0.05013 0.00085 0.00286 -0.00003 0.00283 -0.04730 D17 0.11244 -0.00092 -0.00383 -0.00279 -0.00663 0.10581 D18 -3.04465 -0.00081 -0.00347 -0.00289 -0.00637 -3.05102 D19 3.09382 0.00052 0.00257 0.00178 0.00435 3.09818 D20 -0.06327 0.00062 0.00293 0.00168 0.00461 -0.05866 D21 3.08972 0.00082 0.00386 -0.00238 0.00148 3.09120 D22 -0.05081 0.00088 0.00410 -0.00285 0.00125 -0.04956 D23 0.10586 -0.00062 -0.00239 -0.00679 -0.00918 0.09667 D24 -3.03467 -0.00055 -0.00215 -0.00726 -0.00941 -3.04409 D25 -0.00448 -0.00038 -0.00224 0.00400 0.00176 -0.00272 D26 2.11777 -0.00015 -0.00156 0.00464 0.00308 2.12085 D27 -2.14573 -0.00016 -0.00165 0.00456 0.00292 -2.14281 D28 3.12176 -0.00028 -0.00187 0.00389 0.00202 3.12378 D29 -1.03918 -0.00004 -0.00119 0.00453 0.00334 -1.03584 D30 0.98051 -0.00005 -0.00128 0.00446 0.00317 0.98369 D31 0.06395 0.00001 0.00081 -0.00769 -0.00687 0.05708 D32 2.13778 0.00011 0.00113 -0.00903 -0.00790 2.12988 D33 -1.99718 0.00011 0.00126 -0.00923 -0.00797 -2.00516 D34 -1.99667 -0.00010 0.00065 -0.00859 -0.00795 -2.00461 D35 0.07716 0.00000 0.00096 -0.00993 -0.00897 0.06819 D36 2.22538 -0.00000 0.00110 -0.01014 -0.00905 2.21634 D37 2.13924 -0.00010 0.00047 -0.00846 -0.00799 2.13125 D38 -2.07012 0.00000 0.00079 -0.00980 -0.00901 -2.07913 D39 0.07810 -0.00000 0.00092 -0.01001 -0.00908 0.06902 D40 -0.10355 0.00036 0.00085 0.00898 0.00984 -0.09371 D41 3.03698 0.00030 0.00062 0.00945 0.01007 3.04705 D42 -2.24435 0.00015 0.00004 0.01101 0.01104 -2.23331 D43 0.89618 0.00008 -0.00020 0.01147 0.01127 0.90745 D44 2.01753 0.00016 0.00017 0.01128 0.01145 2.02898 D45 -1.12512 0.00010 -0.00007 0.01175 0.01168 -1.11344 D46 0.00449 -0.00015 -0.00055 0.00005 -0.00050 0.00400 D47 3.13886 0.00004 0.00011 0.00000 0.00011 3.13896 D48 -3.12901 -0.00025 -0.00089 -0.00033 -0.00122 -3.13022 D49 0.00535 -0.00005 -0.00023 -0.00038 -0.00061 0.00474 D50 -0.00577 0.00016 0.00046 0.00011 0.00057 -0.00520 D51 3.13012 0.00024 0.00082 0.00019 0.00101 3.13112 D52 -3.14013 -0.00004 -0.00020 0.00016 -0.00004 -3.14017 D53 -0.00425 0.00004 0.00016 0.00024 0.00040 -0.00385 D54 -0.01494 0.00027 0.00108 0.00012 0.00120 -0.01374 D55 -3.14000 0.00019 0.00064 -0.00017 0.00047 -3.13953 D56 3.13229 0.00019 0.00072 0.00004 0.00076 3.13305 D57 0.00723 0.00010 0.00028 -0.00025 0.00003 0.00726 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.036205 0.001800 NO RMS Displacement 0.005390 0.001200 NO Predicted change in Energy=-4.376080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026728 -0.228261 0.015109 2 6 0 -0.005982 0.004596 1.392891 3 7 0 1.239834 0.065730 2.109378 4 6 0 2.502969 0.266962 1.511472 5 8 0 2.703837 0.515382 0.349493 6 6 0 3.576584 0.141222 2.576615 7 6 0 2.830927 -0.151372 3.872565 8 6 0 1.370123 -0.262408 3.479098 9 8 0 0.471250 -0.579396 4.215387 10 1 0 3.127294 -1.081439 4.358119 11 1 0 2.924326 0.642563 4.615832 12 1 0 4.258459 -0.656701 2.277992 13 1 0 4.154115 1.066164 2.593410 14 6 0 -1.239154 -0.246793 -0.664274 15 6 0 -2.434339 -0.017493 0.005353 16 6 0 -2.407611 0.237571 1.371241 17 6 0 -1.205222 0.258403 2.066056 18 1 0 -1.201756 0.455826 3.125339 19 1 0 -3.328781 0.428318 1.908619 20 1 0 -3.375093 -0.031166 -0.531538 21 1 0 -1.239680 -0.436851 -1.730866 22 1 0 0.891830 -0.390858 -0.523377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397475 0.000000 3 N 2.465070 1.438453 0.000000 4 C 2.980557 2.525417 1.411913 0.000000 5 O 2.849702 2.948338 2.332957 1.205095 0.000000 6 C 4.436405 3.775532 2.384200 1.517560 2.421106 7 C 4.801257 3.771095 2.384856 2.420190 3.587861 8 C 3.735182 2.513407 1.414490 2.331336 3.489725 9 O 4.244244 2.921520 2.332848 3.486454 4.596532 10 H 5.434842 4.448535 3.152037 3.211131 4.335693 11 H 5.534772 4.402391 3.074502 3.155260 4.273925 12 H 4.864878 4.405244 3.108446 2.126606 2.740391 13 H 5.079628 4.458091 3.119005 2.129694 2.727972 14 C 1.389921 2.411605 3.733121 4.359048 4.141957 15 C 2.416838 2.796903 4.234783 5.169750 5.177184 16 C 2.779333 2.413000 3.725349 4.912670 5.219965 17 C 2.414969 1.398480 2.453018 3.749443 4.277075 18 H 3.394436 2.152872 2.673146 4.045395 4.791922 19 H 3.862646 3.389176 4.587376 5.847484 6.231447 20 H 3.398414 3.880157 5.318024 6.230119 6.166710 21 H 2.136162 3.387439 4.598701 5.001553 4.559163 22 H 1.077105 2.152797 2.694620 2.677519 2.206024 6 7 8 9 10 6 C 0.000000 7 C 1.523515 0.000000 8 C 2.417822 1.516936 0.000000 9 O 3.584404 2.422562 1.204398 0.000000 10 H 2.206924 1.090239 2.128647 2.706841 0.000000 11 H 2.198906 1.091560 2.127600 2.769679 1.754935 12 H 1.091244 2.199061 3.152873 4.254695 2.405590 13 H 1.090569 2.206684 3.209386 4.347662 2.963234 14 C 5.817667 6.095701 4.896540 5.181428 6.707230 15 C 6.539707 6.534238 5.157598 5.146121 7.142150 16 C 6.105145 5.818090 4.354803 4.128491 6.426227 17 C 4.810413 4.440933 2.983343 2.851682 5.081282 18 H 4.820021 4.146030 2.693616 2.249186 4.756428 19 H 6.943537 6.491158 5.002320 4.558169 7.068262 20 H 7.616833 7.610864 6.217375 6.134184 8.203223 21 H 6.487292 6.931794 5.829685 6.189145 7.520751 22 H 4.135331 4.810588 4.032998 4.761125 5.413243 11 12 13 14 15 11 H 0.000000 12 H 2.988895 0.000000 13 H 2.404581 1.754606 0.000000 14 C 6.782701 6.248897 6.436125 0.000000 15 C 7.099822 7.096973 7.161011 1.389045 0.000000 16 C 6.254673 6.786635 6.725809 2.396501 1.389756 17 C 4.868480 5.543839 5.445464 2.776882 2.415231 18 H 4.391012 5.636459 5.416716 3.854379 3.387861 19 H 6.817349 7.673325 7.541188 3.382616 2.149697 20 H 8.162843 8.158179 8.225473 2.150895 1.083263 21 H 7.667115 6.807997 7.074704 1.083393 2.148843 22 H 5.622319 4.387771 4.741284 2.140491 3.388563 16 17 18 19 20 16 C 0.000000 17 C 1.388863 0.000000 18 H 2.139762 1.077528 0.000000 19 H 1.083381 2.136155 2.450592 0.000000 20 H 2.151467 3.397011 4.281741 2.483473 0.000000 21 H 3.382598 3.860205 4.937715 4.284707 2.482530 22 H 3.856269 3.394751 4.291049 4.939556 4.282065 21 22 21 H 0.000000 22 H 2.450200 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6171060 0.6196908 0.4602150 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5591835351 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000140 -0.005815 0.000154 Rot= 0.999999 0.001230 0.000026 0.000620 Ang= 0.16 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890999341 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184409 -0.003800680 0.000620138 2 6 -0.000001692 0.007930359 -0.000712321 3 7 0.000637117 -0.008151343 -0.000252118 4 6 -0.000426997 0.004002594 0.000363531 5 8 -0.000008206 0.000006586 0.000008405 6 6 -0.000002772 -0.000013111 -0.000004560 7 6 -0.000002060 -0.000005062 0.000003209 8 6 -0.000008708 0.000079699 -0.000062271 9 8 -0.000013052 -0.000039758 0.000034515 10 1 0.000003691 0.000004938 -0.000001385 11 1 -0.000008922 -0.000001618 0.000008566 12 1 0.000000330 -0.000004241 0.000007336 13 1 -0.000001906 -0.000003899 -0.000010127 14 6 0.000042488 -0.000015839 -0.000023157 15 6 0.000007844 0.000015496 0.000029103 16 6 -0.000021036 -0.000005638 0.000003661 17 6 -0.000014079 0.000027582 -0.000002499 18 1 0.000005865 -0.000014665 -0.000005219 19 1 0.000003849 -0.000002204 -0.000007875 20 1 -0.000006482 0.000002385 -0.000005739 21 1 -0.000006260 -0.000002213 0.000008372 22 1 0.000005398 -0.000009369 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.008151343 RMS 0.001564428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003650049 RMS 0.000520331 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 4 out of 61 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= -4.10D-06 DEPred=-4.38D-06 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 1.1548D+00 1.4199D-01 Trust test= 9.37D-01 RLast= 4.73D-02 DXMaxT set to 6.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00044 0.00430 0.00736 0.02032 0.02102 Eigenvalues --- 0.02191 0.02195 0.02209 0.02220 0.02235 Eigenvalues --- 0.02282 0.02470 0.02543 0.03566 0.03800 Eigenvalues --- 0.04829 0.05282 0.05667 0.08679 0.08766 Eigenvalues --- 0.09011 0.10928 0.15053 0.15926 0.15993 Eigenvalues --- 0.16001 0.16003 0.20320 0.22016 0.22293 Eigenvalues --- 0.22720 0.24735 0.24789 0.24936 0.27183 Eigenvalues --- 0.28684 0.29169 0.30537 0.34522 0.34649 Eigenvalues --- 0.34702 0.34716 0.34867 0.35537 0.35605 Eigenvalues --- 0.35613 0.35704 0.36586 0.39000 0.42660 Eigenvalues --- 0.42760 0.46650 0.46790 0.47129 0.47580 Eigenvalues --- 0.50713 0.81840 1.02290 1.029531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.89848455D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67835 0.32165 Iteration 1 RMS(Cart)= 0.00226559 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 0.00000 -0.00008 0.00012 0.00004 2.64089 R2 2.62657 -0.00002 0.00003 -0.00008 -0.00005 2.62652 R3 2.03543 0.00001 -0.00000 0.00000 0.00000 2.03543 R4 2.71828 0.00002 -0.00018 0.00026 0.00008 2.71836 R5 2.64275 -0.00001 0.00001 -0.00003 -0.00002 2.64273 R6 2.66813 -0.00002 -0.00008 0.00014 0.00006 2.66819 R7 2.67300 -0.00008 0.00012 -0.00026 -0.00014 2.67285 R8 2.27730 -0.00001 0.00001 -0.00002 -0.00001 2.27729 R9 2.86777 0.00001 -0.00001 0.00001 0.00000 2.86777 R10 2.87903 0.00006 0.00002 0.00003 0.00005 2.87907 R11 2.06215 0.00000 0.00001 0.00007 0.00008 2.06223 R12 2.06088 -0.00000 -0.00000 -0.00008 -0.00009 2.06079 R13 2.86659 0.00001 -0.00002 0.00000 -0.00002 2.86657 R14 2.06025 -0.00000 -0.00003 -0.00005 -0.00009 2.06017 R15 2.06275 0.00000 0.00004 0.00005 0.00008 2.06283 R16 2.27598 0.00004 -0.00004 0.00009 0.00005 2.27603 R17 2.62491 0.00004 -0.00003 0.00009 0.00005 2.62497 R18 2.04732 -0.00001 0.00000 -0.00002 -0.00002 2.04730 R19 2.62626 0.00001 0.00003 -0.00006 -0.00002 2.62624 R20 2.04707 0.00001 -0.00001 0.00003 0.00002 2.04709 R21 2.62457 0.00000 -0.00005 0.00007 0.00002 2.62459 R22 2.04729 -0.00001 -0.00000 -0.00002 -0.00002 2.04728 R23 2.03623 -0.00001 -0.00001 0.00001 -0.00001 2.03622 A1 2.09102 -0.00004 -0.00004 0.00002 -0.00002 2.09100 A2 2.10063 0.00002 0.00004 -0.00004 0.00000 2.10063 A3 2.09153 0.00002 -0.00000 0.00002 0.00002 2.09155 A4 2.10716 -0.00006 0.00014 -0.00030 -0.00016 2.10700 A5 2.08528 0.00009 0.00004 0.00002 0.00006 2.08533 A6 2.08888 0.00005 -0.00027 0.00037 0.00009 2.08898 A7 2.17724 -0.00005 0.00004 -0.00018 -0.00014 2.17710 A8 2.15585 0.00006 -0.00045 0.00058 0.00014 2.15599 A9 1.93984 0.00017 -0.00009 0.00021 0.00012 1.93996 A10 2.19792 0.00004 -0.00006 0.00012 0.00006 2.19798 A11 1.90062 -0.00009 -0.00001 -0.00009 -0.00010 1.90052 A12 2.18453 0.00005 0.00007 -0.00002 0.00005 2.18458 A13 1.84076 0.00001 -0.00003 -0.00002 -0.00005 1.84071 A14 1.88660 -0.00000 -0.00014 -0.00011 -0.00025 1.88635 A15 1.89145 -0.00000 0.00020 0.00007 0.00027 1.89172 A16 1.98032 0.00017 -0.00028 -0.00021 -0.00050 1.97983 A17 1.99212 -0.00017 0.00024 0.00026 0.00050 1.99262 A18 1.86864 0.00000 0.00002 0.00000 0.00002 1.86867 A19 1.83873 0.00004 -0.00010 -0.00000 -0.00010 1.83863 A20 1.99285 0.00016 0.00029 0.00011 0.00039 1.99324 A21 1.97975 -0.00017 -0.00036 0.00000 -0.00036 1.97939 A22 1.89110 -0.00002 0.00019 0.00014 0.00033 1.89143 A23 1.88836 -0.00001 -0.00008 -0.00022 -0.00030 1.88807 A24 1.86917 0.00000 0.00006 -0.00004 0.00003 1.86919 A25 1.89958 -0.00008 -0.00013 -0.00001 -0.00013 1.89945 A26 2.19481 0.00006 -0.00010 0.00023 0.00013 2.19493 A27 2.18879 0.00001 0.00023 -0.00022 0.00001 2.18880 A28 2.10915 -0.00001 0.00001 -0.00005 -0.00005 2.10910 A29 2.07599 0.00001 -0.00001 0.00009 0.00007 2.07606 A30 2.09803 0.00000 0.00000 -0.00003 -0.00003 2.09800 A31 2.08007 0.00003 -0.00000 0.00008 0.00008 2.08015 A32 2.10160 -0.00002 0.00000 -0.00004 -0.00004 2.10156 A33 2.10149 -0.00002 -0.00000 -0.00004 -0.00004 2.10145 A34 2.10725 -0.00001 -0.00001 -0.00004 -0.00004 2.10720 A35 2.09840 0.00000 0.00000 -0.00001 -0.00001 2.09839 A36 2.07753 0.00001 0.00000 0.00005 0.00006 2.07759 A37 2.09308 -0.00004 -0.00003 0.00001 -0.00002 2.09306 A38 2.09867 0.00002 0.00015 -0.00022 -0.00006 2.09861 A39 2.09132 0.00003 -0.00013 0.00021 0.00008 2.09141 D1 -3.11062 -0.00072 0.00069 -0.00056 0.00013 -3.11049 D2 -0.03486 0.00063 -0.00099 0.00103 0.00003 -0.03482 D3 0.02819 -0.00080 0.00070 -0.00039 0.00032 0.02851 D4 3.10395 0.00055 -0.00097 0.00120 0.00023 3.10418 D5 0.01615 -0.00025 0.00043 -0.00020 0.00023 0.01637 D6 -3.13273 -0.00017 0.00020 -0.00005 0.00015 -3.13258 D7 -3.12268 -0.00017 0.00041 -0.00037 0.00004 -3.12264 D8 0.01163 -0.00009 0.00018 -0.00022 -0.00004 0.01159 D9 0.31416 0.00365 0.00000 0.00000 0.00000 0.31416 D10 -2.66033 0.00212 0.00392 -0.00490 -0.00098 -2.66131 D11 -2.76147 0.00229 0.00167 -0.00157 0.00010 -2.76137 D12 0.54723 0.00076 0.00559 -0.00647 -0.00088 0.54634 D13 0.03371 -0.00063 0.00097 -0.00113 -0.00016 0.03355 D14 -3.12376 -0.00055 0.00073 -0.00115 -0.00041 -3.12417 D15 3.11017 0.00070 -0.00067 0.00041 -0.00026 3.10991 D16 -0.04730 0.00079 -0.00091 0.00039 -0.00052 -0.04781 D17 0.10581 -0.00086 0.00213 -0.00121 0.00092 0.10674 D18 -3.05102 -0.00078 0.00205 -0.00081 0.00124 -3.04978 D19 3.09818 0.00049 -0.00140 0.00321 0.00181 3.09998 D20 -0.05866 0.00057 -0.00148 0.00360 0.00212 -0.05654 D21 3.09120 0.00075 -0.00048 0.00225 0.00177 3.09297 D22 -0.04956 0.00085 -0.00040 0.00218 0.00178 -0.04778 D23 0.09667 -0.00057 0.00295 -0.00203 0.00093 0.09760 D24 -3.04409 -0.00047 0.00303 -0.00209 0.00094 -3.04315 D25 -0.00272 -0.00034 -0.00057 -0.00366 -0.00422 -0.00694 D26 2.12085 -0.00014 -0.00099 -0.00398 -0.00497 2.11588 D27 -2.14281 -0.00014 -0.00094 -0.00399 -0.00493 -2.14774 D28 3.12378 -0.00026 -0.00065 -0.00327 -0.00391 3.11986 D29 -1.03584 -0.00006 -0.00107 -0.00358 -0.00466 -1.04050 D30 0.98369 -0.00006 -0.00102 -0.00360 -0.00462 0.97907 D31 0.05708 0.00001 0.00221 0.00237 0.00458 0.06165 D32 2.12988 0.00010 0.00254 0.00260 0.00514 2.13502 D33 -2.00516 0.00009 0.00256 0.00263 0.00520 -1.99996 D34 -2.00461 -0.00009 0.00256 0.00263 0.00519 -1.99943 D35 0.06819 0.00000 0.00289 0.00286 0.00575 0.07394 D36 2.21634 -0.00000 0.00291 0.00290 0.00581 2.22214 D37 2.13125 -0.00009 0.00257 0.00259 0.00516 2.13641 D38 -2.07913 0.00000 0.00290 0.00282 0.00572 -2.07341 D39 0.06902 -0.00001 0.00292 0.00285 0.00578 0.07480 D40 -0.09371 0.00034 -0.00316 -0.00035 -0.00351 -0.09723 D41 3.04705 0.00024 -0.00324 -0.00028 -0.00352 3.04353 D42 -2.23331 0.00014 -0.00355 -0.00055 -0.00410 -2.23741 D43 0.90745 0.00004 -0.00363 -0.00048 -0.00411 0.90334 D44 2.02898 0.00015 -0.00368 -0.00046 -0.00415 2.02483 D45 -1.11344 0.00005 -0.00376 -0.00040 -0.00416 -1.11760 D46 0.00400 -0.00014 0.00016 -0.00053 -0.00037 0.00363 D47 3.13896 0.00004 -0.00004 -0.00011 -0.00015 3.13882 D48 -3.13022 -0.00022 0.00039 -0.00068 -0.00029 -3.13051 D49 0.00474 -0.00004 0.00020 -0.00026 -0.00007 0.00468 D50 -0.00520 0.00014 -0.00018 0.00042 0.00024 -0.00497 D51 3.13112 0.00022 -0.00032 0.00056 0.00023 3.13136 D52 -3.14017 -0.00004 0.00001 0.00001 0.00002 -3.14015 D53 -0.00385 0.00004 -0.00013 0.00014 0.00002 -0.00383 D54 -0.01374 0.00025 -0.00039 0.00041 0.00002 -0.01372 D55 -3.13953 0.00017 -0.00015 0.00043 0.00028 -3.13925 D56 3.13305 0.00017 -0.00025 0.00027 0.00003 3.13308 D57 0.00726 0.00009 -0.00001 0.00029 0.00028 0.00755 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009332 0.001800 NO RMS Displacement 0.002266 0.001200 NO Predicted change in Energy=-2.120751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026566 -0.227451 0.015033 2 6 0 -0.006062 0.004237 1.393040 3 7 0 1.239800 0.065240 2.109536 4 6 0 2.502770 0.267502 1.511553 5 8 0 2.703331 0.517877 0.349947 6 6 0 3.576645 0.139524 2.576167 7 6 0 2.830804 -0.149436 3.872855 8 6 0 1.370255 -0.262876 3.479167 9 8 0 0.471789 -0.581490 4.215291 10 1 0 3.127846 -1.077293 4.362109 11 1 0 2.923069 0.647502 4.613109 12 1 0 4.255304 -0.661399 2.278082 13 1 0 4.157652 1.062258 2.591381 14 6 0 -1.238893 -0.245749 -0.664481 15 6 0 -2.434182 -0.017087 0.005236 16 6 0 -2.407730 0.236651 1.371363 17 6 0 -1.205418 0.257083 2.066343 18 1 0 -1.202054 0.453208 3.125862 19 1 0 -3.329029 0.426655 1.908766 20 1 0 -3.374876 -0.030437 -0.531792 21 1 0 -1.239344 -0.435025 -1.731201 22 1 0 0.892093 -0.389494 -0.523449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397498 0.000000 3 N 2.465014 1.438493 0.000000 4 C 2.980283 2.525389 1.411944 0.000000 5 O 2.849565 2.948335 2.333014 1.205089 0.000000 6 C 4.435900 3.775432 2.384136 1.517561 2.421133 7 C 4.801399 3.771062 2.384674 2.420164 3.587817 8 C 3.735316 2.513468 1.414414 2.331394 3.489797 9 O 4.244510 2.921733 2.332875 3.486527 4.596659 10 H 5.437794 4.450444 3.153439 3.213233 4.338458 11 H 5.532467 4.400278 3.072507 3.152888 4.270789 12 H 4.862521 4.402909 3.106392 2.126453 2.741718 13 H 5.080217 4.460039 3.120910 2.129860 2.726798 14 C 1.389896 2.411588 3.733069 4.358737 4.141656 15 C 2.416808 2.796823 4.234738 5.169475 5.176780 16 C 2.779382 2.412985 3.725421 4.912597 5.219705 17 C 2.415023 1.398471 2.453113 3.749474 4.276955 18 H 3.394454 2.152822 2.673217 4.045515 4.791859 19 H 3.862685 3.389177 4.587497 5.847477 6.231180 20 H 3.398384 3.880089 5.317989 6.229827 6.166256 21 H 2.136177 3.387449 4.598661 5.001240 4.558935 22 H 1.077105 2.152820 2.694493 2.677154 2.206066 6 7 8 9 10 6 C 0.000000 7 C 1.523541 0.000000 8 C 2.417745 1.516926 0.000000 9 O 3.584232 2.422578 1.204423 0.000000 10 H 2.207182 1.090193 2.128846 2.705922 0.000000 11 H 2.198713 1.091604 2.127404 2.770822 1.754950 12 H 1.091288 2.198773 3.150386 4.251370 2.405680 13 H 1.090523 2.207013 3.211500 4.350239 2.962036 14 C 5.817185 6.095828 4.896709 5.181827 6.710177 15 C 6.539439 6.534223 5.157747 5.146629 7.144406 16 C 6.105222 5.817969 4.354943 4.129033 6.427566 17 C 4.810600 4.440702 2.983374 2.852054 5.082153 18 H 4.820428 4.145494 2.693394 2.249268 4.755919 19 H 6.943789 6.490999 5.002487 4.558798 7.069086 20 H 7.616557 7.610883 6.217563 6.134761 8.205581 21 H 6.486700 6.932035 5.829886 6.189523 7.524179 22 H 4.134525 4.810791 4.033064 4.761216 5.416671 11 12 13 14 15 11 H 0.000000 12 H 2.990054 0.000000 13 H 2.404913 1.754618 0.000000 14 C 6.780323 6.246410 6.436942 0.000000 15 C 7.097487 7.094377 7.162780 1.389072 0.000000 16 C 6.252610 6.784147 6.728619 2.396571 1.389744 17 C 4.866504 5.541473 5.448532 2.776933 2.415200 18 H 4.389339 5.634166 5.420615 3.854425 3.387864 19 H 6.815496 7.670877 7.544558 3.382661 2.149671 20 H 8.160498 8.155560 8.227222 2.150905 1.083274 21 H 7.664712 6.805641 7.074895 1.083382 2.148842 22 H 5.620005 4.385624 4.740636 2.140479 3.388554 16 17 18 19 20 16 C 0.000000 17 C 1.388873 0.000000 18 H 2.139817 1.077523 0.000000 19 H 1.083372 2.136190 2.450725 0.000000 20 H 2.151444 3.396987 4.281764 2.483417 0.000000 21 H 3.382629 3.860246 4.937753 4.284697 2.482493 22 H 3.856319 3.394795 4.291044 4.939599 4.282057 21 22 21 H 0.000000 22 H 2.450257 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6170373 0.6197121 0.4602147 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5593716235 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000019 0.001216 0.000096 Rot= 1.000000 -0.000235 -0.000004 -0.000139 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890999551 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188900 -0.003818524 0.000641043 2 6 0.000029020 0.007932377 -0.000717599 3 7 0.000578616 -0.008106101 -0.000315148 4 6 -0.000417749 0.003986268 0.000409495 5 8 -0.000015015 -0.000005309 0.000009853 6 6 -0.000006082 -0.000000778 0.000002753 7 6 0.000003899 -0.000000928 0.000004420 8 6 0.000015145 0.000020718 -0.000038380 9 8 -0.000012352 -0.000006896 0.000007650 10 1 0.000005559 -0.000003559 -0.000000595 11 1 -0.000000969 -0.000002232 0.000000429 12 1 -0.000001563 -0.000000956 0.000005519 13 1 0.000001847 0.000002956 -0.000000873 14 6 0.000016616 0.000004215 -0.000006622 15 6 -0.000002111 -0.000005354 0.000009019 16 6 -0.000002364 0.000000806 -0.000000905 17 6 -0.000004557 0.000008128 -0.000004083 18 1 -0.000000157 -0.000002580 -0.000000071 19 1 0.000001105 -0.000000907 -0.000002285 20 1 -0.000000473 0.000001779 -0.000002756 21 1 -0.000002503 0.000000756 0.000001378 22 1 0.000002989 -0.000003878 -0.000002242 ------------------------------------------------------------------- Cartesian Forces: Max 0.008106101 RMS 0.001561105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003646557 RMS 0.000519675 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.10D-07 DEPred=-2.12D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 2.24D-02 DXMaxT set to 6.87D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00050 0.00431 0.00721 0.01906 0.02113 Eigenvalues --- 0.02193 0.02203 0.02209 0.02220 0.02243 Eigenvalues --- 0.02276 0.02471 0.02545 0.03540 0.03802 Eigenvalues --- 0.04835 0.05282 0.05668 0.08679 0.08769 Eigenvalues --- 0.09016 0.10825 0.14998 0.15900 0.15992 Eigenvalues --- 0.16001 0.16005 0.20359 0.22020 0.22278 Eigenvalues --- 0.22675 0.24736 0.24872 0.25113 0.27257 Eigenvalues --- 0.28678 0.29105 0.30611 0.34308 0.34665 Eigenvalues --- 0.34705 0.34717 0.34779 0.35491 0.35605 Eigenvalues --- 0.35613 0.35664 0.36295 0.38412 0.42639 Eigenvalues --- 0.42762 0.46651 0.46700 0.47100 0.47537 Eigenvalues --- 0.50719 0.80892 1.02171 1.030011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.17943377D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93192 0.07589 -0.00781 Iteration 1 RMS(Cart)= 0.00022725 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64089 -0.00001 -0.00000 0.00002 0.00002 2.64091 R2 2.62652 -0.00001 0.00000 -0.00002 -0.00002 2.62650 R3 2.03543 0.00000 0.00000 0.00001 0.00001 2.03544 R4 2.71836 -0.00000 -0.00000 0.00000 0.00000 2.71836 R5 2.64273 -0.00001 0.00000 0.00000 0.00000 2.64273 R6 2.66819 -0.00003 -0.00000 0.00002 0.00001 2.66820 R7 2.67285 -0.00006 0.00001 -0.00009 -0.00008 2.67277 R8 2.27729 -0.00001 0.00000 -0.00001 -0.00001 2.27727 R9 2.86777 0.00002 0.00000 0.00001 0.00001 2.86778 R10 2.87907 0.00004 -0.00000 -0.00001 -0.00001 2.87906 R11 2.06223 -0.00000 -0.00001 -0.00000 -0.00001 2.06223 R12 2.06079 0.00000 0.00001 0.00001 0.00001 2.06080 R13 2.86657 0.00001 0.00000 0.00002 0.00002 2.86660 R14 2.06017 0.00000 0.00001 0.00001 0.00002 2.06018 R15 2.06283 -0.00000 -0.00001 -0.00000 -0.00001 2.06282 R16 2.27603 0.00002 -0.00000 0.00002 0.00002 2.27605 R17 2.62497 0.00002 -0.00000 0.00002 0.00002 2.62498 R18 2.04730 -0.00000 0.00000 -0.00001 -0.00001 2.04729 R19 2.62624 0.00001 0.00000 -0.00001 -0.00001 2.62623 R20 2.04709 0.00000 -0.00000 0.00001 0.00001 2.04710 R21 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R22 2.04728 -0.00000 0.00000 -0.00001 -0.00001 2.04727 R23 2.03622 -0.00000 0.00000 0.00000 0.00000 2.03623 A1 2.09100 -0.00003 0.00000 0.00000 0.00000 2.09100 A2 2.10063 0.00002 -0.00000 0.00001 0.00001 2.10064 A3 2.09155 0.00002 -0.00000 -0.00001 -0.00001 2.09154 A4 2.10700 -0.00002 0.00001 -0.00005 -0.00004 2.10696 A5 2.08533 0.00008 -0.00000 0.00001 0.00000 2.08534 A6 2.08898 0.00002 0.00000 0.00003 0.00003 2.08900 A7 2.17710 0.00000 0.00001 -0.00003 -0.00002 2.17707 A8 2.15599 0.00004 0.00000 0.00004 0.00004 2.15603 A9 1.93996 0.00014 -0.00001 0.00001 0.00000 1.93997 A10 2.19798 0.00002 -0.00000 -0.00003 -0.00004 2.19794 A11 1.90052 -0.00007 0.00001 -0.00001 -0.00001 1.90051 A12 2.18458 0.00005 -0.00001 0.00005 0.00004 2.18463 A13 1.84071 0.00000 0.00000 0.00000 0.00001 1.84072 A14 1.88635 -0.00000 0.00002 0.00002 0.00004 1.88638 A15 1.89172 0.00001 -0.00002 -0.00000 -0.00002 1.89169 A16 1.97983 0.00017 0.00004 -0.00007 -0.00003 1.97980 A17 1.99262 -0.00017 -0.00004 0.00004 0.00000 1.99263 A18 1.86867 0.00000 -0.00000 0.00000 0.00000 1.86867 A19 1.83863 0.00003 0.00001 -0.00002 -0.00001 1.83862 A20 1.99324 0.00016 -0.00003 -0.00005 -0.00008 1.99316 A21 1.97939 -0.00018 0.00003 0.00004 0.00007 1.97946 A22 1.89143 -0.00001 -0.00003 0.00003 -0.00000 1.89143 A23 1.88807 -0.00000 0.00002 0.00001 0.00003 1.88810 A24 1.86919 0.00001 -0.00000 -0.00000 -0.00000 1.86919 A25 1.89945 -0.00006 0.00001 0.00002 0.00004 1.89949 A26 2.19493 0.00003 -0.00001 -0.00002 -0.00003 2.19491 A27 2.18880 0.00003 -0.00001 -0.00000 -0.00001 2.18879 A28 2.10910 -0.00000 0.00000 -0.00001 -0.00001 2.10909 A29 2.07606 0.00000 -0.00000 0.00003 0.00003 2.07609 A30 2.09800 0.00000 0.00000 -0.00002 -0.00002 2.09798 A31 2.08015 0.00002 -0.00001 0.00002 0.00002 2.08017 A32 2.10156 -0.00001 0.00000 -0.00002 -0.00002 2.10155 A33 2.10145 -0.00001 0.00000 -0.00000 -0.00000 2.10145 A34 2.10720 -0.00000 0.00000 -0.00001 -0.00001 2.10720 A35 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09838 A36 2.07759 0.00000 -0.00000 0.00001 0.00001 2.07760 A37 2.09306 -0.00004 0.00000 -0.00001 -0.00000 2.09306 A38 2.09861 0.00002 0.00000 -0.00001 -0.00001 2.09859 A39 2.09141 0.00002 -0.00000 0.00002 0.00002 2.09142 D1 -3.11049 -0.00072 -0.00003 0.00024 0.00022 -3.11028 D2 -0.03482 0.00063 0.00002 -0.00002 0.00001 -0.03482 D3 0.02851 -0.00081 -0.00004 0.00031 0.00027 0.02878 D4 3.10418 0.00055 0.00001 0.00005 0.00006 3.10424 D5 0.01637 -0.00026 -0.00003 -0.00001 -0.00004 0.01634 D6 -3.13258 -0.00017 -0.00002 0.00003 0.00001 -3.13257 D7 -3.12264 -0.00017 -0.00001 -0.00008 -0.00009 -3.12273 D8 0.01159 -0.00009 -0.00000 -0.00004 -0.00004 0.01155 D9 0.31416 0.00365 -0.00000 0.00000 0.00000 0.31416 D10 -2.66131 0.00213 -0.00003 -0.00011 -0.00014 -2.66145 D11 -2.76137 0.00228 -0.00005 0.00026 0.00021 -2.76116 D12 0.54634 0.00076 -0.00008 0.00015 0.00007 0.54642 D13 0.03355 -0.00063 -0.00001 0.00004 0.00003 0.03358 D14 -3.12417 -0.00055 0.00001 -0.00003 -0.00002 -3.12420 D15 3.10991 0.00071 0.00003 -0.00022 -0.00018 3.10972 D16 -0.04781 0.00080 0.00006 -0.00029 -0.00023 -0.04805 D17 0.10674 -0.00086 -0.00011 -0.00010 -0.00021 0.10653 D18 -3.04978 -0.00078 -0.00013 -0.00006 -0.00020 -3.04998 D19 3.09998 0.00049 -0.00009 0.00001 -0.00008 3.09990 D20 -0.05654 0.00057 -0.00011 0.00004 -0.00007 -0.05661 D21 3.09297 0.00076 -0.00011 0.00004 -0.00007 3.09290 D22 -0.04778 0.00084 -0.00011 0.00013 0.00002 -0.04777 D23 0.09760 -0.00057 -0.00013 -0.00005 -0.00019 0.09741 D24 -3.04315 -0.00048 -0.00014 0.00003 -0.00010 -3.04325 D25 -0.00694 -0.00034 0.00030 -0.00001 0.00029 -0.00665 D26 2.11588 -0.00014 0.00036 -0.00008 0.00029 2.11617 D27 -2.14774 -0.00014 0.00036 -0.00006 0.00030 -2.14744 D28 3.11986 -0.00026 0.00028 0.00002 0.00030 3.12016 D29 -1.04050 -0.00006 0.00034 -0.00005 0.00030 -1.04020 D30 0.97907 -0.00006 0.00034 -0.00003 0.00031 0.97937 D31 0.06165 0.00000 -0.00037 -0.00002 -0.00039 0.06127 D32 2.13502 0.00009 -0.00041 -0.00003 -0.00044 2.13457 D33 -1.99996 0.00008 -0.00042 -0.00004 -0.00046 -2.00042 D34 -1.99943 -0.00009 -0.00042 -0.00001 -0.00042 -1.99985 D35 0.07394 0.00000 -0.00046 -0.00002 -0.00048 0.07346 D36 2.22214 -0.00000 -0.00047 -0.00003 -0.00049 2.22165 D37 2.13641 -0.00009 -0.00041 0.00000 -0.00041 2.13600 D38 -2.07341 0.00000 -0.00046 -0.00001 -0.00046 -2.07388 D39 0.07480 -0.00000 -0.00046 -0.00002 -0.00048 0.07432 D40 -0.09723 0.00034 0.00032 0.00004 0.00036 -0.09687 D41 3.04353 0.00025 0.00032 -0.00004 0.00028 3.04380 D42 -2.23741 0.00014 0.00037 0.00010 0.00046 -2.23695 D43 0.90334 0.00005 0.00037 0.00001 0.00038 0.90372 D44 2.02483 0.00014 0.00037 0.00008 0.00045 2.02529 D45 -1.11760 0.00005 0.00037 -0.00000 0.00037 -1.11723 D46 0.00363 -0.00013 0.00002 0.00001 0.00003 0.00366 D47 3.13882 0.00004 0.00001 -0.00005 -0.00003 3.13878 D48 -3.13051 -0.00021 0.00001 -0.00003 -0.00002 -3.13053 D49 0.00468 -0.00004 -0.00000 -0.00008 -0.00008 0.00459 D50 -0.00497 0.00013 -0.00001 0.00002 0.00001 -0.00496 D51 3.13136 0.00021 -0.00001 -0.00002 -0.00002 3.13133 D52 -3.14015 -0.00004 -0.00000 0.00007 0.00007 -3.14008 D53 -0.00383 0.00004 0.00000 0.00004 0.00004 -0.00379 D54 -0.01372 0.00025 0.00001 -0.00004 -0.00004 -0.01376 D55 -3.13925 0.00017 -0.00002 0.00003 0.00002 -3.13924 D56 3.13308 0.00017 0.00000 -0.00001 -0.00001 3.13307 D57 0.00755 0.00009 -0.00002 0.00007 0.00005 0.00759 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.873531D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3899 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0771 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4385 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3985 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4119 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4144 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.2051 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5176 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5235 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0905 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5169 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0916 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3891 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3897 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3889 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0834 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0775 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.8055 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3572 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.8371 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7224 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.4809 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 119.6895 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.7386 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5292 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.1517 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.935 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.8916 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 125.1674 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.465 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.0797 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3875 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.4358 -DE/DX = 0.0002 ! ! A17 A(7,6,13) 114.1688 -DE/DX = -0.0002 ! ! A18 A(12,6,13) 107.0667 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.346 -DE/DX = 0.0 ! ! A20 A(6,7,10) 114.2043 -DE/DX = 0.0002 ! ! A21 A(6,7,11) 113.4106 -DE/DX = -0.0002 ! ! A22 A(8,7,10) 108.3708 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.1782 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.097 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.8305 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 125.7605 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.409 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.8426 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.9496 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2065 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.184 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.4106 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.4044 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.7338 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2286 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.0369 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.9235 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2413 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.8288 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.2181 -DE/DX = -0.0007 ! ! D2 D(14,1,2,17) -1.9951 -DE/DX = 0.0006 ! ! D3 D(22,1,2,3) 1.6333 -DE/DX = -0.0008 ! ! D4 D(22,1,2,17) 177.8563 -DE/DX = 0.0006 ! ! D5 D(2,1,14,15) 0.9382 -DE/DX = -0.0003 ! ! D6 D(2,1,14,21) -179.4835 -DE/DX = -0.0002 ! ! D7 D(22,1,14,15) -178.914 -DE/DX = -0.0002 ! ! D8 D(22,1,14,21) 0.6643 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 18.0 -DE/DX = 0.0036 ! ! D10 D(1,2,3,8) -152.4817 -DE/DX = 0.0021 ! ! D11 D(17,2,3,4) -158.2151 -DE/DX = 0.0023 ! ! D12 D(17,2,3,8) 31.3031 -DE/DX = 0.0008 ! ! D13 D(1,2,17,16) 1.922 -DE/DX = -0.0006 ! ! D14 D(1,2,17,18) -179.0019 -DE/DX = -0.0005 ! ! D15 D(3,2,17,16) 178.1845 -DE/DX = 0.0007 ! ! D16 D(3,2,17,18) -2.7395 -DE/DX = 0.0008 ! ! D17 D(2,3,4,5) 6.1156 -DE/DX = -0.0009 ! ! D18 D(2,3,4,6) -174.7398 -DE/DX = -0.0008 ! ! D19 D(8,3,4,5) 177.6159 -DE/DX = 0.0005 ! ! D20 D(8,3,4,6) -3.2395 -DE/DX = 0.0006 ! ! D21 D(2,3,8,7) 177.2139 -DE/DX = 0.0008 ! ! D22 D(2,3,8,9) -2.7377 -DE/DX = 0.0008 ! ! D23 D(4,3,8,7) 5.592 -DE/DX = -0.0006 ! ! D24 D(4,3,8,9) -174.3597 -DE/DX = -0.0005 ! ! D25 D(3,4,6,7) -0.3979 -DE/DX = -0.0003 ! ! D26 D(3,4,6,12) 121.231 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -123.0564 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 178.7549 -DE/DX = -0.0003 ! ! D29 D(5,4,6,12) -59.6162 -DE/DX = -0.0001 ! ! D30 D(5,4,6,13) 56.0963 -DE/DX = -0.0001 ! ! D31 D(4,6,7,8) 3.5325 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 122.3275 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -114.5892 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -114.5588 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 4.2362 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 127.3195 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 122.4072 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -118.7978 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 4.2855 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -5.5707 -DE/DX = 0.0003 ! ! D41 D(6,7,8,9) 174.3812 -DE/DX = 0.0003 ! ! D42 D(10,7,8,3) -128.1943 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 51.7576 -DE/DX = 0.0001 ! ! D44 D(11,7,8,3) 116.0144 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -64.0337 -DE/DX = 0.0001 ! ! D46 D(1,14,15,16) 0.2081 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.841 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.365 -DE/DX = -0.0002 ! ! D49 D(21,14,15,20) 0.2679 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.2845 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.4134 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) -179.9174 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.2195 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.7862 -DE/DX = 0.0003 ! ! D55 D(15,16,17,18) -179.866 -DE/DX = 0.0002 ! ! D56 D(19,16,17,2) 179.5123 -DE/DX = 0.0002 ! ! D57 D(19,16,17,18) 0.4324 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01570989 RMS(Int)= 0.00735074 Iteration 2 RMS(Cart)= 0.00019699 RMS(Int)= 0.00735017 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00735017 Iteration 1 RMS(Cart)= 0.00922569 RMS(Int)= 0.00430959 Iteration 2 RMS(Cart)= 0.00541550 RMS(Int)= 0.00480394 Iteration 3 RMS(Cart)= 0.00317768 RMS(Int)= 0.00546895 Iteration 4 RMS(Cart)= 0.00186417 RMS(Int)= 0.00594611 Iteration 5 RMS(Cart)= 0.00109346 RMS(Int)= 0.00624866 Iteration 6 RMS(Cart)= 0.00064133 RMS(Int)= 0.00643271 Iteration 7 RMS(Cart)= 0.00037614 RMS(Int)= 0.00654272 Iteration 8 RMS(Cart)= 0.00022060 RMS(Int)= 0.00660791 Iteration 9 RMS(Cart)= 0.00012937 RMS(Int)= 0.00664636 Iteration 10 RMS(Cart)= 0.00007587 RMS(Int)= 0.00666899 Iteration 11 RMS(Cart)= 0.00004450 RMS(Int)= 0.00668228 Iteration 12 RMS(Cart)= 0.00002609 RMS(Int)= 0.00669009 Iteration 13 RMS(Cart)= 0.00001530 RMS(Int)= 0.00669467 Iteration 14 RMS(Cart)= 0.00000897 RMS(Int)= 0.00669736 Iteration 15 RMS(Cart)= 0.00000526 RMS(Int)= 0.00669893 Iteration 16 RMS(Cart)= 0.00000309 RMS(Int)= 0.00669986 Iteration 17 RMS(Cart)= 0.00000181 RMS(Int)= 0.00670040 Iteration 18 RMS(Cart)= 0.00000106 RMS(Int)= 0.00670072 Iteration 19 RMS(Cart)= 0.00000062 RMS(Int)= 0.00670090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030717 -0.263283 0.018407 2 6 0 -0.002988 0.016301 1.387295 3 7 0 1.243387 0.053353 2.104580 4 6 0 2.502575 0.303987 1.517787 5 8 0 2.701372 0.597167 0.365866 6 6 0 3.575107 0.161771 2.582319 7 6 0 2.829511 -0.175388 3.868197 8 6 0 1.371583 -0.299280 3.467760 9 8 0 0.474654 -0.645013 4.193519 10 1 0 3.137191 -1.110476 4.336742 11 1 0 2.909014 0.605354 4.626997 12 1 0 4.269975 -0.615968 2.260921 13 1 0 4.138352 1.094432 2.630118 14 6 0 -1.244986 -0.281850 -0.657603 15 6 0 -2.434861 -0.015079 0.008102 16 6 0 -2.401601 0.273011 1.367455 17 6 0 -1.197397 0.294435 2.059127 18 1 0 -1.188828 0.512988 3.114244 19 1 0 -3.319097 0.487293 1.902269 20 1 0 -3.377136 -0.030019 -0.526112 21 1 0 -1.251512 -0.503902 -1.718011 22 1 0 0.883603 -0.459834 -0.516062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397423 0.000000 3 N 2.464896 1.438513 0.000000 4 C 2.997916 2.525398 1.411629 0.000000 5 O 2.885379 2.948608 2.333363 1.205154 0.000000 6 C 4.444803 3.775183 2.382626 1.517820 2.421909 7 C 4.796823 3.770234 2.382952 2.420974 3.588813 8 C 3.723678 2.513438 1.413876 2.333552 3.491948 9 O 4.222875 2.922391 2.332881 3.488926 4.599154 10 H 5.422305 4.453042 3.150165 3.217134 4.344403 11 H 5.534948 4.395726 3.072721 3.150111 4.266195 12 H 4.863045 4.406949 3.103655 2.126563 2.742889 13 H 5.103485 4.456195 3.121035 2.130223 2.727457 14 C 1.389886 2.411029 3.732829 4.372612 4.170600 15 C 2.416944 2.795920 4.234313 5.172932 5.184953 16 C 2.780042 2.412393 3.725257 4.906577 5.210431 17 C 2.415932 1.398330 2.453082 3.739375 4.261359 18 H 3.395294 2.152966 2.673266 4.027258 4.763856 19 H 3.863385 3.388748 4.587537 5.837233 6.214392 20 H 3.398446 3.879195 5.317586 6.233786 6.175537 21 H 2.136208 3.387086 4.598614 5.021577 4.602194 22 H 1.077159 2.153025 2.694544 2.709434 2.280204 6 7 8 9 10 6 C 0.000000 7 C 1.524163 0.000000 8 C 2.419109 1.516988 0.000000 9 O 3.586039 2.423166 1.204467 0.000000 10 H 2.210969 1.090225 2.128506 2.706708 0.000000 11 H 2.195713 1.091630 2.127413 2.770818 1.755103 12 H 1.091337 2.202813 3.155540 4.259137 2.415941 13 H 1.090590 2.204166 3.209219 4.346559 2.962517 14 C 5.824705 6.090626 4.885218 5.159693 6.695788 15 C 6.540457 6.529904 5.151604 5.136128 7.140363 16 C 6.099943 5.815437 4.356113 4.135487 6.434976 17 C 4.802928 4.439533 2.989382 2.869485 5.094110 18 H 4.806388 4.146004 2.709328 2.296296 4.779600 19 H 6.935307 6.489176 5.007189 4.574330 7.082597 20 H 7.617927 7.606152 6.210785 6.122861 8.200683 21 H 6.498630 6.925921 5.815042 6.160011 7.502577 22 H 4.150969 4.805121 4.016807 4.730928 5.389962 11 12 13 14 15 11 H 0.000000 12 H 2.990345 0.000000 13 H 2.395411 1.754737 0.000000 14 C 6.780107 6.248537 6.456283 0.000000 15 C 7.090567 7.098668 7.163317 1.389292 0.000000 16 C 6.240008 6.789587 6.711188 2.397184 1.389944 17 C 4.853168 5.546324 5.425518 2.777587 2.415331 18 H 4.369126 5.639258 5.380641 3.855094 3.388152 19 H 6.799078 7.677229 7.517442 3.383262 2.149912 20 H 8.153154 8.160221 8.228533 2.150994 1.083278 21 H 7.668086 6.806708 7.107146 1.083427 2.149122 22 H 5.629207 4.382182 4.786186 2.140702 3.388917 16 17 18 19 20 16 C 0.000000 17 C 1.388876 0.000000 18 H 2.140018 1.077548 0.000000 19 H 1.083394 2.136215 2.451039 0.000000 20 H 2.151533 3.397057 4.282025 2.483549 0.000000 21 H 3.383253 3.860964 4.938489 4.285301 2.482633 22 H 3.857106 3.395744 4.291908 4.940452 4.282376 21 22 21 H 0.000000 22 H 2.450579 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6156625 0.6174602 0.4617648 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2637782328 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.78D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.001683 0.031131 -0.002310 Rot= 0.999981 -0.005438 0.000110 -0.002905 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.891791629 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128136 -0.002369996 0.001565233 2 6 -0.000149365 0.004000308 -0.000063162 3 7 -0.000093782 -0.005461275 -0.000575657 4 6 -0.000173642 0.003559284 0.000233646 5 8 -0.001331824 -0.000347834 0.000067078 6 6 -0.000059831 0.000100166 0.000108851 7 6 0.000103868 0.000089929 -0.000007941 8 6 0.000193814 -0.000458805 -0.000154438 9 8 -0.000332032 0.000273857 -0.000553408 10 1 0.000260281 0.000008468 -0.000211784 11 1 -0.000165823 -0.000175391 0.000192140 12 1 -0.000085771 -0.000135406 0.000320616 13 1 0.000059471 -0.000066413 -0.000293218 14 6 0.000225197 0.000106042 -0.000368937 15 6 0.000239619 -0.000129486 0.000279220 16 6 -0.000196499 0.000152359 0.000025598 17 6 0.000862073 0.000737030 -0.000776058 18 1 0.000129077 0.000084607 0.000349514 19 1 -0.000012709 -0.000039179 -0.000050413 20 1 0.000038785 0.000016517 0.000006591 21 1 -0.000062173 0.000005428 0.000030986 22 1 0.000679402 0.000049791 -0.000124457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005461275 RMS 0.001052458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582633 RMS 0.000602323 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00050 0.00431 0.00720 0.01906 0.02112 Eigenvalues --- 0.02192 0.02203 0.02209 0.02220 0.02242 Eigenvalues --- 0.02276 0.02470 0.02542 0.03539 0.03798 Eigenvalues --- 0.04832 0.05283 0.05668 0.08681 0.08773 Eigenvalues --- 0.09023 0.10826 0.14999 0.15901 0.15992 Eigenvalues --- 0.16001 0.16006 0.20368 0.22023 0.22287 Eigenvalues --- 0.22682 0.24823 0.24889 0.25138 0.27253 Eigenvalues --- 0.28679 0.29109 0.30612 0.34302 0.34665 Eigenvalues --- 0.34705 0.34717 0.34779 0.35493 0.35605 Eigenvalues --- 0.35613 0.35664 0.36292 0.38418 0.42641 Eigenvalues --- 0.42765 0.46653 0.46702 0.47101 0.47537 Eigenvalues --- 0.50714 0.80897 1.02172 1.030021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.57091722D-04 EMin= 4.99234519D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01947025 RMS(Int)= 0.00014352 Iteration 2 RMS(Cart)= 0.00031748 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002589 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000435 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000473 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64075 -0.00100 0.00000 -0.00243 -0.00242 2.63833 R2 2.62650 -0.00019 0.00000 -0.00001 -0.00001 2.62650 R3 2.03554 0.00063 0.00000 0.00135 0.00135 2.03689 R4 2.71840 -0.00191 0.00000 -0.00418 -0.00418 2.71421 R5 2.64246 -0.00096 0.00000 -0.00240 -0.00239 2.64007 R6 2.66759 -0.00131 0.00000 -0.00289 -0.00287 2.66472 R7 2.67184 -0.00088 0.00000 -0.00227 -0.00225 2.66959 R8 2.27741 -0.00037 0.00000 -0.00032 -0.00032 2.27709 R9 2.86826 0.00010 0.00000 0.00063 0.00062 2.86888 R10 2.88025 0.00030 0.00000 0.00153 0.00151 2.88176 R11 2.06233 -0.00005 0.00000 -0.00019 -0.00019 2.06214 R12 2.06092 -0.00004 0.00000 -0.00006 -0.00006 2.06086 R13 2.86669 0.00029 0.00000 0.00091 0.00091 2.86760 R14 2.06023 -0.00002 0.00000 0.00007 0.00007 2.06029 R15 2.06288 -0.00000 0.00000 -0.00019 -0.00019 2.06269 R16 2.27611 -0.00016 0.00000 -0.00031 -0.00031 2.27580 R17 2.62538 0.00014 0.00000 0.00033 0.00032 2.62570 R18 2.04738 -0.00003 0.00000 -0.00015 -0.00015 2.04723 R19 2.62661 0.00009 0.00000 0.00032 0.00031 2.62692 R20 2.04710 -0.00004 0.00000 -0.00003 -0.00003 2.04707 R21 2.62460 0.00002 0.00000 -0.00003 -0.00003 2.62457 R22 2.04732 -0.00002 0.00000 -0.00011 -0.00011 2.04721 R23 2.03627 0.00036 0.00000 0.00155 0.00155 2.03782 A1 2.09031 -0.00015 0.00000 -0.00107 -0.00105 2.08925 A2 2.10101 -0.00019 0.00000 -0.00063 -0.00064 2.10037 A3 2.09186 0.00033 0.00000 0.00170 0.00169 2.09355 A4 2.10690 -0.00166 0.00000 -0.00147 -0.00160 2.10530 A5 2.08689 0.00089 0.00000 0.00311 0.00303 2.08992 A6 2.08908 0.00078 0.00000 -0.00229 -0.00241 2.08667 A7 2.17751 -0.00184 0.00000 -0.00233 -0.00243 2.17507 A8 2.15662 0.00110 0.00000 -0.00303 -0.00313 2.15349 A9 1.94355 0.00083 0.00000 0.00289 0.00283 1.94638 A10 2.19896 -0.00143 0.00000 -0.00396 -0.00396 2.19500 A11 1.89879 -0.00012 0.00000 -0.00126 -0.00126 1.89753 A12 2.18537 0.00155 0.00000 0.00522 0.00522 2.19058 A13 1.84083 -0.00020 0.00000 0.00009 0.00007 1.84089 A14 1.88614 0.00026 0.00000 0.00123 0.00123 1.88737 A15 1.89184 -0.00009 0.00000 0.00006 0.00006 1.89190 A16 1.98481 -0.00014 0.00000 -0.00443 -0.00442 1.98038 A17 1.98760 0.00020 0.00000 0.00336 0.00337 1.99097 A18 1.86870 -0.00002 0.00000 -0.00019 -0.00019 1.86852 A19 1.83952 -0.00015 0.00000 -0.00040 -0.00042 1.83910 A20 1.99792 -0.00011 0.00000 -0.00586 -0.00586 1.99206 A21 1.97425 0.00016 0.00000 0.00522 0.00523 1.97948 A22 1.89086 0.00024 0.00000 0.00071 0.00070 1.89156 A23 1.88798 -0.00009 0.00000 0.00095 0.00095 1.88893 A24 1.86936 -0.00004 0.00000 -0.00042 -0.00041 1.86894 A25 1.89787 -0.00033 0.00000 -0.00119 -0.00116 1.89671 A26 2.19570 -0.00059 0.00000 -0.00411 -0.00412 2.19158 A27 2.18960 0.00092 0.00000 0.00530 0.00529 2.19489 A28 2.10903 -0.00037 0.00000 -0.00166 -0.00167 2.10737 A29 2.07607 0.00025 0.00000 0.00182 0.00182 2.07789 A30 2.09808 0.00012 0.00000 -0.00016 -0.00016 2.09791 A31 2.08051 0.00023 0.00000 0.00216 0.00215 2.08266 A32 2.10138 -0.00013 0.00000 -0.00107 -0.00106 2.10031 A33 2.10130 -0.00011 0.00000 -0.00110 -0.00110 2.10020 A34 2.10714 -0.00025 0.00000 -0.00183 -0.00183 2.10530 A35 2.09846 0.00007 0.00000 -0.00014 -0.00014 2.09832 A36 2.07759 0.00018 0.00000 0.00196 0.00197 2.07956 A37 2.09238 -0.00036 0.00000 -0.00090 -0.00088 2.09150 A38 2.09902 0.00006 0.00000 -0.00139 -0.00140 2.09762 A39 2.09170 0.00031 0.00000 0.00226 0.00225 2.09395 D1 -3.13121 -0.00022 0.00000 0.01544 0.01547 -3.11575 D2 -0.01657 0.00024 0.00000 -0.01250 -0.01252 -0.02910 D3 0.00545 -0.00034 0.00000 0.01517 0.01520 0.02065 D4 3.12009 0.00011 0.00000 -0.01277 -0.01279 3.10730 D5 0.00901 -0.00016 0.00000 0.00413 0.00412 0.01314 D6 -3.13750 -0.00009 0.00000 0.00287 0.00287 -3.13463 D7 -3.12768 -0.00003 0.00000 0.00440 0.00440 -3.12328 D8 0.00900 0.00004 0.00000 0.00314 0.00314 0.01214 D9 0.41888 0.00258 0.00000 0.00000 0.00001 0.41888 D10 -2.60030 0.00163 0.00000 0.02705 0.02702 -2.57328 D11 -2.69573 0.00213 0.00000 0.02789 0.02786 -2.66787 D12 0.56828 0.00118 0.00000 0.05494 0.05488 0.62315 D13 0.01535 -0.00020 0.00000 0.01349 0.01351 0.02886 D14 -3.13996 -0.00016 0.00000 0.01097 0.01100 -3.12896 D15 3.13027 0.00021 0.00000 -0.01415 -0.01417 3.11610 D16 -0.02504 0.00025 0.00000 -0.01666 -0.01668 -0.04172 D17 0.08189 -0.00078 0.00000 0.01355 0.01357 0.09546 D18 -3.07241 -0.00058 0.00000 0.01335 0.01338 -3.05902 D19 3.11401 0.00011 0.00000 -0.01096 -0.01099 3.10302 D20 -0.04028 0.00032 0.00000 -0.01115 -0.01117 -0.05146 D21 3.11473 0.00035 0.00000 -0.01924 -0.01926 3.09546 D22 -0.02354 0.00043 0.00000 -0.02213 -0.02214 -0.04568 D23 0.08106 -0.00031 0.00000 0.00487 0.00489 0.08595 D24 -3.05721 -0.00023 0.00000 0.00199 0.00202 -3.05519 D25 -0.01628 -0.00021 0.00000 0.01262 0.01262 -0.00366 D26 2.11236 -0.00035 0.00000 0.00811 0.00810 2.12046 D27 -2.15126 -0.00028 0.00000 0.00856 0.00856 -2.14270 D28 3.11273 -0.00003 0.00000 0.01235 0.01235 3.12508 D29 -1.04181 -0.00017 0.00000 0.00783 0.00783 -1.03398 D30 0.97775 -0.00011 0.00000 0.00829 0.00829 0.98604 D31 0.06131 0.00001 0.00000 -0.00947 -0.00947 0.05184 D32 2.13721 0.00013 0.00000 -0.01218 -0.01218 2.12503 D33 -1.99798 0.00012 0.00000 -0.01319 -0.01319 -2.01117 D34 -2.00232 -0.00011 0.00000 -0.00859 -0.00859 -2.01091 D35 0.07357 0.00001 0.00000 -0.01131 -0.01130 0.06227 D36 2.22157 0.00001 0.00000 -0.01231 -0.01231 2.20926 D37 2.13348 -0.00013 0.00000 -0.00746 -0.00746 2.12601 D38 -2.07382 -0.00000 0.00000 -0.01017 -0.01017 -2.08399 D39 0.07418 -0.00001 0.00000 -0.01118 -0.01118 0.06300 D40 -0.08720 0.00020 0.00000 0.00342 0.00342 -0.08379 D41 3.05108 0.00012 0.00000 0.00627 0.00627 3.05735 D42 -2.23313 0.00030 0.00000 0.01021 0.01021 -2.22292 D43 0.90515 0.00021 0.00000 0.01306 0.01307 0.91822 D44 2.02926 0.00026 0.00000 0.00983 0.00983 2.03909 D45 -1.11563 0.00018 0.00000 0.01268 0.01268 -1.10295 D46 -0.00009 0.00002 0.00000 0.00328 0.00327 0.00319 D47 3.14000 0.00004 0.00000 -0.00048 -0.00048 3.13951 D48 -3.13670 -0.00004 0.00000 0.00454 0.00454 -3.13216 D49 0.00338 -0.00003 0.00000 0.00079 0.00079 0.00417 D50 -0.00118 0.00001 0.00000 -0.00229 -0.00228 -0.00346 D51 3.13747 0.00005 0.00000 -0.00408 -0.00407 3.13340 D52 -3.14126 -0.00000 0.00000 0.00147 0.00147 -3.13979 D53 -0.00261 0.00004 0.00000 -0.00032 -0.00032 -0.00293 D54 -0.00650 0.00008 0.00000 -0.00610 -0.00609 -0.01259 D55 -3.13444 0.00004 0.00000 -0.00357 -0.00356 -3.13799 D56 3.13800 0.00004 0.00000 -0.00432 -0.00432 3.13368 D57 0.01007 0.00000 0.00000 -0.00179 -0.00179 0.00828 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.063184 0.001800 NO RMS Displacement 0.019507 0.001200 NO Predicted change in Energy=-7.904138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027737 -0.282264 0.028697 2 6 0 -0.005233 0.006730 1.394418 3 7 0 1.238672 0.060668 2.110481 4 6 0 2.492616 0.319579 1.519721 5 8 0 2.679980 0.619155 0.367708 6 6 0 3.569627 0.176606 2.580088 7 6 0 2.831198 -0.188320 3.863470 8 6 0 1.371805 -0.312191 3.466552 9 8 0 0.474631 -0.669288 4.186206 10 1 0 3.148112 -1.132474 4.307097 11 1 0 2.910071 0.573727 4.640962 12 1 0 4.271941 -0.590463 2.249704 13 1 0 4.123457 1.114355 2.636797 14 6 0 -1.239496 -0.299194 -0.651841 15 6 0 -2.428913 -0.016318 0.008361 16 6 0 -2.399006 0.289972 1.363976 17 6 0 -1.196317 0.310711 2.058271 18 1 0 -1.185651 0.546423 3.110506 19 1 0 -3.316825 0.520274 1.891407 20 1 0 -3.369463 -0.029493 -0.528901 21 1 0 -1.245400 -0.531116 -1.710057 22 1 0 0.889134 -0.487079 -0.499707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396144 0.000000 3 N 2.460736 1.436299 0.000000 4 C 2.989573 2.520481 1.410109 0.000000 5 O 2.873885 2.939313 2.329491 1.204983 0.000000 6 C 4.434094 3.770185 2.380614 1.518148 2.425272 7 C 4.784122 3.765581 2.381408 2.421933 3.590993 8 C 3.711935 2.508323 1.412684 2.333560 3.490209 9 O 4.205596 2.912275 2.329212 3.487157 4.593971 10 H 5.395700 4.441291 3.145579 3.210545 4.336604 11 H 5.535019 4.400061 3.075734 3.159273 4.279685 12 H 4.849236 4.402541 3.105491 2.127687 2.745801 13 H 5.097563 4.451564 3.115967 2.130533 2.734523 14 C 1.389884 2.409184 3.728437 4.362020 4.152726 15 C 2.415944 2.792116 4.228004 5.159310 5.160789 16 C 2.780889 2.410665 3.720558 4.894190 5.186233 17 C 2.415858 1.397064 2.448350 3.728048 4.240143 18 H 3.394854 2.151654 2.667087 4.013938 4.740393 19 H 3.864176 3.387827 4.583862 5.824778 6.188142 20 H 3.397343 3.875373 5.311250 6.219540 6.149830 21 H 2.137263 3.386009 4.595360 5.012775 4.587901 22 H 1.077874 2.152079 2.689848 2.701840 2.276684 6 7 8 9 10 6 C 0.000000 7 C 1.524964 0.000000 8 C 2.419744 1.517470 0.000000 9 O 3.588056 2.426705 1.204301 0.000000 10 H 2.207696 1.090260 2.129471 2.716001 0.000000 11 H 2.199982 1.091527 2.128463 2.771870 1.754780 12 H 1.091235 2.200386 3.157364 4.263310 2.406165 13 H 1.090558 2.207175 3.208601 4.346951 2.964699 14 C 5.813726 6.080368 4.876497 5.146056 6.673569 15 C 6.529432 6.523819 5.147046 5.129456 7.129386 16 C 6.092320 5.816465 4.359179 4.140404 6.438621 17 C 4.796300 4.441695 2.994414 2.877598 5.100399 18 H 4.799039 4.152334 2.721134 2.321986 4.799170 19 H 6.929330 6.495332 5.015709 4.588714 7.096658 20 H 7.606527 7.600417 6.206705 6.117076 8.190374 21 H 6.487735 6.913780 5.804737 6.143574 7.474672 22 H 4.136503 4.785204 3.999346 4.707737 5.350222 11 12 13 14 15 11 H 0.000000 12 H 2.988000 0.000000 13 H 2.404425 1.754507 0.000000 14 C 6.781936 6.235362 6.447831 0.000000 15 C 7.093229 7.089056 7.149871 1.389460 0.000000 16 C 6.245435 6.786842 6.696433 2.398979 1.390108 17 C 4.858178 5.545323 5.411149 2.778229 2.414202 18 H 4.372412 5.640816 5.360371 3.856582 3.389053 19 H 6.807140 7.677987 7.501089 3.384514 2.149926 20 H 8.156219 8.150239 8.214249 2.150492 1.083263 21 H 7.669685 6.791486 7.101221 1.083348 2.149111 22 H 5.624587 4.360428 4.781537 2.142314 3.389570 16 17 18 19 20 16 C 0.000000 17 C 1.388862 0.000000 18 H 2.142047 1.078366 0.000000 19 H 1.083335 2.137362 2.455359 0.000000 20 H 2.151006 3.395844 4.283222 2.482519 0.000000 21 H 3.384475 3.861525 4.939887 4.285646 2.481612 22 H 3.858625 3.395412 4.290279 4.941890 4.283210 21 22 21 H 0.000000 22 H 2.454205 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6172275 0.6185675 0.4638562 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8218011943 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.79D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004106 0.006986 0.001515 Rot= 0.999998 -0.001538 -0.000103 -0.001174 Ang= -0.22 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.891872843 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264828 -0.003276180 0.000716172 2 6 0.000125220 0.006913103 -0.000677850 3 7 0.000526890 -0.007180853 -0.000388038 4 6 -0.000370289 0.003521252 0.000471920 5 8 -0.000129801 -0.000039141 0.000008622 6 6 -0.000017640 0.000001784 0.000005731 7 6 0.000013707 -0.000003934 0.000016988 8 6 0.000069174 0.000104541 -0.000126804 9 8 -0.000033761 -0.000009493 0.000037381 10 1 0.000032974 -0.000021237 -0.000013058 11 1 -0.000001683 -0.000011725 -0.000000442 12 1 -0.000006250 -0.000012851 0.000028891 13 1 0.000004834 0.000012514 -0.000006016 14 6 0.000063555 0.000000528 -0.000037467 15 6 -0.000005350 -0.000005518 0.000032895 16 6 -0.000012843 0.000011181 -0.000001435 17 6 -0.000044229 0.000011442 -0.000051781 18 1 0.000002648 -0.000001330 -0.000003063 19 1 0.000005130 -0.000005583 -0.000010513 20 1 -0.000004840 -0.000000818 -0.000009812 21 1 -0.000012997 0.000008909 0.000008877 22 1 0.000060378 -0.000016591 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.007180853 RMS 0.001372939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003170547 RMS 0.000456131 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 5 out of 61 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= -8.12D-05 DEPred=-7.90D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.1548D+00 3.0441D-01 Trust test= 1.03D+00 RLast= 1.01D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00431 0.00759 0.01885 0.02109 Eigenvalues --- 0.02194 0.02201 0.02209 0.02220 0.02243 Eigenvalues --- 0.02275 0.02471 0.02530 0.03535 0.03800 Eigenvalues --- 0.04833 0.05287 0.05670 0.08677 0.08762 Eigenvalues --- 0.09025 0.10788 0.14985 0.15895 0.15991 Eigenvalues --- 0.16000 0.16006 0.20360 0.22021 0.22280 Eigenvalues --- 0.22681 0.24774 0.24870 0.25125 0.27227 Eigenvalues --- 0.28675 0.29078 0.30556 0.34250 0.34663 Eigenvalues --- 0.34704 0.34717 0.34764 0.35452 0.35605 Eigenvalues --- 0.35613 0.35658 0.36267 0.38166 0.42630 Eigenvalues --- 0.42772 0.46620 0.46676 0.47101 0.47540 Eigenvalues --- 0.50100 0.79588 1.02143 1.029931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66059161D-06 EMin= 4.97201666D-04 Quartic linear search produced a step of 0.03041. Iteration 1 RMS(Cart)= 0.00298487 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 -0.00003 -0.00007 0.00020 0.00013 2.63846 R2 2.62650 -0.00003 -0.00000 -0.00012 -0.00012 2.62638 R3 2.03689 0.00006 0.00004 0.00001 0.00006 2.03694 R4 2.71421 -0.00004 -0.00013 0.00017 0.00004 2.71425 R5 2.64007 -0.00000 -0.00007 0.00003 -0.00005 2.64002 R6 2.66472 -0.00006 -0.00009 0.00026 0.00017 2.66489 R7 2.66959 -0.00011 -0.00007 -0.00052 -0.00059 2.66900 R8 2.27709 -0.00004 -0.00001 -0.00006 -0.00007 2.27702 R9 2.86888 0.00001 0.00002 0.00002 0.00004 2.86892 R10 2.88176 0.00003 0.00005 -0.00012 -0.00008 2.88169 R11 2.06214 -0.00000 -0.00001 -0.00009 -0.00009 2.06204 R12 2.06086 0.00001 -0.00000 0.00011 0.00011 2.06097 R13 2.86760 0.00005 0.00003 0.00014 0.00017 2.86777 R14 2.06029 0.00002 0.00000 0.00016 0.00016 2.06046 R15 2.06269 -0.00001 -0.00001 -0.00012 -0.00013 2.06256 R16 2.27580 0.00005 -0.00001 0.00017 0.00016 2.27596 R17 2.62570 0.00004 0.00001 0.00010 0.00011 2.62581 R18 2.04723 -0.00001 -0.00000 -0.00003 -0.00003 2.04720 R19 2.62692 0.00002 0.00001 -0.00008 -0.00007 2.62685 R20 2.04707 0.00001 -0.00000 0.00003 0.00003 2.04710 R21 2.62457 0.00001 -0.00000 0.00008 0.00008 2.62465 R22 2.04721 -0.00001 -0.00000 -0.00003 -0.00003 2.04717 R23 2.03782 -0.00000 0.00005 -0.00002 0.00002 2.03784 A1 2.08925 -0.00001 -0.00003 0.00008 0.00005 2.08931 A2 2.10037 -0.00003 -0.00002 -0.00011 -0.00013 2.10024 A3 2.09355 0.00003 0.00005 0.00003 0.00008 2.09362 A4 2.10530 -0.00029 -0.00005 -0.00060 -0.00065 2.10465 A5 2.08992 0.00007 0.00009 -0.00008 0.00001 2.08993 A6 2.08667 0.00027 -0.00007 0.00069 0.00062 2.08728 A7 2.17507 -0.00030 -0.00007 -0.00053 -0.00061 2.17446 A8 2.15349 0.00031 -0.00010 0.00088 0.00078 2.15427 A9 1.94638 0.00013 0.00009 0.00006 0.00014 1.94652 A10 2.19500 -0.00012 -0.00012 -0.00013 -0.00024 2.19475 A11 1.89753 -0.00004 -0.00004 0.00002 -0.00003 1.89750 A12 2.19058 0.00016 0.00016 0.00011 0.00027 2.19085 A13 1.84089 -0.00001 0.00000 0.00004 0.00004 1.84093 A14 1.88737 0.00001 0.00004 0.00043 0.00047 1.88784 A15 1.89190 0.00001 0.00000 -0.00044 -0.00043 1.89147 A16 1.98038 0.00013 -0.00013 0.00036 0.00023 1.98061 A17 1.99097 -0.00014 0.00010 -0.00040 -0.00030 1.99067 A18 1.86852 0.00000 -0.00001 0.00002 0.00001 1.86853 A19 1.83910 0.00002 -0.00001 0.00014 0.00012 1.83922 A20 1.99206 0.00012 -0.00018 -0.00081 -0.00098 1.99108 A21 1.97948 -0.00015 0.00016 0.00076 0.00092 1.98040 A22 1.89156 0.00001 0.00002 -0.00043 -0.00041 1.89116 A23 1.88893 -0.00001 0.00003 0.00041 0.00044 1.88937 A24 1.86894 0.00001 -0.00001 -0.00006 -0.00008 1.86887 A25 1.89671 -0.00006 -0.00004 0.00030 0.00026 1.89696 A26 2.19158 0.00004 -0.00013 0.00007 -0.00005 2.19153 A27 2.19489 0.00002 0.00016 -0.00037 -0.00020 2.19469 A28 2.10737 -0.00002 -0.00005 -0.00003 -0.00008 2.10728 A29 2.07789 0.00003 0.00006 0.00010 0.00016 2.07805 A30 2.09791 -0.00000 -0.00000 -0.00007 -0.00007 2.09784 A31 2.08266 0.00002 0.00007 0.00001 0.00007 2.08273 A32 2.10031 -0.00002 -0.00003 -0.00004 -0.00007 2.10024 A33 2.10020 -0.00001 -0.00003 0.00003 0.00000 2.10020 A34 2.10530 -0.00000 -0.00006 0.00005 -0.00000 2.10530 A35 2.09832 -0.00000 -0.00000 -0.00002 -0.00002 2.09829 A36 2.07956 0.00001 0.00006 -0.00003 0.00003 2.07958 A37 2.09150 -0.00005 -0.00003 -0.00001 -0.00004 2.09146 A38 2.09762 0.00002 -0.00004 -0.00012 -0.00016 2.09746 A39 2.09395 0.00003 0.00007 0.00013 0.00020 2.09415 D1 -3.11575 -0.00062 0.00047 0.00034 0.00081 -3.11494 D2 -0.02910 0.00055 -0.00038 0.00062 0.00023 -0.02886 D3 0.02065 -0.00070 0.00046 0.00054 0.00100 0.02165 D4 3.10730 0.00048 -0.00039 0.00082 0.00043 3.10773 D5 0.01314 -0.00023 0.00013 -0.00030 -0.00017 0.01296 D6 -3.13463 -0.00015 0.00009 -0.00013 -0.00005 -3.13468 D7 -3.12328 -0.00016 0.00013 -0.00050 -0.00037 -3.12365 D8 0.01214 -0.00008 0.00010 -0.00033 -0.00024 0.01190 D9 0.41888 0.00317 0.00000 0.00000 -0.00000 0.41888 D10 -2.57328 0.00184 0.00082 -0.00370 -0.00288 -2.57616 D11 -2.66787 0.00200 0.00085 -0.00025 0.00059 -2.66728 D12 0.62315 0.00067 0.00167 -0.00396 -0.00229 0.62087 D13 0.02886 -0.00055 0.00041 -0.00050 -0.00009 0.02877 D14 -3.12896 -0.00047 0.00033 -0.00057 -0.00024 -3.12920 D15 3.11610 0.00060 -0.00043 -0.00027 -0.00070 3.11540 D16 -0.04172 0.00068 -0.00051 -0.00034 -0.00084 -0.04256 D17 0.09546 -0.00079 0.00041 -0.00268 -0.00227 0.09319 D18 -3.05902 -0.00071 0.00041 -0.00285 -0.00244 -3.06147 D19 3.10302 0.00042 -0.00033 0.00071 0.00037 3.10340 D20 -0.05146 0.00050 -0.00034 0.00054 0.00020 -0.05126 D21 3.09546 0.00063 -0.00059 -0.00133 -0.00192 3.09355 D22 -0.04568 0.00072 -0.00067 -0.00062 -0.00130 -0.04698 D23 0.08595 -0.00051 0.00015 -0.00455 -0.00440 0.08155 D24 -3.05519 -0.00042 0.00006 -0.00384 -0.00378 -3.05897 D25 -0.00366 -0.00029 0.00038 0.00361 0.00399 0.00033 D26 2.12046 -0.00014 0.00025 0.00428 0.00452 2.12498 D27 -2.14270 -0.00012 0.00026 0.00430 0.00456 -2.13814 D28 3.12508 -0.00022 0.00038 0.00343 0.00381 3.12889 D29 -1.03398 -0.00006 0.00024 0.00410 0.00434 -1.02964 D30 0.98604 -0.00005 0.00025 0.00412 0.00438 0.99042 D31 0.05184 -0.00001 -0.00029 -0.00604 -0.00633 0.04552 D32 2.12503 0.00009 -0.00037 -0.00693 -0.00730 2.11773 D33 -2.01117 0.00007 -0.00040 -0.00704 -0.00744 -2.01861 D34 -2.01091 -0.00009 -0.00026 -0.00678 -0.00705 -2.01796 D35 0.06227 0.00000 -0.00034 -0.00767 -0.00802 0.05425 D36 2.20926 -0.00001 -0.00037 -0.00779 -0.00816 2.20110 D37 2.12601 -0.00008 -0.00023 -0.00677 -0.00700 2.11901 D38 -2.08399 0.00001 -0.00031 -0.00766 -0.00797 -2.09196 D39 0.06300 -0.00001 -0.00034 -0.00778 -0.00812 0.05488 D40 -0.08379 0.00030 0.00010 0.00656 0.00667 -0.07712 D41 3.05735 0.00021 0.00019 0.00585 0.00604 3.06340 D42 -2.22292 0.00014 0.00031 0.00767 0.00798 -2.21494 D43 0.91822 0.00005 0.00040 0.00696 0.00736 0.92558 D44 2.03909 0.00013 0.00030 0.00775 0.00805 2.04714 D45 -1.10295 0.00004 0.00039 0.00704 0.00743 -1.09552 D46 0.00319 -0.00011 0.00010 -0.00013 -0.00003 0.00315 D47 3.13951 0.00004 -0.00001 -0.00004 -0.00006 3.13946 D48 -3.13216 -0.00018 0.00014 -0.00030 -0.00016 -3.13233 D49 0.00417 -0.00004 0.00002 -0.00021 -0.00019 0.00398 D50 -0.00346 0.00011 -0.00007 0.00025 0.00018 -0.00328 D51 3.13340 0.00018 -0.00012 0.00024 0.00011 3.13351 D52 -3.13979 -0.00003 0.00004 0.00016 0.00020 -3.13958 D53 -0.00293 0.00004 -0.00001 0.00015 0.00014 -0.00279 D54 -0.01259 0.00022 -0.00019 0.00007 -0.00012 -0.01271 D55 -3.13799 0.00014 -0.00011 0.00014 0.00003 -3.13796 D56 3.13368 0.00015 -0.00013 0.00008 -0.00005 3.13363 D57 0.00828 0.00007 -0.00005 0.00015 0.00010 0.00838 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012263 0.001800 NO RMS Displacement 0.002985 0.001200 NO Predicted change in Energy=-8.564239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027643 -0.283408 0.029503 2 6 0 -0.005792 0.005645 1.395291 3 7 0 1.238246 0.059342 2.111186 4 6 0 2.491854 0.318119 1.519441 5 8 0 2.678290 0.615436 0.366732 6 6 0 3.569294 0.178512 2.579848 7 6 0 2.832164 -0.189913 3.862928 8 6 0 1.371873 -0.310048 3.467832 9 8 0 0.474456 -0.662799 4.189462 10 1 0 3.148269 -1.136860 4.301362 11 1 0 2.913741 0.568045 4.644034 12 1 0 4.275031 -0.585254 2.249266 13 1 0 4.119012 1.118704 2.637246 14 6 0 -1.238875 -0.299370 -0.651862 15 6 0 -2.428538 -0.015647 0.007654 16 6 0 -2.399351 0.290436 1.363291 17 6 0 -1.197070 0.310377 2.058402 18 1 0 -1.186746 0.545895 3.110697 19 1 0 -3.317376 0.521262 1.890102 20 1 0 -3.368731 -0.028014 -0.530285 21 1 0 -1.244387 -0.531279 -1.710064 22 1 0 0.889482 -0.489182 -0.498147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396212 0.000000 3 N 2.460357 1.436321 0.000000 4 C 2.988246 2.520177 1.410199 0.000000 5 O 2.871187 2.938380 2.329396 1.204946 0.000000 6 C 4.433462 3.770186 2.380679 1.518167 2.425423 7 C 4.783554 3.765829 2.381450 2.421950 3.591052 8 C 3.712339 2.508595 1.412372 2.333490 3.489995 9 O 4.207291 2.912875 2.328969 3.487278 4.593913 10 H 5.391065 4.438318 3.142604 3.207325 4.332752 11 H 5.538105 4.403896 3.079186 3.162836 4.284040 12 H 4.850923 4.404983 3.107512 2.128015 2.745027 13 H 5.095193 4.449198 3.114129 2.130274 2.735725 14 C 1.389818 2.409224 3.728167 4.360526 4.149528 15 C 2.415879 2.792076 4.227975 5.158213 5.158187 16 C 2.780880 2.410655 3.720869 4.893776 5.184708 17 C 2.415900 1.397040 2.448789 3.728096 4.239484 18 H 3.394852 2.151543 2.667647 4.014484 4.740536 19 H 3.864151 3.387814 4.584314 5.824587 6.186884 20 H 3.397272 3.875350 5.311237 6.218331 6.146961 21 H 2.137288 3.386095 4.595024 5.011055 4.584259 22 H 1.077903 2.152087 2.689077 2.699999 2.273330 6 7 8 9 10 6 C 0.000000 7 C 1.524924 0.000000 8 C 2.419890 1.517558 0.000000 9 O 3.588410 2.426733 1.204384 0.000000 10 H 2.207052 1.090347 2.129313 2.717818 0.000000 11 H 2.200534 1.091458 2.128816 2.769788 1.754745 12 H 1.091186 2.200469 3.160532 4.267874 2.405194 13 H 1.090617 2.206979 3.205929 4.343492 2.966344 14 C 5.812986 6.080186 4.877293 5.148397 6.669546 15 C 6.529002 6.524453 5.148070 5.131636 7.126979 16 C 6.092394 5.817875 4.360253 4.141819 6.437820 17 C 4.796616 4.443122 2.995144 2.877931 5.099739 18 H 4.799656 4.154384 2.721529 2.320402 4.800178 19 H 6.929607 6.497280 5.016908 4.589885 7.097049 20 H 7.606035 7.601160 6.207883 6.119562 8.188140 21 H 6.486807 6.913251 5.805546 6.146228 7.469900 22 H 4.135367 4.783571 3.999222 4.709147 5.343866 11 12 13 14 15 11 H 0.000000 12 H 2.986322 0.000000 13 H 2.404808 1.754521 0.000000 14 C 6.785510 6.237101 6.444852 0.000000 15 C 7.097652 7.091340 7.146462 1.389517 0.000000 16 C 6.250544 6.789636 6.693134 2.399045 1.390069 17 C 4.863194 5.548195 5.408251 2.778321 2.414202 18 H 4.377855 5.643808 5.357550 3.856687 3.389137 19 H 6.812720 7.681016 7.497668 3.384550 2.149863 20 H 8.160780 8.152516 8.210634 2.150512 1.083279 21 H 7.672881 6.792877 7.098422 1.083330 2.149104 22 H 5.626489 4.361129 4.779733 2.142326 3.389591 16 17 18 19 20 16 C 0.000000 17 C 1.388905 0.000000 18 H 2.142218 1.078378 0.000000 19 H 1.083318 2.137403 2.455614 0.000000 20 H 2.150985 3.395868 4.283360 2.482461 0.000000 21 H 3.384475 3.861601 4.939976 4.285594 2.481531 22 H 3.858650 3.395429 4.290206 4.941901 4.283233 21 22 21 H 0.000000 22 H 2.454365 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6172726 0.6186389 0.4638122 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8322995715 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.79D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000483 -0.002609 0.000515 Rot= 1.000000 0.000503 -0.000015 0.000231 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.891873745 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257099 -0.003317222 0.000708629 2 6 0.000155444 0.006909022 -0.000749888 3 7 0.000549059 -0.007045766 -0.000478713 4 6 -0.000406234 0.003446736 0.000515551 5 8 -0.000018050 0.000005346 0.000013533 6 6 -0.000008366 0.000005002 -0.000022213 7 6 -0.000012748 0.000003138 0.000021855 8 6 0.000009181 0.000000004 -0.000002357 9 8 0.000018093 -0.000006492 0.000014890 10 1 -0.000000467 -0.000002729 -0.000003752 11 1 0.000005987 0.000003386 -0.000008326 12 1 -0.000000609 -0.000001739 0.000001690 13 1 -0.000000330 0.000001860 0.000005505 14 6 -0.000001769 -0.000003454 0.000005247 15 6 -0.000006735 -0.000005008 -0.000011450 16 6 0.000017509 0.000007833 0.000003459 17 6 -0.000027255 0.000000606 0.000006552 18 1 -0.000012719 0.000002410 -0.000018453 19 1 -0.000000318 -0.000002503 -0.000000412 20 1 0.000000543 -0.000002694 -0.000001566 21 1 -0.000002434 0.000005145 -0.000001244 22 1 -0.000000684 -0.000002880 0.000001463 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045766 RMS 0.001361718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199007 RMS 0.000456534 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 5 out of 61 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= -9.03D-07 DEPred=-8.56D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.18D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00052 0.00423 0.00766 0.01876 0.02108 Eigenvalues --- 0.02194 0.02206 0.02215 0.02220 0.02242 Eigenvalues --- 0.02280 0.02473 0.02528 0.03550 0.03800 Eigenvalues --- 0.04834 0.05287 0.05669 0.08677 0.08744 Eigenvalues --- 0.09025 0.10880 0.15015 0.15924 0.15988 Eigenvalues --- 0.16001 0.16018 0.20366 0.22016 0.22294 Eigenvalues --- 0.22652 0.24777 0.24896 0.25117 0.27268 Eigenvalues --- 0.28667 0.29027 0.30629 0.33054 0.34661 Eigenvalues --- 0.34696 0.34707 0.34719 0.35350 0.35605 Eigenvalues --- 0.35613 0.35655 0.36050 0.37963 0.42702 Eigenvalues --- 0.42813 0.46627 0.46756 0.47106 0.47558 Eigenvalues --- 0.50981 0.73582 1.02045 1.029811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.34545671D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86959 0.13041 Iteration 1 RMS(Cart)= 0.00053175 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 -0.00001 -0.00002 0.00005 0.00003 2.63849 R2 2.62638 0.00000 0.00002 -0.00003 -0.00001 2.62636 R3 2.03694 -0.00000 -0.00001 -0.00000 -0.00001 2.03693 R4 2.71425 0.00001 -0.00001 -0.00000 -0.00001 2.71425 R5 2.64002 0.00001 0.00001 0.00002 0.00003 2.64005 R6 2.66489 0.00000 -0.00002 0.00014 0.00012 2.66501 R7 2.66900 -0.00001 0.00008 -0.00013 -0.00006 2.66894 R8 2.27702 -0.00001 0.00001 -0.00003 -0.00002 2.27699 R9 2.86892 -0.00001 -0.00000 -0.00005 -0.00005 2.86887 R10 2.88169 0.00004 0.00001 0.00000 0.00001 2.88170 R11 2.06204 0.00000 0.00001 0.00001 0.00002 2.06206 R12 2.06097 0.00000 -0.00001 0.00000 -0.00001 2.06096 R13 2.86777 0.00000 -0.00002 0.00002 0.00000 2.86777 R14 2.06046 0.00000 -0.00002 0.00001 -0.00001 2.06045 R15 2.06256 -0.00000 0.00002 -0.00001 0.00000 2.06256 R16 2.27596 -0.00000 -0.00002 0.00004 0.00002 2.27598 R17 2.62581 0.00000 -0.00001 0.00001 -0.00001 2.62580 R18 2.04720 0.00000 0.00000 -0.00000 0.00000 2.04720 R19 2.62685 0.00002 0.00001 -0.00001 -0.00000 2.62685 R20 2.04710 0.00000 -0.00000 0.00000 -0.00000 2.04710 R21 2.62465 -0.00000 -0.00001 0.00001 -0.00000 2.62465 R22 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 R23 2.03784 -0.00002 -0.00000 -0.00002 -0.00002 2.03782 A1 2.08931 -0.00001 -0.00001 0.00005 0.00004 2.08935 A2 2.10024 0.00001 0.00002 -0.00002 -0.00001 2.10024 A3 2.09362 0.00001 -0.00001 -0.00002 -0.00003 2.09359 A4 2.10465 -0.00006 0.00009 -0.00019 -0.00011 2.10455 A5 2.08993 0.00004 -0.00000 -0.00005 -0.00005 2.08987 A6 2.08728 0.00007 -0.00008 0.00024 0.00016 2.08744 A7 2.17446 -0.00005 0.00008 -0.00020 -0.00012 2.17434 A8 2.15427 0.00009 -0.00010 0.00027 0.00017 2.15444 A9 1.94652 0.00010 -0.00002 -0.00000 -0.00002 1.94650 A10 2.19475 0.00001 0.00003 -0.00009 -0.00006 2.19469 A11 1.89750 -0.00005 0.00000 -0.00000 0.00000 1.89750 A12 2.19085 0.00004 -0.00003 0.00009 0.00006 2.19091 A13 1.84093 0.00001 -0.00000 -0.00000 -0.00001 1.84092 A14 1.88784 -0.00001 -0.00006 0.00002 -0.00004 1.88780 A15 1.89147 0.00001 0.00006 0.00002 0.00008 1.89155 A16 1.98061 0.00015 -0.00003 -0.00007 -0.00010 1.98051 A17 1.99067 -0.00016 0.00004 0.00002 0.00006 1.99073 A18 1.86853 0.00000 -0.00000 0.00002 0.00002 1.86855 A19 1.83922 0.00003 -0.00002 0.00000 -0.00001 1.83921 A20 1.99108 0.00014 0.00013 -0.00006 0.00007 1.99115 A21 1.98040 -0.00016 -0.00012 -0.00003 -0.00015 1.98025 A22 1.89116 -0.00002 0.00005 -0.00001 0.00004 1.89120 A23 1.88937 0.00000 -0.00006 0.00005 -0.00000 1.88937 A24 1.86887 0.00001 0.00001 0.00004 0.00005 1.86892 A25 1.89696 -0.00005 -0.00003 0.00004 0.00001 1.89698 A26 2.19153 0.00005 0.00001 0.00004 0.00004 2.19157 A27 2.19469 0.00000 0.00003 -0.00008 -0.00005 2.19464 A28 2.10728 0.00000 0.00001 -0.00000 0.00001 2.10729 A29 2.07805 0.00000 -0.00002 0.00004 0.00002 2.07806 A30 2.09784 -0.00000 0.00001 -0.00003 -0.00002 2.09782 A31 2.08273 0.00000 -0.00001 -0.00003 -0.00004 2.08269 A32 2.10024 -0.00000 0.00001 -0.00001 0.00000 2.10024 A33 2.10020 0.00000 -0.00000 0.00003 0.00003 2.10024 A34 2.10530 0.00001 0.00000 0.00004 0.00004 2.10534 A35 2.09829 -0.00000 0.00000 -0.00002 -0.00002 2.09828 A36 2.07958 -0.00000 -0.00000 -0.00002 -0.00003 2.07955 A37 2.09146 -0.00003 0.00001 -0.00001 -0.00000 2.09146 A38 2.09746 0.00003 0.00002 0.00003 0.00005 2.09751 A39 2.09415 -0.00000 -0.00003 -0.00002 -0.00005 2.09410 D1 -3.11494 -0.00064 -0.00011 0.00011 0.00001 -3.11493 D2 -0.02886 0.00056 -0.00003 0.00004 0.00001 -0.02886 D3 0.02165 -0.00071 -0.00013 0.00019 0.00006 0.02171 D4 3.10773 0.00048 -0.00006 0.00012 0.00006 3.10779 D5 0.01296 -0.00022 0.00002 -0.00004 -0.00002 0.01295 D6 -3.13468 -0.00015 0.00001 -0.00007 -0.00007 -3.13474 D7 -3.12365 -0.00015 0.00005 -0.00012 -0.00007 -3.12372 D8 0.01190 -0.00008 0.00003 -0.00015 -0.00012 0.01177 D9 0.41888 0.00320 0.00000 0.00000 -0.00000 0.41888 D10 -2.57616 0.00187 0.00038 -0.00060 -0.00022 -2.57638 D11 -2.66728 0.00201 -0.00008 0.00009 0.00001 -2.66727 D12 0.62087 0.00068 0.00030 -0.00051 -0.00022 0.62065 D13 0.02877 -0.00056 0.00001 -0.00004 -0.00003 0.02874 D14 -3.12920 -0.00048 0.00003 -0.00000 0.00003 -3.12917 D15 3.11540 0.00062 0.00009 -0.00013 -0.00004 3.11536 D16 -0.04256 0.00070 0.00011 -0.00009 0.00002 -0.04254 D17 0.09319 -0.00075 0.00030 0.00018 0.00048 0.09367 D18 -3.06147 -0.00069 0.00032 0.00008 0.00040 -3.06107 D19 3.10340 0.00044 -0.00005 0.00075 0.00070 3.10409 D20 -0.05126 0.00050 -0.00003 0.00064 0.00062 -0.05065 D21 3.09355 0.00066 0.00025 -0.00005 0.00020 3.09374 D22 -0.04698 0.00074 0.00017 -0.00003 0.00014 -0.04684 D23 0.08155 -0.00050 0.00057 -0.00057 0.00001 0.08156 D24 -3.05897 -0.00042 0.00049 -0.00055 -0.00005 -3.05902 D25 0.00033 -0.00029 -0.00052 -0.00045 -0.00097 -0.00064 D26 2.12498 -0.00012 -0.00059 -0.00053 -0.00112 2.12387 D27 -2.13814 -0.00011 -0.00059 -0.00048 -0.00107 -2.13922 D28 3.12889 -0.00023 -0.00050 -0.00056 -0.00105 3.12784 D29 -1.02964 -0.00005 -0.00057 -0.00063 -0.00120 -1.03084 D30 0.99042 -0.00005 -0.00057 -0.00059 -0.00116 0.98926 D31 0.04552 0.00000 0.00082 0.00011 0.00094 0.04646 D32 2.11773 0.00008 0.00095 0.00007 0.00102 2.11875 D33 -2.01861 0.00007 0.00097 0.00006 0.00103 -2.01758 D34 -2.01796 -0.00008 0.00092 0.00013 0.00105 -2.01690 D35 0.05425 0.00000 0.00105 0.00009 0.00113 0.05539 D36 2.20110 -0.00001 0.00106 0.00008 0.00115 2.20224 D37 2.11901 -0.00007 0.00091 0.00015 0.00106 2.12008 D38 -2.09196 0.00000 0.00104 0.00010 0.00114 -2.09082 D39 0.05488 -0.00000 0.00106 0.00010 0.00116 0.05604 D40 -0.07712 0.00029 -0.00087 0.00025 -0.00062 -0.07774 D41 3.06340 0.00022 -0.00079 0.00023 -0.00056 3.06284 D42 -2.21494 0.00012 -0.00104 0.00032 -0.00072 -2.21566 D43 0.92558 0.00004 -0.00096 0.00030 -0.00066 0.92493 D44 2.04714 0.00012 -0.00105 0.00025 -0.00080 2.04634 D45 -1.09552 0.00004 -0.00097 0.00023 -0.00074 -1.09626 D46 0.00315 -0.00011 0.00000 0.00005 0.00005 0.00320 D47 3.13946 0.00004 0.00001 0.00001 0.00002 3.13947 D48 -3.13233 -0.00018 0.00002 0.00008 0.00010 -3.13222 D49 0.00398 -0.00004 0.00002 0.00004 0.00007 0.00405 D50 -0.00328 0.00011 -0.00002 -0.00005 -0.00008 -0.00336 D51 3.13351 0.00019 -0.00001 0.00002 0.00001 3.13352 D52 -3.13958 -0.00004 -0.00003 -0.00002 -0.00004 -3.13963 D53 -0.00279 0.00004 -0.00002 0.00006 0.00004 -0.00275 D54 -0.01271 0.00022 0.00002 0.00005 0.00007 -0.01265 D55 -3.13796 0.00014 -0.00000 0.00001 0.00001 -3.13796 D56 3.13363 0.00015 0.00001 -0.00002 -0.00002 3.13361 D57 0.00838 0.00007 -0.00001 -0.00006 -0.00008 0.00830 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002216 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-3.380669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027579 -0.283193 0.029640 2 6 0 -0.005891 0.005628 1.395497 3 7 0 1.238142 0.059286 2.111393 4 6 0 2.491712 0.318286 1.519511 5 8 0 2.677864 0.616260 0.366939 6 6 0 3.569333 0.178049 2.579612 7 6 0 2.832282 -0.189607 3.862968 8 6 0 1.371978 -0.310034 3.468007 9 8 0 0.474719 -0.662893 4.189800 10 1 0 3.148447 -1.136217 4.302074 11 1 0 2.913889 0.568973 4.643469 12 1 0 4.274296 -0.586427 2.248985 13 1 0 4.119892 1.117762 2.636680 14 6 0 -1.238708 -0.299155 -0.651892 15 6 0 -2.428495 -0.015679 0.007500 16 6 0 -2.399481 0.290214 1.363182 17 6 0 -1.197312 0.310129 2.058486 18 1 0 -1.187225 0.545501 3.110803 19 1 0 -3.317596 0.520843 1.889920 20 1 0 -3.368611 -0.028062 -0.530573 21 1 0 -1.244062 -0.530822 -1.710149 22 1 0 0.889611 -0.488843 -0.497934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396228 0.000000 3 N 2.460292 1.436317 0.000000 4 C 2.988029 2.520150 1.410263 0.000000 5 O 2.870924 2.938255 2.329408 1.204933 0.000000 6 C 4.433156 3.770157 2.380711 1.518140 2.425421 7 C 4.783509 3.765867 2.381437 2.421928 3.591029 8 C 3.712391 2.508678 1.412342 2.333501 3.489983 9 O 4.207541 2.913080 2.328977 3.487322 4.593947 10 H 5.391519 4.438677 3.142861 3.207731 4.333349 11 H 5.537674 4.403611 3.078849 3.162308 4.283300 12 H 4.850110 4.404427 3.107106 2.127967 2.745386 13 H 5.095178 4.449658 3.114607 2.130305 2.735448 14 C 1.389812 2.409260 3.728138 4.360305 4.149161 15 C 2.415876 2.792132 4.228028 5.158115 5.157853 16 C 2.780836 2.410665 3.720948 4.893771 5.184423 17 C 2.415890 1.397054 2.448910 3.728198 4.239345 18 H 3.394860 2.151578 2.667889 4.014774 4.740539 19 H 3.864108 3.387815 4.584412 5.824628 6.186608 20 H 3.397268 3.875405 5.311289 6.218214 6.146588 21 H 2.137293 3.386131 4.594970 5.010758 4.583840 22 H 1.077898 2.152094 2.688961 2.699680 2.273127 6 7 8 9 10 6 C 0.000000 7 C 1.524932 0.000000 8 C 2.419884 1.517559 0.000000 9 O 3.588388 2.426710 1.204396 0.000000 10 H 2.207105 1.090342 2.129340 2.717622 0.000000 11 H 2.200440 1.091460 2.128815 2.769992 1.754777 12 H 1.091197 2.200412 3.160041 4.267247 2.405198 13 H 1.090611 2.207020 3.206359 4.343985 2.966086 14 C 5.812711 6.080208 4.877435 5.148798 6.670052 15 C 6.528954 6.524620 5.148335 5.132171 7.127500 16 C 6.092538 5.818118 4.360561 4.142368 6.438269 17 C 4.796866 4.443368 2.995430 2.878360 5.100121 18 H 4.800211 4.154825 2.721958 2.320885 4.800558 19 H 6.929861 6.497588 5.017252 4.590461 7.097468 20 H 7.605972 7.601340 6.208167 6.120140 8.188683 21 H 6.486395 6.913222 5.805662 6.146629 7.470439 22 H 4.134846 4.783407 3.999167 4.709276 5.344297 11 12 13 14 15 11 H 0.000000 12 H 2.986505 0.000000 13 H 2.404749 1.754539 0.000000 14 C 6.785172 6.236251 6.444917 0.000000 15 C 7.097542 7.090657 7.146933 1.389514 0.000000 16 C 6.250591 6.789142 6.693942 2.399015 1.390067 17 C 4.863241 5.547847 5.409181 2.778325 2.414230 18 H 4.378213 5.643776 5.358896 3.856679 3.389125 19 H 6.812910 7.680612 7.498679 3.384521 2.149852 20 H 8.160697 8.151794 8.211095 2.150510 1.083279 21 H 7.672455 6.791915 7.098222 1.083331 2.149086 22 H 5.625896 4.360181 4.779299 2.142295 3.389568 16 17 18 19 20 16 C 0.000000 17 C 1.388904 0.000000 18 H 2.142176 1.078366 0.000000 19 H 1.083318 2.137386 2.455533 0.000000 20 H 2.151005 3.395901 4.283345 2.482476 0.000000 21 H 3.384443 3.861606 4.939968 4.285562 2.481507 22 H 3.858602 3.395422 4.290233 4.941852 4.283204 21 22 21 H 0.000000 22 H 2.454340 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6172667 0.6186275 0.4638020 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8284752494 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.79D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000064 0.000287 0.000130 Rot= 1.000000 -0.000043 -0.000003 -0.000036 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.891873785 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260853 -0.003321651 0.000714500 2 6 0.000142802 0.006902157 -0.000760421 3 7 0.000574965 -0.007032053 -0.000495950 4 6 -0.000441363 0.003457366 0.000531971 5 8 -0.000003508 -0.000001088 0.000005085 6 6 -0.000003652 0.000003618 -0.000013028 7 6 -0.000007263 -0.000000514 0.000009873 8 6 -0.000004578 -0.000007590 0.000016564 9 8 0.000012512 0.000000694 -0.000001260 10 1 0.000000102 0.000000227 -0.000002220 11 1 0.000001581 0.000000983 -0.000003488 12 1 -0.000000181 0.000000488 0.000000692 13 1 -0.000000102 0.000000208 0.000002446 14 6 -0.000004657 -0.000002746 0.000000900 15 6 0.000000483 0.000001423 -0.000007545 16 6 0.000005782 -0.000000632 0.000006651 17 6 -0.000007247 0.000000445 0.000000317 18 1 -0.000004142 0.000001075 -0.000004676 19 1 -0.000000713 -0.000001157 0.000000072 20 1 -0.000000053 -0.000001108 0.000000572 21 1 0.000000237 0.000000856 -0.000000292 22 1 -0.000000154 -0.000001001 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.007032053 RMS 0.001361311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199793 RMS 0.000456424 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 5 out of 61 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= -3.93D-08 DEPred=-3.38D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.71D-03 DXMaxT set to 6.87D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00053 0.00456 0.00772 0.01884 0.02099 Eigenvalues --- 0.02189 0.02197 0.02210 0.02220 0.02248 Eigenvalues --- 0.02278 0.02482 0.02538 0.03534 0.03810 Eigenvalues --- 0.04834 0.05283 0.05671 0.08635 0.08688 Eigenvalues --- 0.09023 0.10788 0.14980 0.15837 0.15981 Eigenvalues --- 0.15995 0.16009 0.20252 0.21974 0.22291 Eigenvalues --- 0.22644 0.24762 0.24838 0.25139 0.27250 Eigenvalues --- 0.28630 0.29113 0.30242 0.32281 0.34669 Eigenvalues --- 0.34694 0.34705 0.34735 0.35213 0.35605 Eigenvalues --- 0.35613 0.35661 0.35979 0.37798 0.42009 Eigenvalues --- 0.42739 0.46550 0.46657 0.47065 0.47493 Eigenvalues --- 0.50164 0.65639 1.01681 1.029251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.92486064D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94705 0.03402 0.01894 Iteration 1 RMS(Cart)= 0.00009207 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63849 -0.00002 -0.00000 -0.00000 -0.00001 2.63848 R2 2.62636 0.00000 0.00000 0.00000 0.00000 2.62637 R3 2.03693 0.00000 -0.00000 -0.00000 -0.00000 2.03693 R4 2.71425 0.00000 -0.00000 -0.00000 -0.00000 2.71424 R5 2.64005 -0.00000 -0.00000 0.00001 0.00001 2.64006 R6 2.66501 -0.00002 -0.00001 0.00005 0.00004 2.66505 R7 2.66894 -0.00001 0.00001 0.00001 0.00003 2.66897 R8 2.27699 -0.00001 0.00000 -0.00001 -0.00001 2.27699 R9 2.86887 0.00000 0.00000 -0.00003 -0.00003 2.86884 R10 2.88170 0.00004 0.00000 0.00002 0.00002 2.88173 R11 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R12 2.06096 0.00000 -0.00000 0.00000 0.00000 2.06096 R13 2.86777 0.00000 -0.00000 -0.00001 -0.00001 2.86776 R14 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06044 R15 2.06256 -0.00000 0.00000 -0.00001 -0.00000 2.06256 R16 2.27598 -0.00001 -0.00000 -0.00001 -0.00001 2.27597 R17 2.62580 0.00001 -0.00000 -0.00001 -0.00001 2.62579 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.62685 0.00002 0.00000 0.00001 0.00001 2.62686 R20 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R21 2.62465 -0.00000 -0.00000 -0.00001 -0.00001 2.62464 R22 2.04717 0.00000 0.00000 0.00000 0.00000 2.04718 R23 2.03782 -0.00000 0.00000 -0.00001 -0.00001 2.03781 A1 2.08935 -0.00002 -0.00000 0.00002 0.00001 2.08936 A2 2.10024 0.00001 0.00000 -0.00000 0.00000 2.10024 A3 2.09359 0.00001 0.00000 -0.00002 -0.00002 2.09357 A4 2.10455 -0.00001 0.00002 -0.00004 -0.00002 2.10453 A5 2.08987 0.00005 0.00000 -0.00002 -0.00002 2.08986 A6 2.08744 0.00002 -0.00002 0.00006 0.00004 2.08748 A7 2.17434 0.00000 0.00002 -0.00004 -0.00003 2.17432 A8 2.15444 0.00003 -0.00002 0.00006 0.00004 2.15448 A9 1.94650 0.00011 -0.00000 -0.00001 -0.00001 1.94649 A10 2.19469 0.00003 0.00001 -0.00001 -0.00001 2.19469 A11 1.89750 -0.00005 0.00000 -0.00000 -0.00000 1.89750 A12 2.19091 0.00003 -0.00001 0.00002 0.00001 2.19092 A13 1.84092 0.00001 -0.00000 0.00001 0.00001 1.84093 A14 1.88780 -0.00001 -0.00001 0.00002 0.00001 1.88781 A15 1.89155 0.00000 0.00000 0.00001 0.00001 1.89156 A16 1.98051 0.00015 0.00000 -0.00001 -0.00001 1.98050 A17 1.99073 -0.00016 0.00000 -0.00003 -0.00002 1.99070 A18 1.86855 0.00000 -0.00000 0.00001 0.00000 1.86855 A19 1.83921 0.00003 -0.00000 0.00000 0.00000 1.83921 A20 1.99115 0.00014 0.00001 -0.00001 -0.00000 1.99115 A21 1.98025 -0.00016 -0.00001 -0.00003 -0.00004 1.98021 A22 1.89120 -0.00002 0.00001 0.00000 0.00001 1.89121 A23 1.88937 -0.00000 -0.00001 0.00001 0.00001 1.88938 A24 1.86892 0.00001 -0.00000 0.00003 0.00003 1.86895 A25 1.89698 -0.00006 -0.00001 -0.00000 -0.00001 1.89697 A26 2.19157 0.00004 -0.00000 0.00002 0.00002 2.19159 A27 2.19464 0.00002 0.00001 -0.00002 -0.00001 2.19462 A28 2.10729 -0.00000 0.00000 0.00000 0.00000 2.10729 A29 2.07806 -0.00000 -0.00000 0.00000 -0.00000 2.07806 A30 2.09782 0.00000 0.00000 -0.00000 0.00000 2.09782 A31 2.08269 0.00001 0.00000 -0.00001 -0.00001 2.08268 A32 2.10024 -0.00000 0.00000 0.00001 0.00001 2.10025 A33 2.10024 -0.00000 -0.00000 0.00001 0.00001 2.10024 A34 2.10534 0.00000 -0.00000 0.00001 0.00001 2.10536 A35 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A36 2.07955 -0.00000 0.00000 -0.00001 -0.00000 2.07955 A37 2.09146 -0.00003 0.00000 0.00000 0.00000 2.09146 A38 2.09751 0.00002 0.00000 0.00003 0.00003 2.09754 A39 2.09410 0.00001 -0.00000 -0.00003 -0.00003 2.09407 D1 -3.11493 -0.00064 -0.00002 0.00001 -0.00001 -3.11494 D2 -0.02886 0.00056 -0.00000 0.00002 0.00001 -0.02884 D3 0.02171 -0.00071 -0.00002 0.00005 0.00003 0.02174 D4 3.10779 0.00049 -0.00001 0.00006 0.00005 3.10784 D5 0.01295 -0.00022 0.00000 -0.00000 0.00000 0.01295 D6 -3.13474 -0.00015 0.00000 -0.00002 -0.00002 -3.13476 D7 -3.12372 -0.00015 0.00001 -0.00004 -0.00003 -3.12375 D8 0.01177 -0.00008 0.00001 -0.00007 -0.00005 0.01172 D9 0.41888 0.00320 0.00000 0.00000 -0.00000 0.41888 D10 -2.57638 0.00187 0.00007 -0.00010 -0.00004 -2.57642 D11 -2.66727 0.00200 -0.00001 -0.00000 -0.00002 -2.66729 D12 0.62065 0.00067 0.00005 -0.00011 -0.00006 0.62059 D13 0.02874 -0.00056 0.00000 -0.00000 0.00000 0.02874 D14 -3.12917 -0.00048 0.00000 0.00000 0.00001 -3.12916 D15 3.11536 0.00063 0.00002 0.00000 0.00002 3.11538 D16 -0.04254 0.00070 0.00002 0.00001 0.00002 -0.04252 D17 0.09367 -0.00075 0.00002 -0.00012 -0.00010 0.09357 D18 -3.06107 -0.00069 0.00003 -0.00014 -0.00012 -3.06119 D19 3.10409 0.00043 -0.00004 -0.00002 -0.00006 3.10403 D20 -0.05065 0.00050 -0.00004 -0.00004 -0.00008 -0.05072 D21 3.09374 0.00067 0.00003 0.00013 0.00016 3.09390 D22 -0.04684 0.00074 0.00002 0.00014 0.00016 -0.04668 D23 0.08156 -0.00050 0.00008 0.00004 0.00013 0.08169 D24 -3.05902 -0.00043 0.00007 0.00005 0.00013 -3.05890 D25 -0.00064 -0.00029 -0.00002 0.00002 0.00000 -0.00064 D26 2.12387 -0.00012 -0.00003 0.00002 -0.00000 2.12386 D27 -2.13922 -0.00012 -0.00003 0.00004 0.00002 -2.13920 D28 3.12784 -0.00023 -0.00002 -0.00000 -0.00002 3.12782 D29 -1.03084 -0.00005 -0.00002 -0.00000 -0.00002 -1.03086 D30 0.98926 -0.00005 -0.00002 0.00002 -0.00000 0.98926 D31 0.04646 0.00000 0.00007 0.00000 0.00007 0.04653 D32 2.11875 0.00008 0.00008 0.00000 0.00009 2.11884 D33 -2.01758 0.00007 0.00009 -0.00000 0.00009 -2.01750 D34 -2.01690 -0.00008 0.00008 -0.00002 0.00006 -2.01684 D35 0.05539 0.00000 0.00009 -0.00002 0.00007 0.05546 D36 2.20224 -0.00000 0.00009 -0.00002 0.00007 2.20232 D37 2.12008 -0.00007 0.00008 0.00000 0.00008 2.12016 D38 -2.09082 0.00000 0.00009 0.00000 0.00009 -2.09072 D39 0.05604 -0.00000 0.00009 0.00000 0.00010 0.05613 D40 -0.07774 0.00029 -0.00009 -0.00003 -0.00012 -0.07786 D41 3.06284 0.00022 -0.00009 -0.00004 -0.00012 3.06272 D42 -2.21566 0.00012 -0.00011 -0.00001 -0.00013 -2.21578 D43 0.92493 0.00004 -0.00010 -0.00002 -0.00013 0.92480 D44 2.04634 0.00012 -0.00011 -0.00006 -0.00017 2.04618 D45 -1.09626 0.00005 -0.00010 -0.00007 -0.00017 -1.09643 D46 0.00320 -0.00011 -0.00000 -0.00003 -0.00003 0.00317 D47 3.13947 0.00004 0.00000 0.00002 0.00002 3.13949 D48 -3.13222 -0.00019 -0.00000 -0.00001 -0.00001 -3.13223 D49 0.00405 -0.00004 -0.00000 0.00004 0.00004 0.00409 D50 -0.00336 0.00012 0.00000 0.00004 0.00004 -0.00331 D51 3.13352 0.00019 -0.00000 0.00004 0.00004 3.13356 D52 -3.13963 -0.00004 -0.00000 -0.00000 -0.00001 -3.13963 D53 -0.00275 0.00004 -0.00000 -0.00001 -0.00001 -0.00276 D54 -0.01265 0.00022 -0.00000 -0.00003 -0.00003 -0.01268 D55 -3.13796 0.00015 -0.00000 -0.00003 -0.00003 -3.13799 D56 3.13361 0.00015 0.00000 -0.00003 -0.00003 3.13359 D57 0.00830 0.00007 0.00000 -0.00003 -0.00003 0.00827 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.570813D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0779 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4363 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3971 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4103 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4123 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2049 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5181 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5249 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0912 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0906 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5176 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0903 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0915 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3895 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3901 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3889 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0784 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.7108 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3347 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.9539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5816 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.741 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 119.6016 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.5807 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4401 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.5263 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.7466 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.719 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 125.5298 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4772 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.1629 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3777 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.4746 -DE/DX = 0.0002 ! ! A17 A(7,6,13) 114.0602 -DE/DX = -0.0002 ! ! A18 A(12,6,13) 107.0599 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3788 -DE/DX = 0.0 ! ! A20 A(6,7,10) 114.0847 -DE/DX = 0.0001 ! ! A21 A(6,7,11) 113.4601 -DE/DX = -0.0002 ! ! A22 A(8,7,10) 108.3576 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.253 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0813 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.6887 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 125.5679 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.7433 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.7387 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.0642 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1961 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.3295 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.3351 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.3347 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.6273 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2224 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.1497 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.8317 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.1785 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.9833 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.4726 -DE/DX = -0.0006 ! ! D2 D(14,1,2,17) -1.6533 -DE/DX = 0.0006 ! ! D3 D(22,1,2,3) 1.2441 -DE/DX = -0.0007 ! ! D4 D(22,1,2,17) 178.0634 -DE/DX = 0.0005 ! ! D5 D(2,1,14,15) 0.7418 -DE/DX = -0.0002 ! ! D6 D(2,1,14,21) -179.6075 -DE/DX = -0.0002 ! ! D7 D(22,1,14,15) -178.976 -DE/DX = -0.0002 ! ! D8 D(22,1,14,21) 0.6747 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 24.0002 -DE/DX = 0.0032 ! ! D10 D(1,2,3,8) -147.6157 -DE/DX = 0.0019 ! ! D11 D(17,2,3,4) -152.8236 -DE/DX = 0.002 ! ! D12 D(17,2,3,8) 35.5606 -DE/DX = 0.0007 ! ! D13 D(1,2,17,16) 1.6465 -DE/DX = -0.0006 ! ! D14 D(1,2,17,18) -179.2882 -DE/DX = -0.0005 ! ! D15 D(3,2,17,16) 178.4972 -DE/DX = 0.0006 ! ! D16 D(3,2,17,18) -2.4375 -DE/DX = 0.0007 ! ! D17 D(2,3,4,5) 5.367 -DE/DX = -0.0008 ! ! D18 D(2,3,4,6) -175.3863 -DE/DX = -0.0007 ! ! D19 D(8,3,4,5) 177.8514 -DE/DX = 0.0004 ! ! D20 D(8,3,4,6) -2.9018 -DE/DX = 0.0005 ! ! D21 D(2,3,8,7) 177.2584 -DE/DX = 0.0007 ! ! D22 D(2,3,8,9) -2.6838 -DE/DX = 0.0007 ! ! D23 D(4,3,8,7) 4.6731 -DE/DX = -0.0005 ! ! D24 D(4,3,8,9) -175.2691 -DE/DX = -0.0004 ! ! D25 D(3,4,6,7) -0.0367 -DE/DX = -0.0003 ! ! D26 D(3,4,6,12) 121.6885 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -122.5682 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 179.2121 -DE/DX = -0.0002 ! ! D29 D(5,4,6,12) -59.0627 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 56.6806 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 2.6618 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 121.3954 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -115.5989 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -115.5601 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 3.1736 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 126.1792 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 121.4714 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -119.795 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 3.2107 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -4.4541 -DE/DX = 0.0003 ! ! D41 D(6,7,8,9) 175.488 -DE/DX = 0.0002 ! ! D42 D(10,7,8,3) -126.9478 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 52.9943 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 117.2468 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -62.8111 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1835 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.8786 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.4632 -DE/DX = -0.0002 ! ! D49 D(21,14,15,20) 0.2318 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1923 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.5375 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) -179.8873 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1576 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.7246 -DE/DX = 0.0002 ! ! D55 D(15,16,17,18) -179.7918 -DE/DX = 0.0001 ! ! D56 D(19,16,17,2) 179.5428 -DE/DX = 0.0001 ! ! D57 D(19,16,17,18) 0.4756 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01578241 RMS(Int)= 0.00735528 Iteration 2 RMS(Cart)= 0.00019461 RMS(Int)= 0.00735470 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00735470 Iteration 1 RMS(Cart)= 0.00928302 RMS(Int)= 0.00431781 Iteration 2 RMS(Cart)= 0.00545696 RMS(Int)= 0.00481285 Iteration 3 RMS(Cart)= 0.00320633 RMS(Int)= 0.00547979 Iteration 4 RMS(Cart)= 0.00188342 RMS(Int)= 0.00595904 Iteration 5 RMS(Cart)= 0.00110616 RMS(Int)= 0.00626334 Iteration 6 RMS(Cart)= 0.00064960 RMS(Int)= 0.00644870 Iteration 7 RMS(Cart)= 0.00038146 RMS(Int)= 0.00655963 Iteration 8 RMS(Cart)= 0.00022400 RMS(Int)= 0.00662545 Iteration 9 RMS(Cart)= 0.00013153 RMS(Int)= 0.00666433 Iteration 10 RMS(Cart)= 0.00007723 RMS(Int)= 0.00668723 Iteration 11 RMS(Cart)= 0.00004535 RMS(Int)= 0.00670071 Iteration 12 RMS(Cart)= 0.00002663 RMS(Int)= 0.00670863 Iteration 13 RMS(Cart)= 0.00001564 RMS(Int)= 0.00671328 Iteration 14 RMS(Cart)= 0.00000918 RMS(Int)= 0.00671602 Iteration 15 RMS(Cart)= 0.00000539 RMS(Int)= 0.00671762 Iteration 16 RMS(Cart)= 0.00000317 RMS(Int)= 0.00671856 Iteration 17 RMS(Cart)= 0.00000186 RMS(Int)= 0.00671912 Iteration 18 RMS(Cart)= 0.00000109 RMS(Int)= 0.00671944 Iteration 19 RMS(Cart)= 0.00000064 RMS(Int)= 0.00671963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033093 -0.318601 0.033131 2 6 0 -0.001653 0.017668 1.387844 3 7 0 1.242733 0.047647 2.104544 4 6 0 2.491977 0.354615 1.527249 5 8 0 2.676568 0.694913 0.386130 6 6 0 3.567511 0.200206 2.587779 7 6 0 2.830876 -0.214879 3.857519 8 6 0 1.373764 -0.346128 3.454108 9 8 0 0.477982 -0.726151 4.163891 10 1 0 3.157856 -1.167057 4.276247 11 1 0 2.899170 0.526779 4.655409 12 1 0 4.288214 -0.539733 2.235778 13 1 0 4.099987 1.147756 2.678258 14 6 0 -1.246773 -0.335146 -0.643848 15 6 0 -2.429720 -0.014103 0.010969 16 6 0 -2.391900 0.325893 1.358463 17 6 0 -1.187186 0.347016 2.049303 18 1 0 -1.170620 0.604701 3.096317 19 1 0 -3.305249 0.580370 1.882551 20 1 0 -3.371946 -0.028330 -0.523353 21 1 0 -1.259797 -0.599248 -1.694464 22 1 0 0.878498 -0.558189 -0.489907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396179 0.000000 3 N 2.460208 1.436333 0.000000 4 C 3.010247 2.520151 1.410004 0.000000 5 O 2.914460 2.938530 2.329760 1.205001 0.000000 6 C 4.445193 3.769894 2.379366 1.518335 2.426061 7 C 4.779019 3.765182 2.379925 2.422672 3.591946 8 C 3.699066 2.508698 1.411931 2.335429 3.491926 9 O 4.182161 2.913718 2.329059 3.489429 4.596159 10 H 5.376437 4.441728 3.139984 3.211834 4.339537 11 H 5.538799 4.398972 3.079004 3.159246 4.278383 12 H 4.855332 4.408248 3.104383 2.127989 2.746443 13 H 5.121450 4.445865 3.115010 2.130631 2.735880 14 C 1.389818 2.408853 3.727979 4.378091 4.185030 15 C 2.415995 2.791469 4.227739 5.163154 5.168909 16 C 2.781339 2.410217 3.720835 4.886877 5.174067 17 C 2.416594 1.396956 2.448914 3.716025 4.220873 18 H 3.395521 2.151736 2.667994 3.992385 4.706814 19 H 3.864649 3.387493 4.584453 5.812489 6.167213 20 H 3.397333 3.874747 5.311015 6.223923 6.159120 21 H 2.137323 3.385873 4.594953 5.036377 4.636668 22 H 1.077947 2.152261 2.689030 2.739606 2.360246 6 7 8 9 10 6 C 0.000000 7 C 1.525506 0.000000 8 C 2.421060 1.517611 0.000000 9 O 3.589910 2.427215 1.204423 0.000000 10 H 2.210917 1.090363 2.129042 2.718225 0.000000 11 H 2.197367 1.091489 2.128839 2.770122 1.754925 12 H 1.091250 2.204407 3.164779 4.274370 2.415525 13 H 1.090673 2.204104 3.204048 4.340225 2.966403 14 C 5.823001 6.074866 4.864214 5.122696 6.655837 15 C 6.530900 6.519979 5.141199 5.119423 7.123405 16 C 6.086180 5.815076 4.361601 4.148909 6.445320 17 C 4.787343 4.441869 3.002065 2.897577 5.111858 18 H 4.782480 4.154890 2.739704 2.372503 4.823594 19 H 6.919299 6.494994 5.022086 4.606988 7.110204 20 H 7.608380 7.596174 6.200239 6.105666 8.183592 21 H 6.502279 6.906943 5.788566 6.111980 7.448990 22 H 4.156694 4.778050 3.980642 4.674019 5.318122 11 12 13 14 15 11 H 0.000000 12 H 2.986889 0.000000 13 H 2.395141 1.754661 0.000000 14 C 6.783354 6.242610 6.467088 0.000000 15 C 7.089460 7.096245 7.148525 1.389683 0.000000 16 C 6.237438 6.792857 6.675471 2.399487 1.390239 17 C 4.849991 5.549874 5.384326 2.778841 2.414353 18 H 4.358903 5.643502 5.314977 3.857194 3.389339 19 H 6.796060 7.683754 7.469444 3.384994 2.150062 20 H 8.151971 8.157965 8.213603 2.150585 1.083279 21 H 7.673710 6.799321 7.134424 1.083380 2.149329 22 H 5.633343 4.365302 4.829649 2.142481 3.389869 16 17 18 19 20 16 C 0.000000 17 C 1.388899 0.000000 18 H 2.142288 1.078385 0.000000 19 H 1.083344 2.137393 2.455699 0.000000 20 H 2.151092 3.395971 4.283524 2.482608 0.000000 21 H 3.384952 3.862186 4.940549 4.286071 2.481657 22 H 3.859220 3.396180 4.290944 4.942531 4.283474 21 22 21 H 0.000000 22 H 2.454577 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6160725 0.6158864 0.4655911 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.4956514210 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.002330 0.031367 -0.003028 Rot= 0.999981 -0.005480 0.000143 -0.002903 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.892531870 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204365 -0.001688160 0.001514672 2 6 -0.000248662 0.003009402 0.000000933 3 7 0.000063081 -0.004438498 -0.000583822 4 6 -0.000235354 0.003011673 0.000217997 5 8 -0.001241313 -0.000432979 0.000063573 6 6 -0.000031972 0.000105669 0.000102592 7 6 0.000088336 0.000105280 -0.000002111 8 6 0.000102175 -0.000451848 -0.000140579 9 8 -0.000255965 0.000303175 -0.000472432 10 1 0.000253074 0.000022805 -0.000214958 11 1 -0.000168079 -0.000186989 0.000181174 12 1 -0.000083711 -0.000149502 0.000309213 13 1 0.000062714 -0.000053914 -0.000295032 14 6 0.000230045 0.000094157 -0.000382577 15 6 0.000217662 -0.000136956 0.000281364 16 6 -0.000195472 0.000153363 0.000015860 17 6 0.000842665 0.000623110 -0.000803427 18 1 0.000130654 0.000095892 0.000322895 19 1 -0.000012887 -0.000039710 -0.000045582 20 1 0.000037034 0.000014430 0.000007061 21 1 -0.000058611 0.000012269 0.000028265 22 1 0.000708949 0.000027332 -0.000105079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438498 RMS 0.000862968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980527 RMS 0.000542354 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00053 0.00456 0.00772 0.01884 0.02099 Eigenvalues --- 0.02189 0.02197 0.02210 0.02220 0.02247 Eigenvalues --- 0.02278 0.02482 0.02535 0.03534 0.03807 Eigenvalues --- 0.04831 0.05283 0.05671 0.08640 0.08687 Eigenvalues --- 0.09030 0.10789 0.14979 0.15837 0.15981 Eigenvalues --- 0.15995 0.16009 0.20259 0.21976 0.22298 Eigenvalues --- 0.22650 0.24798 0.24886 0.25161 0.27247 Eigenvalues --- 0.28632 0.29115 0.30236 0.32265 0.34669 Eigenvalues --- 0.34694 0.34705 0.34735 0.35216 0.35605 Eigenvalues --- 0.35613 0.35661 0.35978 0.37802 0.42009 Eigenvalues --- 0.42743 0.46551 0.46657 0.47066 0.47493 Eigenvalues --- 0.50153 0.65624 1.01681 1.029251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36877233D-04 EMin= 5.25023370D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01707150 RMS(Int)= 0.00011652 Iteration 2 RMS(Cart)= 0.00021535 RMS(Int)= 0.00001881 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001881 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000285 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00101 0.00000 -0.00221 -0.00220 2.63620 R2 2.62637 -0.00018 0.00000 -0.00016 -0.00016 2.62621 R3 2.03702 0.00064 0.00000 0.00139 0.00139 2.03841 R4 2.71428 -0.00172 0.00000 -0.00352 -0.00352 2.71075 R5 2.63986 -0.00094 0.00000 -0.00234 -0.00233 2.63753 R6 2.66452 -0.00125 0.00000 -0.00214 -0.00213 2.66239 R7 2.66816 -0.00078 0.00000 -0.00275 -0.00274 2.66543 R8 2.27712 -0.00037 0.00000 -0.00049 -0.00049 2.27663 R9 2.86924 0.00009 0.00000 0.00044 0.00043 2.86967 R10 2.88279 0.00030 0.00000 0.00149 0.00148 2.88427 R11 2.06216 -0.00005 0.00000 -0.00027 -0.00027 2.06189 R12 2.06107 -0.00004 0.00000 0.00002 0.00002 2.06110 R13 2.86787 0.00027 0.00000 0.00096 0.00096 2.86883 R14 2.06049 -0.00003 0.00000 0.00017 0.00017 2.06066 R15 2.06262 -0.00001 0.00000 -0.00033 -0.00033 2.06229 R16 2.27603 -0.00018 0.00000 -0.00015 -0.00015 2.27588 R17 2.62612 0.00013 0.00000 0.00041 0.00040 2.62652 R18 2.04729 -0.00003 0.00000 -0.00017 -0.00017 2.04712 R19 2.62717 0.00009 0.00000 0.00025 0.00024 2.62741 R20 2.04710 -0.00004 0.00000 -0.00000 -0.00000 2.04710 R21 2.62464 0.00004 0.00000 0.00007 0.00007 2.62470 R22 2.04722 -0.00002 0.00000 -0.00013 -0.00013 2.04709 R23 2.03785 0.00034 0.00000 0.00138 0.00138 2.03923 A1 2.08882 -0.00010 0.00000 -0.00075 -0.00073 2.08809 A2 2.10052 -0.00024 0.00000 -0.00103 -0.00104 2.09948 A3 2.09382 0.00034 0.00000 0.00178 0.00177 2.09559 A4 2.10447 -0.00169 0.00000 -0.00261 -0.00271 2.10175 A5 2.09106 0.00084 0.00000 0.00288 0.00280 2.09387 A6 2.08754 0.00086 0.00000 -0.00064 -0.00075 2.08680 A7 2.17467 -0.00191 0.00000 -0.00330 -0.00334 2.17133 A8 2.15498 0.00116 0.00000 -0.00088 -0.00092 2.15406 A9 1.94963 0.00080 0.00000 0.00298 0.00295 1.95258 A10 2.19558 -0.00135 0.00000 -0.00379 -0.00378 2.19180 A11 1.89598 -0.00011 0.00000 -0.00133 -0.00134 1.89464 A12 2.19156 0.00146 0.00000 0.00513 0.00513 2.19670 A13 1.84107 -0.00020 0.00000 0.00007 0.00004 1.84110 A14 1.88755 0.00026 0.00000 0.00155 0.00156 1.88910 A15 1.89170 -0.00010 0.00000 -0.00011 -0.00010 1.89160 A16 1.98548 -0.00017 0.00000 -0.00444 -0.00443 1.98105 A17 1.98569 0.00023 0.00000 0.00318 0.00318 1.98887 A18 1.86859 -0.00002 0.00000 -0.00010 -0.00011 1.86849 A19 1.83994 -0.00012 0.00000 -0.00022 -0.00025 1.83969 A20 1.99594 -0.00014 0.00000 -0.00649 -0.00648 1.98945 A21 1.97507 0.00018 0.00000 0.00554 0.00555 1.98062 A22 1.89071 0.00022 0.00000 0.00059 0.00059 1.89130 A23 1.88931 -0.00010 0.00000 0.00103 0.00103 1.89034 A24 1.86909 -0.00003 0.00000 -0.00025 -0.00024 1.86884 A25 1.89554 -0.00035 0.00000 -0.00105 -0.00105 1.89448 A26 2.19230 -0.00046 0.00000 -0.00333 -0.00333 2.18897 A27 2.19534 0.00081 0.00000 0.00439 0.00439 2.19974 A28 2.10724 -0.00038 0.00000 -0.00173 -0.00173 2.10551 A29 2.07804 0.00025 0.00000 0.00195 0.00195 2.07999 A30 2.09790 0.00013 0.00000 -0.00022 -0.00022 2.09768 A31 2.08295 0.00021 0.00000 0.00201 0.00200 2.08494 A32 2.10012 -0.00011 0.00000 -0.00104 -0.00103 2.09908 A33 2.10012 -0.00010 0.00000 -0.00098 -0.00097 2.09915 A34 2.10531 -0.00024 0.00000 -0.00156 -0.00156 2.10375 A35 2.09833 0.00007 0.00000 -0.00023 -0.00023 2.09811 A36 2.07954 0.00017 0.00000 0.00178 0.00179 2.08132 A37 2.09094 -0.00034 0.00000 -0.00096 -0.00094 2.09000 A38 2.09789 0.00004 0.00000 -0.00127 -0.00128 2.09661 A39 2.09427 0.00029 0.00000 0.00219 0.00218 2.09645 D1 -3.13588 -0.00011 0.00000 0.01529 0.01529 -3.12058 D2 -0.01056 0.00015 0.00000 -0.01075 -0.01076 -0.02132 D3 -0.00159 -0.00023 0.00000 0.01526 0.01527 0.01368 D4 3.12373 0.00003 0.00000 -0.01078 -0.01079 3.11294 D5 0.00563 -0.00012 0.00000 0.00299 0.00298 0.00861 D6 -3.13968 -0.00007 0.00000 0.00219 0.00218 -3.13750 D7 -3.12869 -0.00001 0.00000 0.00303 0.00302 -3.12567 D8 0.00919 0.00005 0.00000 0.00223 0.00222 0.01141 D9 0.52360 0.00198 0.00000 0.00000 0.00001 0.52360 D10 -2.51516 0.00123 0.00000 0.01569 0.01569 -2.49947 D11 -2.60175 0.00172 0.00000 0.02595 0.02593 -2.57583 D12 0.64268 0.00097 0.00000 0.04165 0.04161 0.68429 D13 0.01047 -0.00011 0.00000 0.01221 0.01223 0.02270 D14 3.13822 -0.00008 0.00000 0.00955 0.00958 -3.13539 D15 3.13594 0.00012 0.00000 -0.01359 -0.01363 3.12232 D16 -0.01949 0.00015 0.00000 -0.01625 -0.01628 -0.03576 D17 0.06891 -0.00069 0.00000 0.00500 0.00501 0.07391 D18 -3.08360 -0.00048 0.00000 0.00569 0.00569 -3.07791 D19 3.11820 0.00003 0.00000 -0.00924 -0.00925 3.10895 D20 -0.03431 0.00024 0.00000 -0.00855 -0.00856 -0.04287 D21 3.11577 0.00028 0.00000 -0.01404 -0.01406 3.10171 D22 -0.02241 0.00033 0.00000 -0.01658 -0.01659 -0.03900 D23 0.06525 -0.00023 0.00000 0.00017 0.00018 0.06543 D24 -3.07293 -0.00018 0.00000 -0.00237 -0.00235 -3.07528 D25 -0.01027 -0.00016 0.00000 0.01313 0.01313 0.00286 D26 2.12004 -0.00033 0.00000 0.00876 0.00876 2.12880 D27 -2.14304 -0.00027 0.00000 0.00940 0.00940 -2.13365 D28 3.12044 0.00003 0.00000 0.01375 0.01375 3.13419 D29 -1.03243 -0.00014 0.00000 0.00938 0.00937 -1.02306 D30 0.98767 -0.00008 0.00000 0.01001 0.01002 0.99768 D31 0.04656 0.00001 0.00000 -0.01263 -0.01263 0.03393 D32 2.12143 0.00012 0.00000 -0.01571 -0.01571 2.10572 D33 -2.01505 0.00011 0.00000 -0.01674 -0.01674 -2.03179 D34 -2.01931 -0.00009 0.00000 -0.01212 -0.01212 -2.03143 D35 0.05555 0.00002 0.00000 -0.01520 -0.01520 0.04036 D36 2.20226 0.00001 0.00000 -0.01623 -0.01623 2.18603 D37 2.11764 -0.00011 0.00000 -0.01095 -0.01095 2.10669 D38 -2.09067 -0.00000 0.00000 -0.01404 -0.01404 -2.10471 D39 0.05603 -0.00001 0.00000 -0.01506 -0.01507 0.04096 D40 -0.06822 0.00015 0.00000 0.00819 0.00819 -0.06003 D41 3.06996 0.00010 0.00000 0.01072 0.01072 3.08067 D42 -2.21195 0.00026 0.00000 0.01568 0.01568 -2.19627 D43 0.92622 0.00021 0.00000 0.01821 0.01821 0.94443 D44 2.05014 0.00024 0.00000 0.01513 0.01512 2.06526 D45 -1.09487 0.00019 0.00000 0.01765 0.01765 -1.07722 D46 -0.00056 0.00005 0.00000 0.00329 0.00329 0.00274 D47 3.14071 0.00003 0.00000 -0.00022 -0.00022 3.14049 D48 -3.13839 -0.00000 0.00000 0.00410 0.00409 -3.13429 D49 0.00287 -0.00002 0.00000 0.00058 0.00058 0.00345 D50 0.00045 -0.00001 0.00000 -0.00182 -0.00182 -0.00137 D51 3.13968 0.00002 0.00000 -0.00341 -0.00340 3.13628 D52 -3.14081 0.00001 0.00000 0.00170 0.00170 -3.13911 D53 -0.00158 0.00004 0.00000 0.00011 0.00011 -0.00147 D54 -0.00542 0.00004 0.00000 -0.00592 -0.00592 -0.01134 D55 -3.13320 0.00002 0.00000 -0.00324 -0.00324 -3.13644 D56 3.13851 0.00001 0.00000 -0.00434 -0.00434 3.13417 D57 0.01073 -0.00001 0.00000 -0.00167 -0.00166 0.00906 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.055328 0.001800 NO RMS Displacement 0.017093 0.001200 NO Predicted change in Energy=-6.889728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030674 -0.335614 0.043996 2 6 0 -0.005092 0.005943 1.396311 3 7 0 1.237734 0.048471 2.111347 4 6 0 2.481111 0.363684 1.528610 5 8 0 2.653410 0.705148 0.386193 6 6 0 3.561621 0.214616 2.585164 7 6 0 2.834157 -0.225015 3.852872 8 6 0 1.374885 -0.356469 3.455473 9 8 0 0.479811 -0.741837 4.163135 10 1 0 3.170654 -1.184464 4.246969 11 1 0 2.903893 0.498157 4.667201 12 1 0 4.291044 -0.513634 2.227242 13 1 0 4.082326 1.168126 2.681493 14 6 0 -1.240870 -0.347335 -0.639116 15 6 0 -2.423595 -0.012288 0.009504 16 6 0 -2.389900 0.340426 1.353964 17 6 0 -1.187491 0.358091 2.048974 18 1 0 -1.169772 0.628292 3.093565 19 1 0 -3.303709 0.608517 1.870263 20 1 0 -3.363476 -0.022416 -0.529024 21 1 0 -1.252534 -0.617420 -1.688133 22 1 0 0.883670 -0.582979 -0.472086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395016 0.000000 3 N 2.455671 1.434469 0.000000 4 C 3.000361 2.515291 1.408875 0.000000 5 O 2.899067 2.928628 2.326267 1.204742 0.000000 6 C 4.434509 3.765417 2.377511 1.518561 2.429186 7 C 4.767287 3.761565 2.378292 2.423510 3.593847 8 C 3.689744 2.505161 1.410483 2.335628 3.490292 9 O 4.170482 2.906823 2.325697 3.488280 4.591687 10 H 5.351078 4.430427 3.133240 3.203390 4.329407 11 H 5.539032 4.404905 3.083941 3.169791 4.293322 12 H 4.845153 4.406495 3.106782 2.129232 2.748952 13 H 5.112181 4.439522 3.109727 2.130764 2.743092 14 C 1.389732 2.407263 3.723599 4.365517 4.162259 15 C 2.414912 2.787960 4.222175 5.148319 5.141263 16 C 2.781904 2.408522 3.717337 4.874196 5.148259 17 C 2.416482 1.395723 2.445704 3.705327 4.199739 18 H 3.395074 2.150458 2.664025 3.980961 4.685348 19 H 3.865151 3.386532 4.582191 5.800070 6.139957 20 H 3.396176 3.871235 5.305442 6.208231 6.129428 21 H 2.138370 3.385039 4.591393 5.024949 4.616103 22 H 1.078682 2.151193 2.682949 2.729611 2.351147 6 7 8 9 10 6 C 0.000000 7 C 1.526290 0.000000 8 C 2.421857 1.518118 0.000000 9 O 3.591984 2.430291 1.204346 0.000000 10 H 2.207232 1.090452 2.129983 2.728293 0.000000 11 H 2.201790 1.091316 2.129914 2.769086 1.754699 12 H 1.091107 2.201929 3.168160 4.280801 2.405116 13 H 1.090686 2.207011 3.202136 4.338357 2.969266 14 C 5.811686 6.066199 4.858799 5.116444 6.635975 15 C 6.519841 6.516187 5.140196 5.120025 7.115176 16 C 6.078839 5.818508 4.367563 4.159083 6.450932 17 C 4.781438 4.446090 3.009087 2.908508 5.118993 18 H 4.776576 4.163668 2.752455 2.396322 4.843111 19 H 6.913682 6.503762 5.033223 4.625553 7.126071 20 H 7.596797 7.592939 6.199990 6.107764 8.176511 21 H 6.490719 6.896214 5.781705 6.103592 7.423717 22 H 4.141782 4.757919 3.964634 4.655492 5.278405 11 12 13 14 15 11 H 0.000000 12 H 2.983506 0.000000 13 H 2.404288 1.754487 0.000000 14 C 6.786083 6.232636 6.454417 0.000000 15 C 7.094844 7.089153 7.131614 1.389894 0.000000 16 C 6.247131 6.791689 6.658613 2.401178 1.390365 17 C 4.859439 5.550318 5.369098 2.779623 2.413415 18 H 4.368982 5.645797 5.295825 3.858732 3.390257 19 H 6.809505 7.685501 7.451495 3.386140 2.149982 20 H 8.157920 8.150459 8.195413 2.150151 1.083278 21 H 7.675328 6.787650 7.123380 1.083290 2.149313 22 H 5.626937 4.347572 4.821082 2.144084 3.390519 16 17 18 19 20 16 C 0.000000 17 C 1.388934 0.000000 18 H 2.144245 1.079117 0.000000 19 H 1.083275 2.138464 2.459786 0.000000 20 H 2.150616 3.394962 4.284730 2.481578 0.000000 21 H 3.386064 3.862877 4.941992 4.286307 2.480654 22 H 3.860491 3.395741 4.289249 4.943724 4.284358 21 22 21 H 0.000000 22 H 2.458317 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6174154 0.6169035 0.4673964 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9945874714 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004655 0.001678 0.002460 Rot= 0.999999 -0.000762 -0.000153 -0.000670 Ang= -0.12 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892601331 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278451 -0.002592208 0.000655679 2 6 0.000194832 0.005438917 -0.000638772 3 7 0.000538445 -0.005576097 -0.000526527 4 6 -0.000501381 0.002709515 0.000585238 5 8 -0.000043231 -0.000003228 -0.000053758 6 6 0.000027310 -0.000012244 0.000046434 7 6 0.000029513 0.000005014 -0.000036005 8 6 0.000014803 0.000026163 -0.000029255 9 8 -0.000010248 0.000023793 0.000020634 10 1 0.000003668 -0.000001507 -0.000002326 11 1 -0.000003666 -0.000002427 0.000017100 12 1 0.000008274 -0.000006347 -0.000002044 13 1 -0.000007016 -0.000002720 -0.000009009 14 6 -0.000005565 0.000001879 -0.000009790 15 6 0.000000777 -0.000004801 0.000012906 16 6 -0.000022025 0.000014606 -0.000032352 17 6 -0.000011582 -0.000036090 -0.000021688 18 1 0.000012589 0.000004696 0.000006149 19 1 0.000001810 0.000003076 0.000001711 20 1 -0.000001957 -0.000003836 0.000003062 21 1 0.000004079 0.000001261 0.000001762 22 1 0.000049022 0.000012584 0.000010852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576097 RMS 0.001079215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499649 RMS 0.000358814 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 6 out of 61 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= -6.95D-05 DEPred=-6.89D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 1.1548D+00 2.8543D-01 Trust test= 1.01D+00 RLast= 9.51D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00455 0.00796 0.01895 0.02104 Eigenvalues --- 0.02187 0.02197 0.02210 0.02220 0.02248 Eigenvalues --- 0.02275 0.02482 0.02543 0.03532 0.03813 Eigenvalues --- 0.04831 0.05288 0.05674 0.08633 0.08684 Eigenvalues --- 0.09032 0.10781 0.14970 0.15832 0.15979 Eigenvalues --- 0.15994 0.16008 0.20255 0.21973 0.22298 Eigenvalues --- 0.22648 0.24787 0.24858 0.25169 0.27252 Eigenvalues --- 0.28618 0.29087 0.30243 0.31973 0.34662 Eigenvalues --- 0.34692 0.34705 0.34730 0.35213 0.35605 Eigenvalues --- 0.35613 0.35660 0.35976 0.37730 0.41951 Eigenvalues --- 0.42750 0.46525 0.46609 0.47064 0.47458 Eigenvalues --- 0.49697 0.64594 1.01670 1.029541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10258919D-06 EMin= 5.25694575D-04 Quartic linear search produced a step of 0.01379. Iteration 1 RMS(Cart)= 0.00224520 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63620 -0.00002 -0.00003 0.00012 0.00009 2.63629 R2 2.62621 0.00000 -0.00000 -0.00004 -0.00004 2.62617 R3 2.03841 0.00003 0.00002 0.00000 0.00002 2.03843 R4 2.71075 -0.00003 -0.00005 0.00008 0.00003 2.71079 R5 2.63753 -0.00002 -0.00003 -0.00001 -0.00004 2.63750 R6 2.66239 -0.00010 -0.00003 0.00015 0.00012 2.66251 R7 2.66543 -0.00004 -0.00004 -0.00028 -0.00032 2.66510 R8 2.27663 0.00004 -0.00001 -0.00000 -0.00001 2.27662 R9 2.86967 0.00004 0.00001 0.00004 0.00005 2.86971 R10 2.88427 0.00001 0.00002 -0.00010 -0.00008 2.88419 R11 2.06189 0.00001 -0.00000 -0.00002 -0.00002 2.06187 R12 2.06110 -0.00001 0.00000 0.00003 0.00003 2.06113 R13 2.86883 0.00003 0.00001 0.00009 0.00010 2.86893 R14 2.06066 0.00000 0.00000 0.00008 0.00008 2.06073 R15 2.06229 0.00001 -0.00000 -0.00006 -0.00006 2.06222 R16 2.27588 0.00001 -0.00000 0.00009 0.00009 2.27597 R17 2.62652 0.00002 0.00001 0.00004 0.00004 2.62656 R18 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R19 2.62741 0.00001 0.00000 -0.00006 -0.00006 2.62735 R20 2.04710 0.00000 -0.00000 -0.00000 -0.00000 2.04710 R21 2.62470 0.00003 0.00000 0.00010 0.00010 2.62480 R22 2.04709 -0.00000 -0.00000 0.00000 0.00000 2.04710 R23 2.03923 0.00001 0.00002 -0.00002 0.00000 2.03924 A1 2.08809 -0.00001 -0.00001 0.00007 0.00006 2.08815 A2 2.09948 -0.00003 -0.00001 -0.00017 -0.00018 2.09930 A3 2.09559 0.00004 0.00002 0.00010 0.00012 2.09571 A4 2.10175 -0.00018 -0.00004 -0.00048 -0.00052 2.10123 A5 2.09387 0.00005 0.00004 -0.00008 -0.00004 2.09383 A6 2.08680 0.00016 -0.00001 0.00059 0.00057 2.08737 A7 2.17133 -0.00020 -0.00005 -0.00053 -0.00058 2.17075 A8 2.15406 0.00019 -0.00001 0.00075 0.00074 2.15480 A9 1.95258 0.00010 0.00004 0.00004 0.00007 1.95265 A10 2.19180 -0.00005 -0.00005 -0.00004 -0.00009 2.19171 A11 1.89464 -0.00002 -0.00002 0.00006 0.00004 1.89467 A12 2.19670 0.00007 0.00007 -0.00002 0.00005 2.19675 A13 1.84110 -0.00002 0.00000 -0.00004 -0.00004 1.84106 A14 1.88910 0.00000 0.00002 0.00026 0.00028 1.88938 A15 1.89160 0.00000 -0.00000 -0.00033 -0.00033 1.89126 A16 1.98105 0.00013 -0.00006 0.00045 0.00039 1.98144 A17 1.98887 -0.00011 0.00004 -0.00033 -0.00028 1.98859 A18 1.86849 -0.00000 -0.00000 -0.00001 -0.00001 1.86847 A19 1.83969 0.00002 -0.00000 0.00013 0.00012 1.83981 A20 1.98945 0.00011 -0.00009 -0.00049 -0.00057 1.98888 A21 1.98062 -0.00012 0.00008 0.00059 0.00066 1.98128 A22 1.89130 -0.00001 0.00001 -0.00045 -0.00044 1.89086 A23 1.89034 -0.00001 0.00001 0.00029 0.00030 1.89064 A24 1.86884 -0.00000 -0.00000 -0.00008 -0.00008 1.86876 A25 1.89448 -0.00005 -0.00001 0.00015 0.00013 1.89461 A26 2.18897 0.00003 -0.00005 0.00016 0.00011 2.18908 A27 2.19974 0.00002 0.00006 -0.00031 -0.00025 2.19949 A28 2.10551 -0.00001 -0.00002 0.00000 -0.00002 2.10549 A29 2.07999 0.00000 0.00003 -0.00003 -0.00000 2.07998 A30 2.09768 0.00001 -0.00000 0.00003 0.00003 2.09771 A31 2.08494 0.00001 0.00003 -0.00005 -0.00002 2.08492 A32 2.09908 -0.00000 -0.00001 0.00003 0.00001 2.09910 A33 2.09915 -0.00001 -0.00001 0.00002 0.00000 2.09916 A34 2.10375 -0.00000 -0.00002 0.00008 0.00005 2.10380 A35 2.09811 0.00000 -0.00000 0.00002 0.00002 2.09812 A36 2.08132 -0.00000 0.00002 -0.00009 -0.00007 2.08125 A37 2.09000 -0.00003 -0.00001 -0.00001 -0.00003 2.08998 A38 2.09661 0.00001 -0.00002 -0.00008 -0.00010 2.09651 A39 2.09645 0.00003 0.00003 0.00010 0.00013 2.09658 D1 -3.12058 -0.00050 0.00021 -0.00045 -0.00024 -3.12082 D2 -0.02132 0.00044 -0.00015 0.00030 0.00015 -0.02118 D3 0.01368 -0.00057 0.00021 -0.00064 -0.00043 0.01325 D4 3.11294 0.00037 -0.00015 0.00011 -0.00004 3.11290 D5 0.00861 -0.00018 0.00004 -0.00006 -0.00002 0.00859 D6 -3.13750 -0.00012 0.00003 -0.00013 -0.00010 -3.13759 D7 -3.12567 -0.00011 0.00004 0.00012 0.00016 -3.12551 D8 0.01141 -0.00005 0.00003 0.00006 0.00009 0.01150 D9 0.52360 0.00250 0.00000 0.00000 -0.00000 0.52360 D10 -2.49947 0.00145 0.00022 -0.00288 -0.00266 -2.50213 D11 -2.57583 0.00156 0.00036 -0.00073 -0.00037 -2.57620 D12 0.68429 0.00051 0.00057 -0.00361 -0.00304 0.68125 D13 0.02270 -0.00044 0.00017 -0.00046 -0.00029 0.02241 D14 -3.13539 -0.00037 0.00013 -0.00017 -0.00004 -3.13543 D15 3.12232 0.00049 -0.00019 0.00026 0.00007 3.12239 D16 -0.03576 0.00055 -0.00022 0.00054 0.00032 -0.03545 D17 0.07391 -0.00061 0.00007 -0.00092 -0.00085 0.07306 D18 -3.07791 -0.00055 0.00008 -0.00114 -0.00106 -3.07897 D19 3.10895 0.00034 -0.00013 0.00172 0.00159 3.11054 D20 -0.04287 0.00041 -0.00012 0.00150 0.00138 -0.04149 D21 3.10171 0.00051 -0.00019 -0.00170 -0.00189 3.09981 D22 -0.03900 0.00056 -0.00023 -0.00156 -0.00179 -0.04080 D23 0.06543 -0.00041 0.00000 -0.00422 -0.00421 0.06122 D24 -3.07528 -0.00035 -0.00003 -0.00408 -0.00411 -3.07939 D25 0.00286 -0.00024 0.00018 0.00179 0.00197 0.00483 D26 2.12880 -0.00010 0.00012 0.00243 0.00255 2.13135 D27 -2.13365 -0.00010 0.00013 0.00238 0.00251 -2.13114 D28 3.13419 -0.00018 0.00019 0.00157 0.00176 3.13595 D29 -1.02306 -0.00004 0.00013 0.00221 0.00234 -1.02072 D30 0.99768 -0.00003 0.00014 0.00215 0.00229 0.99998 D31 0.03393 0.00000 -0.00017 -0.00409 -0.00427 0.02967 D32 2.10572 0.00007 -0.00022 -0.00483 -0.00504 2.10068 D33 -2.03179 0.00006 -0.00023 -0.00485 -0.00508 -2.03687 D34 -2.03143 -0.00006 -0.00017 -0.00463 -0.00479 -2.03622 D35 0.04036 0.00000 -0.00021 -0.00536 -0.00557 0.03478 D36 2.18603 -0.00000 -0.00022 -0.00538 -0.00561 2.18042 D37 2.10669 -0.00007 -0.00015 -0.00471 -0.00486 2.10183 D38 -2.10471 -0.00000 -0.00019 -0.00545 -0.00564 -2.11035 D39 0.04096 -0.00001 -0.00021 -0.00547 -0.00567 0.03529 D40 -0.06003 0.00024 0.00011 0.00510 0.00521 -0.05482 D41 3.08067 0.00018 0.00015 0.00496 0.00511 3.08578 D42 -2.19627 0.00010 0.00022 0.00584 0.00606 -2.19021 D43 0.94443 0.00004 0.00025 0.00571 0.00596 0.95039 D44 2.06526 0.00011 0.00021 0.00601 0.00622 2.07148 D45 -1.07722 0.00005 0.00024 0.00588 0.00612 -1.07110 D46 0.00274 -0.00008 0.00005 -0.00001 0.00004 0.00278 D47 3.14049 0.00003 -0.00000 0.00001 0.00001 3.14049 D48 -3.13429 -0.00014 0.00006 0.00006 0.00011 -3.13418 D49 0.00345 -0.00003 0.00001 0.00007 0.00008 0.00353 D50 -0.00137 0.00008 -0.00003 -0.00016 -0.00018 -0.00155 D51 3.13628 0.00014 -0.00005 0.00005 0.00000 3.13628 D52 -3.13911 -0.00003 0.00002 -0.00017 -0.00015 -3.13926 D53 -0.00147 0.00003 0.00000 0.00004 0.00004 -0.00143 D54 -0.01134 0.00018 -0.00008 0.00039 0.00031 -0.01103 D55 -3.13644 0.00011 -0.00004 0.00011 0.00006 -3.13638 D56 3.13417 0.00012 -0.00006 0.00018 0.00012 3.13429 D57 0.00906 0.00006 -0.00002 -0.00010 -0.00012 0.00894 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.013222 0.001800 NO RMS Displacement 0.002245 0.001200 NO Predicted change in Energy=-5.267327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030454 -0.335645 0.044523 2 6 0 -0.005480 0.005843 1.396917 3 7 0 1.237379 0.047909 2.111958 4 6 0 2.480542 0.362913 1.528499 5 8 0 2.652250 0.703567 0.385757 6 6 0 3.561490 0.215089 2.584814 7 6 0 2.834925 -0.226326 3.852365 8 6 0 1.374768 -0.354022 3.456784 9 8 0 0.479351 -0.734840 4.166552 10 1 0 3.169999 -1.187858 4.242697 11 1 0 2.907441 0.493830 4.669075 12 1 0 4.292504 -0.511310 2.226415 13 1 0 4.080089 1.169713 2.681654 14 6 0 -1.240295 -0.347413 -0.639175 15 6 0 -2.423369 -0.012496 0.008928 16 6 0 -2.390299 0.340152 1.353388 17 6 0 -1.188219 0.357705 2.049073 18 1 0 -1.170911 0.627796 3.093699 19 1 0 -3.304352 0.608139 1.869312 20 1 0 -3.363005 -0.022653 -0.530027 21 1 0 -1.251410 -0.617356 -1.688232 22 1 0 0.884259 -0.582737 -0.471059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395065 0.000000 3 N 2.455362 1.434486 0.000000 4 C 2.999211 2.514978 1.408938 0.000000 5 O 2.897119 2.927932 2.326267 1.204736 0.000000 6 C 4.433785 3.765389 2.377611 1.518585 2.429234 7 C 4.766761 3.761785 2.378314 2.423457 3.593807 8 C 3.690327 2.505522 1.410312 2.335597 3.490224 9 O 4.172575 2.907671 2.325652 3.488430 4.591831 10 H 5.347320 4.427985 3.130845 3.201111 4.326839 11 H 5.541276 4.407976 3.086551 3.172160 4.296036 12 H 4.845563 4.407741 3.107993 2.129451 2.748524 13 H 5.110491 4.438131 3.108697 2.130550 2.743567 14 C 1.389711 2.407328 3.723423 4.364401 4.160162 15 C 2.414898 2.788017 4.222257 5.147656 5.139713 16 C 2.781851 2.408531 3.717644 4.874040 5.147395 17 C 2.416479 1.395702 2.446109 3.705513 4.199457 18 H 3.395046 2.150378 2.664572 3.981598 4.685643 19 H 3.865099 3.386514 4.582582 5.800111 6.139312 20 H 3.396169 3.871292 5.305525 6.207514 6.127752 21 H 2.138348 3.385094 4.591088 5.023519 4.613548 22 H 1.078693 2.151138 2.682235 2.727747 2.348298 6 7 8 9 10 6 C 0.000000 7 C 1.526248 0.000000 8 C 2.421977 1.518173 0.000000 9 O 3.592191 2.430232 1.204394 0.000000 10 H 2.206831 1.090494 2.129740 2.729580 0.000000 11 H 2.202186 1.091282 2.130161 2.767269 1.754654 12 H 1.091095 2.202151 3.170446 4.284184 2.404814 13 H 1.090701 2.206790 3.200211 4.335615 2.970397 14 C 5.810994 6.065972 4.859576 5.118817 6.632474 15 C 6.519625 6.516701 5.141031 5.121855 7.112808 16 C 6.079131 5.819686 4.368282 4.159855 6.449793 17 C 4.781954 4.447318 3.009503 2.908292 5.118086 18 H 4.777542 4.165552 2.752505 2.393983 4.843582 19 H 6.914204 6.505348 5.033884 4.625723 7.125712 20 H 7.596538 7.593496 6.200884 6.109727 8.174150 21 H 6.489675 6.895597 5.782503 6.106376 7.419585 22 H 4.140344 4.756482 3.964954 4.657737 5.273544 11 12 13 14 15 11 H 0.000000 12 H 2.982498 0.000000 13 H 2.404530 1.754481 0.000000 14 C 6.788882 6.233004 6.452601 0.000000 15 C 7.098652 7.090065 7.129940 1.389917 0.000000 16 C 6.251675 6.793160 6.657205 2.401158 1.390333 17 C 4.863884 5.552023 5.367921 2.779672 2.413470 18 H 4.374095 5.647889 5.294946 3.858781 3.390345 19 H 6.814551 7.687192 7.450184 3.386136 2.149965 20 H 8.161857 8.151293 8.193673 2.150181 1.083278 21 H 7.677638 6.787539 7.121404 1.083288 2.149348 22 H 5.627898 4.347138 4.819129 2.144148 3.390569 16 17 18 19 20 16 C 0.000000 17 C 1.388986 0.000000 18 H 2.144372 1.079117 0.000000 19 H 1.083277 2.138470 2.459895 0.000000 20 H 2.150590 3.395015 4.284828 2.481566 0.000000 21 H 3.386051 3.862924 4.942039 4.286319 2.480714 22 H 3.860448 3.395682 4.289127 4.943681 4.284439 21 22 21 H 0.000000 22 H 2.458412 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6173900 0.6169710 0.4673235 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9976522783 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000319 -0.001804 0.000539 Rot= 1.000000 0.000434 0.000002 0.000160 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892601861 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286289 -0.002592436 0.000643691 2 6 0.000192355 0.005362086 -0.000660273 3 7 0.000545908 -0.005442605 -0.000595125 4 6 -0.000481634 0.002660308 0.000602711 5 8 0.000002079 0.000007524 -0.000032988 6 6 0.000014184 -0.000005251 0.000021274 7 6 0.000011245 0.000007717 -0.000023304 8 6 -0.000007670 -0.000003969 0.000045999 9 8 0.000012589 -0.000002365 -0.000013565 10 1 -0.000002098 -0.000002138 0.000005783 11 1 0.000002108 0.000003452 0.000001827 12 1 -0.000001180 -0.000000466 -0.000001782 13 1 -0.000000818 0.000001781 -0.000002049 14 6 -0.000003724 0.000005681 0.000001623 15 6 0.000004673 -0.000000172 0.000001587 16 6 -0.000004153 -0.000002646 -0.000004722 17 6 -0.000003838 0.000004822 0.000008417 18 1 -0.000002704 -0.000002259 -0.000005174 19 1 0.000002220 0.000003364 0.000000377 20 1 -0.000001743 -0.000001759 0.000001379 21 1 0.000001929 -0.000003270 0.000001393 22 1 0.000006561 0.000002599 0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442605 RMS 0.001061689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512719 RMS 0.000358829 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 6 out of 61 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= -5.30D-07 DEPred=-5.27D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.33D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00054 0.00497 0.00766 0.01895 0.02102 Eigenvalues --- 0.02190 0.02202 0.02209 0.02220 0.02252 Eigenvalues --- 0.02278 0.02482 0.02539 0.03531 0.03813 Eigenvalues --- 0.04832 0.05287 0.05672 0.08635 0.08684 Eigenvalues --- 0.09031 0.10785 0.14969 0.15817 0.15948 Eigenvalues --- 0.15993 0.16008 0.20259 0.21972 0.22306 Eigenvalues --- 0.22659 0.24718 0.24847 0.25164 0.27242 Eigenvalues --- 0.28632 0.29036 0.30262 0.31887 0.34654 Eigenvalues --- 0.34691 0.34704 0.34722 0.35213 0.35605 Eigenvalues --- 0.35613 0.35658 0.35986 0.37731 0.41772 Eigenvalues --- 0.42750 0.46361 0.46622 0.47055 0.47505 Eigenvalues --- 0.49590 0.60613 1.01586 1.027151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.79544125D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84182 0.15818 Iteration 1 RMS(Cart)= 0.00050708 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00001 0.00004 0.00002 2.63631 R2 2.62617 -0.00000 0.00001 -0.00001 -0.00001 2.62617 R3 2.03843 0.00000 -0.00000 0.00001 0.00000 2.03844 R4 2.71079 0.00001 -0.00000 0.00002 0.00001 2.71080 R5 2.63750 -0.00000 0.00001 -0.00000 0.00000 2.63750 R6 2.66251 -0.00007 -0.00002 -0.00008 -0.00010 2.66240 R7 2.66510 0.00001 0.00005 -0.00001 0.00004 2.66515 R8 2.27662 0.00003 0.00000 0.00003 0.00003 2.27665 R9 2.86971 0.00002 -0.00001 0.00007 0.00006 2.86977 R10 2.88419 0.00001 0.00001 -0.00005 -0.00004 2.88415 R11 2.06187 -0.00000 0.00000 0.00001 0.00001 2.06188 R12 2.06113 0.00000 -0.00000 -0.00000 -0.00001 2.06112 R13 2.86893 0.00001 -0.00002 0.00003 0.00002 2.86895 R14 2.06073 0.00000 -0.00001 0.00001 -0.00000 2.06073 R15 2.06222 0.00000 0.00001 0.00001 0.00003 2.06225 R16 2.27597 -0.00002 -0.00001 -0.00000 -0.00001 2.27596 R17 2.62656 0.00001 -0.00001 0.00000 -0.00000 2.62656 R18 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R19 2.62735 0.00001 0.00001 -0.00001 -0.00000 2.62735 R20 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R21 2.62480 0.00000 -0.00002 0.00002 0.00001 2.62481 R22 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04709 R23 2.03924 -0.00001 -0.00000 -0.00001 -0.00001 2.03923 A1 2.08815 -0.00002 -0.00001 0.00000 -0.00001 2.08814 A2 2.09930 0.00000 0.00003 -0.00007 -0.00004 2.09926 A3 2.09571 0.00002 -0.00002 0.00006 0.00005 2.09576 A4 2.10123 -0.00004 0.00008 -0.00017 -0.00008 2.10115 A5 2.09383 0.00004 0.00001 0.00001 0.00002 2.09385 A6 2.08737 0.00003 -0.00009 0.00016 0.00007 2.08744 A7 2.17075 -0.00003 0.00009 -0.00014 -0.00005 2.17070 A8 2.15480 0.00004 -0.00012 0.00021 0.00009 2.15489 A9 1.95265 0.00007 -0.00001 0.00001 -0.00000 1.95265 A10 2.19171 0.00001 0.00001 -0.00002 -0.00000 2.19171 A11 1.89467 -0.00002 -0.00001 0.00003 0.00002 1.89470 A12 2.19675 0.00001 -0.00001 -0.00001 -0.00002 2.19673 A13 1.84106 0.00000 0.00001 -0.00003 -0.00002 1.84104 A14 1.88938 -0.00001 -0.00004 0.00001 -0.00004 1.88934 A15 1.89126 0.00000 0.00005 -0.00003 0.00002 1.89129 A16 1.98144 0.00012 -0.00006 -0.00000 -0.00006 1.98137 A17 1.98859 -0.00012 0.00004 0.00003 0.00007 1.98866 A18 1.86847 0.00000 0.00000 0.00002 0.00002 1.86849 A19 1.83981 0.00001 -0.00002 0.00001 -0.00001 1.83981 A20 1.98888 0.00012 0.00009 0.00003 0.00012 1.98900 A21 1.98128 -0.00012 -0.00010 -0.00000 -0.00011 1.98117 A22 1.89086 -0.00001 0.00007 -0.00001 0.00006 1.89092 A23 1.89064 0.00000 -0.00005 -0.00001 -0.00006 1.89059 A24 1.86876 0.00000 0.00001 -0.00002 -0.00000 1.86876 A25 1.89461 -0.00004 -0.00002 -0.00000 -0.00002 1.89459 A26 2.18908 0.00002 -0.00002 -0.00002 -0.00003 2.18904 A27 2.19949 0.00002 0.00004 0.00002 0.00006 2.19955 A28 2.10549 -0.00000 0.00000 -0.00001 -0.00000 2.10548 A29 2.07998 -0.00000 0.00000 -0.00001 -0.00001 2.07997 A30 2.09771 0.00000 -0.00000 0.00002 0.00002 2.09772 A31 2.08492 0.00001 0.00000 0.00001 0.00001 2.08493 A32 2.09910 -0.00000 -0.00000 0.00000 0.00000 2.09910 A33 2.09916 -0.00001 -0.00000 -0.00001 -0.00001 2.09914 A34 2.10380 0.00000 -0.00001 0.00002 0.00001 2.10381 A35 2.09812 0.00000 -0.00000 0.00001 0.00000 2.09813 A36 2.08125 -0.00000 0.00001 -0.00002 -0.00001 2.08124 A37 2.08998 -0.00002 0.00000 -0.00003 -0.00002 2.08995 A38 2.09651 0.00002 0.00002 0.00001 0.00002 2.09654 A39 2.09658 0.00001 -0.00002 0.00002 -0.00000 2.09658 D1 -3.12082 -0.00050 0.00004 0.00003 0.00006 -3.12076 D2 -0.02118 0.00044 -0.00002 0.00013 0.00011 -0.02107 D3 0.01325 -0.00056 0.00007 -0.00010 -0.00003 0.01322 D4 3.11290 0.00038 0.00001 0.00001 0.00001 3.11292 D5 0.00859 -0.00018 0.00000 -0.00008 -0.00007 0.00851 D6 -3.13759 -0.00012 0.00002 -0.00002 -0.00000 -3.13759 D7 -3.12551 -0.00012 -0.00003 0.00004 0.00002 -3.12549 D8 0.01150 -0.00006 -0.00001 0.00011 0.00009 0.01159 D9 0.52360 0.00251 0.00000 0.00000 -0.00000 0.52360 D10 -2.50213 0.00147 0.00042 -0.00078 -0.00036 -2.50249 D11 -2.57620 0.00157 0.00006 -0.00010 -0.00004 -2.57624 D12 0.68125 0.00053 0.00048 -0.00088 -0.00040 0.68085 D13 0.02241 -0.00044 0.00005 -0.00013 -0.00009 0.02232 D14 -3.13543 -0.00038 0.00001 -0.00015 -0.00014 -3.13557 D15 3.12239 0.00049 -0.00001 -0.00004 -0.00005 3.12234 D16 -0.03545 0.00055 -0.00005 -0.00005 -0.00010 -0.03555 D17 0.07306 -0.00059 0.00013 -0.00047 -0.00033 0.07273 D18 -3.07897 -0.00054 0.00017 -0.00041 -0.00025 -3.07922 D19 3.11054 0.00034 -0.00025 0.00025 -0.00001 3.11054 D20 -0.04149 0.00039 -0.00022 0.00030 0.00008 -0.04141 D21 3.09981 0.00053 0.00030 0.00045 0.00075 3.10056 D22 -0.04080 0.00059 0.00028 0.00052 0.00080 -0.04000 D23 0.06122 -0.00039 0.00067 -0.00023 0.00043 0.06165 D24 -3.07939 -0.00033 0.00065 -0.00016 0.00049 -3.07891 D25 0.00483 -0.00023 -0.00031 -0.00024 -0.00055 0.00428 D26 2.13135 -0.00009 -0.00040 -0.00026 -0.00066 2.13069 D27 -2.13114 -0.00009 -0.00040 -0.00024 -0.00064 -2.13178 D28 3.13595 -0.00018 -0.00028 -0.00019 -0.00047 3.13548 D29 -1.02072 -0.00004 -0.00037 -0.00020 -0.00057 -1.02129 D30 0.99998 -0.00004 -0.00036 -0.00019 -0.00055 0.99942 D31 0.02967 0.00000 0.00068 0.00010 0.00078 0.03044 D32 2.10068 0.00006 0.00080 0.00011 0.00091 2.10159 D33 -2.03687 0.00006 0.00080 0.00011 0.00091 -2.03596 D34 -2.03622 -0.00006 0.00076 0.00011 0.00087 -2.03535 D35 0.03478 0.00000 0.00088 0.00013 0.00101 0.03579 D36 2.18042 -0.00000 0.00089 0.00012 0.00101 2.18143 D37 2.10183 -0.00006 0.00077 0.00006 0.00083 2.10266 D38 -2.11035 -0.00000 0.00089 0.00008 0.00097 -2.10938 D39 0.03529 -0.00000 0.00090 0.00007 0.00097 0.03626 D40 -0.05482 0.00023 -0.00082 0.00007 -0.00076 -0.05558 D41 3.08578 0.00017 -0.00081 -0.00000 -0.00081 3.08497 D42 -2.19021 0.00009 -0.00096 0.00003 -0.00092 -2.19113 D43 0.95039 0.00003 -0.00094 -0.00003 -0.00098 0.94942 D44 2.07148 0.00009 -0.00098 0.00006 -0.00092 2.07056 D45 -1.07110 0.00003 -0.00097 -0.00000 -0.00097 -1.07207 D46 0.00278 -0.00009 -0.00001 0.00003 0.00002 0.00280 D47 3.14049 0.00003 -0.00000 0.00005 0.00005 3.14054 D48 -3.13418 -0.00015 -0.00002 -0.00004 -0.00005 -3.13424 D49 0.00353 -0.00003 -0.00001 -0.00001 -0.00002 0.00351 D50 -0.00155 0.00009 0.00003 -0.00003 -0.00000 -0.00155 D51 3.13628 0.00015 -0.00000 -0.00001 -0.00001 3.13627 D52 -3.13926 -0.00003 0.00002 -0.00006 -0.00003 -3.13930 D53 -0.00143 0.00003 -0.00001 -0.00004 -0.00005 -0.00148 D54 -0.01103 0.00017 -0.00005 0.00008 0.00003 -0.01100 D55 -3.13638 0.00012 -0.00001 0.00010 0.00009 -3.13629 D56 3.13429 0.00012 -0.00002 0.00007 0.00005 3.13433 D57 0.00894 0.00006 0.00002 0.00008 0.00010 0.00904 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002422 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-2.102955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030449 -0.335505 0.044470 2 6 0 -0.005516 0.005678 1.396954 3 7 0 1.237383 0.047531 2.111951 4 6 0 2.480448 0.362625 1.528466 5 8 0 2.652092 0.703228 0.385681 6 6 0 3.561498 0.214879 2.584731 7 6 0 2.834928 -0.225824 3.852504 8 6 0 1.374859 -0.354310 3.456818 9 8 0 0.479562 -0.735626 4.166457 10 1 0 3.170284 -1.186874 4.243771 11 1 0 2.907048 0.495111 4.668579 12 1 0 4.292176 -0.511968 2.226538 13 1 0 4.080470 1.169345 2.681098 14 6 0 -1.240259 -0.347021 -0.639280 15 6 0 -2.423342 -0.012243 0.008876 16 6 0 -2.390316 0.340036 1.353433 17 6 0 -1.188268 0.357363 2.049185 18 1 0 -1.171018 0.627089 3.093903 19 1 0 -3.304377 0.607923 1.869393 20 1 0 -3.362967 -0.022248 -0.530104 21 1 0 -1.251338 -0.616726 -1.688398 22 1 0 0.884303 -0.582462 -0.471109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395077 0.000000 3 N 2.455319 1.434493 0.000000 4 C 2.999039 2.514900 1.408883 0.000000 5 O 2.896794 2.927819 2.326231 1.204752 0.000000 6 C 4.433727 3.765391 2.377612 1.518616 2.429264 7 C 4.766921 3.761840 2.378318 2.423444 3.593804 8 C 3.690442 2.505607 1.410334 2.335566 3.490214 9 O 4.172647 2.907745 2.325644 3.488366 4.591781 10 H 5.348238 4.428572 3.131217 3.201516 4.327339 11 H 5.540866 4.407505 3.086171 3.171727 4.295524 12 H 4.845374 4.407530 3.107721 2.129455 2.748696 13 H 5.110385 4.438291 3.108945 2.130593 2.743440 14 C 1.389708 2.407329 3.723393 4.364216 4.159803 15 C 2.414891 2.788004 4.222251 5.147508 5.139446 16 C 2.781854 2.408519 3.717675 4.873961 5.147264 17 C 2.416504 1.395704 2.446164 3.705490 4.199432 18 H 3.395073 2.150391 2.664678 3.981675 4.685768 19 H 3.865101 3.386500 4.582626 5.800052 6.139218 20 H 3.396165 3.871280 5.305520 6.207361 6.127471 21 H 2.138337 3.385093 4.591037 5.023302 4.613116 22 H 1.078695 2.151127 2.682118 2.727484 2.347800 6 7 8 9 10 6 C 0.000000 7 C 1.526228 0.000000 8 C 2.421963 1.518182 0.000000 9 O 3.592165 2.430270 1.204386 0.000000 10 H 2.206892 1.090492 2.129791 2.729393 0.000000 11 H 2.202103 1.091296 2.130136 2.767585 1.754660 12 H 1.091100 2.202093 3.170045 4.283612 2.404863 13 H 1.090698 2.206821 3.200562 4.336098 2.970211 14 C 5.810925 6.066132 4.859724 5.118975 6.633433 15 C 6.519580 6.516786 5.141172 5.122071 7.113561 16 C 6.079133 5.819685 4.368397 4.160091 6.450255 17 C 4.781986 4.447266 3.009573 2.908457 5.118384 18 H 4.777644 4.165398 2.752515 2.394114 4.843507 19 H 6.914220 6.505300 5.033991 4.625994 7.126023 20 H 7.596489 7.593589 6.201033 6.109961 8.174937 21 H 6.489575 6.895793 5.782648 6.106511 7.420676 22 H 4.140204 4.756654 3.965011 4.657714 5.274573 11 12 13 14 15 11 H 0.000000 12 H 2.982675 0.000000 13 H 2.404494 1.754496 0.000000 14 C 6.788424 6.232813 6.452475 0.000000 15 C 7.098119 7.089847 7.129971 1.389916 0.000000 16 C 6.251104 6.792932 6.657441 2.401163 1.390333 17 C 4.863312 5.551798 5.368261 2.779695 2.413478 18 H 4.373516 5.647677 5.295523 3.858800 3.390347 19 H 6.813954 7.686958 7.450505 3.386139 2.149966 20 H 8.161314 8.151080 8.193684 2.150182 1.083279 21 H 7.677207 6.787359 7.121145 1.083288 2.149356 22 H 5.627526 4.346938 4.818788 2.144173 3.390583 16 17 18 19 20 16 C 0.000000 17 C 1.388989 0.000000 18 H 2.144370 1.079113 0.000000 19 H 1.083275 2.138463 2.459881 0.000000 20 H 2.150583 3.395018 4.284823 2.481559 0.000000 21 H 3.386060 3.862946 4.942057 4.286329 2.480731 22 H 3.860452 3.395689 4.289134 4.943684 4.284463 21 22 21 H 0.000000 22 H 2.458440 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6174106 0.6169776 0.4673189 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9987238941 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000032 0.000016 -0.000008 Rot= 1.000000 -0.000037 -0.000006 -0.000003 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. SCF Done: E(RB3LYP) = -591.892601882 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289980 -0.002582209 0.000649456 2 6 0.000201193 0.005337625 -0.000664088 3 7 0.000525437 -0.005426287 -0.000574915 4 6 -0.000448601 0.002667220 0.000584776 5 8 0.000009052 0.000008339 -0.000016199 6 6 0.000006085 -0.000002078 0.000004291 7 6 0.000002908 0.000003284 -0.000009309 8 6 -0.000007859 -0.000010607 0.000025461 9 8 0.000008808 0.000004946 -0.000003432 10 1 -0.000001404 0.000000130 0.000002603 11 1 -0.000000385 -0.000000078 0.000000735 12 1 -0.000000825 0.000000515 -0.000002299 13 1 -0.000000738 -0.000000369 -0.000001555 14 6 -0.000002214 -0.000002067 0.000002533 15 6 0.000001099 0.000000967 0.000000791 16 6 -0.000001277 -0.000000728 -0.000002264 17 6 0.000001394 0.000000259 0.000002004 18 1 -0.000000995 0.000001250 -0.000002168 19 1 0.000000474 0.000001385 0.000000496 20 1 -0.000000781 -0.000000388 0.000000908 21 1 -0.000000017 -0.000001699 0.000000554 22 1 -0.000001374 0.000000589 0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426287 RMS 0.001057839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512801 RMS 0.000358731 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.14D-08 DEPred=-2.10D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.09D-03 DXMaxT set to 6.87D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00052 0.00545 0.00910 0.01888 0.02073 Eigenvalues --- 0.02187 0.02194 0.02212 0.02220 0.02249 Eigenvalues --- 0.02278 0.02488 0.02557 0.03536 0.03807 Eigenvalues --- 0.04832 0.05269 0.05666 0.08586 0.08684 Eigenvalues --- 0.09050 0.10783 0.14968 0.15745 0.15855 Eigenvalues --- 0.15992 0.16008 0.20022 0.21976 0.22231 Eigenvalues --- 0.22539 0.23779 0.24849 0.25193 0.27369 Eigenvalues --- 0.28624 0.29191 0.29793 0.33129 0.34673 Eigenvalues --- 0.34701 0.34707 0.34765 0.35211 0.35605 Eigenvalues --- 0.35613 0.35658 0.35960 0.37831 0.41104 Eigenvalues --- 0.42712 0.45408 0.46740 0.46998 0.47457 Eigenvalues --- 0.50040 0.53569 0.99494 1.023441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.94889999D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06101 -0.08125 0.02024 Iteration 1 RMS(Cart)= 0.00014683 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63631 -0.00000 -0.00000 0.00001 0.00001 2.63632 R2 2.62617 -0.00000 0.00000 -0.00000 -0.00000 2.62617 R3 2.03844 -0.00000 -0.00000 -0.00000 -0.00000 2.03843 R4 2.71080 0.00000 0.00000 0.00001 0.00001 2.71081 R5 2.63750 -0.00001 0.00000 -0.00000 -0.00000 2.63750 R6 2.66240 -0.00004 -0.00001 -0.00005 -0.00006 2.66234 R7 2.66515 0.00000 0.00001 0.00004 0.00005 2.66519 R8 2.27665 0.00002 0.00000 0.00002 0.00002 2.27667 R9 2.86977 0.00001 0.00000 0.00002 0.00002 2.86979 R10 2.88415 0.00002 -0.00000 -0.00001 -0.00001 2.88414 R11 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 R12 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R13 2.86895 0.00000 -0.00000 0.00000 0.00000 2.86895 R14 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R15 2.06225 0.00000 0.00000 0.00000 0.00001 2.06226 R16 2.27596 -0.00001 -0.00000 -0.00001 -0.00001 2.27595 R17 2.62656 0.00001 -0.00000 -0.00000 -0.00000 2.62656 R18 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R19 2.62735 0.00001 0.00000 -0.00000 -0.00000 2.62734 R20 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R21 2.62481 0.00000 -0.00000 0.00001 0.00000 2.62481 R22 2.04709 -0.00000 -0.00000 -0.00000 -0.00000 2.04709 R23 2.03923 -0.00000 -0.00000 -0.00000 -0.00000 2.03923 A1 2.08814 -0.00002 -0.00000 -0.00000 -0.00000 2.08814 A2 2.09926 0.00001 0.00000 -0.00001 -0.00001 2.09925 A3 2.09576 0.00001 0.00000 0.00001 0.00001 2.09577 A4 2.10115 -0.00000 0.00001 -0.00002 -0.00001 2.10113 A5 2.09385 0.00003 0.00000 0.00000 0.00000 2.09385 A6 2.08744 0.00000 -0.00001 0.00002 0.00001 2.08745 A7 2.17070 0.00001 0.00001 -0.00003 -0.00002 2.17068 A8 2.15489 0.00001 -0.00001 0.00001 0.00000 2.15489 A9 1.95265 0.00007 -0.00000 0.00001 0.00001 1.95266 A10 2.19171 0.00003 0.00000 0.00002 0.00002 2.19173 A11 1.89470 -0.00003 0.00000 0.00001 0.00001 1.89471 A12 2.19673 0.00001 -0.00000 -0.00003 -0.00003 2.19670 A13 1.84104 0.00001 -0.00000 -0.00001 -0.00001 1.84103 A14 1.88934 -0.00001 -0.00001 -0.00002 -0.00003 1.88932 A15 1.89129 0.00000 0.00001 -0.00001 0.00000 1.89129 A16 1.98137 0.00012 -0.00001 0.00002 0.00001 1.98138 A17 1.98866 -0.00012 0.00001 0.00001 0.00002 1.98868 A18 1.86849 0.00000 0.00000 0.00001 0.00001 1.86850 A19 1.83981 0.00001 -0.00000 0.00001 0.00001 1.83981 A20 1.98900 0.00012 0.00002 0.00003 0.00005 1.98904 A21 1.98117 -0.00012 -0.00002 0.00001 -0.00001 1.98116 A22 1.89092 -0.00001 0.00001 -0.00002 -0.00001 1.89091 A23 1.89059 -0.00000 -0.00001 -0.00001 -0.00002 1.89057 A24 1.86876 0.00000 0.00000 -0.00002 -0.00002 1.86874 A25 1.89459 -0.00004 -0.00000 -0.00002 -0.00002 1.89457 A26 2.18904 0.00002 -0.00000 0.00001 0.00000 2.18905 A27 2.19955 0.00002 0.00001 0.00001 0.00002 2.19957 A28 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A29 2.07997 -0.00000 -0.00000 -0.00001 -0.00001 2.07996 A30 2.09772 0.00000 0.00000 0.00001 0.00001 2.09773 A31 2.08493 0.00001 0.00000 0.00000 0.00000 2.08494 A32 2.09910 -0.00000 -0.00000 0.00000 0.00000 2.09910 A33 2.09914 -0.00000 -0.00000 -0.00001 -0.00001 2.09914 A34 2.10381 -0.00000 -0.00000 0.00000 0.00000 2.10381 A35 2.09813 0.00000 -0.00000 0.00000 0.00000 2.09813 A36 2.08124 -0.00000 0.00000 -0.00001 -0.00000 2.08124 A37 2.08995 -0.00002 -0.00000 -0.00000 -0.00001 2.08995 A38 2.09654 0.00001 0.00000 0.00001 0.00001 2.09655 A39 2.09658 0.00000 -0.00000 -0.00000 -0.00000 2.09658 D1 -3.12076 -0.00050 0.00001 -0.00009 -0.00008 -3.12084 D2 -0.02107 0.00044 0.00000 -0.00005 -0.00005 -0.02112 D3 0.01322 -0.00056 0.00001 -0.00009 -0.00008 0.01314 D4 3.11292 0.00038 0.00000 -0.00005 -0.00005 3.11287 D5 0.00851 -0.00017 -0.00000 0.00005 0.00005 0.00856 D6 -3.13759 -0.00012 0.00000 0.00003 0.00004 -3.13755 D7 -3.12549 -0.00012 -0.00000 0.00005 0.00005 -3.12544 D8 0.01159 -0.00006 0.00000 0.00003 0.00004 0.01163 D9 0.52360 0.00251 0.00000 0.00000 -0.00000 0.52360 D10 -2.50249 0.00147 0.00003 0.00006 0.00009 -2.50240 D11 -2.57624 0.00157 0.00001 -0.00004 -0.00003 -2.57628 D12 0.68085 0.00054 0.00004 0.00002 0.00006 0.68091 D13 0.02232 -0.00044 0.00000 0.00001 0.00002 0.02233 D14 -3.13557 -0.00038 -0.00001 0.00004 0.00003 -3.13554 D15 3.12234 0.00049 -0.00000 0.00005 0.00005 3.12239 D16 -0.03555 0.00055 -0.00001 0.00008 0.00006 -0.03549 D17 0.07273 -0.00059 -0.00000 0.00027 0.00027 0.07300 D18 -3.07922 -0.00054 0.00001 0.00023 0.00024 -3.07897 D19 3.11054 0.00034 -0.00003 0.00022 0.00019 3.11072 D20 -0.04141 0.00040 -0.00002 0.00018 0.00016 -0.04125 D21 3.10056 0.00052 0.00008 -0.00021 -0.00012 3.10044 D22 -0.04000 0.00058 0.00009 -0.00022 -0.00014 -0.04013 D23 0.06165 -0.00040 0.00011 -0.00015 -0.00004 0.06161 D24 -3.07891 -0.00034 0.00011 -0.00017 -0.00005 -3.07896 D25 0.00428 -0.00023 -0.00007 -0.00014 -0.00021 0.00407 D26 2.13069 -0.00009 -0.00009 -0.00013 -0.00022 2.13047 D27 -2.13178 -0.00009 -0.00009 -0.00014 -0.00023 -2.13201 D28 3.13548 -0.00018 -0.00006 -0.00018 -0.00024 3.13524 D29 -1.02129 -0.00004 -0.00008 -0.00017 -0.00025 -1.02154 D30 0.99942 -0.00004 -0.00008 -0.00018 -0.00026 0.99917 D31 0.03044 0.00000 0.00013 0.00005 0.00018 0.03063 D32 2.10159 0.00006 0.00016 0.00005 0.00020 2.10179 D33 -2.03596 0.00006 0.00016 0.00005 0.00021 -2.03575 D34 -2.03535 -0.00006 0.00015 0.00007 0.00022 -2.03513 D35 0.03579 0.00000 0.00017 0.00007 0.00024 0.03603 D36 2.18143 -0.00000 0.00017 0.00007 0.00024 2.18167 D37 2.10266 -0.00006 0.00015 0.00004 0.00019 2.10285 D38 -2.10938 0.00000 0.00017 0.00004 0.00021 -2.10917 D39 0.03626 -0.00000 0.00017 0.00004 0.00022 0.03647 D40 -0.05558 0.00023 -0.00015 0.00006 -0.00009 -0.05567 D41 3.08497 0.00017 -0.00015 0.00007 -0.00008 3.08489 D42 -2.19113 0.00009 -0.00018 0.00003 -0.00015 -2.19128 D43 0.94942 0.00003 -0.00018 0.00005 -0.00013 0.94928 D44 2.07056 0.00010 -0.00018 0.00007 -0.00012 2.07045 D45 -1.07207 0.00004 -0.00018 0.00008 -0.00010 -1.07218 D46 0.00280 -0.00009 0.00000 -0.00001 -0.00001 0.00279 D47 3.14054 0.00003 0.00000 -0.00001 -0.00001 3.14054 D48 -3.13424 -0.00015 -0.00001 0.00001 0.00000 -3.13424 D49 0.00351 -0.00003 -0.00000 0.00001 0.00000 0.00351 D50 -0.00155 0.00009 0.00000 -0.00003 -0.00003 -0.00158 D51 3.13627 0.00015 -0.00000 -0.00003 -0.00003 3.13624 D52 -3.13930 -0.00003 0.00000 -0.00003 -0.00003 -3.13932 D53 -0.00148 0.00003 -0.00000 -0.00003 -0.00003 -0.00151 D54 -0.01100 0.00017 -0.00000 0.00003 0.00002 -0.01098 D55 -3.13629 0.00012 0.00000 0.00000 0.00001 -3.13629 D56 3.13433 0.00012 0.00000 0.00003 0.00003 3.13436 D57 0.00904 0.00006 0.00001 0.00000 0.00001 0.00905 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.770558D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0787 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4345 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3957 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4103 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2048 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5186 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5262 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0911 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0907 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5182 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0905 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0913 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3899 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3903 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.389 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0791 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.6417 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2788 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.0782 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3868 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.9685 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6014 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.372 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4659 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.8786 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.5757 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.5581 -DE/DX = 0.0 ! ! A12 A(5,4,6) 125.8633 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4837 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.2515 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3628 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5244 -DE/DX = 0.0001 ! ! A17 A(7,6,13) 113.9419 -DE/DX = -0.0001 ! ! A18 A(12,6,13) 107.0568 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4131 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.9611 -DE/DX = 0.0001 ! ! A21 A(6,7,11) 113.5126 -DE/DX = -0.0001 ! ! A22 A(8,7,10) 108.3418 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3226 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.072 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.552 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.423 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.0249 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.6352 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.1735 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1908 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.4579 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.2696 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.2721 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.5394 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2139 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.2463 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.7454 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.1227 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.1252 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.8064 -DE/DX = -0.0005 ! ! D2 D(14,1,2,17) -1.2072 -DE/DX = 0.0004 ! ! D3 D(22,1,2,3) 0.7577 -DE/DX = -0.0006 ! ! D4 D(22,1,2,17) 178.3569 -DE/DX = 0.0004 ! ! D5 D(2,1,14,15) 0.4878 -DE/DX = -0.0002 ! ! D6 D(2,1,14,21) -179.7707 -DE/DX = -0.0001 ! ! D7 D(22,1,14,15) -179.0772 -DE/DX = -0.0001 ! ! D8 D(22,1,14,21) 0.6643 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 30.0001 -DE/DX = 0.0025 ! ! D10 D(1,2,3,8) -143.3822 -DE/DX = 0.0015 ! ! D11 D(17,2,3,4) -147.6079 -DE/DX = 0.0016 ! ! D12 D(17,2,3,8) 39.0098 -DE/DX = 0.0005 ! ! D13 D(1,2,17,16) 1.2788 -DE/DX = -0.0004 ! ! D14 D(1,2,17,18) -179.655 -DE/DX = -0.0004 ! ! D15 D(3,2,17,16) 178.8969 -DE/DX = 0.0005 ! ! D16 D(3,2,17,18) -2.0368 -DE/DX = 0.0006 ! ! D17 D(2,3,4,5) 4.1671 -DE/DX = -0.0006 ! ! D18 D(2,3,4,6) -176.4261 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) 178.2206 -DE/DX = 0.0003 ! ! D20 D(8,3,4,6) -2.3726 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 177.6491 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -2.2917 -DE/DX = 0.0006 ! ! D23 D(4,3,8,7) 3.5324 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) -176.4083 -DE/DX = -0.0003 ! ! D25 D(3,4,6,7) 0.2452 -DE/DX = -0.0002 ! ! D26 D(3,4,6,12) 122.0796 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -122.142 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 179.6498 -DE/DX = -0.0002 ! ! D29 D(5,4,6,12) -58.5158 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.2627 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 1.7444 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 120.4121 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -116.652 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -116.617 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 2.0507 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 124.9866 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 120.4736 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -120.8586 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 2.0773 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -3.1843 -DE/DX = 0.0002 ! ! D41 D(6,7,8,9) 176.756 -DE/DX = 0.0002 ! ! D42 D(10,7,8,3) -125.5427 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 54.3976 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 118.6344 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -61.4253 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1604 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.9399 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.5785 -DE/DX = -0.0001 ! ! D49 D(21,14,15,20) 0.2011 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0888 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.6949 -DE/DX = 0.0001 ! ! D52 D(20,15,16,17) -179.8684 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0847 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.6301 -DE/DX = 0.0002 ! ! D55 D(15,16,17,18) -179.6963 -DE/DX = 0.0001 ! ! D56 D(19,16,17,2) 179.5841 -DE/DX = 0.0001 ! ! D57 D(19,16,17,18) 0.5179 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01588222 RMS(Int)= 0.00735953 Iteration 2 RMS(Cart)= 0.00019172 RMS(Int)= 0.00735895 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00735895 Iteration 1 RMS(Cart)= 0.00935439 RMS(Int)= 0.00432514 Iteration 2 RMS(Cart)= 0.00550570 RMS(Int)= 0.00482077 Iteration 3 RMS(Cart)= 0.00323873 RMS(Int)= 0.00548943 Iteration 4 RMS(Cart)= 0.00190458 RMS(Int)= 0.00597052 Iteration 5 RMS(Cart)= 0.00111981 RMS(Int)= 0.00627636 Iteration 6 RMS(Cart)= 0.00065833 RMS(Int)= 0.00646287 Iteration 7 RMS(Cart)= 0.00038700 RMS(Int)= 0.00657462 Iteration 8 RMS(Cart)= 0.00022749 RMS(Int)= 0.00664099 Iteration 9 RMS(Cart)= 0.00013372 RMS(Int)= 0.00668024 Iteration 10 RMS(Cart)= 0.00007861 RMS(Int)= 0.00670338 Iteration 11 RMS(Cart)= 0.00004620 RMS(Int)= 0.00671701 Iteration 12 RMS(Cart)= 0.00002716 RMS(Int)= 0.00672504 Iteration 13 RMS(Cart)= 0.00001596 RMS(Int)= 0.00672976 Iteration 14 RMS(Cart)= 0.00000938 RMS(Int)= 0.00673253 Iteration 15 RMS(Cart)= 0.00000552 RMS(Int)= 0.00673416 Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.00673512 Iteration 17 RMS(Cart)= 0.00000191 RMS(Int)= 0.00673568 Iteration 18 RMS(Cart)= 0.00000112 RMS(Int)= 0.00673602 Iteration 19 RMS(Cart)= 0.00000066 RMS(Int)= 0.00673621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037291 -0.370619 0.047943 2 6 0 -0.000113 0.017633 1.387401 3 7 0 1.242947 0.036364 2.103143 4 6 0 2.481118 0.399012 1.537707 5 8 0 2.651415 0.781614 0.407997 6 6 0 3.559407 0.237031 2.594946 7 6 0 2.833503 -0.250570 3.846353 8 6 0 1.377143 -0.389778 3.440536 9 8 0 0.483132 -0.798029 4.136730 10 1 0 3.179714 -1.215864 4.217256 11 1 0 2.891908 0.452396 4.679078 12 1 0 4.305408 -0.463957 2.217168 13 1 0 4.059868 1.197370 2.725501 14 6 0 -1.250253 -0.383127 -0.630190 15 6 0 -2.425129 -0.011298 0.012945 16 6 0 -2.381366 0.375036 1.347929 17 6 0 -1.176100 0.393836 2.038058 18 1 0 -1.151068 0.685844 3.076634 19 1 0 -3.289731 0.666503 1.861211 20 1 0 -3.367394 -0.023390 -0.521367 21 1 0 -1.270588 -0.685084 -1.670396 22 1 0 0.870671 -0.650921 -0.462665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395088 0.000000 3 N 2.455299 1.434516 0.000000 4 C 3.025577 2.514866 1.408652 0.000000 5 O 2.947273 2.928054 2.326521 1.204836 0.000000 6 C 4.448899 3.765167 2.376578 1.518782 2.429766 7 C 4.762750 3.761351 2.377179 2.424042 3.594558 8 C 3.675688 2.505630 1.410045 2.337030 3.491736 9 O 4.143876 2.908203 2.325727 3.489954 4.593492 10 H 5.333548 4.431805 3.128676 3.205596 4.333528 11 H 5.541207 4.403174 3.086680 3.168566 4.290495 12 H 4.855233 4.411118 3.105155 2.129417 2.749589 13 H 5.139515 4.434606 3.109711 2.130887 2.743613 14 C 1.389711 2.407100 3.723323 4.385733 4.202079 15 C 2.414976 2.787592 4.222083 5.154078 5.153259 16 C 2.782203 2.408248 3.717619 4.866245 5.135918 17 C 2.416989 1.395646 2.446183 3.691290 4.178198 18 H 3.395524 2.150514 2.664736 3.955167 4.646469 19 H 3.865479 3.386312 4.582660 5.786096 6.117376 20 H 3.396214 3.870873 5.305362 6.214765 6.143111 21 H 2.138364 3.384973 4.591072 5.053958 4.674722 22 H 1.078742 2.151273 2.682223 2.774417 2.445661 6 7 8 9 10 6 C 0.000000 7 C 1.526666 0.000000 8 C 2.422847 1.518240 0.000000 9 O 3.593316 2.430695 1.204413 0.000000 10 H 2.210647 1.090515 2.129548 2.729950 0.000000 11 H 2.198987 1.091331 2.130201 2.767654 1.754766 12 H 1.091154 2.205965 3.174409 4.290235 2.415140 13 H 1.090760 2.203817 3.198019 4.332000 2.970472 14 C 5.823996 6.060864 4.845005 5.089234 6.619350 15 C 6.522505 6.511949 5.133118 5.107106 7.109253 16 C 6.071810 5.816215 4.369249 4.166394 6.456749 17 C 4.770717 4.445459 3.016628 2.928826 5.129635 18 H 4.756263 4.164871 2.771505 2.448733 4.865510 19 H 6.901703 6.501985 5.038820 4.642988 7.137785 20 H 7.599987 7.588130 6.192055 6.092987 8.169527 21 H 6.509401 6.889622 5.763620 6.067208 7.399417 22 H 4.167343 4.751908 3.944578 4.618037 5.249048 11 12 13 14 15 11 H 0.000000 12 H 2.983066 0.000000 13 H 2.394907 1.754622 0.000000 14 C 6.785567 6.243345 6.477346 0.000000 15 C 7.089336 7.096734 7.132603 1.390041 0.000000 16 C 6.237784 6.795030 6.638028 2.401496 1.390450 17 C 4.850475 5.551110 5.341685 2.780057 2.413564 18 H 4.355224 5.642150 5.247743 3.859155 3.390491 19 H 6.796975 7.687053 7.419259 3.386483 2.150125 20 H 8.151678 8.158772 8.197354 2.150241 1.083281 21 H 7.676982 6.801014 7.161096 1.083338 2.149556 22 H 5.633847 4.360491 4.873557 2.144318 3.390815 16 17 18 19 20 16 C 0.000000 17 C 1.388991 0.000000 18 H 2.144447 1.079136 0.000000 19 H 1.083300 2.138471 2.459981 0.000000 20 H 2.150643 3.395070 4.284941 2.481665 0.000000 21 H 3.386439 3.863370 4.942471 4.286721 2.480867 22 H 3.860905 3.396234 4.289640 4.944184 4.284675 21 22 21 H 0.000000 22 H 2.458612 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6165102 0.6138085 0.4693166 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.6439983477 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.002953 0.031634 -0.003716 Rot= 0.999981 -0.005506 0.000177 -0.002912 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.893077492 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218735 -0.000853160 0.001294562 2 6 -0.000409386 0.001511148 0.000153098 3 7 0.000243434 -0.002898030 -0.000475460 4 6 -0.000250564 0.002224972 0.000105854 5 8 -0.001083730 -0.000450396 0.000069180 6 6 -0.000005642 0.000111437 0.000094381 7 6 0.000065225 0.000119370 0.000011345 8 6 -0.000023870 -0.000458712 -0.000121100 9 8 -0.000177736 0.000300319 -0.000384854 10 1 0.000241629 0.000035335 -0.000218879 11 1 -0.000173721 -0.000199036 0.000171013 12 1 -0.000080883 -0.000160399 0.000294571 13 1 0.000065390 -0.000040806 -0.000300007 14 6 0.000229229 0.000085006 -0.000378404 15 6 0.000184733 -0.000143719 0.000267550 16 6 -0.000185427 0.000152427 0.000010534 17 6 0.000812271 0.000565474 -0.000790352 18 1 0.000120509 0.000105686 0.000282480 19 1 -0.000011826 -0.000038223 -0.000038678 20 1 0.000034333 0.000013561 0.000006336 21 1 -0.000054397 0.000015746 0.000026230 22 1 0.000679162 0.000002000 -0.000079401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898030 RMS 0.000597299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787055 RMS 0.000456692 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00052 0.00546 0.00912 0.01888 0.02073 Eigenvalues --- 0.02187 0.02193 0.02211 0.02220 0.02249 Eigenvalues --- 0.02278 0.02488 0.02555 0.03535 0.03806 Eigenvalues --- 0.04830 0.05269 0.05665 0.08590 0.08683 Eigenvalues --- 0.09055 0.10784 0.14967 0.15745 0.15856 Eigenvalues --- 0.15993 0.16008 0.20023 0.21977 0.22235 Eigenvalues --- 0.22545 0.23781 0.24905 0.25208 0.27364 Eigenvalues --- 0.28625 0.29193 0.29788 0.33109 0.34673 Eigenvalues --- 0.34701 0.34707 0.34764 0.35213 0.35605 Eigenvalues --- 0.35613 0.35658 0.35960 0.37834 0.41100 Eigenvalues --- 0.42715 0.45402 0.46738 0.46997 0.47457 Eigenvalues --- 0.50026 0.53524 0.99494 1.023441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20692998D-04 EMin= 5.15335091D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01528857 RMS(Int)= 0.00009627 Iteration 2 RMS(Cart)= 0.00016520 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001625 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000210 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 -0.00095 0.00000 -0.00199 -0.00198 2.63435 R2 2.62617 -0.00017 0.00000 -0.00021 -0.00021 2.62597 R3 2.03853 0.00061 0.00000 0.00135 0.00135 2.03988 R4 2.71084 -0.00142 0.00000 -0.00267 -0.00267 2.70817 R5 2.63739 -0.00088 0.00000 -0.00229 -0.00228 2.63510 R6 2.66197 -0.00113 0.00000 -0.00212 -0.00212 2.65985 R7 2.66460 -0.00067 0.00000 -0.00266 -0.00266 2.66194 R8 2.27681 -0.00036 0.00000 -0.00041 -0.00041 2.27640 R9 2.87008 0.00008 0.00000 0.00058 0.00058 2.87066 R10 2.88498 0.00029 0.00000 0.00135 0.00134 2.88632 R11 2.06198 -0.00005 0.00000 -0.00024 -0.00024 2.06174 R12 2.06124 -0.00004 0.00000 -0.00002 -0.00002 2.06122 R13 2.86906 0.00024 0.00000 0.00097 0.00097 2.87003 R14 2.06078 -0.00003 0.00000 0.00019 0.00019 2.06097 R15 2.06232 -0.00001 0.00000 -0.00031 -0.00031 2.06200 R16 2.27601 -0.00019 0.00000 -0.00012 -0.00012 2.27589 R17 2.62680 0.00013 0.00000 0.00045 0.00044 2.62723 R18 2.04721 -0.00003 0.00000 -0.00017 -0.00017 2.04704 R19 2.62757 0.00008 0.00000 0.00018 0.00017 2.62774 R20 2.04710 -0.00003 0.00000 0.00001 0.00001 2.04712 R21 2.62481 0.00005 0.00000 0.00021 0.00021 2.62502 R22 2.04714 -0.00002 0.00000 -0.00013 -0.00013 2.04701 R23 2.03927 0.00030 0.00000 0.00125 0.00125 2.04053 A1 2.08779 -0.00005 0.00000 -0.00059 -0.00057 2.08722 A2 2.09942 -0.00027 0.00000 -0.00140 -0.00141 2.09801 A3 2.09593 0.00032 0.00000 0.00199 0.00198 2.09791 A4 2.10107 -0.00156 0.00000 -0.00303 -0.00312 2.09795 A5 2.09460 0.00074 0.00000 0.00274 0.00267 2.09727 A6 2.08751 0.00082 0.00000 0.00024 0.00014 2.08765 A7 2.17093 -0.00179 0.00000 -0.00373 -0.00374 2.16719 A8 2.15527 0.00106 0.00000 0.00010 0.00009 2.15535 A9 1.95505 0.00075 0.00000 0.00313 0.00312 1.95817 A10 2.19243 -0.00118 0.00000 -0.00323 -0.00323 2.18920 A11 1.89354 -0.00011 0.00000 -0.00134 -0.00136 1.89218 A12 2.19718 0.00130 0.00000 0.00458 0.00459 2.20177 A13 1.84116 -0.00018 0.00000 -0.00008 -0.00010 1.84106 A14 1.88904 0.00026 0.00000 0.00143 0.00144 1.89048 A15 1.89143 -0.00011 0.00000 -0.00023 -0.00022 1.89121 A16 1.98634 -0.00020 0.00000 -0.00428 -0.00428 1.98206 A17 1.98368 0.00027 0.00000 0.00332 0.00332 1.98700 A18 1.86854 -0.00002 0.00000 -0.00005 -0.00005 1.86850 A19 1.84034 -0.00009 0.00000 -0.00007 -0.00010 1.84023 A20 1.99386 -0.00018 0.00000 -0.00639 -0.00639 1.98747 A21 1.97608 0.00021 0.00000 0.00569 0.00570 1.98178 A22 1.89050 0.00020 0.00000 0.00039 0.00039 1.89089 A23 1.89057 -0.00012 0.00000 0.00082 0.00082 1.89139 A24 1.86885 -0.00002 0.00000 -0.00028 -0.00028 1.86857 A25 1.89347 -0.00036 0.00000 -0.00123 -0.00124 1.89223 A26 2.18959 -0.00033 0.00000 -0.00256 -0.00256 2.18702 A27 2.20012 0.00069 0.00000 0.00381 0.00381 2.20393 A28 2.10544 -0.00036 0.00000 -0.00171 -0.00171 2.10373 A29 2.07994 0.00024 0.00000 0.00186 0.00186 2.08180 A30 2.09780 0.00012 0.00000 -0.00015 -0.00015 2.09765 A31 2.08511 0.00018 0.00000 0.00189 0.00188 2.08699 A32 2.09901 -0.00010 0.00000 -0.00095 -0.00094 2.09807 A33 2.09906 -0.00008 0.00000 -0.00094 -0.00094 2.09813 A34 2.10378 -0.00022 0.00000 -0.00138 -0.00138 2.10240 A35 2.09818 0.00006 0.00000 -0.00020 -0.00020 2.09799 A36 2.08122 0.00015 0.00000 0.00158 0.00158 2.08280 A37 2.08963 -0.00029 0.00000 -0.00098 -0.00097 2.08867 A38 2.09679 0.00004 0.00000 -0.00120 -0.00121 2.09559 A39 2.09667 0.00026 0.00000 0.00215 0.00215 2.09882 D1 3.14144 0.00004 0.00000 0.01431 0.01430 -3.12745 D2 -0.00280 0.00002 0.00000 -0.01018 -0.01020 -0.01300 D3 -0.01017 -0.00006 0.00000 0.01424 0.01424 0.00407 D4 3.12878 -0.00007 0.00000 -0.01025 -0.01026 3.11852 D5 0.00125 -0.00007 0.00000 0.00267 0.00266 0.00391 D6 3.14072 -0.00003 0.00000 0.00213 0.00213 -3.14034 D7 -3.13035 0.00002 0.00000 0.00275 0.00274 -3.12761 D8 0.00912 0.00006 0.00000 0.00221 0.00221 0.01133 D9 0.62832 0.00124 0.00000 0.00000 0.00001 0.62832 D10 -2.44103 0.00077 0.00000 0.00923 0.00923 -2.43180 D11 -2.51064 0.00125 0.00000 0.02439 0.02436 -2.48628 D12 0.70320 0.00079 0.00000 0.03362 0.03359 0.73678 D13 0.00403 0.00002 0.00000 0.01153 0.01154 0.01557 D14 3.13181 0.00002 0.00000 0.00921 0.00923 3.14103 D15 -3.14019 0.00000 0.00000 -0.01278 -0.01281 3.13018 D16 -0.01241 0.00001 0.00000 -0.01510 -0.01513 -0.02754 D17 0.04833 -0.00050 0.00000 0.00263 0.00263 0.05097 D18 -3.10135 -0.00031 0.00000 0.00356 0.00356 -3.09780 D19 3.12494 -0.00006 0.00000 -0.00575 -0.00575 3.11920 D20 -0.02474 0.00013 0.00000 -0.00482 -0.00483 -0.02957 D21 3.12239 0.00019 0.00000 -0.01171 -0.01173 3.11066 D22 -0.01579 0.00021 0.00000 -0.01432 -0.01434 -0.03012 D23 0.04510 -0.00012 0.00000 -0.00325 -0.00324 0.04185 D24 -3.09308 -0.00010 0.00000 -0.00587 -0.00585 -3.09893 D25 -0.00555 -0.00009 0.00000 0.01065 0.01065 0.00510 D26 2.12663 -0.00030 0.00000 0.00632 0.00631 2.13294 D27 -2.13587 -0.00025 0.00000 0.00690 0.00690 -2.12896 D28 3.12792 0.00008 0.00000 0.01154 0.01154 3.13945 D29 -1.02308 -0.00012 0.00000 0.00720 0.00720 -1.01589 D30 0.99761 -0.00007 0.00000 0.00778 0.00779 1.00539 D31 0.03065 0.00001 0.00000 -0.01215 -0.01215 0.01850 D32 2.10435 0.00010 0.00000 -0.01532 -0.01532 2.08903 D33 -2.03330 0.00010 0.00000 -0.01620 -0.01620 -2.04950 D34 -2.03760 -0.00007 0.00000 -0.01148 -0.01148 -2.04909 D35 0.03609 0.00002 0.00000 -0.01465 -0.01464 0.02145 D36 2.18163 0.00001 0.00000 -0.01553 -0.01553 2.16610 D37 2.10035 -0.00009 0.00000 -0.01064 -0.01064 2.08970 D38 -2.10914 -0.00000 0.00000 -0.01381 -0.01381 -2.12295 D39 0.03640 -0.00001 0.00000 -0.01469 -0.01469 0.02171 D40 -0.04605 0.00008 0.00000 0.00984 0.00983 -0.03622 D41 3.09210 0.00006 0.00000 0.01246 0.01245 3.10455 D42 -2.18744 0.00023 0.00000 0.01723 0.01723 -2.17021 D43 0.95071 0.00021 0.00000 0.01985 0.01986 0.97057 D44 2.07438 0.00021 0.00000 0.01693 0.01692 2.09130 D45 -1.07065 0.00019 0.00000 0.01955 0.01955 -1.05111 D46 -0.00092 0.00008 0.00000 0.00348 0.00348 0.00256 D47 -3.14144 0.00003 0.00000 -0.00010 -0.00010 -3.14154 D48 -3.14037 0.00004 0.00000 0.00402 0.00401 -3.13635 D49 0.00230 -0.00001 0.00000 0.00044 0.00043 0.00274 D50 0.00216 -0.00004 0.00000 -0.00212 -0.00212 0.00004 D51 -3.14085 -0.00003 0.00000 -0.00351 -0.00351 3.13883 D52 -3.14051 0.00001 0.00000 0.00146 0.00146 -3.13905 D53 -0.00033 0.00003 0.00000 0.00007 0.00007 -0.00026 D54 -0.00372 -0.00001 0.00000 -0.00536 -0.00536 -0.00907 D55 -3.13150 -0.00001 0.00000 -0.00301 -0.00301 -3.13451 D56 3.13928 -0.00002 0.00000 -0.00398 -0.00397 3.13530 D57 0.01149 -0.00003 0.00000 -0.00163 -0.00163 0.00987 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.052561 0.001800 NO RMS Displacement 0.015307 0.001200 NO Predicted change in Energy=-6.073371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035232 -0.385405 0.058627 2 6 0 -0.004154 0.005650 1.396332 3 7 0 1.238074 0.034535 2.110350 4 6 0 2.469785 0.405718 1.539160 5 8 0 2.627818 0.789101 0.408163 6 6 0 3.553520 0.249481 2.592128 7 6 0 2.837599 -0.259057 3.841819 8 6 0 1.378592 -0.397991 3.443557 9 8 0 0.485683 -0.807706 4.140198 10 1 0 3.192389 -1.230000 4.189442 11 1 0 2.899102 0.426232 4.688719 12 1 0 4.306465 -0.441108 2.209372 13 1 0 4.043525 1.214646 2.726630 14 6 0 -1.244318 -0.392533 -0.626246 15 6 0 -2.419109 -0.008922 0.010594 16 6 0 -2.379699 0.387416 1.342873 17 6 0 -1.177079 0.401963 2.037922 18 1 0 -1.151300 0.704074 3.074277 19 1 0 -3.288482 0.690775 1.848323 20 1 0 -3.358796 -0.016513 -0.528332 21 1 0 -1.262849 -0.698423 -1.665242 22 1 0 0.875670 -0.671933 -0.444748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394039 0.000000 3 N 2.450964 1.433104 0.000000 4 C 3.015454 2.510145 1.407532 0.000000 5 O 2.931462 2.918484 2.323402 1.204621 0.000000 6 C 4.438563 3.761174 2.374785 1.519090 2.432657 7 C 4.752017 3.758463 2.375429 2.424758 3.596198 8 C 3.668352 2.503207 1.408640 2.337388 3.490469 9 O 4.136292 2.903496 2.322874 3.489192 4.589839 10 H 5.309849 4.421106 3.121060 3.197143 4.323607 11 H 5.541374 4.409717 3.091994 3.178751 4.304466 12 H 4.845528 4.409316 3.106617 2.130656 2.752386 13 H 5.129781 4.428890 3.105321 2.130987 2.749655 14 C 1.389601 2.405696 3.719356 4.372728 4.178480 15 C 2.413901 2.784329 4.217328 5.139039 5.125073 16 C 2.782637 2.406619 3.715081 4.853490 5.109820 17 C 2.416893 1.394437 2.444016 3.680815 4.157311 18 H 3.395102 2.149242 2.662057 3.944346 4.625703 19 H 3.865852 3.385336 4.581378 5.773602 6.089855 20 H 3.395097 3.867615 5.300610 6.198803 6.112739 21 H 2.139334 3.384267 4.587694 5.041813 4.652851 22 H 1.079457 2.150067 2.675624 2.763770 2.435590 6 7 8 9 10 6 C 0.000000 7 C 1.527377 0.000000 8 C 2.423729 1.518755 0.000000 9 O 3.595246 2.433425 1.204351 0.000000 10 H 2.206964 1.090618 2.130362 2.739893 0.000000 11 H 2.203451 1.091166 2.131132 2.765515 1.754537 12 H 1.091028 2.203541 3.177659 4.296610 2.405035 13 H 1.090751 2.206740 3.196318 4.329702 2.973306 14 C 5.812862 6.053385 4.841795 5.087657 6.601254 15 C 6.511789 6.509519 5.134116 5.111702 7.102303 16 C 6.064879 5.820899 4.376584 4.178966 6.462751 17 C 4.765392 4.450689 3.024432 2.940687 5.136593 18 H 4.751258 4.174693 2.784110 2.470097 4.883837 19 H 6.896447 6.511919 5.050917 4.662881 7.153454 20 H 7.588685 7.586328 6.193890 6.099277 8.163820 21 H 6.497779 6.880003 5.759106 6.064028 7.376248 22 H 4.152410 4.732261 3.930254 4.603505 5.210983 11 12 13 14 15 11 H 0.000000 12 H 2.979951 0.000000 13 H 2.404390 1.754484 0.000000 14 C 6.788752 6.233320 6.464215 0.000000 15 C 7.096308 7.089059 7.116151 1.390272 0.000000 16 C 6.249955 6.792796 6.622454 2.403090 1.390541 17 C 4.862363 5.550624 5.328178 2.780924 2.412784 18 H 4.369140 5.643289 5.231420 3.860708 3.391439 19 H 6.813519 7.687311 7.402985 3.387573 2.150031 20 H 8.159347 8.150554 8.179540 2.149883 1.083287 21 H 7.678510 6.789412 7.148844 1.083247 2.149598 22 H 5.626076 4.343730 4.863345 2.146009 3.391532 16 17 18 19 20 16 C 0.000000 17 C 1.389100 0.000000 18 H 2.146392 1.079799 0.000000 19 H 1.083233 2.139482 2.463877 0.000000 20 H 2.150162 3.394212 4.286149 2.480663 0.000000 21 H 3.387500 3.864147 4.943934 4.286980 2.480031 22 H 3.862025 3.395686 4.287837 4.945231 4.285705 21 22 21 H 0.000000 22 H 2.462432 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6175615 0.6147038 0.4709046 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0792957537 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004723 -0.000109 0.003116 Rot= 1.000000 -0.000420 -0.000151 -0.000518 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893139868 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248264 -0.001718435 0.000535433 2 6 0.000193487 0.003622521 -0.000451050 3 7 0.000350299 -0.003747479 -0.000499953 4 6 -0.000327995 0.001839078 0.000470022 5 8 -0.000051427 -0.000039621 -0.000011701 6 6 0.000006860 0.000006419 0.000012304 7 6 0.000004775 0.000002383 0.000008642 8 6 0.000016115 0.000008544 -0.000027865 9 8 0.000025567 0.000001120 0.000019187 10 1 0.000005521 0.000001154 -0.000011323 11 1 0.000004333 0.000001077 0.000004148 12 1 0.000003578 -0.000005032 0.000006413 13 1 -0.000000604 -0.000001464 -0.000003275 14 6 0.000004599 -0.000000523 0.000001641 15 6 -0.000014345 0.000003961 -0.000005776 16 6 0.000006359 0.000000361 -0.000020115 17 6 -0.000019169 0.000014695 -0.000016600 18 1 -0.000010088 0.000005678 -0.000019554 19 1 -0.000000567 -0.000000494 0.000005390 20 1 0.000002502 -0.000004950 0.000002477 21 1 0.000003331 0.000005154 -0.000001717 22 1 0.000045134 0.000005853 0.000003271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003747479 RMS 0.000726169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695665 RMS 0.000245636 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 7 out of 61 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= -6.24D-05 DEPred=-6.07D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.78D-02 DXNew= 1.1548D+00 2.6329D-01 Trust test= 1.03D+00 RLast= 8.78D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00545 0.00932 0.01889 0.02071 Eigenvalues --- 0.02186 0.02193 0.02211 0.02220 0.02249 Eigenvalues --- 0.02272 0.02489 0.02540 0.03534 0.03807 Eigenvalues --- 0.04830 0.05273 0.05668 0.08584 0.08680 Eigenvalues --- 0.09057 0.10792 0.14970 0.15733 0.15855 Eigenvalues --- 0.15992 0.16008 0.20023 0.21971 0.22240 Eigenvalues --- 0.22545 0.23759 0.24892 0.25212 0.27406 Eigenvalues --- 0.28617 0.29175 0.29802 0.32831 0.34669 Eigenvalues --- 0.34701 0.34707 0.34740 0.35213 0.35605 Eigenvalues --- 0.35613 0.35658 0.35961 0.37794 0.40906 Eigenvalues --- 0.42720 0.45219 0.46727 0.46998 0.47454 Eigenvalues --- 0.49682 0.52850 0.99491 1.023341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.50952178D-07 EMin= 5.16375254D-04 Quartic linear search produced a step of 0.03433. Iteration 1 RMS(Cart)= 0.00184211 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63435 -0.00004 -0.00007 0.00010 0.00003 2.63438 R2 2.62597 -0.00001 -0.00001 -0.00004 -0.00004 2.62592 R3 2.03988 0.00004 0.00005 -0.00001 0.00004 2.03991 R4 2.70817 -0.00002 -0.00009 0.00006 -0.00003 2.70814 R5 2.63510 0.00001 -0.00008 0.00006 -0.00002 2.63509 R6 2.65985 -0.00005 -0.00007 0.00009 0.00002 2.65987 R7 2.66194 -0.00000 -0.00009 -0.00004 -0.00013 2.66181 R8 2.27640 -0.00001 -0.00001 0.00001 -0.00000 2.27640 R9 2.87066 0.00001 0.00002 0.00002 0.00004 2.87071 R10 2.88632 0.00000 0.00005 -0.00008 -0.00004 2.88629 R11 2.06174 0.00000 -0.00001 -0.00004 -0.00005 2.06169 R12 2.06122 -0.00000 -0.00000 0.00004 0.00004 2.06126 R13 2.87003 0.00003 0.00003 0.00003 0.00006 2.87010 R14 2.06097 -0.00000 0.00001 0.00004 0.00005 2.06102 R15 2.06200 0.00000 -0.00001 -0.00004 -0.00005 2.06195 R16 2.27589 -0.00001 -0.00000 0.00002 0.00002 2.27591 R17 2.62723 0.00000 0.00002 0.00000 0.00002 2.62725 R18 2.04704 0.00000 -0.00001 0.00001 0.00000 2.04704 R19 2.62774 0.00001 0.00001 -0.00003 -0.00002 2.62772 R20 2.04712 -0.00000 0.00000 -0.00001 -0.00001 2.04711 R21 2.62502 0.00001 0.00001 0.00004 0.00005 2.62507 R22 2.04701 0.00000 -0.00000 0.00001 0.00001 2.04702 R23 2.04053 -0.00002 0.00004 -0.00007 -0.00003 2.04050 A1 2.08722 0.00001 -0.00002 0.00010 0.00008 2.08730 A2 2.09801 -0.00003 -0.00005 -0.00016 -0.00020 2.09780 A3 2.09791 0.00002 0.00007 0.00006 0.00013 2.09804 A4 2.09795 -0.00020 -0.00011 -0.00043 -0.00054 2.09741 A5 2.09727 0.00002 0.00009 -0.00013 -0.00004 2.09723 A6 2.08765 0.00020 0.00000 0.00057 0.00057 2.08822 A7 2.16719 -0.00021 -0.00013 -0.00038 -0.00051 2.16667 A8 2.15535 0.00022 0.00000 0.00062 0.00062 2.15598 A9 1.95817 0.00003 0.00011 -0.00011 -0.00000 1.95817 A10 2.18920 -0.00007 -0.00011 0.00005 -0.00006 2.18914 A11 1.89218 0.00001 -0.00005 0.00008 0.00003 1.89221 A12 2.20177 0.00006 0.00016 -0.00012 0.00004 2.20181 A13 1.84106 -0.00001 -0.00000 -0.00003 -0.00004 1.84102 A14 1.89048 0.00001 0.00005 0.00025 0.00030 1.89078 A15 1.89121 0.00001 -0.00001 -0.00029 -0.00029 1.89091 A16 1.98206 0.00008 -0.00015 0.00043 0.00028 1.98235 A17 1.98700 -0.00007 0.00011 -0.00037 -0.00025 1.98674 A18 1.86850 -0.00000 -0.00000 0.00000 0.00000 1.86850 A19 1.84023 0.00001 -0.00000 0.00005 0.00004 1.84028 A20 1.98747 0.00007 -0.00022 -0.00027 -0.00049 1.98698 A21 1.98178 -0.00008 0.00020 0.00027 0.00047 1.98225 A22 1.89089 -0.00000 0.00001 -0.00030 -0.00029 1.89060 A23 1.89139 0.00000 0.00003 0.00025 0.00028 1.89166 A24 1.86857 0.00000 -0.00001 0.00000 -0.00001 1.86857 A25 1.89223 -0.00003 -0.00004 0.00010 0.00005 1.89228 A26 2.18702 0.00005 -0.00009 0.00015 0.00007 2.18709 A27 2.20393 -0.00002 0.00013 -0.00025 -0.00012 2.20381 A28 2.10373 -0.00001 -0.00006 0.00004 -0.00002 2.10371 A29 2.08180 0.00000 0.00006 -0.00007 -0.00000 2.08180 A30 2.09765 0.00001 -0.00001 0.00003 0.00002 2.09767 A31 2.08699 -0.00001 0.00006 -0.00012 -0.00006 2.08693 A32 2.09807 0.00000 -0.00003 0.00006 0.00003 2.09809 A33 2.09813 0.00000 -0.00003 0.00006 0.00003 2.09816 A34 2.10240 0.00001 -0.00005 0.00014 0.00009 2.10249 A35 2.09799 -0.00000 -0.00001 0.00001 0.00001 2.09799 A36 2.08280 -0.00001 0.00005 -0.00015 -0.00010 2.08270 A37 2.08867 -0.00002 -0.00003 -0.00002 -0.00005 2.08861 A38 2.09559 0.00002 -0.00004 0.00012 0.00008 2.09567 A39 2.09882 -0.00000 0.00007 -0.00010 -0.00003 2.09879 D1 -3.12745 -0.00033 0.00049 0.00007 0.00056 -3.12689 D2 -0.01300 0.00029 -0.00035 0.00030 -0.00005 -0.01305 D3 0.00407 -0.00038 0.00049 -0.00007 0.00042 0.00448 D4 3.11852 0.00025 -0.00035 0.00016 -0.00019 3.11833 D5 0.00391 -0.00012 0.00009 -0.00010 -0.00001 0.00390 D6 -3.14034 -0.00008 0.00007 -0.00022 -0.00015 -3.14049 D7 -3.12761 -0.00007 0.00009 0.00004 0.00014 -3.12747 D8 0.01133 -0.00004 0.00008 -0.00008 -0.00001 0.01132 D9 0.62832 0.00170 0.00000 0.00000 -0.00000 0.62832 D10 -2.43180 0.00099 0.00032 -0.00212 -0.00180 -2.43360 D11 -2.48628 0.00108 0.00084 -0.00022 0.00061 -2.48567 D12 0.73678 0.00037 0.00115 -0.00234 -0.00119 0.73559 D13 0.01557 -0.00029 0.00040 -0.00028 0.00012 0.01569 D14 3.14103 -0.00025 0.00032 -0.00018 0.00014 3.14117 D15 3.13018 0.00032 -0.00044 -0.00006 -0.00050 3.12968 D16 -0.02754 0.00037 -0.00052 0.00004 -0.00048 -0.02802 D17 0.05097 -0.00043 0.00009 -0.00248 -0.00238 0.04858 D18 -3.09780 -0.00038 0.00012 -0.00255 -0.00243 -3.10022 D19 3.11920 0.00022 -0.00020 -0.00054 -0.00074 3.11846 D20 -0.02957 0.00027 -0.00017 -0.00061 -0.00078 -0.03034 D21 3.11066 0.00036 -0.00040 0.00039 -0.00001 3.11066 D22 -0.03012 0.00040 -0.00049 0.00071 0.00022 -0.02990 D23 0.04185 -0.00027 -0.00011 -0.00148 -0.00159 0.04026 D24 -3.09893 -0.00023 -0.00020 -0.00116 -0.00136 -3.10029 D25 0.00510 -0.00016 0.00037 0.00240 0.00276 0.00786 D26 2.13294 -0.00007 0.00022 0.00302 0.00324 2.13618 D27 -2.12896 -0.00007 0.00024 0.00301 0.00324 -2.12572 D28 3.13945 -0.00011 0.00040 0.00233 0.00272 -3.14101 D29 -1.01589 -0.00002 0.00025 0.00295 0.00320 -1.01269 D30 1.00539 -0.00002 0.00027 0.00294 0.00320 1.00860 D31 0.01850 0.00000 -0.00042 -0.00315 -0.00356 0.01493 D32 2.08903 0.00004 -0.00053 -0.00364 -0.00416 2.08487 D33 -2.04950 0.00004 -0.00056 -0.00363 -0.00419 -2.05369 D34 -2.04909 -0.00004 -0.00039 -0.00367 -0.00406 -2.05315 D35 0.02145 0.00000 -0.00050 -0.00416 -0.00466 0.01679 D36 2.16610 -0.00000 -0.00053 -0.00415 -0.00469 2.16142 D37 2.08970 -0.00004 -0.00037 -0.00372 -0.00409 2.08561 D38 -2.12295 0.00000 -0.00047 -0.00421 -0.00469 -2.12763 D39 0.02171 -0.00000 -0.00050 -0.00421 -0.00471 0.01699 D40 -0.03622 0.00015 0.00034 0.00290 0.00323 -0.03299 D41 3.10455 0.00011 0.00043 0.00257 0.00300 3.10755 D42 -2.17021 0.00007 0.00059 0.00335 0.00395 -2.16626 D43 0.97057 0.00003 0.00068 0.00303 0.00371 0.97428 D44 2.09130 0.00006 0.00058 0.00338 0.00396 2.09526 D45 -1.05111 0.00003 0.00067 0.00306 0.00373 -1.04738 D46 0.00256 -0.00005 0.00012 -0.00013 -0.00001 0.00255 D47 -3.14154 0.00002 -0.00000 0.00009 0.00008 -3.14145 D48 -3.13635 -0.00009 0.00014 -0.00000 0.00013 -3.13622 D49 0.00274 -0.00001 0.00001 0.00021 0.00023 0.00296 D50 0.00004 0.00006 -0.00007 0.00016 0.00008 0.00013 D51 3.13883 0.00010 -0.00012 0.00019 0.00007 3.13890 D52 -3.13905 -0.00002 0.00005 -0.00006 -0.00001 -3.13906 D53 -0.00026 0.00002 0.00000 -0.00003 -0.00003 -0.00029 D54 -0.00907 0.00011 -0.00018 0.00004 -0.00014 -0.00921 D55 -3.13451 0.00007 -0.00010 -0.00005 -0.00016 -3.13467 D56 3.13530 0.00008 -0.00014 0.00001 -0.00012 3.13518 D57 0.00987 0.00003 -0.00006 -0.00009 -0.00014 0.00973 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007220 0.001800 NO RMS Displacement 0.001842 0.001200 NO Predicted change in Energy=-3.757639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035295 -0.386150 0.059253 2 6 0 -0.004580 0.004690 1.397047 3 7 0 1.237787 0.033026 2.110815 4 6 0 2.469177 0.404084 1.538828 5 8 0 2.626761 0.785393 0.407068 6 6 0 3.553134 0.250813 2.592035 7 6 0 2.838312 -0.259670 3.841536 8 6 0 1.378854 -0.397684 3.444479 9 8 0 0.486134 -0.805710 4.142371 10 1 0 3.193199 -1.231570 4.186458 11 1 0 2.901000 0.423566 4.689970 12 1 0 4.308441 -0.437288 2.209525 13 1 0 4.039959 1.217580 2.726770 14 6 0 -1.243993 -0.392381 -0.626268 15 6 0 -2.418870 -0.008078 0.010014 16 6 0 -2.379823 0.388013 1.342364 17 6 0 -1.177547 0.401756 2.038074 18 1 0 -1.152156 0.703835 3.074433 19 1 0 -3.288650 0.691856 1.847456 20 1 0 -3.358300 -0.015027 -0.529358 21 1 0 -1.262137 -0.697983 -1.665357 22 1 0 0.875796 -0.673071 -0.443596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394056 0.000000 3 N 2.450583 1.433088 0.000000 4 C 3.014298 2.509798 1.407542 0.000000 5 O 2.929169 2.917792 2.323372 1.204620 0.000000 6 C 4.438190 3.761104 2.374834 1.519112 2.432698 7 C 4.751766 3.758649 2.375447 2.424726 3.596176 8 C 3.668747 2.503551 1.408570 2.337337 3.490388 9 O 4.137605 2.904195 2.322860 3.489197 4.589812 10 H 5.307706 4.419835 3.119477 3.195234 4.321202 11 H 5.542654 4.411485 3.093678 3.180653 4.306899 12 H 4.847095 4.411078 3.108030 2.130876 2.751699 13 H 5.127893 4.426913 3.103987 2.130807 2.750441 14 C 1.389578 2.405746 3.719117 4.371456 4.175844 15 C 2.413875 2.784389 4.217369 5.138108 5.123050 16 C 2.782537 2.406597 3.715325 4.853005 5.108677 17 C 2.416872 1.394428 2.444400 3.680740 4.156936 18 H 3.395107 2.149269 2.662775 3.944868 4.626197 19 H 3.865758 3.385289 4.581708 5.773269 6.088970 20 H 3.395078 3.867669 5.300645 6.197784 6.110525 21 H 2.139313 3.384305 4.587317 5.040244 4.649611 22 H 1.079475 2.149974 2.674814 2.762088 2.432412 6 7 8 9 10 6 C 0.000000 7 C 1.527357 0.000000 8 C 2.423779 1.518789 0.000000 9 O 3.595313 2.433393 1.204362 0.000000 10 H 2.206627 1.090645 2.130200 2.740712 0.000000 11 H 2.203737 1.091138 2.131345 2.764519 1.754532 12 H 1.091001 2.203698 3.179490 4.299030 2.404769 13 H 1.090774 2.206564 3.194630 4.327505 2.974227 14 C 5.812366 6.053437 4.842555 5.089607 6.599640 15 C 6.511428 6.510133 5.135178 5.113867 7.101757 16 C 6.064692 5.821881 4.377655 4.180756 6.463011 17 C 4.765396 4.451638 3.025271 2.941746 5.136802 18 H 4.751599 4.176197 2.785011 2.470468 4.885131 19 H 6.896298 6.513173 5.052046 4.664583 7.154360 20 H 7.588260 7.587000 6.195033 6.101631 8.163397 21 H 6.497110 6.879802 5.759812 6.066116 7.374177 22 H 4.151718 4.731250 3.930144 4.604403 5.207656 11 12 13 14 15 11 H 0.000000 12 H 2.979021 0.000000 13 H 2.404546 1.754483 0.000000 14 C 6.790371 6.234842 6.461809 0.000000 15 C 7.098544 7.090753 7.113331 1.390281 0.000000 16 C 6.252586 6.794554 6.619544 2.403048 1.390528 17 C 4.864933 5.552427 5.325621 2.780970 2.412857 18 H 4.372252 5.645205 5.229040 3.860740 3.391467 19 H 6.816424 7.689073 7.399871 3.387552 2.150027 20 H 8.161654 8.152220 8.176547 2.149903 1.083281 21 H 7.679829 6.790730 7.146494 1.083249 2.149621 22 H 5.626506 4.344847 4.861862 2.146080 3.391578 16 17 18 19 20 16 C 0.000000 17 C 1.389126 0.000000 18 H 2.146386 1.079784 0.000000 19 H 1.083238 2.139451 2.463782 0.000000 20 H 2.150163 3.394275 4.286157 2.480682 0.000000 21 H 3.387476 3.864193 4.943966 4.286988 2.480085 22 H 3.861944 3.395608 4.287771 4.945155 4.285784 21 22 21 H 0.000000 22 H 2.462535 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6175954 0.6147342 0.4708688 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0830173729 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000346 -0.001911 0.000335 Rot= 1.000000 0.000270 -0.000025 0.000169 Ang= 0.04 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. SCF Done: E(RB3LYP) = -591.893140251 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250922 -0.001742472 0.000518752 2 6 0.000205867 0.003589600 -0.000504539 3 7 0.000349555 -0.003653865 -0.000493184 4 6 -0.000297850 0.001806984 0.000474866 5 8 -0.000010383 -0.000003909 0.000009687 6 6 -0.000002555 -0.000002167 -0.000006067 7 6 -0.000001437 -0.000003052 0.000004729 8 6 -0.000000309 0.000001911 0.000003638 9 8 0.000008822 0.000000778 -0.000001462 10 1 0.000000516 0.000000506 -0.000000955 11 1 0.000003183 0.000004934 -0.000003393 12 1 0.000002521 -0.000002556 0.000001585 13 1 0.000000597 0.000000265 0.000000496 14 6 -0.000003259 0.000003912 -0.000003654 15 6 -0.000001049 -0.000006920 -0.000001474 16 6 0.000002199 0.000005471 0.000000348 17 6 -0.000003914 -0.000001653 0.000002828 18 1 -0.000003189 0.000001786 -0.000003205 19 1 0.000000501 0.000001029 0.000000845 20 1 -0.000000148 -0.000000531 0.000000977 21 1 0.000000638 -0.000000749 0.000000314 22 1 0.000000615 0.000000698 -0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003653865 RMS 0.000716120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714541 RMS 0.000244982 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 7 out of 61 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= -3.83D-07 DEPred=-3.76D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.82D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00055 0.00539 0.00944 0.01902 0.02076 Eigenvalues --- 0.02189 0.02195 0.02212 0.02221 0.02248 Eigenvalues --- 0.02287 0.02489 0.02530 0.03533 0.03808 Eigenvalues --- 0.04827 0.05273 0.05668 0.08574 0.08680 Eigenvalues --- 0.09047 0.10801 0.14967 0.15746 0.15847 Eigenvalues --- 0.15990 0.16009 0.20022 0.21947 0.22237 Eigenvalues --- 0.22545 0.23805 0.24885 0.25223 0.27430 Eigenvalues --- 0.28579 0.29121 0.29716 0.31511 0.34650 Eigenvalues --- 0.34703 0.34706 0.34708 0.35213 0.35605 Eigenvalues --- 0.35613 0.35657 0.35934 0.37756 0.40869 Eigenvalues --- 0.42710 0.44825 0.46716 0.46972 0.47462 Eigenvalues --- 0.49452 0.51074 0.99482 1.022971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.80125897D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77613 0.22387 Iteration 1 RMS(Cart)= 0.00045981 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 -0.00000 -0.00001 0.00001 0.00001 2.63439 R2 2.62592 0.00000 0.00001 -0.00001 0.00000 2.62592 R3 2.03991 0.00000 -0.00001 0.00001 0.00000 2.03991 R4 2.70814 0.00000 0.00001 -0.00000 0.00000 2.70815 R5 2.63509 0.00000 0.00000 -0.00000 0.00000 2.63509 R6 2.65987 0.00000 -0.00000 0.00004 0.00003 2.65990 R7 2.66181 -0.00000 0.00003 -0.00003 -0.00001 2.66181 R8 2.27640 -0.00001 0.00000 -0.00001 -0.00001 2.27639 R9 2.87071 -0.00000 -0.00001 -0.00000 -0.00001 2.87069 R10 2.88629 0.00001 0.00001 -0.00001 -0.00000 2.88628 R11 2.06169 0.00000 0.00001 0.00001 0.00002 2.06171 R12 2.06126 0.00000 -0.00001 -0.00000 -0.00001 2.06125 R13 2.87010 0.00001 -0.00001 0.00003 0.00001 2.87011 R14 2.06102 -0.00000 -0.00001 -0.00000 -0.00001 2.06101 R15 2.06195 0.00000 0.00001 0.00000 0.00001 2.06196 R16 2.27591 -0.00001 -0.00000 -0.00000 -0.00001 2.27591 R17 2.62725 0.00000 -0.00000 0.00000 0.00000 2.62725 R18 2.04704 0.00000 -0.00000 0.00000 0.00000 2.04704 R19 2.62772 0.00001 0.00001 -0.00000 0.00000 2.62772 R20 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62507 -0.00000 -0.00001 0.00001 0.00000 2.62507 R22 2.04702 0.00000 -0.00000 0.00000 0.00000 2.04702 R23 2.04050 -0.00000 0.00001 -0.00001 -0.00000 2.04049 A1 2.08730 -0.00000 -0.00002 0.00003 0.00001 2.08731 A2 2.09780 0.00000 0.00005 -0.00005 -0.00000 2.09780 A3 2.09804 0.00000 -0.00003 0.00002 -0.00001 2.09803 A4 2.09741 -0.00002 0.00012 -0.00018 -0.00006 2.09735 A5 2.09723 0.00001 0.00001 -0.00001 -0.00000 2.09723 A6 2.08822 0.00002 -0.00013 0.00019 0.00006 2.08828 A7 2.16667 -0.00002 0.00012 -0.00019 -0.00007 2.16660 A8 2.15598 0.00003 -0.00014 0.00024 0.00010 2.15608 A9 1.95817 0.00003 0.00000 -0.00002 -0.00002 1.95815 A10 2.18914 -0.00000 0.00001 -0.00007 -0.00005 2.18909 A11 1.89221 -0.00001 -0.00001 0.00003 0.00002 1.89223 A12 2.20181 0.00001 -0.00001 0.00004 0.00003 2.20184 A13 1.84102 0.00000 0.00001 -0.00002 -0.00001 1.84101 A14 1.89078 -0.00000 -0.00007 0.00004 -0.00003 1.89075 A15 1.89091 0.00000 0.00007 0.00000 0.00007 1.89098 A16 1.98235 0.00008 -0.00006 -0.00003 -0.00009 1.98225 A17 1.98674 -0.00008 0.00006 0.00001 0.00007 1.98681 A18 1.86850 0.00000 -0.00000 0.00001 0.00001 1.86851 A19 1.84028 0.00001 -0.00001 0.00001 0.00000 1.84028 A20 1.98698 0.00008 0.00011 -0.00003 0.00008 1.98706 A21 1.98225 -0.00009 -0.00011 -0.00003 -0.00014 1.98211 A22 1.89060 -0.00001 0.00006 -0.00000 0.00006 1.89066 A23 1.89166 0.00000 -0.00006 0.00003 -0.00003 1.89163 A24 1.86857 0.00000 0.00000 0.00003 0.00003 1.86860 A25 1.89228 -0.00002 -0.00001 0.00001 -0.00000 1.89228 A26 2.18709 0.00001 -0.00001 0.00002 0.00000 2.18710 A27 2.20381 0.00000 0.00003 -0.00003 -0.00000 2.20381 A28 2.10371 -0.00000 0.00000 -0.00001 -0.00001 2.10370 A29 2.08180 -0.00000 0.00000 -0.00001 -0.00000 2.08180 A30 2.09767 0.00000 -0.00000 0.00002 0.00001 2.09768 A31 2.08693 0.00000 0.00001 -0.00002 -0.00000 2.08693 A32 2.09809 -0.00000 -0.00001 0.00001 0.00001 2.09810 A33 2.09816 -0.00000 -0.00001 0.00001 -0.00000 2.09815 A34 2.10249 0.00000 -0.00002 0.00003 0.00001 2.10250 A35 2.09799 0.00000 -0.00000 0.00000 0.00000 2.09799 A36 2.08270 -0.00000 0.00002 -0.00004 -0.00002 2.08269 A37 2.08861 -0.00001 0.00001 -0.00002 -0.00001 2.08860 A38 2.09567 0.00001 -0.00002 0.00005 0.00003 2.09569 A39 2.09879 -0.00000 0.00001 -0.00002 -0.00002 2.09877 D1 -3.12689 -0.00034 -0.00012 0.00007 -0.00006 -3.12695 D2 -0.01305 0.00030 0.00001 0.00001 0.00002 -0.01303 D3 0.00448 -0.00038 -0.00009 -0.00004 -0.00014 0.00435 D4 3.11833 0.00026 0.00004 -0.00010 -0.00006 3.11827 D5 0.00390 -0.00012 0.00000 -0.00007 -0.00007 0.00384 D6 -3.14049 -0.00008 0.00003 -0.00006 -0.00003 -3.14052 D7 -3.12747 -0.00008 -0.00003 0.00004 0.00001 -3.12746 D8 0.01132 -0.00004 0.00000 0.00005 0.00005 0.01137 D9 0.62832 0.00171 0.00000 0.00000 -0.00000 0.62832 D10 -2.43360 0.00101 0.00040 -0.00049 -0.00009 -2.43369 D11 -2.48567 0.00108 -0.00014 0.00006 -0.00008 -2.48575 D12 0.73559 0.00037 0.00027 -0.00043 -0.00017 0.73543 D13 0.01569 -0.00030 -0.00003 0.00002 -0.00001 0.01568 D14 3.14117 -0.00026 -0.00003 0.00004 0.00001 3.14118 D15 3.12968 0.00034 0.00011 -0.00004 0.00007 3.12975 D16 -0.02802 0.00038 0.00011 -0.00002 0.00008 -0.02794 D17 0.04858 -0.00040 0.00053 -0.00017 0.00037 0.04895 D18 -3.10022 -0.00036 0.00054 -0.00012 0.00042 -3.09980 D19 3.11846 0.00023 0.00016 0.00029 0.00046 3.11892 D20 -0.03034 0.00027 0.00017 0.00033 0.00051 -0.02984 D21 3.11066 0.00036 0.00000 0.00014 0.00014 3.11080 D22 -0.02990 0.00040 -0.00005 0.00014 0.00009 -0.02981 D23 0.04026 -0.00027 0.00036 -0.00029 0.00007 0.04033 D24 -3.10029 -0.00023 0.00030 -0.00029 0.00002 -3.10028 D25 0.00786 -0.00016 -0.00062 -0.00024 -0.00086 0.00701 D26 2.13618 -0.00006 -0.00072 -0.00027 -0.00099 2.13519 D27 -2.12572 -0.00006 -0.00073 -0.00024 -0.00096 -2.12668 D28 -3.14101 -0.00012 -0.00061 -0.00019 -0.00080 3.14137 D29 -1.01269 -0.00003 -0.00072 -0.00022 -0.00094 -1.01363 D30 1.00860 -0.00002 -0.00072 -0.00019 -0.00091 1.00768 D31 0.01493 0.00000 0.00080 0.00007 0.00087 0.01580 D32 2.08487 0.00004 0.00093 0.00005 0.00098 2.08585 D33 -2.05369 0.00004 0.00094 0.00004 0.00098 -2.05271 D34 -2.05315 -0.00004 0.00091 0.00006 0.00097 -2.05218 D35 0.01679 -0.00000 0.00104 0.00004 0.00108 0.01787 D36 2.16142 -0.00000 0.00105 0.00003 0.00108 2.16249 D37 2.08561 -0.00004 0.00092 0.00006 0.00098 2.08659 D38 -2.12763 0.00000 0.00105 0.00005 0.00110 -2.12654 D39 0.01699 -0.00000 0.00106 0.00003 0.00109 0.01808 D40 -0.03299 0.00016 -0.00072 0.00012 -0.00060 -0.03359 D41 3.10755 0.00012 -0.00067 0.00012 -0.00055 3.10700 D42 -2.16626 0.00006 -0.00088 0.00016 -0.00073 -2.16698 D43 0.97428 0.00002 -0.00083 0.00016 -0.00067 0.97361 D44 2.09526 0.00006 -0.00089 0.00011 -0.00078 2.09448 D45 -1.04738 0.00002 -0.00083 0.00011 -0.00073 -1.04811 D46 0.00255 -0.00006 0.00000 0.00010 0.00010 0.00265 D47 -3.14145 0.00002 -0.00002 0.00006 0.00005 -3.14141 D48 -3.13622 -0.00010 -0.00003 0.00009 0.00006 -3.13616 D49 0.00296 -0.00002 -0.00005 0.00006 0.00001 0.00297 D50 0.00013 0.00006 -0.00002 -0.00007 -0.00009 0.00004 D51 3.13890 0.00010 -0.00002 -0.00003 -0.00004 3.13885 D52 -3.13906 -0.00002 0.00000 -0.00004 -0.00003 -3.13909 D53 -0.00029 0.00002 0.00001 0.00001 0.00001 -0.00028 D54 -0.00921 0.00012 0.00003 0.00001 0.00004 -0.00917 D55 -3.13467 0.00008 0.00004 -0.00001 0.00003 -3.13464 D56 3.13518 0.00008 0.00003 -0.00003 -0.00000 3.13518 D57 0.00973 0.00004 0.00003 -0.00005 -0.00002 0.00971 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002128 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-9.271261D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035223 -0.385910 0.059282 2 6 0 -0.004633 0.004775 1.397128 3 7 0 1.237717 0.033072 2.110929 4 6 0 2.469073 0.404272 1.538916 5 8 0 2.626466 0.786051 0.407295 6 6 0 3.553199 0.250385 2.591850 7 6 0 2.838336 -0.259430 3.841600 8 6 0 1.378885 -0.397667 3.444569 9 8 0 0.486245 -0.805821 4.142483 10 1 0 3.193241 -1.231081 4.187185 11 1 0 2.900978 0.424411 4.689558 12 1 0 4.307841 -0.438414 2.209254 13 1 0 4.040851 1.216767 2.726297 14 6 0 -1.243873 -0.392201 -0.626324 15 6 0 -2.418847 -0.008180 0.009952 16 6 0 -2.379918 0.387796 1.342342 17 6 0 -1.177689 0.401610 2.038136 18 1 0 -1.152427 0.703578 3.074528 19 1 0 -3.288811 0.691458 1.847425 20 1 0 -3.358250 -0.015211 -0.529464 21 1 0 -1.261900 -0.697658 -1.665458 22 1 0 0.875942 -0.672601 -0.443566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394059 0.000000 3 N 2.450546 1.433089 0.000000 4 C 3.014167 2.509765 1.407560 0.000000 5 O 2.929026 2.917677 2.323352 1.204614 0.000000 6 C 4.437966 3.761097 2.374861 1.519105 2.432704 7 C 4.751765 3.758686 2.375450 2.424708 3.596160 8 C 3.668788 2.503617 1.408567 2.337334 3.490369 9 O 4.137727 2.904308 2.322857 3.489196 4.589796 10 H 5.308190 4.420199 3.119775 3.195642 4.321762 11 H 5.542324 4.411209 3.093366 3.180172 4.306265 12 H 4.846374 4.410600 3.107672 2.130854 2.751980 13 H 5.127955 4.427364 3.104412 2.130847 2.750231 14 C 1.389579 2.405756 3.719099 4.371338 4.175663 15 C 2.413872 2.784395 4.217377 5.138055 5.122877 16 C 2.782527 2.406592 3.715351 4.853001 5.108502 17 C 2.416874 1.394429 2.444444 3.680774 4.156805 18 H 3.395119 2.149285 2.662872 3.944990 4.626117 19 H 3.865748 3.385281 4.581742 5.773290 6.088794 20 H 3.395077 3.867674 5.300652 6.197730 6.110349 21 H 2.139311 3.384311 4.587281 5.040082 4.649418 22 H 1.079476 2.149977 2.674752 2.761875 2.432275 6 7 8 9 10 6 C 0.000000 7 C 1.527356 0.000000 8 C 2.423787 1.518796 0.000000 9 O 3.595308 2.433394 1.204358 0.000000 10 H 2.206673 1.090638 2.130246 2.740560 0.000000 11 H 2.203647 1.091145 2.131333 2.764724 1.754552 12 H 1.091012 2.203640 3.179064 4.298483 2.404759 13 H 1.090769 2.206604 3.195056 4.328010 2.973987 14 C 5.812181 6.053462 4.842629 5.089785 6.600119 15 C 6.511404 6.510194 5.135276 5.114060 7.102133 16 C 6.064818 5.821973 4.377774 4.180957 6.463281 17 C 4.765582 4.451732 3.025387 2.941912 5.137034 18 H 4.751976 4.176359 2.785177 2.470640 4.885257 19 H 6.896507 6.513283 5.052172 4.664781 7.154553 20 H 7.588232 7.587063 6.195131 6.101827 8.163771 21 H 6.496817 6.879801 5.759871 6.066291 7.374704 22 H 4.151307 4.731210 3.930156 4.604504 5.208227 11 12 13 14 15 11 H 0.000000 12 H 2.979201 0.000000 13 H 2.404482 1.754492 0.000000 14 C 6.790085 6.234113 6.461977 0.000000 15 C 7.098337 7.090160 7.113841 1.390282 0.000000 16 C 6.252444 6.794135 6.620332 2.403047 1.390530 17 C 4.864780 5.552113 5.326463 2.780982 2.412868 18 H 4.372225 5.645119 5.230178 3.860750 3.391466 19 H 6.816342 7.688735 7.400832 3.387554 2.150032 20 H 8.161458 8.151603 8.177068 2.149906 1.083280 21 H 7.679507 6.789891 7.146447 1.083249 2.149629 22 H 5.626115 4.343988 4.861521 2.146075 3.391573 16 17 18 19 20 16 C 0.000000 17 C 1.389127 0.000000 18 H 2.146374 1.079783 0.000000 19 H 1.083239 2.139443 2.463750 0.000000 20 H 2.150164 3.394282 4.286148 2.480686 0.000000 21 H 3.387481 3.864206 4.943977 4.286998 2.480100 22 H 3.861933 3.395610 4.287788 4.945145 4.285781 21 22 21 H 0.000000 22 H 2.462522 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6176024 0.6147334 0.4708650 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0823560980 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000038 0.000273 0.000070 Rot= 1.000000 -0.000039 0.000000 -0.000031 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893140259 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254685 -0.001735585 0.000514691 2 6 0.000206119 0.003578741 -0.000498778 3 7 0.000364239 -0.003642830 -0.000494598 4 6 -0.000309545 0.001802518 0.000477428 5 8 0.000000246 -0.000002858 0.000001933 6 6 -0.000002765 0.000000941 -0.000003719 7 6 -0.000001046 -0.000001505 0.000002990 8 6 -0.000000852 0.000001094 -0.000000898 9 8 0.000001790 -0.000000114 0.000001797 10 1 -0.000000026 0.000001146 0.000000020 11 1 -0.000000290 0.000000832 -0.000000823 12 1 -0.000000089 0.000000072 -0.000000459 13 1 0.000000833 -0.000000488 -0.000000464 14 6 -0.000001786 -0.000001580 0.000000061 15 6 0.000000614 0.000000761 -0.000000473 16 6 -0.000000357 0.000000254 0.000000909 17 6 -0.000000557 -0.000000269 0.000000334 18 1 0.000000095 0.000001029 -0.000000773 19 1 0.000000129 0.000000576 -0.000000166 20 1 -0.000000531 0.000000007 0.000000415 21 1 -0.000000389 -0.000001224 0.000000783 22 1 -0.000001146 -0.000001521 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642830 RMS 0.000714154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714696 RMS 0.000244961 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 7 out of 61 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= -8.36D-09 DEPred=-9.27D-09 R= 9.02D-01 Trust test= 9.02D-01 RLast= 4.25D-03 DXMaxT set to 6.87D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00056 0.00590 0.00952 0.01896 0.02078 Eigenvalues --- 0.02189 0.02193 0.02212 0.02221 0.02252 Eigenvalues --- 0.02287 0.02489 0.02553 0.03535 0.03831 Eigenvalues --- 0.04836 0.05266 0.05668 0.08535 0.08680 Eigenvalues --- 0.09067 0.10789 0.14921 0.15741 0.15845 Eigenvalues --- 0.15992 0.16010 0.19995 0.21923 0.22262 Eigenvalues --- 0.22555 0.23713 0.24820 0.25288 0.27470 Eigenvalues --- 0.28223 0.28918 0.29275 0.31467 0.34658 Eigenvalues --- 0.34698 0.34704 0.34716 0.35234 0.35605 Eigenvalues --- 0.35613 0.35657 0.35896 0.37701 0.41186 Eigenvalues --- 0.42657 0.44902 0.46741 0.46955 0.47457 Eigenvalues --- 0.49718 0.50357 0.99420 1.020791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.53279894D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84333 0.13059 0.02608 Iteration 1 RMS(Cart)= 0.00005005 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 -0.00000 -0.00000 -0.00000 -0.00000 2.63439 R2 2.62592 0.00000 0.00000 0.00000 0.00000 2.62593 R3 2.03991 -0.00000 -0.00000 0.00000 -0.00000 2.03991 R4 2.70815 0.00000 0.00000 -0.00000 -0.00000 2.70815 R5 2.63509 -0.00000 0.00000 0.00000 0.00000 2.63509 R6 2.65990 -0.00000 -0.00001 0.00003 0.00002 2.65992 R7 2.66181 -0.00001 0.00000 -0.00000 0.00000 2.66181 R8 2.27639 -0.00000 0.00000 -0.00001 -0.00000 2.27639 R9 2.87069 0.00000 0.00000 -0.00001 -0.00001 2.87068 R10 2.88628 0.00001 0.00000 0.00001 0.00001 2.88629 R11 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R12 2.06125 0.00000 0.00000 0.00000 0.00000 2.06126 R13 2.87011 0.00000 -0.00000 -0.00000 -0.00001 2.87010 R14 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R15 2.06196 -0.00000 -0.00000 -0.00000 -0.00000 2.06196 R16 2.27591 -0.00000 0.00000 -0.00000 -0.00000 2.27591 R17 2.62725 0.00000 -0.00000 -0.00000 -0.00000 2.62725 R18 2.04704 -0.00000 -0.00000 -0.00000 -0.00000 2.04704 R19 2.62772 0.00000 -0.00000 0.00000 0.00000 2.62772 R20 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R21 2.62507 0.00000 -0.00000 0.00000 -0.00000 2.62507 R22 2.04702 -0.00000 -0.00000 0.00000 -0.00000 2.04702 R23 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 A1 2.08731 -0.00001 -0.00000 0.00001 0.00000 2.08731 A2 2.09780 0.00000 0.00001 -0.00000 0.00001 2.09781 A3 2.09803 0.00000 -0.00000 -0.00001 -0.00001 2.09802 A4 2.09735 0.00000 0.00002 -0.00001 0.00001 2.09736 A5 2.09723 0.00001 0.00000 -0.00001 -0.00000 2.09722 A6 2.08828 -0.00000 -0.00002 0.00002 -0.00000 2.08827 A7 2.16660 0.00000 0.00003 -0.00002 0.00000 2.16660 A8 2.15608 0.00000 -0.00003 0.00003 -0.00000 2.15608 A9 1.95815 0.00003 0.00000 -0.00001 -0.00000 1.95815 A10 2.18909 0.00001 0.00001 -0.00001 0.00000 2.18909 A11 1.89223 -0.00002 -0.00000 -0.00000 -0.00001 1.89223 A12 2.20184 0.00001 -0.00001 0.00001 0.00000 2.20184 A13 1.84101 0.00000 0.00000 0.00000 0.00001 1.84102 A14 1.89075 -0.00000 -0.00000 0.00001 0.00000 1.89075 A15 1.89098 0.00000 -0.00000 0.00000 0.00000 1.89098 A16 1.98225 0.00008 0.00001 -0.00000 0.00001 1.98226 A17 1.98681 -0.00008 -0.00000 -0.00001 -0.00001 1.98680 A18 1.86851 0.00000 -0.00000 -0.00000 -0.00000 1.86850 A19 1.84028 0.00001 -0.00000 0.00000 -0.00000 1.84028 A20 1.98706 0.00008 0.00000 -0.00000 -0.00000 1.98705 A21 1.98211 -0.00008 0.00001 -0.00001 -0.00000 1.98211 A22 1.89066 -0.00001 -0.00000 0.00001 0.00000 1.89067 A23 1.89163 0.00000 -0.00000 -0.00000 -0.00001 1.89163 A24 1.86860 0.00000 -0.00000 0.00001 0.00000 1.86860 A25 1.89228 -0.00002 -0.00000 0.00000 0.00000 1.89228 A26 2.18710 0.00001 -0.00000 0.00001 0.00001 2.18710 A27 2.20381 0.00001 0.00000 -0.00001 -0.00001 2.20380 A28 2.10370 -0.00000 0.00000 -0.00000 0.00000 2.10370 A29 2.08180 -0.00000 0.00000 -0.00000 -0.00000 2.08180 A30 2.09768 0.00000 -0.00000 0.00000 -0.00000 2.09768 A31 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A32 2.09810 -0.00000 -0.00000 0.00000 0.00000 2.09810 A33 2.09815 -0.00000 -0.00000 0.00000 0.00000 2.09815 A34 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A35 2.09799 0.00000 -0.00000 -0.00000 -0.00000 2.09799 A36 2.08269 0.00000 0.00000 -0.00000 0.00000 2.08269 A37 2.08860 -0.00001 0.00000 0.00000 0.00000 2.08861 A38 2.09569 0.00000 -0.00001 0.00001 0.00000 2.09570 A39 2.09877 0.00000 0.00000 -0.00001 -0.00001 2.09877 D1 -3.12695 -0.00034 -0.00001 0.00001 0.00000 -3.12695 D2 -0.01303 0.00030 -0.00000 0.00001 0.00001 -0.01302 D3 0.00435 -0.00038 0.00001 0.00000 0.00001 0.00436 D4 3.11827 0.00026 0.00001 0.00001 0.00003 3.11830 D5 0.00384 -0.00012 0.00001 -0.00000 0.00001 0.00384 D6 -3.14052 -0.00008 0.00001 -0.00001 0.00000 -3.14052 D7 -3.12746 -0.00008 -0.00001 -0.00000 -0.00001 -3.12747 D8 0.01137 -0.00004 -0.00001 -0.00001 -0.00001 0.01136 D9 0.62832 0.00171 0.00000 0.00000 -0.00000 0.62832 D10 -2.43369 0.00101 0.00006 -0.00003 0.00003 -2.43367 D11 -2.48575 0.00108 -0.00000 -0.00001 -0.00001 -2.48576 D12 0.73543 0.00037 0.00006 -0.00004 0.00002 0.73544 D13 0.01568 -0.00030 -0.00000 -0.00001 -0.00002 0.01567 D14 3.14118 -0.00026 -0.00000 -0.00000 -0.00001 3.14117 D15 3.12975 0.00034 0.00000 -0.00001 -0.00000 3.12975 D16 -0.02794 0.00038 -0.00000 0.00000 0.00000 -0.02793 D17 0.04895 -0.00040 0.00000 -0.00008 -0.00007 0.04888 D18 -3.09980 -0.00037 -0.00000 -0.00007 -0.00007 -3.09987 D19 3.11892 0.00023 -0.00005 -0.00005 -0.00010 3.11882 D20 -0.02984 0.00027 -0.00006 -0.00004 -0.00009 -0.02993 D21 3.11080 0.00036 -0.00002 0.00007 0.00004 3.11084 D22 -0.02981 0.00040 -0.00002 0.00007 0.00005 -0.02976 D23 0.04033 -0.00027 0.00003 0.00004 0.00007 0.04040 D24 -3.10028 -0.00023 0.00003 0.00004 0.00007 -3.10020 D25 0.00701 -0.00016 0.00006 0.00002 0.00008 0.00709 D26 2.13519 -0.00006 0.00007 0.00002 0.00009 2.13528 D27 -2.12668 -0.00006 0.00007 0.00002 0.00009 -2.12660 D28 3.14137 -0.00012 0.00005 0.00003 0.00008 3.14146 D29 -1.01363 -0.00002 0.00006 0.00003 0.00010 -1.01353 D30 1.00768 -0.00003 0.00006 0.00003 0.00009 1.00778 D31 0.01580 -0.00000 -0.00004 0.00000 -0.00004 0.01576 D32 2.08585 0.00004 -0.00005 0.00001 -0.00004 2.08582 D33 -2.05271 0.00004 -0.00004 0.00001 -0.00003 -2.05274 D34 -2.05218 -0.00004 -0.00005 -0.00000 -0.00005 -2.05223 D35 0.01787 0.00000 -0.00005 0.00000 -0.00005 0.01783 D36 2.16249 -0.00000 -0.00005 0.00001 -0.00004 2.16245 D37 2.08659 -0.00004 -0.00005 0.00001 -0.00004 2.08655 D38 -2.12654 0.00000 -0.00005 0.00001 -0.00004 -2.12657 D39 0.01808 0.00000 -0.00005 0.00002 -0.00003 0.01805 D40 -0.03359 0.00016 0.00001 -0.00002 -0.00001 -0.03361 D41 3.10700 0.00012 0.00001 -0.00003 -0.00002 3.10698 D42 -2.16698 0.00006 0.00001 -0.00003 -0.00001 -2.16700 D43 0.97361 0.00002 0.00001 -0.00003 -0.00002 0.97359 D44 2.09448 0.00006 0.00002 -0.00004 -0.00002 2.09446 D45 -1.04811 0.00002 0.00002 -0.00004 -0.00003 -1.04813 D46 0.00265 -0.00006 -0.00002 -0.00000 -0.00002 0.00263 D47 -3.14141 0.00002 -0.00001 0.00000 -0.00001 -3.14141 D48 -3.13616 -0.00010 -0.00001 -0.00000 -0.00001 -3.13617 D49 0.00297 -0.00002 -0.00001 0.00001 -0.00000 0.00297 D50 0.00004 0.00006 0.00001 0.00000 0.00001 0.00005 D51 3.13885 0.00010 0.00001 0.00001 0.00002 3.13887 D52 -3.13909 -0.00002 0.00001 -0.00000 0.00000 -3.13909 D53 -0.00028 0.00002 -0.00000 0.00000 0.00000 -0.00027 D54 -0.00917 0.00012 -0.00000 0.00001 0.00000 -0.00917 D55 -3.13464 0.00008 -0.00000 -0.00001 -0.00001 -3.13464 D56 3.13518 0.00008 0.00000 -0.00000 0.00000 3.13518 D57 0.00971 0.00004 0.00001 -0.00001 -0.00001 0.00970 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-3.635427D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4331 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2046 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5191 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5274 -DE/DX = 0.0 ! ! R11 R(6,12) 1.091 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5188 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0911 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3903 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3905 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.594 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1953 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.208 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1693 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1623 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6495 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.137 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5342 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.1937 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.4255 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.417 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.1561 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4822 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.332 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3453 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5747 -DE/DX = 0.0001 ! ! A17 A(7,6,13) 113.8358 -DE/DX = -0.0001 ! ! A18 A(12,6,13) 107.0576 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4403 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.8499 -DE/DX = 0.0001 ! ! A21 A(6,7,11) 113.5668 -DE/DX = -0.0001 ! ! A22 A(8,7,10) 108.327 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3825 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0627 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.4198 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.3113 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.2688 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.5332 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.2782 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1884 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.5723 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.2122 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.2154 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.4645 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2062 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.3291 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.6683 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.0744 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.2509 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.161 -DE/DX = -0.0003 ! ! D2 D(14,1,2,17) -0.7463 -DE/DX = 0.0003 ! ! D3 D(22,1,2,3) 0.2491 -DE/DX = -0.0004 ! ! D4 D(22,1,2,17) 178.6637 -DE/DX = 0.0003 ! ! D5 D(2,1,14,15) 0.2197 -DE/DX = -0.0001 ! ! D6 D(2,1,14,21) -179.9384 -DE/DX = -0.0001 ! ! D7 D(22,1,14,15) -179.1903 -DE/DX = -0.0001 ! ! D8 D(22,1,14,21) 0.6516 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 36.0001 -DE/DX = 0.0017 ! ! D10 D(1,2,3,8) -139.4404 -DE/DX = 0.001 ! ! D11 D(17,2,3,4) -142.4227 -DE/DX = 0.0011 ! ! D12 D(17,2,3,8) 42.1368 -DE/DX = 0.0004 ! ! D13 D(1,2,17,16) 0.8986 -DE/DX = -0.0003 ! ! D14 D(1,2,17,18) 179.9763 -DE/DX = -0.0003 ! ! D15 D(3,2,17,16) 179.3215 -DE/DX = 0.0003 ! ! D16 D(3,2,17,18) -1.6008 -DE/DX = 0.0004 ! ! D17 D(2,3,4,5) 2.8046 -DE/DX = -0.0004 ! ! D18 D(2,3,4,6) -177.6056 -DE/DX = -0.0004 ! ! D19 D(8,3,4,5) 178.7007 -DE/DX = 0.0002 ! ! D20 D(8,3,4,6) -1.7095 -DE/DX = 0.0003 ! ! D21 D(2,3,8,7) 178.2358 -DE/DX = 0.0004 ! ! D22 D(2,3,8,9) -1.7077 -DE/DX = 0.0004 ! ! D23 D(4,3,8,7) 2.3108 -DE/DX = -0.0003 ! ! D24 D(4,3,8,9) -177.6327 -DE/DX = -0.0002 ! ! D25 D(3,4,6,7) 0.4015 -DE/DX = -0.0002 ! ! D26 D(3,4,6,12) 122.3373 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -121.85 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 179.9875 -DE/DX = -0.0001 ! ! D29 D(5,4,6,12) -58.0767 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.736 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.9051 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.5107 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -117.6117 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -117.5814 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 1.0241 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.9018 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.5528 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -121.8416 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 1.036 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -1.9246 -DE/DX = 0.0002 ! ! D41 D(6,7,8,9) 178.0182 -DE/DX = 0.0001 ! ! D42 D(10,7,8,3) -124.1591 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 55.7837 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 120.0051 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -60.0521 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1517 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) -179.9894 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.6887 -DE/DX = -0.0001 ! ! D49 D(21,14,15,20) 0.1702 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0022 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.843 -DE/DX = 0.0001 ! ! D52 D(20,15,16,17) -179.8567 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0159 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.5254 -DE/DX = 0.0001 ! ! D55 D(15,16,17,18) -179.6015 -DE/DX = 0.0001 ! ! D56 D(19,16,17,2) 179.6324 -DE/DX = 0.0001 ! ! D57 D(19,16,17,18) 0.5563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01599797 RMS(Int)= 0.00736324 Iteration 2 RMS(Cart)= 0.00018833 RMS(Int)= 0.00736265 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00736265 Iteration 1 RMS(Cart)= 0.00943330 RMS(Int)= 0.00433150 Iteration 2 RMS(Cart)= 0.00555794 RMS(Int)= 0.00482763 Iteration 3 RMS(Cart)= 0.00327266 RMS(Int)= 0.00549776 Iteration 4 RMS(Cart)= 0.00192635 RMS(Int)= 0.00598045 Iteration 5 RMS(Cart)= 0.00113365 RMS(Int)= 0.00628761 Iteration 6 RMS(Cart)= 0.00066707 RMS(Int)= 0.00647511 Iteration 7 RMS(Cart)= 0.00039250 RMS(Int)= 0.00658755 Iteration 8 RMS(Cart)= 0.00023093 RMS(Int)= 0.00665441 Iteration 9 RMS(Cart)= 0.00013587 RMS(Int)= 0.00669397 Iteration 10 RMS(Cart)= 0.00007994 RMS(Int)= 0.00671732 Iteration 11 RMS(Cart)= 0.00004703 RMS(Int)= 0.00673109 Iteration 12 RMS(Cart)= 0.00002767 RMS(Int)= 0.00673920 Iteration 13 RMS(Cart)= 0.00001628 RMS(Int)= 0.00674398 Iteration 14 RMS(Cart)= 0.00000958 RMS(Int)= 0.00674679 Iteration 15 RMS(Cart)= 0.00000563 RMS(Int)= 0.00674844 Iteration 16 RMS(Cart)= 0.00000331 RMS(Int)= 0.00674941 Iteration 17 RMS(Cart)= 0.00000195 RMS(Int)= 0.00674999 Iteration 18 RMS(Cart)= 0.00000115 RMS(Int)= 0.00675032 Iteration 19 RMS(Cart)= 0.00000068 RMS(Int)= 0.00675052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043440 -0.420803 0.062649 2 6 0 0.001942 0.016417 1.385656 3 7 0 1.244281 0.022066 2.100046 4 6 0 2.470268 0.440189 1.549478 5 8 0 2.626552 0.862957 0.432293 6 6 0 3.550791 0.272785 2.604174 7 6 0 2.836880 -0.283436 3.834908 8 6 0 1.381779 -0.432638 3.425898 9 8 0 0.490335 -0.867689 4.108996 10 1 0 3.202969 -1.257947 4.160247 11 1 0 2.885153 0.381507 4.698731 12 1 0 4.320853 -0.388596 2.204171 13 1 0 4.018925 1.243422 2.773399 14 6 0 -1.255854 -0.428217 -0.616284 15 6 0 -2.421248 -0.007587 0.014601 16 6 0 -2.369612 0.422146 1.336126 17 6 0 -1.163485 0.437491 2.025103 18 1 0 -1.129151 0.761583 3.054555 19 1 0 -3.271884 0.749093 1.838590 20 1 0 -3.363822 -0.016738 -0.519227 21 1 0 -1.284737 -0.765579 -1.645308 22 1 0 0.859705 -0.740425 -0.434888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394119 0.000000 3 N 2.450580 1.433105 0.000000 4 C 3.044782 2.509792 1.407479 0.000000 5 O 2.985554 2.917894 2.323611 1.204682 0.000000 6 C 4.456334 3.760963 2.374236 1.519190 2.433020 7 C 4.748163 3.758407 2.374753 2.425125 3.596699 8 C 3.652784 2.503635 1.408384 2.338288 3.491375 9 O 4.105795 2.904609 2.322925 3.490246 4.590937 10 H 5.294364 4.423679 3.117583 3.199474 4.327601 11 H 5.541987 4.407116 3.094322 3.177007 4.301298 12 H 4.861502 4.414407 3.105604 2.130767 2.752561 13 H 5.159517 4.423519 3.105441 2.131080 2.750315 14 C 1.389587 2.405725 3.719123 4.396435 4.223709 15 C 2.413923 2.784280 4.217352 5.146191 5.139319 16 C 2.782694 2.406520 3.715355 4.844614 5.096360 17 C 2.417105 1.394424 2.444490 3.664750 4.133092 18 H 3.395335 2.149387 2.662922 3.914635 4.581685 19 H 3.865938 3.385248 4.581777 5.757719 6.064832 20 H 3.395111 3.867563 5.300632 6.206845 6.128934 21 H 2.139347 3.384347 4.587373 5.075490 4.718764 22 H 1.079524 2.150104 2.674916 2.815221 2.538619 6 7 8 9 10 6 C 0.000000 7 C 1.527664 0.000000 8 C 2.424349 1.518839 0.000000 9 O 3.596048 2.433670 1.204393 0.000000 10 H 2.210313 1.090660 2.130056 2.741042 0.000000 11 H 2.200469 1.091178 2.131448 2.764675 1.754645 12 H 1.091064 2.207382 3.183192 4.304736 2.414885 13 H 1.090835 2.203480 3.192095 4.323373 2.974219 14 C 5.828086 6.048516 4.826630 5.056737 6.586714 15 C 6.515347 6.505287 5.126464 5.097173 7.098000 16 C 6.056520 5.818017 4.378440 4.187097 6.469315 17 C 4.752563 4.449500 3.032774 2.963314 5.147745 18 H 4.726904 4.174975 2.805143 2.527668 4.905947 19 H 6.881998 6.509102 5.056938 4.682203 7.165336 20 H 7.592847 7.581446 6.185282 6.082688 8.158481 21 H 6.520631 6.874079 5.739189 6.022734 7.354346 22 H 4.183830 4.727496 3.908064 4.560648 5.184012 11 12 13 14 15 11 H 0.000000 12 H 2.979450 0.000000 13 H 2.394836 1.754612 0.000000 14 C 6.786234 6.249495 6.489038 0.000000 15 C 7.088749 7.098965 7.117009 1.390355 0.000000 16 C 6.238696 6.795081 6.599519 2.403223 1.390599 17 C 4.852102 5.549094 5.297815 2.781170 2.412920 18 H 4.354585 5.634589 5.178214 3.860924 3.391527 19 H 6.798871 7.686198 7.367098 3.387748 2.150135 20 H 8.150790 8.161458 8.181341 2.149945 1.083282 21 H 7.677931 6.810524 7.189568 1.083300 2.149769 22 H 5.631626 4.366687 4.920307 2.146152 3.391717 16 17 18 19 20 16 C 0.000000 17 C 1.389124 0.000000 18 H 2.146382 1.079808 0.000000 19 H 1.083263 2.139446 2.463744 0.000000 20 H 2.150211 3.394322 4.286193 2.480775 0.000000 21 H 3.387713 3.864453 4.944203 4.287252 2.480205 22 H 3.862195 3.395930 4.288098 4.945442 4.285909 21 22 21 H 0.000000 22 H 2.462596 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6170301 0.6111915 0.4730329 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.7146110676 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.77D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.003563 0.031569 -0.004450 Rot= 0.999981 -0.005512 0.000202 -0.002886 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.893415437 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152603 -0.000001039 0.000958502 2 6 -0.000623572 -0.000181475 0.000349930 3 7 0.000394845 -0.001165816 -0.000211890 4 6 -0.000185306 0.001365412 -0.000123481 5 8 -0.000904467 -0.000414424 0.000094792 6 6 0.000011643 0.000114836 0.000083083 7 6 0.000040087 0.000127160 0.000027519 8 6 -0.000161231 -0.000474046 -0.000112815 9 8 -0.000111854 0.000277191 -0.000299410 10 1 0.000230449 0.000046798 -0.000222212 11 1 -0.000181086 -0.000209345 0.000160191 12 1 -0.000076634 -0.000169372 0.000279060 13 1 0.000068456 -0.000026542 -0.000304304 14 6 0.000210830 0.000078906 -0.000367624 15 6 0.000154852 -0.000151467 0.000241853 16 6 -0.000169709 0.000154737 0.000015384 17 6 0.000770143 0.000544283 -0.000751764 18 1 0.000107015 0.000114358 0.000238488 19 1 -0.000009830 -0.000035955 -0.000031816 20 1 0.000030290 0.000013906 0.000005482 21 1 -0.000047467 0.000015920 0.000025335 22 1 0.000605147 -0.000024027 -0.000054305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365412 RMS 0.000371606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550989 RMS 0.000369407 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00056 0.00591 0.00957 0.01897 0.02078 Eigenvalues --- 0.02189 0.02192 0.02212 0.02221 0.02252 Eigenvalues --- 0.02287 0.02489 0.02552 0.03535 0.03830 Eigenvalues --- 0.04834 0.05267 0.05667 0.08538 0.08679 Eigenvalues --- 0.09072 0.10790 0.14920 0.15741 0.15846 Eigenvalues --- 0.15992 0.16010 0.19994 0.21923 0.22265 Eigenvalues --- 0.22559 0.23714 0.24849 0.25294 0.27462 Eigenvalues --- 0.28216 0.28906 0.29275 0.31460 0.34658 Eigenvalues --- 0.34698 0.34704 0.34715 0.35235 0.35605 Eigenvalues --- 0.35613 0.35657 0.35896 0.37703 0.41183 Eigenvalues --- 0.42658 0.44895 0.46739 0.46954 0.47457 Eigenvalues --- 0.49710 0.50326 0.99420 1.020781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09860468D-04 EMin= 5.63822892D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01446700 RMS(Int)= 0.00008321 Iteration 2 RMS(Cart)= 0.00014596 RMS(Int)= 0.00001617 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001617 Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000180 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 -0.00085 0.00000 -0.00193 -0.00193 2.63258 R2 2.62594 -0.00014 0.00000 -0.00017 -0.00017 2.62577 R3 2.04001 0.00054 0.00000 0.00129 0.00129 2.04130 R4 2.70818 -0.00107 0.00000 -0.00189 -0.00189 2.70629 R5 2.63508 -0.00079 0.00000 -0.00215 -0.00215 2.63293 R6 2.65975 -0.00096 0.00000 -0.00171 -0.00171 2.65804 R7 2.66146 -0.00057 0.00000 -0.00251 -0.00251 2.65895 R8 2.27652 -0.00035 0.00000 -0.00047 -0.00047 2.27605 R9 2.87085 0.00007 0.00000 0.00050 0.00050 2.87135 R10 2.88687 0.00028 0.00000 0.00147 0.00147 2.88834 R11 2.06181 -0.00005 0.00000 -0.00020 -0.00020 2.06161 R12 2.06138 -0.00004 0.00000 -0.00005 -0.00005 2.06133 R13 2.87019 0.00020 0.00000 0.00091 0.00091 2.87110 R14 2.06105 -0.00003 0.00000 0.00013 0.00013 2.06118 R15 2.06203 -0.00001 0.00000 -0.00029 -0.00029 2.06174 R16 2.27597 -0.00019 0.00000 -0.00013 -0.00013 2.27584 R17 2.62739 0.00011 0.00000 0.00044 0.00043 2.62782 R18 2.04714 -0.00003 0.00000 -0.00017 -0.00017 2.04697 R19 2.62785 0.00008 0.00000 0.00022 0.00021 2.62806 R20 2.04711 -0.00003 0.00000 0.00001 0.00001 2.04712 R21 2.62506 0.00005 0.00000 0.00023 0.00023 2.62529 R22 2.04707 -0.00002 0.00000 -0.00012 -0.00012 2.04695 R23 2.04054 0.00027 0.00000 0.00113 0.00113 2.04167 A1 2.08718 -0.00002 0.00000 -0.00045 -0.00043 2.08675 A2 2.09786 -0.00026 0.00000 -0.00150 -0.00150 2.09636 A3 2.09808 0.00028 0.00000 0.00195 0.00194 2.10002 A4 2.09731 -0.00130 0.00000 -0.00288 -0.00298 2.09432 A5 2.09749 0.00063 0.00000 0.00258 0.00252 2.10001 A6 2.08833 0.00068 0.00000 0.00055 0.00045 2.08878 A7 2.16673 -0.00155 0.00000 -0.00373 -0.00373 2.16299 A8 2.15632 0.00084 0.00000 0.00029 0.00029 2.15661 A9 1.95964 0.00071 0.00000 0.00323 0.00322 1.96286 A10 2.18955 -0.00097 0.00000 -0.00280 -0.00279 2.18675 A11 1.89149 -0.00014 0.00000 -0.00150 -0.00151 1.88998 A12 2.20213 0.00111 0.00000 0.00430 0.00431 2.20644 A13 1.84112 -0.00016 0.00000 -0.00009 -0.00010 1.84102 A14 1.89048 0.00024 0.00000 0.00133 0.00133 1.89181 A15 1.89113 -0.00012 0.00000 -0.00012 -0.00012 1.89101 A16 1.98721 -0.00024 0.00000 -0.00445 -0.00445 1.98276 A17 1.98182 0.00030 0.00000 0.00350 0.00351 1.98533 A18 1.86855 -0.00002 0.00000 -0.00005 -0.00005 1.86850 A19 1.84059 -0.00005 0.00000 -0.00002 -0.00004 1.84055 A20 1.99191 -0.00022 0.00000 -0.00625 -0.00625 1.98567 A21 1.97711 0.00024 0.00000 0.00540 0.00541 1.98252 A22 1.89033 0.00018 0.00000 0.00050 0.00050 1.89083 A23 1.89170 -0.00014 0.00000 0.00058 0.00058 1.89228 A24 1.86867 -0.00001 0.00000 -0.00009 -0.00008 1.86859 A25 1.89160 -0.00037 0.00000 -0.00146 -0.00146 1.89013 A26 2.18744 -0.00020 0.00000 -0.00187 -0.00187 2.18556 A27 2.20415 0.00057 0.00000 0.00334 0.00334 2.20749 A28 2.10367 -0.00033 0.00000 -0.00166 -0.00166 2.10201 A29 2.08177 0.00021 0.00000 0.00178 0.00178 2.08356 A30 2.09774 0.00011 0.00000 -0.00012 -0.00012 2.09762 A31 2.08700 0.00015 0.00000 0.00175 0.00174 2.08874 A32 2.09805 -0.00008 0.00000 -0.00086 -0.00085 2.09720 A33 2.09813 -0.00007 0.00000 -0.00089 -0.00088 2.09725 A34 2.10249 -0.00019 0.00000 -0.00124 -0.00125 2.10125 A35 2.09803 0.00006 0.00000 -0.00020 -0.00020 2.09783 A36 2.08266 0.00014 0.00000 0.00144 0.00144 2.08411 A37 2.08851 -0.00024 0.00000 -0.00094 -0.00093 2.08758 A38 2.09584 0.00003 0.00000 -0.00100 -0.00100 2.09483 A39 2.09876 0.00021 0.00000 0.00192 0.00191 2.10067 D1 3.13538 0.00019 0.00000 0.01453 0.01452 -3.13329 D2 0.00533 -0.00012 0.00000 -0.01029 -0.01030 -0.00497 D3 -0.01892 0.00014 0.00000 0.01487 0.01486 -0.00406 D4 3.13422 -0.00018 0.00000 -0.00995 -0.00995 3.12426 D5 -0.00346 -0.00001 0.00000 0.00265 0.00264 -0.00082 D6 3.13776 0.00001 0.00000 0.00220 0.00220 3.13996 D7 -3.13234 0.00005 0.00000 0.00233 0.00232 -3.13003 D8 0.00888 0.00007 0.00000 0.00188 0.00188 0.01076 D9 0.73304 0.00047 0.00000 0.00000 0.00001 0.73304 D10 -2.37220 0.00032 0.00000 0.00744 0.00744 -2.36476 D11 -2.42004 0.00078 0.00000 0.02470 0.02467 -2.39537 D12 0.75791 0.00063 0.00000 0.03214 0.03211 0.79002 D13 -0.00267 0.00016 0.00000 0.01167 0.01168 0.00901 D14 3.12530 0.00015 0.00000 0.00963 0.00965 3.13495 D15 -3.13278 -0.00014 0.00000 -0.01300 -0.01303 3.13737 D16 -0.00481 -0.00015 0.00000 -0.01503 -0.01506 -0.01987 D17 0.02423 -0.00028 0.00000 0.00170 0.00170 0.02593 D18 -3.12220 -0.00013 0.00000 0.00263 0.00263 -3.11956 D19 3.13308 -0.00014 0.00000 -0.00504 -0.00504 3.12804 D20 -0.01335 0.00001 0.00000 -0.00411 -0.00411 -0.01746 D21 3.13289 0.00008 0.00000 -0.00917 -0.00919 3.12371 D22 -0.00532 0.00008 0.00000 -0.01179 -0.01180 -0.01712 D23 0.02381 -0.00001 0.00000 -0.00239 -0.00238 0.02143 D24 -3.11440 -0.00001 0.00000 -0.00501 -0.00499 -3.11939 D25 -0.00252 -0.00002 0.00000 0.00871 0.00871 0.00618 D26 2.13143 -0.00026 0.00000 0.00411 0.00410 2.13553 D27 -2.13046 -0.00022 0.00000 0.00469 0.00469 -2.12578 D28 3.13419 0.00013 0.00000 0.00962 0.00962 -3.13937 D29 -1.01504 -0.00011 0.00000 0.00502 0.00502 -1.01003 D30 1.00625 -0.00007 0.00000 0.00560 0.00560 1.01185 D31 0.01577 0.00001 0.00000 -0.00978 -0.00978 0.00599 D32 2.08834 0.00008 0.00000 -0.01268 -0.01268 2.07566 D33 -2.05028 0.00008 0.00000 -0.01343 -0.01344 -2.06371 D34 -2.05470 -0.00005 0.00000 -0.00887 -0.00887 -2.06357 D35 0.01787 0.00002 0.00000 -0.01177 -0.01177 0.00610 D36 2.16244 0.00001 0.00000 -0.01252 -0.01252 2.14992 D37 2.08405 -0.00007 0.00000 -0.00805 -0.00805 2.07600 D38 -2.12657 -0.00000 0.00000 -0.01095 -0.01095 -2.13751 D39 0.01801 -0.00000 0.00000 -0.01170 -0.01170 0.00630 D40 -0.02400 0.00000 0.00000 0.00777 0.00776 -0.01624 D41 3.11417 0.00000 0.00000 0.01040 0.01040 3.12457 D42 -2.16314 0.00019 0.00000 0.01490 0.01490 -2.14824 D43 0.97503 0.00019 0.00000 0.01754 0.01754 0.99257 D44 2.09837 0.00019 0.00000 0.01443 0.01443 2.11280 D45 -1.04664 0.00019 0.00000 0.01707 0.01707 -1.02957 D46 -0.00107 0.00011 0.00000 0.00358 0.00358 0.00251 D47 -3.14021 0.00002 0.00000 -0.00002 -0.00002 -3.14023 D48 3.14090 0.00009 0.00000 0.00403 0.00402 -3.13826 D49 0.00176 -0.00001 0.00000 0.00043 0.00042 0.00218 D50 0.00377 -0.00007 0.00000 -0.00219 -0.00219 0.00158 D51 -3.13822 -0.00008 0.00000 -0.00363 -0.00363 3.14133 D52 -3.14028 0.00002 0.00000 0.00141 0.00141 -3.13887 D53 0.00092 0.00002 0.00000 -0.00003 -0.00003 0.00089 D54 -0.00190 -0.00006 0.00000 -0.00540 -0.00541 -0.00731 D55 -3.12985 -0.00005 0.00000 -0.00334 -0.00334 -3.13319 D56 3.14009 -0.00006 0.00000 -0.00398 -0.00397 3.13611 D57 0.01214 -0.00005 0.00000 -0.00191 -0.00191 0.01023 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.047654 0.001800 NO RMS Displacement 0.014488 0.001200 NO Predicted change in Energy=-5.524303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042078 -0.434867 0.073271 2 6 0 -0.002515 0.003797 1.394912 3 7 0 1.239648 0.018655 2.107471 4 6 0 2.458844 0.445902 1.551164 5 8 0 2.602938 0.869588 0.432956 6 6 0 3.544811 0.284371 2.601556 7 6 0 2.841305 -0.290420 3.830713 8 6 0 1.383839 -0.441810 3.429209 9 8 0 0.494478 -0.879528 4.113195 10 1 0 3.216748 -1.268238 4.135030 11 1 0 2.892070 0.358629 4.706207 12 1 0 4.320417 -0.367730 2.197340 13 1 0 4.003750 1.258864 2.773621 14 6 0 -1.250433 -0.436155 -0.612721 15 6 0 -2.415459 -0.004327 0.011749 16 6 0 -2.367828 0.434083 1.330688 17 6 0 -1.164518 0.444376 2.024906 18 1 0 -1.129483 0.777760 3.051991 19 1 0 -3.270160 0.772501 1.825252 20 1 0 -3.355336 -0.008407 -0.526889 21 1 0 -1.277522 -0.776415 -1.640742 22 1 0 0.863686 -0.760626 -0.416960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393100 0.000000 3 N 2.446727 1.432106 0.000000 4 C 3.035545 2.505626 1.406576 0.000000 5 O 2.971041 2.909182 2.320915 1.204434 0.000000 6 C 4.446943 3.757423 2.372446 1.519454 2.435658 7 C 4.738473 3.755928 2.372845 2.425859 3.598220 8 C 3.646315 2.501781 1.407058 2.338957 3.490487 9 O 4.099585 2.901090 2.320548 3.489914 4.587937 10 H 5.273741 4.414745 3.110630 3.192030 4.318844 11 H 5.541025 4.412391 3.098308 3.185843 4.313392 12 H 4.852581 4.412444 3.106205 2.131899 2.755675 13 H 5.150664 4.418844 3.101956 2.131207 2.755453 14 C 1.389500 2.404464 3.715750 4.383966 4.200818 15 C 2.412901 2.781278 4.213358 5.131407 5.111306 16 C 2.783036 2.404990 3.713469 4.831719 5.069921 17 C 2.416985 1.393288 2.442963 3.654201 4.112035 18 H 3.394950 2.148252 2.661041 3.903678 4.560564 19 H 3.866225 3.384318 4.581081 5.744849 6.036655 20 H 3.394075 3.864568 5.296647 6.191074 6.098624 21 H 2.140285 3.383722 4.584472 5.063868 4.697608 22 H 1.080209 2.148843 2.668591 2.806021 2.530801 6 7 8 9 10 6 C 0.000000 7 C 1.528441 0.000000 8 C 2.425313 1.519318 0.000000 9 O 3.597811 2.436070 1.204324 0.000000 10 H 2.206753 1.090731 2.130897 2.749968 0.000000 11 H 2.204800 1.091024 2.132178 2.762814 1.754524 12 H 1.090959 2.204916 3.185353 4.309320 2.404920 13 H 1.090811 2.206582 3.191554 4.322287 2.976415 14 C 5.817654 6.042157 4.824585 5.057230 6.571850 15 C 6.505018 6.503837 5.128849 5.104466 7.093707 16 C 6.049530 5.823237 4.387025 4.202465 6.476860 17 C 4.747199 4.455051 3.041631 2.977573 5.155692 18 H 4.721795 4.185041 2.818942 2.551472 4.924308 19 H 6.876391 6.519331 5.070201 4.704932 7.181899 20 H 7.581881 7.580672 6.188565 6.091823 8.155548 21 H 6.509782 6.865693 5.735784 6.021496 7.334842 22 H 4.170358 4.709012 3.894255 4.546730 5.149290 11 12 13 14 15 11 H 0.000000 12 H 2.976942 0.000000 13 H 2.404401 1.754476 0.000000 14 C 6.788447 6.239831 6.476638 0.000000 15 C 7.095036 7.090903 7.101396 1.390584 0.000000 16 C 6.250308 6.791657 6.584780 2.404730 1.390710 17 C 4.863397 5.547410 5.285353 2.782048 2.412258 18 H 4.368637 5.634180 5.163238 3.862425 3.392413 19 H 6.815004 7.684754 7.351580 3.388784 2.150063 20 H 8.157825 8.152774 8.164282 2.149640 1.083290 21 H 7.678385 6.799619 7.177799 1.083208 2.149825 22 H 5.622626 4.351773 4.911023 2.147813 3.392428 16 17 18 19 20 16 C 0.000000 17 C 1.389244 0.000000 18 H 2.148137 1.080406 0.000000 19 H 1.083201 2.140388 2.467269 0.000000 20 H 2.149783 3.393576 4.287291 2.479847 0.000000 21 H 3.388728 3.865239 4.945616 4.287525 2.479479 22 H 3.863196 3.395342 4.286371 4.946380 4.286965 21 22 21 H 0.000000 22 H 2.466306 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6177997 0.6118460 0.4745220 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0781697743 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004650 -0.000127 0.003345 Rot= 1.000000 -0.000530 -0.000162 -0.000543 Ang= -0.09 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893472475 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159584 -0.000884467 0.000292492 2 6 0.000132711 0.001839502 -0.000228251 3 7 0.000226222 -0.001938375 -0.000339334 4 6 -0.000275390 0.000932909 0.000331131 5 8 -0.000021082 -0.000013010 -0.000028440 6 6 0.000024213 -0.000008606 0.000050993 7 6 0.000024272 0.000016840 -0.000026420 8 6 0.000018472 0.000007489 -0.000040748 9 8 0.000021704 -0.000000875 0.000024766 10 1 0.000003304 -0.000001703 -0.000002551 11 1 0.000002393 -0.000002665 0.000010424 12 1 0.000001852 -0.000003320 0.000003429 13 1 -0.000001506 0.000000410 -0.000007155 14 6 -0.000007790 0.000007911 0.000017472 15 6 -0.000011554 -0.000002948 -0.000008636 16 6 0.000011831 -0.000004017 -0.000029372 17 6 -0.000025538 0.000034133 -0.000008419 18 1 -0.000010870 0.000006302 -0.000025632 19 1 0.000001536 0.000001618 0.000007656 20 1 0.000003206 -0.000004197 0.000002612 21 1 0.000008388 0.000004348 -0.000004159 22 1 0.000033209 0.000012723 0.000008142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938375 RMS 0.000376220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887533 RMS 0.000131584 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 8 out of 61 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= -5.70D-05 DEPred=-5.52D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 1.1548D+00 2.3680D-01 Trust test= 1.03D+00 RLast= 7.89D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00591 0.00968 0.01896 0.02074 Eigenvalues --- 0.02187 0.02191 0.02212 0.02221 0.02252 Eigenvalues --- 0.02278 0.02489 0.02522 0.03533 0.03834 Eigenvalues --- 0.04834 0.05271 0.05671 0.08534 0.08677 Eigenvalues --- 0.09073 0.10804 0.14934 0.15731 0.15842 Eigenvalues --- 0.15991 0.16009 0.19999 0.21911 0.22274 Eigenvalues --- 0.22557 0.23710 0.24831 0.25298 0.27519 Eigenvalues --- 0.28085 0.28869 0.29277 0.31213 0.34653 Eigenvalues --- 0.34698 0.34702 0.34713 0.35239 0.35605 Eigenvalues --- 0.35613 0.35657 0.35896 0.37715 0.40992 Eigenvalues --- 0.42661 0.44669 0.46740 0.46951 0.47459 Eigenvalues --- 0.49147 0.50619 0.99429 1.020891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19192423D-07 EMin= 5.64853365D-04 Quartic linear search produced a step of 0.04023. Iteration 1 RMS(Cart)= 0.00129600 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 -0.00001 -0.00008 0.00012 0.00004 2.63262 R2 2.62577 -0.00001 -0.00001 -0.00003 -0.00004 2.62573 R3 2.04130 0.00002 0.00005 -0.00002 0.00003 2.04133 R4 2.70629 -0.00000 -0.00008 0.00004 -0.00003 2.70626 R5 2.63293 0.00002 -0.00009 0.00008 -0.00001 2.63293 R6 2.65804 -0.00007 -0.00007 0.00002 -0.00005 2.65799 R7 2.65895 0.00000 -0.00010 -0.00003 -0.00013 2.65882 R8 2.27605 0.00002 -0.00002 0.00003 0.00001 2.27606 R9 2.87135 0.00003 0.00002 0.00010 0.00012 2.87147 R10 2.88834 -0.00004 0.00006 -0.00017 -0.00011 2.88822 R11 2.06161 0.00000 -0.00001 -0.00001 -0.00002 2.06159 R12 2.06133 -0.00000 -0.00000 0.00002 0.00002 2.06136 R13 2.87110 0.00003 0.00004 0.00006 0.00010 2.87119 R14 2.06118 0.00000 0.00001 0.00004 0.00004 2.06122 R15 2.06174 0.00001 -0.00001 -0.00001 -0.00002 2.06172 R16 2.27584 -0.00000 -0.00001 0.00002 0.00002 2.27586 R17 2.62782 -0.00001 0.00002 -0.00002 -0.00000 2.62782 R18 2.04697 0.00000 -0.00001 0.00001 0.00001 2.04697 R19 2.62806 -0.00000 0.00001 -0.00003 -0.00002 2.62804 R20 2.04712 -0.00000 0.00000 -0.00001 -0.00001 2.04711 R21 2.62529 0.00001 0.00001 0.00003 0.00004 2.62533 R22 2.04695 0.00000 -0.00000 0.00002 0.00001 2.04696 R23 2.04167 -0.00002 0.00005 -0.00007 -0.00003 2.04164 A1 2.08675 0.00002 -0.00002 0.00008 0.00007 2.08681 A2 2.09636 -0.00004 -0.00006 -0.00014 -0.00021 2.09615 A3 2.10002 0.00002 0.00008 0.00006 0.00014 2.10015 A4 2.09432 -0.00016 -0.00012 -0.00036 -0.00048 2.09384 A5 2.10001 -0.00001 0.00010 -0.00014 -0.00004 2.09997 A6 2.08878 0.00017 0.00002 0.00050 0.00051 2.08929 A7 2.16299 -0.00017 -0.00015 -0.00036 -0.00051 2.16248 A8 2.15661 0.00019 0.00001 0.00057 0.00059 2.15720 A9 1.96286 -0.00001 0.00013 -0.00016 -0.00004 1.96283 A10 2.18675 -0.00004 -0.00011 0.00004 -0.00007 2.18668 A11 1.88998 0.00003 -0.00006 0.00013 0.00006 1.89005 A12 2.20644 0.00002 0.00017 -0.00017 0.00001 2.20645 A13 1.84102 -0.00002 -0.00000 -0.00007 -0.00007 1.84095 A14 1.89181 0.00001 0.00005 0.00012 0.00018 1.89198 A15 1.89101 0.00000 -0.00000 -0.00019 -0.00019 1.89082 A16 1.98276 0.00004 -0.00018 0.00033 0.00015 1.98291 A17 1.98533 -0.00003 0.00014 -0.00021 -0.00007 1.98526 A18 1.86850 -0.00000 -0.00000 0.00001 0.00001 1.86850 A19 1.84055 0.00000 -0.00000 0.00003 0.00003 1.84057 A20 1.98567 0.00004 -0.00025 -0.00005 -0.00030 1.98536 A21 1.98252 -0.00004 0.00022 0.00011 0.00033 1.98284 A22 1.89083 -0.00000 0.00002 -0.00022 -0.00020 1.89063 A23 1.89228 0.00000 0.00002 0.00016 0.00018 1.89246 A24 1.86859 -0.00000 -0.00000 -0.00003 -0.00003 1.86856 A25 1.89013 -0.00000 -0.00006 0.00010 0.00004 1.89018 A26 2.18556 0.00004 -0.00008 0.00012 0.00005 2.18561 A27 2.20749 -0.00004 0.00013 -0.00022 -0.00009 2.20740 A28 2.10201 0.00000 -0.00007 0.00006 -0.00001 2.10200 A29 2.08356 -0.00001 0.00007 -0.00012 -0.00005 2.08350 A30 2.09762 0.00001 -0.00000 0.00006 0.00006 2.09768 A31 2.08874 -0.00001 0.00007 -0.00013 -0.00006 2.08868 A32 2.09720 0.00001 -0.00003 0.00007 0.00004 2.09723 A33 2.09725 0.00001 -0.00004 0.00006 0.00002 2.09727 A34 2.10125 0.00002 -0.00005 0.00014 0.00009 2.10134 A35 2.09783 -0.00000 -0.00001 0.00004 0.00003 2.09786 A36 2.08411 -0.00002 0.00006 -0.00018 -0.00012 2.08398 A37 2.08758 -0.00002 -0.00004 -0.00002 -0.00006 2.08752 A38 2.09483 0.00002 -0.00004 0.00013 0.00009 2.09492 A39 2.10067 -0.00001 0.00008 -0.00011 -0.00003 2.10063 D1 -3.13329 -0.00016 0.00058 0.00002 0.00061 -3.13268 D2 -0.00497 0.00014 -0.00041 0.00002 -0.00040 -0.00536 D3 -0.00406 -0.00019 0.00060 -0.00018 0.00041 -0.00364 D4 3.12426 0.00012 -0.00040 -0.00019 -0.00059 3.12368 D5 -0.00082 -0.00006 0.00011 0.00000 0.00011 -0.00071 D6 3.13996 -0.00004 0.00009 -0.00016 -0.00007 3.13989 D7 -3.13003 -0.00003 0.00009 0.00021 0.00030 -3.12972 D8 0.01076 -0.00002 0.00008 0.00005 0.00012 0.01088 D9 0.73304 0.00089 0.00000 0.00000 -0.00000 0.73304 D10 -2.36476 0.00052 0.00030 -0.00142 -0.00113 -2.36588 D11 -2.39537 0.00058 0.00099 0.00001 0.00100 -2.39437 D12 0.79002 0.00021 0.00129 -0.00141 -0.00012 0.78990 D13 0.00901 -0.00014 0.00047 -0.00004 0.00043 0.00944 D14 3.13495 -0.00012 0.00039 0.00011 0.00050 3.13545 D15 3.13737 0.00016 -0.00052 -0.00005 -0.00058 3.13680 D16 -0.01987 0.00019 -0.00061 0.00010 -0.00051 -0.02038 D17 0.02593 -0.00022 0.00007 -0.00118 -0.00111 0.02483 D18 -3.11956 -0.00020 0.00011 -0.00123 -0.00112 -3.12069 D19 3.12804 0.00011 -0.00020 0.00013 -0.00008 3.12796 D20 -0.01746 0.00014 -0.00017 0.00007 -0.00009 -0.01755 D21 3.12371 0.00019 -0.00037 0.00009 -0.00028 3.12343 D22 -0.01712 0.00021 -0.00047 0.00030 -0.00017 -0.01730 D23 0.02143 -0.00014 -0.00010 -0.00118 -0.00128 0.02016 D24 -3.11939 -0.00012 -0.00020 -0.00097 -0.00117 -3.12057 D25 0.00618 -0.00008 0.00035 0.00104 0.00139 0.00758 D26 2.13553 -0.00004 0.00017 0.00146 0.00163 2.13716 D27 -2.12578 -0.00004 0.00019 0.00144 0.00163 -2.12415 D28 -3.13937 -0.00005 0.00039 0.00099 0.00138 -3.13799 D29 -1.01003 -0.00001 0.00020 0.00141 0.00161 -1.00841 D30 1.01185 -0.00001 0.00023 0.00138 0.00161 1.01346 D31 0.00599 0.00000 -0.00039 -0.00167 -0.00206 0.00392 D32 2.07566 0.00002 -0.00051 -0.00195 -0.00246 2.07319 D33 -2.06371 0.00002 -0.00054 -0.00194 -0.00248 -2.06619 D34 -2.06357 -0.00002 -0.00036 -0.00196 -0.00232 -2.06589 D35 0.00610 0.00000 -0.00047 -0.00224 -0.00271 0.00339 D36 2.14992 -0.00000 -0.00050 -0.00223 -0.00274 2.14718 D37 2.07600 -0.00002 -0.00032 -0.00207 -0.00239 2.07361 D38 -2.13751 -0.00000 -0.00044 -0.00235 -0.00279 -2.14030 D39 0.00630 -0.00001 -0.00047 -0.00234 -0.00281 0.00349 D40 -0.01624 0.00008 0.00031 0.00176 0.00208 -0.01417 D41 3.12457 0.00006 0.00042 0.00155 0.00197 3.12654 D42 -2.14824 0.00004 0.00060 0.00193 0.00253 -2.14571 D43 0.99257 0.00001 0.00071 0.00172 0.00242 0.99499 D44 2.11280 0.00004 0.00058 0.00199 0.00257 2.11538 D45 -1.02957 0.00002 0.00069 0.00178 0.00247 -1.02710 D46 0.00251 -0.00002 0.00014 0.00000 0.00015 0.00266 D47 -3.14023 0.00001 -0.00000 0.00007 0.00007 -3.14016 D48 -3.13826 -0.00004 0.00016 0.00017 0.00033 -3.13793 D49 0.00218 -0.00001 0.00002 0.00023 0.00024 0.00243 D50 0.00158 0.00003 -0.00009 -0.00003 -0.00011 0.00147 D51 3.14133 0.00004 -0.00015 -0.00002 -0.00017 3.14117 D52 -3.13887 -0.00001 0.00006 -0.00009 -0.00003 -3.13890 D53 0.00089 0.00001 -0.00000 -0.00008 -0.00008 0.00080 D54 -0.00731 0.00006 -0.00022 0.00004 -0.00017 -0.00748 D55 -3.13319 0.00003 -0.00013 -0.00011 -0.00024 -3.13344 D56 3.13611 0.00004 -0.00016 0.00004 -0.00012 3.13599 D57 0.01023 0.00001 -0.00008 -0.00011 -0.00019 0.01004 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004300 0.001800 NO RMS Displacement 0.001296 0.001200 NO Predicted change in Energy=-2.883489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042080 -0.435500 0.073987 2 6 0 -0.002993 0.002953 1.395735 3 7 0 1.239256 0.017625 2.108112 4 6 0 2.458019 0.445132 1.551125 5 8 0 2.601461 0.867994 0.432513 6 6 0 3.544484 0.285137 2.601324 7 6 0 2.842052 -0.290946 3.830417 8 6 0 1.384153 -0.441750 3.430077 9 8 0 0.495084 -0.878416 4.115131 10 1 0 3.217624 -1.269334 4.132813 11 1 0 2.893844 0.356677 4.706893 12 1 0 4.321248 -0.365455 2.196931 13 1 0 4.001631 1.260466 2.773495 14 6 0 -1.250031 -0.436198 -0.612676 15 6 0 -2.415203 -0.003859 0.011168 16 6 0 -2.367992 0.434613 1.330089 17 6 0 -1.165061 0.444370 2.025014 18 1 0 -1.130453 0.778039 3.052005 19 1 0 -3.270368 0.773592 1.824200 20 1 0 -3.354805 -0.007519 -0.527938 21 1 0 -1.276613 -0.776252 -1.640783 22 1 0 0.863946 -0.761369 -0.415716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393121 0.000000 3 N 2.446387 1.432089 0.000000 4 C 3.034460 2.505243 1.406549 0.000000 5 O 2.969166 2.908482 2.320854 1.204442 0.000000 6 C 4.446369 3.757348 2.372530 1.519515 2.435725 7 C 4.738131 3.756107 2.372869 2.425792 3.598163 8 C 3.646577 2.502096 1.406987 2.338848 3.490366 9 O 4.100679 2.901725 2.320518 3.489845 4.587858 10 H 5.272098 4.413919 3.109601 3.190848 4.317412 11 H 5.541753 4.413678 3.099400 3.186949 4.314772 12 H 4.852879 4.413241 3.106978 2.132074 2.755401 13 H 5.149296 4.417757 3.101307 2.131126 2.755850 14 C 1.389478 2.404510 3.715534 4.382740 4.198491 15 C 2.412876 2.781336 4.213396 5.130433 5.109263 16 C 2.782940 2.404966 3.713682 4.831081 5.068424 17 C 2.416974 1.393285 2.443308 3.653940 4.111229 18 H 3.394971 2.148292 2.661707 3.903920 4.560374 19 H 3.866134 3.384259 4.581354 5.744290 6.035237 20 H 3.394058 3.864618 5.296677 6.190017 6.096400 21 H 2.140237 3.383741 4.584108 5.062364 4.694843 22 H 1.080224 2.148750 2.667845 2.804492 2.528492 6 7 8 9 10 6 C 0.000000 7 C 1.528382 0.000000 8 C 2.425330 1.519370 0.000000 9 O 3.597819 2.436071 1.204333 0.000000 10 H 2.206507 1.090752 2.130810 2.750518 0.000000 11 H 2.204965 1.091013 2.132350 2.762188 1.754513 12 H 1.090947 2.204960 3.186377 4.310702 2.404709 13 H 1.090823 2.206488 3.190585 4.320957 2.976962 14 C 5.817000 6.042128 4.825226 5.058966 6.570671 15 C 6.504636 6.504445 5.129891 5.106577 7.093526 16 C 6.049442 5.824314 4.388228 4.204486 6.477484 17 C 4.747347 4.456133 3.042680 2.978999 5.156309 18 H 4.722404 4.186819 2.820295 2.552734 4.926018 19 H 6.876389 6.520723 5.071534 4.707029 7.183125 20 H 7.581433 7.581334 6.189682 6.094112 8.155464 21 H 6.508840 6.865344 5.736304 6.023279 7.333192 22 H 4.169291 4.707850 3.893956 4.547344 5.146547 11 12 13 14 15 11 H 0.000000 12 H 2.976385 0.000000 13 H 2.404590 1.754481 0.000000 14 C 6.789563 6.240035 6.474934 0.000000 15 C 7.096886 7.091408 7.099628 1.390584 0.000000 16 C 6.252663 6.792455 6.583126 2.404680 1.390698 17 C 4.865683 5.548419 5.284027 2.782091 2.412331 18 H 4.371632 5.635581 5.162227 3.862455 3.392438 19 H 6.817716 7.685635 7.349842 3.388764 2.150075 20 H 8.159762 8.153209 8.162377 2.149657 1.083283 21 H 7.679143 6.799474 7.175927 1.083211 2.149865 22 H 5.622423 4.351506 4.909578 2.147889 3.392472 16 17 18 19 20 16 C 0.000000 17 C 1.389265 0.000000 18 H 2.148124 1.080391 0.000000 19 H 1.083206 2.140335 2.467137 0.000000 20 H 2.149778 3.393633 4.287288 2.479882 0.000000 21 H 3.388714 3.865285 4.945649 4.287561 2.479568 22 H 3.863112 3.395267 4.286315 4.946300 4.287044 21 22 21 H 0.000000 22 H 2.466374 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6178623 0.6118451 0.4745116 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0806311314 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000371 -0.001071 0.000426 Rot= 1.000000 0.000142 -0.000020 0.000071 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893472780 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162502 -0.000904040 0.000302941 2 6 0.000134318 0.001854575 -0.000284986 3 7 0.000231321 -0.001879035 -0.000333033 4 6 -0.000214866 0.000922103 0.000316904 5 8 0.000007119 0.000004114 -0.000006175 6 6 0.000005722 -0.000002848 0.000009832 7 6 0.000004015 0.000005516 -0.000009249 8 6 -0.000002044 -0.000003042 0.000003575 9 8 0.000007555 -0.000001440 0.000004585 10 1 -0.000001814 -0.000000859 0.000002612 11 1 0.000000028 -0.000000091 0.000000825 12 1 -0.000001225 0.000000447 -0.000001554 13 1 -0.000001133 0.000000667 -0.000000797 14 6 -0.000001934 0.000002813 0.000003310 15 6 -0.000000912 -0.000001986 -0.000001907 16 6 0.000003816 -0.000000735 -0.000002777 17 6 -0.000004815 0.000003045 0.000001153 18 1 -0.000002679 -0.000000249 -0.000005827 19 1 -0.000000170 0.000000117 0.000000426 20 1 0.000000402 -0.000000913 -0.000000129 21 1 0.000000491 0.000000118 -0.000000948 22 1 -0.000000693 0.000001724 0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879035 RMS 0.000372682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905967 RMS 0.000129578 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 8 out of 61 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= -3.06D-07 DEPred=-2.88D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.08D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00057 0.00592 0.00968 0.01903 0.02078 Eigenvalues --- 0.02187 0.02191 0.02212 0.02221 0.02252 Eigenvalues --- 0.02283 0.02489 0.02503 0.03533 0.03831 Eigenvalues --- 0.04833 0.05268 0.05669 0.08531 0.08676 Eigenvalues --- 0.09072 0.10817 0.14932 0.15713 0.15825 Eigenvalues --- 0.15990 0.16007 0.20013 0.21890 0.22237 Eigenvalues --- 0.22559 0.23643 0.24809 0.25285 0.27200 Eigenvalues --- 0.28148 0.28820 0.29275 0.31046 0.34662 Eigenvalues --- 0.34693 0.34700 0.34714 0.35210 0.35605 Eigenvalues --- 0.35613 0.35658 0.35902 0.37731 0.40585 Eigenvalues --- 0.42642 0.44117 0.46760 0.46864 0.47473 Eigenvalues --- 0.48389 0.50200 0.99414 1.020831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.42589092D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88616 0.11384 Iteration 1 RMS(Cart)= 0.00014955 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.00000 -0.00000 0.00001 0.00000 2.63262 R2 2.62573 -0.00000 0.00000 -0.00001 -0.00000 2.62573 R3 2.04133 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R4 2.70626 0.00001 0.00000 0.00003 0.00003 2.70629 R5 2.63293 0.00000 0.00000 -0.00000 -0.00000 2.63293 R6 2.65799 -0.00002 0.00001 -0.00005 -0.00004 2.65795 R7 2.65882 0.00001 0.00002 0.00000 0.00002 2.65884 R8 2.27606 0.00001 -0.00000 0.00001 0.00001 2.27608 R9 2.87147 0.00000 -0.00001 0.00003 0.00002 2.87149 R10 2.88822 -0.00001 0.00001 -0.00004 -0.00003 2.88820 R11 2.06159 -0.00000 0.00000 -0.00000 0.00000 2.06159 R12 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06135 R13 2.87119 0.00000 -0.00001 0.00001 0.00000 2.87120 R14 2.06122 0.00000 -0.00000 0.00000 -0.00000 2.06122 R15 2.06172 0.00000 0.00000 0.00000 0.00001 2.06172 R16 2.27586 -0.00000 -0.00000 -0.00000 -0.00000 2.27586 R17 2.62782 -0.00000 0.00000 -0.00001 -0.00001 2.62782 R18 2.04697 0.00000 -0.00000 0.00000 0.00000 2.04697 R19 2.62804 -0.00000 0.00000 -0.00001 -0.00000 2.62803 R20 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R21 2.62533 -0.00000 -0.00000 0.00001 0.00000 2.62533 R22 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R23 2.04164 -0.00001 0.00000 -0.00001 -0.00001 2.04163 A1 2.08681 0.00000 -0.00001 0.00002 0.00001 2.08682 A2 2.09615 -0.00000 0.00002 -0.00004 -0.00002 2.09614 A3 2.10015 0.00000 -0.00002 0.00002 0.00001 2.10016 A4 2.09384 -0.00001 0.00006 -0.00010 -0.00004 2.09379 A5 2.09997 -0.00000 0.00000 -0.00001 -0.00001 2.09996 A6 2.08929 0.00002 -0.00006 0.00011 0.00005 2.08934 A7 2.16248 -0.00001 0.00006 -0.00010 -0.00004 2.16243 A8 2.15720 0.00002 -0.00007 0.00012 0.00005 2.15725 A9 1.96283 0.00001 0.00000 -0.00001 -0.00000 1.96282 A10 2.18668 0.00001 0.00001 0.00002 0.00002 2.18670 A11 1.89005 0.00000 -0.00001 0.00002 0.00001 1.89006 A12 2.20645 -0.00001 -0.00000 -0.00004 -0.00004 2.20641 A13 1.84095 -0.00000 0.00001 -0.00002 -0.00001 1.84094 A14 1.89198 -0.00000 -0.00002 -0.00001 -0.00003 1.89195 A15 1.89082 0.00000 0.00002 -0.00002 0.00000 1.89082 A16 1.98291 0.00004 -0.00002 0.00001 -0.00000 1.98291 A17 1.98526 -0.00004 0.00001 0.00002 0.00003 1.98529 A18 1.86850 0.00000 -0.00000 0.00001 0.00001 1.86852 A19 1.84057 0.00000 -0.00000 0.00001 0.00001 1.84058 A20 1.98536 0.00004 0.00003 0.00002 0.00005 1.98542 A21 1.98284 -0.00004 -0.00004 0.00001 -0.00003 1.98282 A22 1.89063 -0.00000 0.00002 -0.00002 0.00000 1.89063 A23 1.89246 0.00000 -0.00002 -0.00000 -0.00003 1.89244 A24 1.86856 -0.00000 0.00000 -0.00001 -0.00001 1.86855 A25 1.89018 -0.00001 -0.00000 -0.00000 -0.00001 1.89017 A26 2.18561 0.00001 -0.00001 0.00003 0.00002 2.18563 A27 2.20740 -0.00001 0.00001 -0.00002 -0.00001 2.20738 A28 2.10200 0.00000 0.00000 0.00000 0.00000 2.10201 A29 2.08350 -0.00000 0.00001 -0.00001 -0.00001 2.08350 A30 2.09768 -0.00000 -0.00001 0.00001 0.00000 2.09768 A31 2.08868 -0.00000 0.00001 -0.00002 -0.00001 2.08867 A32 2.09723 0.00000 -0.00000 0.00001 0.00000 2.09724 A33 2.09727 0.00000 -0.00000 0.00001 0.00001 2.09727 A34 2.10134 0.00000 -0.00001 0.00002 0.00001 2.10135 A35 2.09786 -0.00000 -0.00000 0.00000 0.00000 2.09786 A36 2.08398 -0.00000 0.00001 -0.00003 -0.00001 2.08397 A37 2.08752 -0.00000 0.00001 -0.00001 -0.00000 2.08752 A38 2.09492 0.00000 -0.00001 0.00003 0.00002 2.09494 A39 2.10063 -0.00000 0.00000 -0.00002 -0.00001 2.10062 D1 -3.13268 -0.00018 -0.00007 0.00008 0.00001 -3.13267 D2 -0.00536 0.00016 0.00005 -0.00006 -0.00001 -0.00538 D3 -0.00364 -0.00020 -0.00005 0.00002 -0.00003 -0.00367 D4 3.12368 0.00014 0.00007 -0.00012 -0.00005 3.12363 D5 -0.00071 -0.00006 -0.00001 -0.00000 -0.00002 -0.00073 D6 3.13989 -0.00004 0.00001 -0.00002 -0.00001 3.13988 D7 -3.12972 -0.00004 -0.00003 0.00005 0.00002 -3.12970 D8 0.01088 -0.00002 -0.00001 0.00004 0.00003 0.01091 D9 0.73304 0.00091 0.00000 0.00000 -0.00000 0.73304 D10 -2.36588 0.00053 0.00013 -0.00018 -0.00005 -2.36594 D11 -2.39437 0.00057 -0.00011 0.00014 0.00002 -2.39435 D12 0.78990 0.00020 0.00001 -0.00005 -0.00003 0.78986 D13 0.00944 -0.00016 -0.00005 0.00007 0.00002 0.00946 D14 3.13545 -0.00014 -0.00006 0.00008 0.00002 3.13547 D15 3.13680 0.00018 0.00007 -0.00007 -0.00000 3.13679 D16 -0.02038 0.00020 0.00006 -0.00006 -0.00000 -0.02038 D17 0.02483 -0.00021 0.00013 -0.00009 0.00004 0.02487 D18 -3.12069 -0.00019 0.00013 -0.00007 0.00006 -3.12063 D19 3.12796 0.00012 0.00001 0.00008 0.00009 3.12805 D20 -0.01755 0.00014 0.00001 0.00010 0.00011 -0.01745 D21 3.12343 0.00019 0.00003 0.00009 0.00012 3.12355 D22 -0.01730 0.00021 0.00002 0.00009 0.00011 -0.01719 D23 0.02016 -0.00014 0.00015 -0.00007 0.00008 0.02023 D24 -3.12057 -0.00012 0.00013 -0.00007 0.00006 -3.12050 D25 0.00758 -0.00008 -0.00016 -0.00008 -0.00024 0.00734 D26 2.13716 -0.00003 -0.00019 -0.00008 -0.00027 2.13689 D27 -2.12415 -0.00003 -0.00019 -0.00009 -0.00027 -2.12442 D28 -3.13799 -0.00006 -0.00016 -0.00007 -0.00022 -3.13822 D29 -1.00841 -0.00001 -0.00018 -0.00007 -0.00025 -1.00867 D30 1.01346 -0.00001 -0.00018 -0.00007 -0.00025 1.01321 D31 0.00392 0.00000 0.00023 0.00004 0.00028 0.00420 D32 2.07319 0.00002 0.00028 0.00003 0.00031 2.07351 D33 -2.06619 0.00002 0.00028 0.00004 0.00032 -2.06588 D34 -2.06589 -0.00002 0.00026 0.00006 0.00033 -2.06556 D35 0.00339 0.00000 0.00031 0.00005 0.00036 0.00375 D36 2.14718 0.00000 0.00031 0.00006 0.00037 2.14755 D37 2.07361 -0.00002 0.00027 0.00002 0.00029 2.07390 D38 -2.14030 -0.00000 0.00032 0.00001 0.00032 -2.13998 D39 0.00349 -0.00000 0.00032 0.00001 0.00033 0.00382 D40 -0.01417 0.00008 -0.00024 0.00001 -0.00022 -0.01439 D41 3.12654 0.00006 -0.00022 0.00002 -0.00021 3.12633 D42 -2.14571 0.00003 -0.00029 -0.00000 -0.00029 -2.14601 D43 0.99499 0.00001 -0.00028 -0.00000 -0.00028 0.99472 D44 2.11538 0.00003 -0.00029 0.00003 -0.00027 2.11511 D45 -1.02710 0.00001 -0.00028 0.00003 -0.00025 -1.02735 D46 0.00266 -0.00003 -0.00002 0.00005 0.00004 0.00270 D47 -3.14016 0.00001 -0.00001 0.00003 0.00002 -3.14014 D48 -3.13793 -0.00005 -0.00004 0.00006 0.00003 -3.13791 D49 0.00243 -0.00001 -0.00003 0.00004 0.00002 0.00245 D50 0.00147 0.00003 0.00001 -0.00004 -0.00003 0.00144 D51 3.14117 0.00005 0.00002 -0.00004 -0.00003 3.14114 D52 -3.13890 -0.00001 0.00000 -0.00002 -0.00001 -3.13891 D53 0.00080 0.00001 0.00001 -0.00002 -0.00001 0.00079 D54 -0.00748 0.00006 0.00002 -0.00002 -0.00000 -0.00748 D55 -3.13344 0.00004 0.00003 -0.00003 -0.00000 -3.13344 D56 3.13599 0.00004 0.00001 -0.00002 -0.00000 3.13599 D57 0.01004 0.00002 0.00002 -0.00002 -0.00000 0.01003 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.683149D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4321 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3933 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4065 -DE/DX = 0.0 ! ! R7 R(3,8) 1.407 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2044 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5195 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5284 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5194 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.091 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3906 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3907 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5655 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1006 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.33 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.968 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.3195 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7074 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.9009 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5983 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.4618 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.2875 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.2918 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.4203 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4785 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4026 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3361 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6124 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.7468 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0574 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.457 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.7529 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6086 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3253 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.43 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0606 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.2992 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.2262 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.4745 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.436 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.376 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.188 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.6728 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.1627 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.1645 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3979 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1986 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.4034 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.6063 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.0303 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.3574 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.4895 -DE/DX = -0.0002 ! ! D2 D(14,1,2,17) -0.3073 -DE/DX = 0.0002 ! ! D3 D(22,1,2,3) -0.2088 -DE/DX = -0.0002 ! ! D4 D(22,1,2,17) 178.9734 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) -0.0409 -DE/DX = -0.0001 ! ! D6 D(2,1,14,21) 179.9024 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.32 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.6234 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 42.0001 -DE/DX = 0.0009 ! ! D10 D(1,2,3,8) -135.555 -DE/DX = 0.0005 ! ! D11 D(17,2,3,4) -137.1871 -DE/DX = 0.0006 ! ! D12 D(17,2,3,8) 45.2577 -DE/DX = 0.0002 ! ! D13 D(1,2,17,16) 0.5408 -DE/DX = -0.0002 ! ! D14 D(1,2,17,18) 179.6479 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.7251 -DE/DX = 0.0002 ! ! D16 D(3,2,17,18) -1.1678 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) 1.4225 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.8022 -DE/DX = -0.0002 ! ! D19 D(8,3,4,5) 179.219 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -1.0057 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 178.9592 -DE/DX = 0.0002 ! ! D22 D(2,3,8,9) -0.9909 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.1549 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.7953 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.4341 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.45 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.705 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.7938 -DE/DX = -0.0001 ! ! D29 D(5,4,6,12) -57.7779 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.0671 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.2247 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.7853 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.3842 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.3667 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.194 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.0245 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.8091 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.6303 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.2002 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.8118 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 179.1375 -DE/DX = 0.0001 ! ! D42 D(10,7,8,3) -122.9403 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.009 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.2021 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.8486 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1525 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.9179 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.7904 -DE/DX = -0.0001 ! ! D49 D(21,14,15,20) 0.1392 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.084 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.9756 -DE/DX = 0.0001 ! ! D52 D(20,15,16,17) -179.8456 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.046 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.4285 -DE/DX = 0.0001 ! ! D55 D(15,16,17,18) -179.5326 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.6791 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01612045 RMS(Int)= 0.00736637 Iteration 2 RMS(Cart)= 0.00018448 RMS(Int)= 0.00736578 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00736578 Iteration 1 RMS(Cart)= 0.00951444 RMS(Int)= 0.00433690 Iteration 2 RMS(Cart)= 0.00561057 RMS(Int)= 0.00483346 Iteration 3 RMS(Cart)= 0.00330632 RMS(Int)= 0.00550483 Iteration 4 RMS(Cart)= 0.00194769 RMS(Int)= 0.00598887 Iteration 5 RMS(Cart)= 0.00114709 RMS(Int)= 0.00629715 Iteration 6 RMS(Cart)= 0.00067549 RMS(Int)= 0.00648549 Iteration 7 RMS(Cart)= 0.00039775 RMS(Int)= 0.00659852 Iteration 8 RMS(Cart)= 0.00023420 RMS(Int)= 0.00666577 Iteration 9 RMS(Cart)= 0.00013789 RMS(Int)= 0.00670561 Iteration 10 RMS(Cart)= 0.00008119 RMS(Int)= 0.00672914 Iteration 11 RMS(Cart)= 0.00004780 RMS(Int)= 0.00674302 Iteration 12 RMS(Cart)= 0.00002814 RMS(Int)= 0.00675120 Iteration 13 RMS(Cart)= 0.00001657 RMS(Int)= 0.00675602 Iteration 14 RMS(Cart)= 0.00000976 RMS(Int)= 0.00675886 Iteration 15 RMS(Cart)= 0.00000574 RMS(Int)= 0.00676054 Iteration 16 RMS(Cart)= 0.00000338 RMS(Int)= 0.00676152 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00676210 Iteration 18 RMS(Cart)= 0.00000117 RMS(Int)= 0.00676244 Iteration 19 RMS(Cart)= 0.00000069 RMS(Int)= 0.00676264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051516 -0.469909 0.077320 2 6 0 0.004660 0.014382 1.382469 3 7 0 1.246759 0.006975 2.095284 4 6 0 2.459491 0.480707 1.563071 5 8 0 2.601888 0.943964 0.460358 6 6 0 3.541776 0.307382 2.615533 7 6 0 2.840650 -0.314092 3.823247 8 6 0 1.387754 -0.476013 3.409187 9 8 0 0.499916 -0.939432 4.078131 10 1 0 3.227630 -1.293926 4.106016 11 1 0 2.877478 0.314055 4.714575 12 1 0 4.333546 -0.314810 2.195699 13 1 0 3.978969 1.285123 2.822709 14 6 0 -1.263794 -0.472031 -0.601685 15 6 0 -2.418171 -0.003803 0.016344 16 6 0 -2.356484 0.468080 1.323101 17 6 0 -1.149037 0.479572 2.010117 18 1 0 -1.104227 0.835175 3.029347 19 1 0 -3.251419 0.829924 1.814578 20 1 0 -3.361442 -0.009768 -0.516302 21 1 0 -1.302651 -0.843560 -1.618504 22 1 0 0.845425 -0.827994 -0.406679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393236 0.000000 3 N 2.446449 1.432120 0.000000 4 C 3.068597 2.505249 1.406553 0.000000 5 O 3.030892 2.908609 2.321057 1.204517 0.000000 6 C 4.467488 3.757324 2.372342 1.519558 2.435859 7 C 4.735068 3.756079 2.372642 2.425980 3.598435 8 C 3.629446 2.502204 1.406947 2.339247 3.490853 9 O 4.065836 2.902005 2.320591 3.490309 4.588437 10 H 5.259486 4.417795 3.107932 3.194671 4.323254 11 H 5.540554 4.409741 3.100682 3.183467 4.309420 12 H 4.872408 4.416896 3.105139 2.131935 2.755823 13 H 5.182867 4.414092 3.102867 2.131334 2.755621 14 C 1.389485 2.404671 3.715637 4.410979 4.251643 15 C 2.412888 2.781499 4.213528 5.139913 5.128002 16 C 2.782925 2.405071 3.713790 4.821966 5.055318 17 C 2.416975 1.393327 2.443448 3.636114 4.084954 18 H 3.394982 2.148380 2.661864 3.869845 4.510746 19 H 3.866136 3.384358 4.581446 5.727103 6.009004 20 H 3.394072 3.864784 5.296807 6.200614 6.117579 21 H 2.140274 3.383927 4.584225 5.101942 4.770988 22 H 1.080270 2.148845 2.667969 2.863184 2.641354 6 7 8 9 10 6 C 0.000000 7 C 1.528522 0.000000 8 C 2.425573 1.519398 0.000000 9 O 3.598145 2.436196 1.204367 0.000000 10 H 2.210071 1.090774 2.130657 2.750794 0.000000 11 H 2.201662 1.091050 2.132492 2.762081 1.754581 12 H 1.091001 2.208541 3.190021 4.316297 2.414752 13 H 1.090888 2.203255 3.187468 4.316079 2.977058 14 C 5.835364 6.037501 4.808099 5.022929 6.558266 15 C 6.509500 6.499537 5.120491 5.088099 7.089775 16 C 6.040337 5.820027 4.388893 4.210737 6.483179 17 C 4.732854 4.453644 3.050549 3.001550 5.166556 18 H 4.694161 4.184871 2.841384 2.611983 4.945430 19 H 6.860181 6.515890 5.076434 4.725126 7.193018 20 H 7.587054 7.575634 6.179135 6.073152 8.150506 21 H 6.536069 6.860023 5.714109 5.975792 7.314123 22 H 4.206323 4.705028 3.870252 4.499480 5.124101 11 12 13 14 15 11 H 0.000000 12 H 2.976633 0.000000 13 H 2.394872 1.754609 0.000000 14 C 6.784592 6.259416 6.503894 0.000000 15 C 7.086488 7.101549 7.103550 1.390606 0.000000 16 C 6.238604 6.791969 6.561581 2.404700 1.390717 17 C 4.853279 5.542942 5.254110 2.782126 2.412360 18 H 4.354944 5.620214 5.107253 3.862466 3.392421 19 H 6.799962 7.680324 7.314510 3.388815 2.150127 20 H 8.148070 8.164609 8.167458 2.149675 1.083285 21 H 7.676030 6.826012 7.221577 1.083265 2.149955 22 H 5.626789 4.382091 4.971249 2.147915 3.392535 16 17 18 19 20 16 C 0.000000 17 C 1.389262 0.000000 18 H 2.148064 1.080412 0.000000 19 H 1.083231 2.140326 2.467008 0.000000 20 H 2.149809 3.393667 4.287257 2.479956 0.000000 21 H 3.388805 3.865380 4.945709 4.287691 2.479653 22 H 3.863181 3.395366 4.286437 4.946393 4.287101 21 22 21 H 0.000000 22 H 2.466372 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6176199 0.6079967 0.4768246 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.7100501892 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.62D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004093 0.031723 -0.005072 Rot= 0.999980 -0.005540 0.000222 -0.002887 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893554339 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019672 0.000771845 0.000548953 2 6 -0.000884195 -0.001830904 0.000577270 3 7 0.000541827 0.000536319 0.000141516 4 6 -0.000107649 0.000525877 -0.000406924 5 8 -0.000708693 -0.000330855 0.000115426 6 6 0.000030333 0.000119546 0.000071125 7 6 0.000019787 0.000135622 0.000034471 8 6 -0.000298570 -0.000515603 -0.000093716 9 8 -0.000050790 0.000248356 -0.000223185 10 1 0.000218926 0.000056761 -0.000223907 11 1 -0.000189577 -0.000221710 0.000150778 12 1 -0.000075370 -0.000176356 0.000263665 13 1 0.000069616 -0.000011086 -0.000307633 14 6 0.000187444 0.000066215 -0.000346782 15 6 0.000120059 -0.000151508 0.000217263 16 6 -0.000147327 0.000158803 0.000017961 17 6 0.000725413 0.000554219 -0.000702933 18 1 0.000092654 0.000121769 0.000191101 19 1 -0.000007882 -0.000034523 -0.000024711 20 1 0.000026551 0.000015223 0.000003768 21 1 -0.000040754 0.000014452 0.000024911 22 1 0.000497867 -0.000052462 -0.000028415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830904 RMS 0.000387564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249041 RMS 0.000302342 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00058 0.00593 0.00976 0.01904 0.02078 Eigenvalues --- 0.02187 0.02191 0.02212 0.02221 0.02252 Eigenvalues --- 0.02283 0.02489 0.02503 0.03534 0.03832 Eigenvalues --- 0.04832 0.05268 0.05669 0.08533 0.08674 Eigenvalues --- 0.09076 0.10818 0.14931 0.15712 0.15825 Eigenvalues --- 0.15990 0.16007 0.20010 0.21889 0.22238 Eigenvalues --- 0.22562 0.23642 0.24806 0.25283 0.27176 Eigenvalues --- 0.28143 0.28810 0.29274 0.31040 0.34662 Eigenvalues --- 0.34693 0.34700 0.34714 0.35210 0.35605 Eigenvalues --- 0.35613 0.35658 0.35902 0.37732 0.40580 Eigenvalues --- 0.42642 0.44106 0.46756 0.46864 0.47473 Eigenvalues --- 0.48380 0.50177 0.99414 1.020831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04334015D-04 EMin= 5.75149888D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01440571 RMS(Int)= 0.00007777 Iteration 2 RMS(Cart)= 0.00014793 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001747 Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000182 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00073 0.00000 -0.00185 -0.00184 2.63099 R2 2.62575 -0.00011 0.00000 -0.00012 -0.00012 2.62562 R3 2.04141 0.00044 0.00000 0.00115 0.00115 2.04257 R4 2.70632 -0.00072 0.00000 -0.00084 -0.00084 2.70547 R5 2.63301 -0.00069 0.00000 -0.00198 -0.00197 2.63103 R6 2.65800 -0.00080 0.00000 -0.00192 -0.00192 2.65608 R7 2.65874 -0.00046 0.00000 -0.00214 -0.00214 2.65661 R8 2.27621 -0.00032 0.00000 -0.00036 -0.00036 2.27584 R9 2.87155 0.00006 0.00000 0.00074 0.00074 2.87229 R10 2.88849 0.00028 0.00000 0.00131 0.00131 2.88980 R11 2.06169 -0.00006 0.00000 -0.00016 -0.00016 2.06153 R12 2.06148 -0.00004 0.00000 -0.00010 -0.00010 2.06138 R13 2.87125 0.00016 0.00000 0.00089 0.00089 2.87214 R14 2.06126 -0.00003 0.00000 0.00011 0.00011 2.06138 R15 2.06179 -0.00001 0.00000 -0.00022 -0.00022 2.06157 R16 2.27592 -0.00018 0.00000 -0.00018 -0.00018 2.27575 R17 2.62786 0.00010 0.00000 0.00038 0.00037 2.62824 R18 2.04707 -0.00003 0.00000 -0.00016 -0.00016 2.04692 R19 2.62807 0.00007 0.00000 0.00024 0.00023 2.62830 R20 2.04711 -0.00003 0.00000 0.00001 0.00001 2.04713 R21 2.62533 0.00004 0.00000 0.00021 0.00021 2.62553 R22 2.04701 -0.00002 0.00000 -0.00010 -0.00010 2.04691 R23 2.04168 0.00022 0.00000 0.00098 0.00098 2.04266 A1 2.08689 0.00000 0.00000 -0.00040 -0.00039 2.08650 A2 2.09607 -0.00023 0.00000 -0.00152 -0.00152 2.09455 A3 2.10012 0.00023 0.00000 0.00193 0.00192 2.10204 A4 2.09375 -0.00099 0.00000 -0.00250 -0.00261 2.09113 A5 2.09978 0.00052 0.00000 0.00247 0.00239 2.10217 A6 2.08940 0.00048 0.00000 0.00059 0.00048 2.08988 A7 2.16244 -0.00125 0.00000 -0.00342 -0.00343 2.15900 A8 2.15737 0.00057 0.00000 0.00004 0.00003 2.15740 A9 1.96338 0.00068 0.00000 0.00339 0.00338 1.96676 A10 2.18690 -0.00073 0.00000 -0.00204 -0.00204 2.18487 A11 1.88978 -0.00017 0.00000 -0.00158 -0.00158 1.88820 A12 2.20650 0.00090 0.00000 0.00362 0.00362 2.21012 A13 1.84099 -0.00013 0.00000 -0.00014 -0.00015 1.84084 A14 1.89169 0.00022 0.00000 0.00095 0.00095 1.89263 A15 1.89099 -0.00013 0.00000 -0.00013 -0.00013 1.89086 A16 1.98785 -0.00027 0.00000 -0.00449 -0.00449 1.98336 A17 1.98034 0.00032 0.00000 0.00383 0.00383 1.98416 A18 1.86855 -0.00002 0.00000 0.00007 0.00007 1.86863 A19 1.84069 -0.00001 0.00000 0.00012 0.00011 1.84080 A20 1.99032 -0.00026 0.00000 -0.00569 -0.00569 1.98463 A21 1.97786 0.00027 0.00000 0.00507 0.00507 1.98294 A22 1.89037 0.00017 0.00000 0.00041 0.00041 1.89078 A23 1.89258 -0.00016 0.00000 0.00028 0.00028 1.89286 A24 1.86859 -0.00001 0.00000 -0.00011 -0.00011 1.86848 A25 1.88992 -0.00037 0.00000 -0.00176 -0.00175 1.88817 A26 2.18574 -0.00008 0.00000 -0.00124 -0.00125 2.18450 A27 2.20751 0.00046 0.00000 0.00301 0.00301 2.21052 A28 2.10199 -0.00029 0.00000 -0.00153 -0.00153 2.10045 A29 2.08348 0.00019 0.00000 0.00163 0.00163 2.08511 A30 2.09772 0.00010 0.00000 -0.00010 -0.00009 2.09762 A31 2.08866 0.00013 0.00000 0.00160 0.00158 2.09025 A32 2.09723 -0.00007 0.00000 -0.00078 -0.00078 2.09645 A33 2.09729 -0.00006 0.00000 -0.00081 -0.00080 2.09649 A34 2.10136 -0.00017 0.00000 -0.00111 -0.00111 2.10025 A35 2.09788 0.00005 0.00000 -0.00018 -0.00018 2.09771 A36 2.08394 0.00012 0.00000 0.00129 0.00129 2.08523 A37 2.08763 -0.00019 0.00000 -0.00091 -0.00090 2.08673 A38 2.09498 0.00002 0.00000 -0.00078 -0.00079 2.09419 A39 2.10051 0.00017 0.00000 0.00167 0.00167 2.10217 D1 3.12970 0.00034 0.00000 0.01500 0.01499 -3.13849 D2 0.01299 -0.00025 0.00000 -0.01114 -0.01115 0.00185 D3 -0.02692 0.00033 0.00000 0.01585 0.01584 -0.01108 D4 3.13955 -0.00027 0.00000 -0.01029 -0.01030 3.12926 D5 -0.00803 0.00005 0.00000 0.00296 0.00295 -0.00508 D6 3.13498 0.00005 0.00000 0.00253 0.00253 3.13751 D7 -3.13455 0.00007 0.00000 0.00213 0.00212 -3.13243 D8 0.00845 0.00008 0.00000 0.00171 0.00170 0.01015 D9 0.83776 -0.00024 0.00000 0.00000 0.00001 0.83776 D10 -2.30438 -0.00007 0.00000 0.00900 0.00900 -2.29539 D11 -2.32857 0.00035 0.00000 0.02601 0.02599 -2.30259 D12 0.81247 0.00053 0.00000 0.03500 0.03498 0.84745 D13 -0.00891 0.00029 0.00000 0.01247 0.01249 0.00358 D14 3.11956 0.00027 0.00000 0.01072 0.01074 3.13030 D15 -3.12568 -0.00029 0.00000 -0.01355 -0.01359 -3.13927 D16 0.00279 -0.00031 0.00000 -0.01531 -0.01533 -0.01254 D17 0.00025 -0.00005 0.00000 0.00427 0.00427 0.00453 D18 3.14029 0.00005 0.00000 0.00462 0.00462 -3.13827 D19 -3.14085 -0.00021 0.00000 -0.00384 -0.00384 3.13850 D20 -0.00081 -0.00010 0.00000 -0.00349 -0.00349 -0.00430 D21 -3.13751 -0.00005 0.00000 -0.00874 -0.00876 3.13692 D22 0.00732 -0.00006 0.00000 -0.01136 -0.01137 -0.00405 D23 0.00359 0.00011 0.00000 -0.00066 -0.00065 0.00294 D24 -3.13476 0.00009 0.00000 -0.00327 -0.00326 -3.13802 D25 -0.00226 0.00005 0.00000 0.00607 0.00607 0.00380 D26 2.13302 -0.00021 0.00000 0.00118 0.00118 2.13420 D27 -2.12830 -0.00019 0.00000 0.00170 0.00170 -2.12660 D28 3.13775 0.00016 0.00000 0.00642 0.00642 -3.13901 D29 -1.01015 -0.00011 0.00000 0.00153 0.00153 -1.00861 D30 1.01172 -0.00008 0.00000 0.00205 0.00205 1.01377 D31 0.00420 0.00001 0.00000 -0.00625 -0.00625 -0.00205 D32 2.07599 0.00006 0.00000 -0.00884 -0.00884 2.06715 D33 -2.06340 0.00006 0.00000 -0.00945 -0.00945 -2.07285 D34 -2.06802 -0.00004 0.00000 -0.00481 -0.00481 -2.07284 D35 0.00377 0.00001 0.00000 -0.00741 -0.00741 -0.00364 D36 2.14757 0.00002 0.00000 -0.00801 -0.00802 2.13955 D37 2.07140 -0.00005 0.00000 -0.00439 -0.00439 2.06701 D38 -2.13999 -0.00000 0.00000 -0.00699 -0.00698 -2.14698 D39 0.00381 -0.00000 0.00000 -0.00759 -0.00760 -0.00379 D40 -0.00480 -0.00007 0.00000 0.00444 0.00444 -0.00036 D41 3.13350 -0.00005 0.00000 0.00709 0.00709 3.14059 D42 -2.14213 0.00016 0.00000 0.01088 0.01088 -2.13125 D43 0.99617 0.00018 0.00000 0.01353 0.01353 1.00970 D44 2.11900 0.00017 0.00000 0.01065 0.01064 2.12964 D45 -1.02589 0.00018 0.00000 0.01329 0.01329 -1.01260 D46 -0.00099 0.00013 0.00000 0.00385 0.00385 0.00286 D47 -3.13893 0.00000 0.00000 0.00008 0.00008 -3.13885 D48 3.13918 0.00012 0.00000 0.00428 0.00427 -3.13973 D49 0.00124 -0.00000 0.00000 0.00051 0.00051 0.00175 D50 0.00514 -0.00010 0.00000 -0.00251 -0.00250 0.00263 D51 -3.13596 -0.00012 0.00000 -0.00417 -0.00417 -3.14013 D52 -3.14011 0.00003 0.00000 0.00126 0.00127 -3.13884 D53 0.00198 0.00001 0.00000 -0.00040 -0.00040 0.00158 D54 -0.00020 -0.00011 0.00000 -0.00562 -0.00562 -0.00582 D55 -3.12863 -0.00009 0.00000 -0.00384 -0.00385 -3.13248 D56 3.14089 -0.00009 0.00000 -0.00397 -0.00397 3.13693 D57 0.01247 -0.00007 0.00000 -0.00219 -0.00219 0.01027 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.045555 0.001800 NO RMS Displacement 0.014436 0.001200 NO Predicted change in Energy=-5.244922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050813 -0.483755 0.088338 2 6 0 -0.000355 0.001749 1.392229 3 7 0 1.242234 0.004031 2.103325 4 6 0 2.447540 0.487577 1.565773 5 8 0 2.577781 0.954333 0.463242 6 6 0 3.535915 0.317835 2.613089 7 6 0 2.845592 -0.320577 3.819068 8 6 0 1.390596 -0.486633 3.412354 9 8 0 0.506004 -0.955347 4.081739 10 1 0 3.242269 -1.301887 4.082880 11 1 0 2.884361 0.293055 4.720229 12 1 0 4.330859 -0.296668 2.188177 13 1 0 3.966355 1.297988 2.822717 14 6 0 -1.258899 -0.479959 -0.597959 15 6 0 -2.412682 -0.000651 0.013092 16 6 0 -2.354675 0.480234 1.316862 17 6 0 -1.150246 0.486783 2.009437 18 1 0 -1.104759 0.852298 3.025673 19 1 0 -3.249279 0.853882 1.799917 20 1 0 -3.353134 -0.001773 -0.524562 21 1 0 -1.295902 -0.854454 -1.613670 22 1 0 0.848439 -0.848062 -0.388033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392262 0.000000 3 N 2.443375 1.431674 0.000000 4 C 3.060730 2.501667 1.405539 0.000000 5 O 3.019629 2.901245 2.318756 1.204324 0.000000 6 C 4.458872 3.754413 2.370507 1.519949 2.438236 7 C 4.725900 3.754045 2.370633 2.426705 3.599817 8 C 3.623086 2.500833 1.405816 2.340102 3.490423 9 O 4.059519 2.899292 2.318742 3.490226 4.586138 10 H 5.241192 4.410633 3.102289 3.188982 4.316694 11 H 5.538330 4.413845 3.102950 3.190493 4.318937 12 H 4.862445 4.413842 3.104388 2.132913 2.759290 13 H 5.175816 4.411498 3.100432 2.131542 2.759231 14 C 1.389421 2.403502 3.713065 4.399494 4.231248 15 C 2.411945 2.778731 4.210405 5.125518 5.100917 16 C 2.783222 2.403632 3.712553 4.808667 5.028177 17 C 2.416882 1.392283 2.442504 3.625038 4.062943 18 H 3.394670 2.147390 2.660575 3.857870 4.487491 19 H 3.866389 3.383466 4.581265 5.713383 5.979249 20 H 3.393122 3.862024 5.293697 6.185206 6.088157 21 H 2.141144 3.383335 4.582050 5.091489 4.752967 22 H 1.080880 2.147549 2.662331 2.856294 2.638925 6 7 8 9 10 6 C 0.000000 7 C 1.529216 0.000000 8 C 2.426600 1.519870 0.000000 9 O 3.599762 2.438361 1.204273 0.000000 10 H 2.206810 1.090835 2.131417 2.758123 0.000000 11 H 2.205714 1.090935 2.133023 2.760935 1.754467 12 H 1.090917 2.205991 3.190587 4.318443 2.405284 13 H 1.090836 2.206485 3.188586 4.317023 2.978534 14 C 5.825595 6.031780 4.806504 5.023987 6.545711 15 C 6.499787 6.499019 5.124069 5.097456 7.087655 16 C 6.033708 5.826243 4.399201 4.229529 6.492503 17 C 4.727901 4.460192 3.061305 3.019493 5.176166 18 H 4.689535 4.196473 2.858156 2.641479 4.965365 19 H 6.854740 6.527156 5.091696 4.752070 7.211065 20 H 7.576675 7.575814 6.183637 6.084427 8.149734 21 H 6.525812 6.852126 5.710821 5.974506 7.296977 22 H 4.193875 4.686850 3.855841 4.484154 5.091704 11 12 13 14 15 11 H 0.000000 12 H 2.975133 0.000000 13 H 2.404402 1.754547 0.000000 14 C 6.785814 6.248323 6.493489 0.000000 15 C 7.092395 7.091824 7.090315 1.390803 0.000000 16 C 6.250235 6.786687 6.549178 2.406083 1.390839 17 C 4.864563 5.539698 5.243956 2.782968 2.411790 18 H 4.370052 5.618493 5.094706 3.863855 3.393204 19 H 6.816472 7.676783 7.301282 3.389772 2.150085 20 H 8.154821 8.154119 8.152826 2.149388 1.083293 21 H 7.675262 6.813634 7.211510 1.083183 2.150007 22 H 5.616180 4.366709 4.963452 2.149521 3.393216 16 17 18 19 20 16 C 0.000000 17 C 1.389371 0.000000 18 H 2.149594 1.080928 0.000000 19 H 1.083176 2.141168 2.470110 0.000000 20 H 2.149440 3.393016 4.288216 2.479140 0.000000 21 H 3.389751 3.866140 4.947024 4.287968 2.478997 22 H 3.864062 3.394763 4.284811 4.947224 4.288130 21 22 21 H 0.000000 22 H 2.469903 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6181105 0.6082697 0.4782848 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9876480927 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.57D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004542 0.001740 0.003695 Rot= 0.999999 -0.000895 -0.000159 -0.000765 Ang= -0.14 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893609074 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033953 -0.000125820 0.000056355 2 6 0.000074961 0.000270279 0.000026362 3 7 -0.000067770 -0.000374390 -0.000085195 4 6 -0.000014892 0.000216180 0.000072702 5 8 -0.000024701 -0.000029883 0.000011643 6 6 -0.000009456 0.000012135 -0.000004922 7 6 0.000006727 -0.000013393 0.000026050 8 6 0.000029051 0.000003753 -0.000063003 9 8 0.000025970 0.000006889 0.000009103 10 1 0.000015169 0.000008372 -0.000015805 11 1 -0.000005167 -0.000007429 0.000007646 12 1 0.000004645 -0.000004336 0.000016828 13 1 0.000009206 -0.000004079 -0.000006367 14 6 -0.000008191 -0.000011960 0.000010295 15 6 -0.000020083 0.000005705 -0.000007129 16 6 0.000004369 0.000001018 -0.000029857 17 6 -0.000010870 0.000033424 -0.000016084 18 1 -0.000004599 0.000012380 -0.000017007 19 1 0.000001328 -0.000004424 0.000008421 20 1 0.000003777 0.000001408 0.000002137 21 1 0.000009905 0.000006214 -0.000001622 22 1 0.000014575 -0.000002043 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374390 RMS 0.000069360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166450 RMS 0.000032452 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 9 out of 61 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= -5.47D-05 DEPred=-5.24D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 1.1548D+00 2.1718D-01 Trust test= 1.04D+00 RLast= 7.24D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00593 0.00974 0.01880 0.02061 Eigenvalues --- 0.02183 0.02190 0.02212 0.02221 0.02250 Eigenvalues --- 0.02270 0.02471 0.02496 0.03533 0.03831 Eigenvalues --- 0.04832 0.05271 0.05672 0.08529 0.08673 Eigenvalues --- 0.09078 0.10805 0.14965 0.15712 0.15825 Eigenvalues --- 0.15990 0.16007 0.20050 0.21880 0.22239 Eigenvalues --- 0.22561 0.23644 0.24795 0.25319 0.27184 Eigenvalues --- 0.28072 0.28798 0.29277 0.30930 0.34661 Eigenvalues --- 0.34692 0.34700 0.34714 0.35210 0.35605 Eigenvalues --- 0.35613 0.35657 0.35903 0.37733 0.40508 Eigenvalues --- 0.42645 0.44044 0.46761 0.46861 0.47466 Eigenvalues --- 0.48289 0.50393 0.99413 1.020701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67815753D-07 EMin= 5.74732331D-04 Quartic linear search produced a step of 0.05325. Iteration 1 RMS(Cart)= 0.00169994 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63099 -0.00000 -0.00010 0.00010 0.00001 2.63100 R2 2.62562 0.00000 -0.00001 -0.00000 -0.00001 2.62562 R3 2.04257 0.00001 0.00006 -0.00002 0.00004 2.04260 R4 2.70547 -0.00004 -0.00004 -0.00019 -0.00024 2.70524 R5 2.63103 0.00001 -0.00011 0.00011 0.00001 2.63104 R6 2.65608 0.00001 -0.00010 0.00021 0.00011 2.65620 R7 2.65661 -0.00002 -0.00011 -0.00005 -0.00016 2.65644 R8 2.27584 -0.00002 -0.00002 -0.00002 -0.00004 2.27581 R9 2.87229 0.00000 0.00004 -0.00002 0.00002 2.87231 R10 2.88980 -0.00001 0.00007 -0.00007 -0.00000 2.88980 R11 2.06153 -0.00000 -0.00001 -0.00003 -0.00003 2.06150 R12 2.06138 -0.00000 -0.00001 0.00004 0.00003 2.06141 R13 2.87214 0.00002 0.00005 0.00002 0.00007 2.87220 R14 2.06138 -0.00001 0.00001 0.00001 0.00002 2.06140 R15 2.06157 0.00000 -0.00001 -0.00003 -0.00004 2.06153 R16 2.27575 -0.00002 -0.00001 0.00002 0.00001 2.27575 R17 2.62824 -0.00000 0.00002 -0.00000 0.00002 2.62825 R18 2.04692 -0.00000 -0.00001 0.00001 0.00000 2.04692 R19 2.62830 -0.00001 0.00001 -0.00002 -0.00001 2.62830 R20 2.04713 -0.00000 0.00000 -0.00002 -0.00002 2.04711 R21 2.62553 0.00001 0.00001 0.00001 0.00002 2.62556 R22 2.04691 0.00000 -0.00001 0.00002 0.00001 2.04692 R23 2.04266 -0.00001 0.00005 -0.00004 0.00001 2.04267 A1 2.08650 0.00002 -0.00002 0.00009 0.00007 2.08658 A2 2.09455 -0.00002 -0.00008 -0.00000 -0.00008 2.09447 A3 2.10204 -0.00000 0.00010 -0.00009 0.00001 2.10205 A4 2.09113 -0.00007 -0.00014 -0.00004 -0.00018 2.09095 A5 2.10217 -0.00002 0.00013 -0.00021 -0.00008 2.10209 A6 2.08988 0.00010 0.00003 0.00024 0.00026 2.09014 A7 2.15900 -0.00008 -0.00018 -0.00005 -0.00024 2.15877 A8 2.15740 0.00012 0.00000 0.00032 0.00032 2.15772 A9 1.96676 -0.00004 0.00018 -0.00027 -0.00009 1.96667 A10 2.18487 -0.00004 -0.00011 -0.00004 -0.00015 2.18472 A11 1.88820 0.00003 -0.00008 0.00013 0.00004 1.88824 A12 2.21012 0.00002 0.00019 -0.00009 0.00010 2.21022 A13 1.84084 -0.00001 -0.00001 -0.00002 -0.00002 1.84082 A14 1.89263 0.00002 0.00005 0.00020 0.00026 1.89289 A15 1.89086 0.00000 -0.00001 -0.00010 -0.00011 1.89075 A16 1.98336 -0.00001 -0.00024 0.00027 0.00003 1.98339 A17 1.98416 0.00001 0.00020 -0.00026 -0.00006 1.98410 A18 1.86863 -0.00000 0.00000 -0.00008 -0.00008 1.86855 A19 1.84080 -0.00001 0.00001 -0.00006 -0.00005 1.84074 A20 1.98463 -0.00001 -0.00030 -0.00019 -0.00050 1.98414 A21 1.98294 0.00000 0.00027 0.00017 0.00045 1.98338 A22 1.89078 0.00001 0.00002 -0.00012 -0.00010 1.89068 A23 1.89286 -0.00000 0.00001 0.00018 0.00019 1.89305 A24 1.86848 0.00000 -0.00001 0.00002 0.00002 1.86850 A25 1.88817 0.00003 -0.00009 0.00021 0.00011 1.88828 A26 2.18450 0.00001 -0.00007 0.00003 -0.00004 2.18446 A27 2.21052 -0.00004 0.00016 -0.00024 -0.00008 2.21044 A28 2.10045 0.00001 -0.00008 0.00009 0.00001 2.10046 A29 2.08511 -0.00001 0.00009 -0.00015 -0.00007 2.08504 A30 2.09762 0.00001 -0.00000 0.00006 0.00006 2.09768 A31 2.09025 -0.00002 0.00008 -0.00016 -0.00007 2.09017 A32 2.09645 0.00001 -0.00004 0.00009 0.00005 2.09650 A33 2.09649 0.00001 -0.00004 0.00007 0.00003 2.09652 A34 2.10025 0.00001 -0.00006 0.00012 0.00006 2.10031 A35 2.09771 0.00000 -0.00001 0.00005 0.00004 2.09775 A36 2.08523 -0.00001 0.00007 -0.00017 -0.00010 2.08513 A37 2.08673 0.00000 -0.00005 0.00006 0.00001 2.08674 A38 2.09419 0.00001 -0.00004 0.00007 0.00003 2.09422 A39 2.10217 -0.00001 0.00009 -0.00012 -0.00004 2.10214 D1 -3.13849 -0.00001 0.00080 0.00020 0.00100 -3.13749 D2 0.00185 0.00001 -0.00059 -0.00012 -0.00071 0.00114 D3 -0.01108 -0.00002 0.00084 0.00036 0.00120 -0.00988 D4 3.12926 0.00001 -0.00055 0.00003 -0.00051 3.12875 D5 -0.00508 -0.00000 0.00016 0.00025 0.00040 -0.00467 D6 3.13751 -0.00001 0.00013 -0.00014 -0.00001 3.13750 D7 -3.13243 -0.00000 0.00011 0.00009 0.00021 -3.13222 D8 0.01015 -0.00000 0.00009 -0.00030 -0.00021 0.00995 D9 0.83776 0.00017 0.00000 0.00000 -0.00000 0.83776 D10 -2.29539 0.00010 0.00048 -0.00011 0.00037 -2.29502 D11 -2.30259 0.00014 0.00138 0.00032 0.00170 -2.30088 D12 0.84745 0.00008 0.00186 0.00021 0.00207 0.84952 D13 0.00358 -0.00002 0.00066 -0.00002 0.00064 0.00422 D14 3.13030 -0.00000 0.00057 0.00035 0.00092 3.13122 D15 -3.13927 0.00001 -0.00072 -0.00034 -0.00107 -3.14034 D16 -0.01254 0.00002 -0.00082 0.00002 -0.00079 -0.01334 D17 0.00453 -0.00005 0.00023 -0.00093 -0.00070 0.00383 D18 -3.13827 -0.00004 0.00025 -0.00097 -0.00072 -3.13899 D19 3.13850 0.00001 -0.00020 -0.00083 -0.00103 3.13746 D20 -0.00430 0.00002 -0.00019 -0.00087 -0.00106 -0.00536 D21 3.13692 0.00003 -0.00047 -0.00046 -0.00093 3.13599 D22 -0.00405 0.00004 -0.00061 -0.00029 -0.00090 -0.00494 D23 0.00294 -0.00002 -0.00003 -0.00056 -0.00060 0.00234 D24 -3.13802 -0.00002 -0.00017 -0.00039 -0.00056 -3.13858 D25 0.00380 -0.00001 0.00032 0.00191 0.00223 0.00603 D26 2.13420 -0.00002 0.00006 0.00232 0.00239 2.13659 D27 -2.12660 -0.00001 0.00009 0.00228 0.00237 -2.12423 D28 -3.13901 0.00000 0.00034 0.00186 0.00220 -3.13681 D29 -1.00861 -0.00000 0.00008 0.00228 0.00236 -1.00625 D30 1.01377 -0.00000 0.00011 0.00224 0.00235 1.01612 D31 -0.00205 -0.00000 -0.00033 -0.00216 -0.00249 -0.00454 D32 2.06715 0.00001 -0.00047 -0.00245 -0.00293 2.06423 D33 -2.07285 0.00000 -0.00050 -0.00244 -0.00294 -2.07579 D34 -2.07284 -0.00001 -0.00026 -0.00255 -0.00281 -2.07564 D35 -0.00364 -0.00000 -0.00039 -0.00284 -0.00324 -0.00688 D36 2.13955 -0.00000 -0.00043 -0.00283 -0.00325 2.13629 D37 2.06701 -0.00000 -0.00023 -0.00244 -0.00268 2.06434 D38 -2.14698 0.00001 -0.00037 -0.00273 -0.00311 -2.15008 D39 -0.00379 0.00000 -0.00040 -0.00272 -0.00312 -0.00691 D40 -0.00036 0.00001 0.00024 0.00173 0.00196 0.00160 D41 3.14059 0.00001 0.00038 0.00155 0.00193 -3.14067 D42 -2.13125 0.00002 0.00058 0.00205 0.00263 -2.12862 D43 1.00970 0.00001 0.00072 0.00188 0.00260 1.01230 D44 2.12964 0.00001 0.00057 0.00200 0.00256 2.13220 D45 -1.01260 0.00001 0.00071 0.00182 0.00253 -1.01007 D46 0.00286 -0.00000 0.00020 -0.00024 -0.00003 0.00282 D47 -3.13885 -0.00000 0.00000 -0.00015 -0.00015 -3.13900 D48 -3.13973 -0.00000 0.00023 0.00015 0.00038 -3.13935 D49 0.00175 0.00000 0.00003 0.00024 0.00027 0.00202 D50 0.00263 0.00000 -0.00013 0.00010 -0.00003 0.00260 D51 -3.14013 0.00001 -0.00022 0.00014 -0.00008 -3.14021 D52 -3.13884 -0.00000 0.00007 0.00001 0.00008 -3.13876 D53 0.00158 0.00000 -0.00002 0.00005 0.00003 0.00161 D54 -0.00582 0.00001 -0.00030 0.00003 -0.00027 -0.00610 D55 -3.13248 -0.00000 -0.00020 -0.00034 -0.00055 -3.13302 D56 3.13693 0.00000 -0.00021 -0.00001 -0.00022 3.13670 D57 0.01027 -0.00001 -0.00012 -0.00038 -0.00050 0.00978 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006891 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-2.703269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050995 -0.485036 0.089259 2 6 0 -0.000768 0.000752 1.393057 3 7 0 1.241796 0.003504 2.103944 4 6 0 2.446798 0.487395 1.565864 5 8 0 2.576470 0.953299 0.462928 6 6 0 3.535420 0.319254 2.613197 7 6 0 2.846316 -0.321575 3.818591 8 6 0 1.390976 -0.487155 3.412788 9 8 0 0.506719 -0.955636 4.082785 10 1 0 3.243514 -1.303454 4.079532 11 1 0 2.885897 0.289822 4.721209 12 1 0 4.331966 -0.293022 2.188114 13 1 0 3.963516 1.300275 2.823647 14 6 0 -1.258757 -0.480727 -0.597599 15 6 0 -2.412469 -0.000164 0.012618 16 6 0 -2.354618 0.481408 1.316138 17 6 0 -1.150509 0.487377 2.009301 18 1 0 -1.105159 0.853919 3.025177 19 1 0 -3.249089 0.856128 1.798620 20 1 0 -3.352653 -0.000749 -0.525484 21 1 0 -1.295427 -0.855467 -1.613232 22 1 0 0.848257 -0.850148 -0.386538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392265 0.000000 3 N 2.443141 1.431550 0.000000 4 C 3.060221 2.501452 1.405599 0.000000 5 O 3.018611 2.900800 2.318706 1.204304 0.000000 6 C 4.458646 3.754306 2.370601 1.519960 2.438289 7 C 4.725362 3.754064 2.370691 2.426690 3.599804 8 C 3.622862 2.500864 1.405729 2.340008 3.490269 9 O 4.059650 2.899459 2.318642 3.490149 4.585986 10 H 5.238882 4.409475 3.101284 3.187542 4.314824 11 H 5.539017 4.415088 3.104050 3.191872 4.320753 12 H 4.863374 4.414861 3.105505 2.133097 2.758867 13 H 5.174989 4.410317 3.099571 2.131484 2.759942 14 C 1.389417 2.403553 3.712894 4.398746 4.229671 15 C 2.411956 2.778833 4.210381 5.124720 5.099155 16 C 2.783150 2.403655 3.712577 4.807909 5.026557 17 C 2.416832 1.392288 2.442584 3.624535 4.061863 18 H 3.394655 2.147415 2.660841 3.857503 4.486579 19 H 3.866321 3.383451 4.581293 5.712554 5.977513 20 H 3.393138 3.862115 5.293664 6.184307 6.086187 21 H 2.141099 3.383345 4.581782 5.090597 4.751175 22 H 1.080900 2.147518 2.661972 2.855910 2.638320 6 7 8 9 10 6 C 0.000000 7 C 1.529215 0.000000 8 C 2.426579 1.519905 0.000000 9 O 3.599731 2.438350 1.204276 0.000000 10 H 2.206474 1.090845 2.131382 2.758811 0.000000 11 H 2.206006 1.090914 2.133179 2.760298 1.754471 12 H 1.090899 2.205997 3.191698 4.319879 2.404821 13 H 1.090852 2.206455 3.187469 4.315555 2.979103 14 C 5.825231 6.031557 4.806696 5.024782 6.543919 15 C 6.499417 6.499504 5.124891 5.099102 7.087207 16 C 6.033341 5.827244 4.400401 4.231629 6.493163 17 C 4.727673 4.461227 3.062456 3.021263 5.176908 18 H 4.689410 4.198267 2.859967 2.644083 4.967583 19 H 6.854293 6.528494 5.093147 4.754576 7.212507 20 H 7.576231 7.576354 6.184544 6.086272 8.149395 21 H 6.525317 6.851553 5.710805 5.975146 7.294535 22 H 4.193657 4.685588 3.855021 4.483595 5.088077 11 12 13 14 15 11 H 0.000000 12 H 2.974456 0.000000 13 H 2.404791 1.754494 0.000000 14 C 6.786871 6.249129 6.492228 0.000000 15 C 7.094195 7.092669 7.088456 1.390812 0.000000 16 C 6.252537 6.787524 6.546903 2.406035 1.390835 17 C 4.866832 5.540625 5.241871 2.782961 2.411842 18 H 4.373015 5.619473 5.092280 3.863856 3.393233 19 H 6.819112 7.677542 7.298604 3.389760 2.150110 20 H 8.156699 8.154901 8.150808 2.149414 1.083282 21 H 7.675956 6.814259 7.210381 1.083183 2.150050 22 H 5.616101 4.367545 4.963309 2.149541 3.393248 16 17 18 19 20 16 C 0.000000 17 C 1.389384 0.000000 18 H 2.149588 1.080933 0.000000 19 H 1.083182 2.141121 2.469997 0.000000 20 H 2.149447 3.393057 4.288226 2.479198 0.000000 21 H 3.389739 3.866132 4.947024 4.288017 2.479096 22 H 3.864008 3.394714 4.284797 4.947175 4.288174 21 22 21 H 0.000000 22 H 2.469856 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6181972 0.6082159 0.4783286 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9898384509 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.57D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000335 -0.000730 0.000326 Rot= 1.000000 0.000066 -0.000021 0.000031 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893609350 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038868 -0.000186749 0.000071420 2 6 0.000028158 0.000380137 -0.000070347 3 7 0.000050537 -0.000385750 -0.000062118 4 6 -0.000033309 0.000193527 0.000065804 5 8 0.000004332 -0.000000192 0.000007146 6 6 -0.000004939 0.000001727 -0.000007787 7 6 -0.000003216 -0.000003748 0.000004727 8 6 -0.000002837 0.000000526 -0.000000881 9 8 0.000009418 -0.000004209 0.000005132 10 1 0.000000172 0.000000632 -0.000002776 11 1 -0.000001191 0.000001358 -0.000001357 12 1 0.000000535 -0.000000087 0.000001086 13 1 -0.000000309 0.000000733 0.000000565 14 6 -0.000004318 0.000005894 -0.000001718 15 6 0.000004587 -0.000003619 0.000002785 16 6 -0.000003316 -0.000002473 -0.000004032 17 6 -0.000003340 0.000003725 -0.000002447 18 1 -0.000000058 -0.000002632 -0.000004294 19 1 0.000000630 -0.000000955 -0.000000831 20 1 -0.000001001 0.000000668 -0.000000719 21 1 0.000001023 -0.000000602 0.000000881 22 1 -0.000002689 0.000002087 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385750 RMS 0.000076911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189346 RMS 0.000027379 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 9 out of 61 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= -2.76D-07 DEPred=-2.70D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.29D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00059 0.00591 0.00963 0.01883 0.02079 Eigenvalues --- 0.02183 0.02190 0.02212 0.02224 0.02247 Eigenvalues --- 0.02292 0.02454 0.02496 0.03533 0.03830 Eigenvalues --- 0.04832 0.05267 0.05675 0.08521 0.08673 Eigenvalues --- 0.09077 0.10794 0.14963 0.15716 0.15828 Eigenvalues --- 0.15990 0.16007 0.20091 0.21837 0.22239 Eigenvalues --- 0.22538 0.23645 0.24602 0.25426 0.26579 Eigenvalues --- 0.27868 0.28747 0.29266 0.31026 0.34663 Eigenvalues --- 0.34691 0.34701 0.34718 0.35214 0.35605 Eigenvalues --- 0.35613 0.35657 0.35891 0.37753 0.40594 Eigenvalues --- 0.42638 0.43876 0.46780 0.46864 0.47471 Eigenvalues --- 0.48128 0.50584 0.99407 1.020281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.30850772D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93575 0.06425 Iteration 1 RMS(Cart)= 0.00010053 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63100 0.00000 -0.00000 -0.00000 -0.00000 2.63100 R2 2.62562 0.00000 0.00000 0.00000 0.00000 2.62562 R3 2.04260 -0.00000 -0.00000 -0.00000 -0.00001 2.04260 R4 2.70524 0.00002 0.00002 0.00004 0.00005 2.70529 R5 2.63104 0.00000 -0.00000 -0.00001 -0.00001 2.63104 R6 2.65620 0.00001 -0.00001 0.00005 0.00004 2.65624 R7 2.65644 0.00001 0.00001 -0.00001 -0.00000 2.65644 R8 2.27581 -0.00001 0.00000 -0.00001 -0.00001 2.27579 R9 2.87231 -0.00001 -0.00000 -0.00003 -0.00003 2.87228 R10 2.88980 -0.00000 0.00000 0.00001 0.00001 2.88981 R11 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 R12 2.06141 0.00000 -0.00000 0.00000 -0.00000 2.06141 R13 2.87220 -0.00000 -0.00000 -0.00000 -0.00001 2.87220 R14 2.06140 -0.00000 -0.00000 -0.00001 -0.00001 2.06139 R15 2.06153 -0.00000 0.00000 -0.00000 0.00000 2.06153 R16 2.27575 -0.00000 -0.00000 -0.00000 -0.00000 2.27575 R17 2.62825 -0.00001 -0.00000 -0.00001 -0.00001 2.62825 R18 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R19 2.62830 -0.00000 0.00000 -0.00001 -0.00001 2.62829 R20 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R21 2.62556 0.00000 -0.00000 0.00001 0.00001 2.62556 R22 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04691 R23 2.04267 -0.00000 -0.00000 -0.00001 -0.00001 2.04266 A1 2.08658 0.00000 -0.00000 0.00001 0.00001 2.08659 A2 2.09447 -0.00000 0.00001 -0.00000 0.00000 2.09447 A3 2.10205 -0.00000 -0.00000 -0.00001 -0.00001 2.10204 A4 2.09095 -0.00000 0.00001 -0.00002 -0.00001 2.09094 A5 2.10209 -0.00001 0.00001 -0.00002 -0.00001 2.10208 A6 2.09014 0.00001 -0.00002 0.00004 0.00002 2.09016 A7 2.15877 -0.00001 0.00002 -0.00006 -0.00005 2.15872 A8 2.15772 0.00002 -0.00002 0.00006 0.00004 2.15776 A9 1.96667 -0.00000 0.00001 -0.00000 0.00000 1.96667 A10 2.18472 0.00001 0.00001 0.00001 0.00001 2.18474 A11 1.88824 0.00000 -0.00000 -0.00001 -0.00001 1.88824 A12 2.21022 -0.00001 -0.00001 -0.00000 -0.00001 2.21021 A13 1.84082 0.00000 0.00000 0.00000 0.00001 1.84082 A14 1.89289 -0.00000 -0.00002 0.00002 -0.00000 1.89289 A15 1.89075 -0.00000 0.00001 0.00000 0.00001 1.89076 A16 1.98339 0.00001 -0.00000 -0.00003 -0.00003 1.98336 A17 1.98410 -0.00001 0.00000 0.00001 0.00001 1.98412 A18 1.86855 0.00000 0.00001 -0.00000 0.00000 1.86855 A19 1.84074 0.00000 0.00000 0.00000 0.00001 1.84075 A20 1.98414 0.00001 0.00003 -0.00003 -0.00000 1.98414 A21 1.98338 -0.00001 -0.00003 -0.00000 -0.00003 1.98335 A22 1.89068 -0.00000 0.00001 0.00000 0.00001 1.89070 A23 1.89305 -0.00000 -0.00001 -0.00000 -0.00001 1.89304 A24 1.86850 0.00000 -0.00000 0.00003 0.00003 1.86853 A25 1.88828 -0.00000 -0.00001 0.00000 -0.00001 1.88828 A26 2.18446 0.00001 0.00000 0.00003 0.00004 2.18449 A27 2.21044 -0.00001 0.00000 -0.00003 -0.00003 2.21041 A28 2.10046 0.00000 -0.00000 -0.00000 -0.00000 2.10046 A29 2.08504 -0.00000 0.00000 -0.00001 -0.00000 2.08504 A30 2.09768 0.00000 -0.00000 0.00001 0.00000 2.09769 A31 2.09017 -0.00000 0.00000 -0.00001 -0.00000 2.09017 A32 2.09650 0.00000 -0.00000 0.00001 0.00000 2.09650 A33 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09651 A34 2.10031 0.00000 -0.00000 0.00000 -0.00000 2.10031 A35 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A36 2.08513 -0.00000 0.00001 -0.00001 0.00000 2.08513 A37 2.08674 0.00000 -0.00000 0.00001 0.00001 2.08674 A38 2.09422 -0.00000 -0.00000 -0.00000 -0.00001 2.09421 A39 2.10214 -0.00000 0.00000 -0.00000 0.00000 2.10214 D1 -3.13749 -0.00004 -0.00006 0.00008 0.00002 -3.13747 D2 0.00114 0.00003 0.00005 -0.00005 -0.00001 0.00113 D3 -0.00988 -0.00004 -0.00008 0.00008 -0.00000 -0.00988 D4 3.12875 0.00003 0.00003 -0.00006 -0.00003 3.12872 D5 -0.00467 -0.00001 -0.00003 -0.00001 -0.00004 -0.00471 D6 3.13750 -0.00001 0.00000 0.00002 0.00002 3.13751 D7 -3.13222 -0.00001 -0.00001 -0.00000 -0.00002 -3.13224 D8 0.00995 -0.00000 0.00001 0.00003 0.00004 0.00999 D9 0.83776 0.00019 0.00000 0.00000 -0.00000 0.83776 D10 -2.29502 0.00011 -0.00002 0.00015 0.00012 -2.29489 D11 -2.30088 0.00012 -0.00011 0.00014 0.00003 -2.30086 D12 0.84952 0.00004 -0.00013 0.00028 0.00015 0.84967 D13 0.00422 -0.00003 -0.00004 0.00008 0.00004 0.00426 D14 3.13122 -0.00003 -0.00006 0.00006 0.00000 3.13122 D15 -3.14034 0.00004 0.00007 -0.00005 0.00001 -3.14032 D16 -0.01334 0.00004 0.00005 -0.00007 -0.00002 -0.01336 D17 0.00383 -0.00004 0.00004 0.00006 0.00010 0.00393 D18 -3.13899 -0.00004 0.00005 0.00006 0.00010 -3.13889 D19 3.13746 0.00003 0.00007 -0.00007 -0.00001 3.13746 D20 -0.00536 0.00003 0.00007 -0.00007 -0.00001 -0.00536 D21 3.13599 0.00004 0.00006 -0.00004 0.00002 3.13600 D22 -0.00494 0.00004 0.00006 -0.00003 0.00003 -0.00492 D23 0.00234 -0.00003 0.00004 0.00009 0.00013 0.00248 D24 -3.13858 -0.00002 0.00004 0.00010 0.00014 -3.13844 D25 0.00603 -0.00002 -0.00014 0.00003 -0.00012 0.00591 D26 2.13659 -0.00001 -0.00015 0.00000 -0.00015 2.13644 D27 -2.12423 -0.00001 -0.00015 0.00001 -0.00014 -2.12437 D28 -3.13681 -0.00001 -0.00014 0.00002 -0.00012 -3.13693 D29 -1.00625 -0.00000 -0.00015 0.00000 -0.00015 -1.00641 D30 1.01612 -0.00000 -0.00015 0.00001 -0.00014 1.01597 D31 -0.00454 0.00000 0.00016 0.00003 0.00019 -0.00436 D32 2.06423 0.00000 0.00019 0.00002 0.00020 2.06443 D33 -2.07579 0.00000 0.00019 0.00003 0.00022 -2.07557 D34 -2.07564 -0.00000 0.00018 0.00002 0.00020 -2.07544 D35 -0.00688 -0.00000 0.00021 0.00001 0.00022 -0.00666 D36 2.13629 -0.00000 0.00021 0.00002 0.00023 2.13653 D37 2.06434 -0.00000 0.00017 0.00004 0.00021 2.06455 D38 -2.15008 0.00000 0.00020 0.00003 0.00023 -2.14985 D39 -0.00691 0.00000 0.00020 0.00004 0.00024 -0.00667 D40 0.00160 0.00002 -0.00013 -0.00007 -0.00020 0.00141 D41 -3.14067 0.00001 -0.00012 -0.00008 -0.00021 -3.14087 D42 -2.12862 0.00001 -0.00017 -0.00004 -0.00021 -2.12882 D43 1.01230 0.00000 -0.00017 -0.00005 -0.00021 1.01208 D44 2.13220 0.00001 -0.00016 -0.00008 -0.00024 2.13196 D45 -1.01007 0.00000 -0.00016 -0.00009 -0.00025 -1.01032 D46 0.00282 -0.00001 0.00000 0.00004 0.00005 0.00287 D47 -3.13900 0.00000 0.00001 0.00000 0.00001 -3.13898 D48 -3.13935 -0.00001 -0.00002 0.00002 -0.00001 -3.13936 D49 0.00202 -0.00000 -0.00002 -0.00002 -0.00004 0.00197 D50 0.00260 0.00001 0.00000 -0.00001 -0.00001 0.00259 D51 -3.14021 0.00001 0.00001 -0.00003 -0.00003 -3.14024 D52 -3.13876 -0.00000 -0.00001 0.00003 0.00002 -3.13874 D53 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00162 D54 -0.00610 0.00001 0.00002 -0.00005 -0.00003 -0.00613 D55 -3.13302 0.00001 0.00004 -0.00003 0.00001 -3.13302 D56 3.13670 0.00001 0.00001 -0.00003 -0.00001 3.13669 D57 0.00978 0.00000 0.00003 -0.00001 0.00002 0.00980 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-3.346005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0809 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4315 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4057 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2043 -DE/DX = 0.0 ! ! R9 R(4,6) 1.52 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5292 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5199 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3908 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5521 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0041 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.4389 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8028 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.4409 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7561 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6884 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6282 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.6817 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.1753 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.1885 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.6362 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4711 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4545 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.332 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6398 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6808 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.06 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4669 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6827 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6396 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3282 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4638 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0573 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.1906 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.1602 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.6491 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.3477 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.464 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1883 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.7581 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.1204 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.1215 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3389 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1921 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.4689 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5611 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.9899 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.4436 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.7649 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) 0.0651 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -0.5661 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 179.2639 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) -0.2678 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.7653 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.4631 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.57 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 48.0001 -DE/DX = 0.0002 ! ! D10 D(1,2,3,8) -131.4947 -DE/DX = 0.0001 ! ! D11 D(17,2,3,4) -131.831 -DE/DX = 0.0001 ! ! D12 D(17,2,3,8) 48.6742 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) 0.242 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) 179.4057 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) -179.928 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) -0.7642 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.2193 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -179.851 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 179.7634 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) -0.3069 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.6787 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -0.2832 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.1343 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.8276 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.3456 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.4174 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.7092 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.726 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.6542 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.2192 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.2603 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.2714 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.9341 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.9256 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.3939 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.4006 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.2777 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.1906 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.3961 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0919 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.9469 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.9608 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.0004 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.1661 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.8727 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1619 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.8512 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.8715 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.1155 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.149 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.9206 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8379 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0924 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.3492 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.5091 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.7199 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.5601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01624126 RMS(Int)= 0.00736897 Iteration 2 RMS(Cart)= 0.00018032 RMS(Int)= 0.00736836 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00736836 Iteration 1 RMS(Cart)= 0.00959287 RMS(Int)= 0.00434138 Iteration 2 RMS(Cart)= 0.00566072 RMS(Int)= 0.00483829 Iteration 3 RMS(Cart)= 0.00333805 RMS(Int)= 0.00551070 Iteration 4 RMS(Cart)= 0.00196763 RMS(Int)= 0.00599585 Iteration 5 RMS(Cart)= 0.00115956 RMS(Int)= 0.00630506 Iteration 6 RMS(Cart)= 0.00068326 RMS(Int)= 0.00649409 Iteration 7 RMS(Cart)= 0.00040257 RMS(Int)= 0.00660761 Iteration 8 RMS(Cart)= 0.00023718 RMS(Int)= 0.00667520 Iteration 9 RMS(Cart)= 0.00013973 RMS(Int)= 0.00671525 Iteration 10 RMS(Cart)= 0.00008232 RMS(Int)= 0.00673893 Iteration 11 RMS(Cart)= 0.00004850 RMS(Int)= 0.00675291 Iteration 12 RMS(Cart)= 0.00002857 RMS(Int)= 0.00676115 Iteration 13 RMS(Cart)= 0.00001683 RMS(Int)= 0.00676601 Iteration 14 RMS(Cart)= 0.00000992 RMS(Int)= 0.00676888 Iteration 15 RMS(Cart)= 0.00000584 RMS(Int)= 0.00677056 Iteration 16 RMS(Cart)= 0.00000344 RMS(Int)= 0.00677156 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00677214 Iteration 18 RMS(Cart)= 0.00000119 RMS(Int)= 0.00677249 Iteration 19 RMS(Cart)= 0.00000070 RMS(Int)= 0.00677269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061566 -0.518970 0.092646 2 6 0 0.007957 0.011992 1.377980 3 7 0 1.250244 -0.006616 2.089200 4 6 0 2.448564 0.522529 1.579110 5 8 0 2.577184 1.027919 0.493506 6 6 0 3.532327 0.341473 2.629277 7 6 0 2.844924 -0.343955 3.810902 8 6 0 1.395290 -0.520566 3.389620 9 8 0 0.512359 -1.015577 4.042125 10 1 0 3.253794 -1.325999 4.052551 11 1 0 2.868995 0.247137 4.727528 12 1 0 4.343787 -0.241195 2.190859 13 1 0 3.939696 1.323189 2.875023 14 6 0 -1.274246 -0.516413 -0.585524 15 6 0 -2.415983 -0.000652 0.018401 16 6 0 -2.341933 0.514001 1.308363 17 6 0 -1.132672 0.521940 1.992475 18 1 0 -1.075943 0.910240 2.999686 19 1 0 -3.228172 0.911169 1.788123 20 1 0 -3.360336 -0.003707 -0.512352 21 1 0 -1.324611 -0.922277 -1.588589 22 1 0 0.827541 -0.915664 -0.376995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392422 0.000000 3 N 2.443273 1.431592 0.000000 4 C 3.097587 2.501532 1.405758 0.000000 5 O 3.084892 2.900919 2.318895 1.204367 0.000000 6 C 4.482290 3.754395 2.370812 1.519925 2.438242 7 C 4.722684 3.754223 2.370877 2.426683 3.599839 8 C 3.604507 2.501000 1.405800 2.339953 3.490295 9 O 4.021740 2.899653 2.318706 3.490144 4.586075 10 H 5.227213 4.413502 3.099956 3.191138 4.320362 11 H 5.536898 4.411383 3.105723 3.188281 4.315288 12 H 4.887411 4.418630 3.104089 2.132928 2.759084 13 H 5.210112 4.406693 3.101459 2.131647 2.759574 14 C 1.389429 2.403874 3.713098 4.429939 4.287515 15 C 2.411938 2.779227 4.210637 5.135499 5.120098 16 C 2.782997 2.403923 3.712747 4.798150 5.012566 17 C 2.416633 1.392367 2.442748 3.605014 4.033108 18 H 3.394478 2.147468 2.660969 3.819752 4.431718 19 H 3.866178 3.383677 4.581396 5.693862 5.949103 20 H 3.393141 3.862513 5.293915 6.196326 6.109840 21 H 2.141142 3.383656 4.581970 5.134065 4.833465 22 H 1.080944 2.147604 2.662173 2.919326 2.756182 6 7 8 9 10 6 C 0.000000 7 C 1.529239 0.000000 8 C 2.426553 1.519905 0.000000 9 O 3.599713 2.438320 1.204312 0.000000 10 H 2.209921 1.090862 2.131253 2.758974 0.000000 11 H 2.202626 1.090950 2.133348 2.760065 1.754543 12 H 1.090954 2.209454 3.195107 4.325124 2.414701 13 H 1.090920 2.203126 3.184061 4.310289 2.979132 14 C 5.845858 6.027095 4.788341 4.985605 6.532252 15 C 6.505083 6.494464 5.114805 5.078939 7.083593 16 C 6.023413 5.822567 4.400999 4.237930 6.498333 17 C 4.711720 4.458444 3.070737 3.044857 5.186509 18 H 4.657987 4.195745 2.882056 2.705209 4.985570 19 H 6.836405 6.522996 5.098143 4.773306 7.221388 20 H 7.582729 7.570440 6.173209 6.063408 8.144539 21 H 6.555707 6.846457 5.686985 5.923521 7.276485 22 H 4.234847 4.683499 3.829599 4.431472 5.067144 11 12 13 14 15 11 H 0.000000 12 H 2.974587 0.000000 13 H 2.395007 1.754614 0.000000 14 C 6.780706 6.272666 6.522631 0.000000 15 C 7.082956 7.104359 7.092778 1.390791 0.000000 16 C 6.238243 6.785866 6.524421 2.405934 1.390810 17 C 4.854830 5.532932 5.210548 2.782859 2.411837 18 H 4.357486 5.599418 5.034153 3.863728 3.393154 19 H 6.801213 7.669727 7.261504 3.389693 2.150112 20 H 8.143945 8.168064 8.156312 2.149418 1.083287 21 H 7.671192 6.846812 7.258021 1.083236 2.150093 22 H 5.619234 4.405992 5.027285 2.149510 3.393234 16 17 18 19 20 16 C 0.000000 17 C 1.389383 0.000000 18 H 2.149491 1.080957 0.000000 19 H 1.083204 2.141116 2.469813 0.000000 20 H 2.149458 3.393074 4.288142 2.479244 0.000000 21 H 3.389715 3.866086 4.946940 4.288035 2.479160 22 H 3.863928 3.394633 4.284758 4.947107 4.288159 21 22 21 H 0.000000 22 H 2.469770 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6182361 0.6041496 0.4807683 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.6279411569 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.47D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004590 0.031807 -0.005712 Rot= 0.999980 -0.005553 0.000236 -0.002877 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893527135 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155383 0.001376914 0.000122272 2 6 -0.001142487 -0.003214108 0.000811947 3 7 0.000641421 0.001964817 0.000541510 4 6 0.000006382 -0.000170121 -0.000713165 5 8 -0.000535610 -0.000231174 0.000139661 6 6 0.000040510 0.000124233 0.000053870 7 6 -0.000000342 0.000138563 0.000046430 8 6 -0.000410991 -0.000561933 -0.000091596 9 8 -0.000002832 0.000213885 -0.000157087 10 1 0.000209247 0.000067509 -0.000227946 11 1 -0.000196009 -0.000232893 0.000139464 12 1 -0.000072740 -0.000182812 0.000249124 13 1 0.000071391 0.000005729 -0.000309716 14 6 0.000154097 0.000049389 -0.000315535 15 6 0.000087541 -0.000146724 0.000194878 16 6 -0.000123012 0.000165577 0.000016215 17 6 0.000676711 0.000586326 -0.000655434 18 1 0.000079692 0.000127801 0.000146016 19 1 -0.000004840 -0.000032230 -0.000018074 20 1 0.000022215 0.000017792 0.000002315 21 1 -0.000033669 0.000010201 0.000026648 22 1 0.000377941 -0.000076741 -0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214108 RMS 0.000582258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946459 RMS 0.000272587 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00059 0.00593 0.00973 0.01885 0.02079 Eigenvalues --- 0.02183 0.02190 0.02212 0.02224 0.02247 Eigenvalues --- 0.02292 0.02454 0.02496 0.03534 0.03832 Eigenvalues --- 0.04831 0.05267 0.05674 0.08522 0.08670 Eigenvalues --- 0.09080 0.10793 0.14961 0.15715 0.15828 Eigenvalues --- 0.15990 0.16007 0.20086 0.21834 0.22238 Eigenvalues --- 0.22540 0.23642 0.24559 0.25416 0.26541 Eigenvalues --- 0.27868 0.28741 0.29265 0.31023 0.34663 Eigenvalues --- 0.34691 0.34701 0.34717 0.35213 0.35605 Eigenvalues --- 0.35613 0.35657 0.35891 0.37754 0.40586 Eigenvalues --- 0.42636 0.43862 0.46773 0.46864 0.47471 Eigenvalues --- 0.48117 0.50557 0.99407 1.020281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12015328D-04 EMin= 5.87110482D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01662830 RMS(Int)= 0.00009895 Iteration 2 RMS(Cart)= 0.00019662 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002163 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000215 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63130 -0.00060 0.00000 -0.00186 -0.00185 2.62945 R2 2.62564 -0.00008 0.00000 0.00000 0.00001 2.62565 R3 2.04269 0.00034 0.00000 0.00100 0.00100 2.04369 R4 2.70532 -0.00039 0.00000 0.00016 0.00016 2.70548 R5 2.63119 -0.00057 0.00000 -0.00184 -0.00183 2.62936 R6 2.65650 -0.00063 0.00000 -0.00117 -0.00117 2.65533 R7 2.65658 -0.00037 0.00000 -0.00211 -0.00210 2.65447 R8 2.27592 -0.00028 0.00000 -0.00053 -0.00053 2.27539 R9 2.87224 0.00005 0.00000 0.00042 0.00042 2.87266 R10 2.88984 0.00027 0.00000 0.00164 0.00163 2.89147 R11 2.06160 -0.00006 0.00000 -0.00012 -0.00012 2.06148 R12 2.06154 -0.00004 0.00000 -0.00010 -0.00010 2.06144 R13 2.87220 0.00012 0.00000 0.00079 0.00079 2.87300 R14 2.06143 -0.00003 0.00000 0.00001 0.00001 2.06144 R15 2.06160 -0.00001 0.00000 -0.00022 -0.00022 2.06137 R16 2.27582 -0.00017 0.00000 -0.00021 -0.00021 2.27561 R17 2.62821 0.00009 0.00000 0.00031 0.00030 2.62851 R18 2.04702 -0.00003 0.00000 -0.00019 -0.00019 2.04683 R19 2.62825 0.00006 0.00000 0.00020 0.00019 2.62844 R20 2.04712 -0.00002 0.00000 0.00005 0.00005 2.04716 R21 2.62555 0.00003 0.00000 0.00022 0.00022 2.62577 R22 2.04696 -0.00002 0.00000 -0.00013 -0.00013 2.04683 R23 2.04271 0.00019 0.00000 0.00089 0.00089 2.04360 A1 2.08683 0.00001 0.00000 -0.00037 -0.00035 2.08648 A2 2.09432 -0.00019 0.00000 -0.00126 -0.00127 2.09304 A3 2.10192 0.00018 0.00000 0.00166 0.00165 2.10357 A4 2.09090 -0.00068 0.00000 -0.00169 -0.00183 2.08907 A5 2.10150 0.00042 0.00000 0.00230 0.00221 2.10372 A6 2.09022 0.00029 0.00000 0.00030 0.00016 2.09038 A7 2.15862 -0.00095 0.00000 -0.00301 -0.00304 2.15558 A8 2.15777 0.00030 0.00000 -0.00026 -0.00029 2.15748 A9 1.96635 0.00066 0.00000 0.00365 0.00364 1.96999 A10 2.18470 -0.00050 0.00000 -0.00153 -0.00153 2.18318 A11 1.88838 -0.00021 0.00000 -0.00189 -0.00189 1.88649 A12 2.21010 0.00071 0.00000 0.00342 0.00341 2.21352 A13 1.84082 -0.00009 0.00000 0.00001 0.00000 1.84082 A14 1.89265 0.00021 0.00000 0.00104 0.00104 1.89368 A15 1.89094 -0.00014 0.00000 -0.00003 -0.00003 1.89091 A16 1.98830 -0.00029 0.00000 -0.00488 -0.00488 1.98342 A17 1.97920 0.00034 0.00000 0.00397 0.00397 1.98316 A18 1.86858 -0.00002 0.00000 0.00001 0.00001 1.86859 A19 1.84070 0.00003 0.00000 0.00023 0.00022 1.84091 A20 1.98908 -0.00030 0.00000 -0.00601 -0.00601 1.98306 A21 1.97845 0.00030 0.00000 0.00490 0.00490 1.98335 A22 1.89049 0.00015 0.00000 0.00045 0.00044 1.89094 A23 1.89324 -0.00018 0.00000 0.00019 0.00018 1.89343 A24 1.86855 0.00000 0.00000 0.00033 0.00034 1.86888 A25 1.88843 -0.00038 0.00000 -0.00197 -0.00196 1.88647 A26 2.18440 0.00002 0.00000 -0.00062 -0.00063 2.18378 A27 2.21034 0.00037 0.00000 0.00260 0.00260 2.21294 A28 2.10045 -0.00024 0.00000 -0.00140 -0.00140 2.09905 A29 2.08502 0.00015 0.00000 0.00143 0.00143 2.08645 A30 2.09771 0.00009 0.00000 -0.00003 -0.00003 2.09768 A31 2.09008 0.00010 0.00000 0.00151 0.00149 2.09158 A32 2.09653 -0.00005 0.00000 -0.00069 -0.00068 2.09584 A33 2.09656 -0.00005 0.00000 -0.00081 -0.00080 2.09577 A34 2.10034 -0.00014 0.00000 -0.00111 -0.00112 2.09922 A35 2.09776 0.00005 0.00000 -0.00015 -0.00015 2.09761 A36 2.08509 0.00010 0.00000 0.00127 0.00127 2.08636 A37 2.08702 -0.00014 0.00000 -0.00074 -0.00072 2.08630 A38 2.09415 0.00001 0.00000 -0.00086 -0.00087 2.09328 A39 2.10194 0.00013 0.00000 0.00158 0.00158 2.10352 D1 3.12495 0.00047 0.00000 0.01640 0.01639 3.14134 D2 0.01952 -0.00037 0.00000 -0.01273 -0.01274 0.00678 D3 -0.03310 0.00049 0.00000 0.01834 0.01833 -0.01477 D4 -3.13854 -0.00035 0.00000 -0.01079 -0.01080 3.13385 D5 -0.01200 0.00011 0.00000 0.00366 0.00365 -0.00835 D6 3.13261 0.00010 0.00000 0.00331 0.00331 3.13592 D7 -3.13706 0.00008 0.00000 0.00174 0.00173 -3.13533 D8 0.00755 0.00007 0.00000 0.00139 0.00139 0.00894 D9 0.94248 -0.00081 0.00000 0.00000 0.00001 0.94248 D10 -2.23326 -0.00037 0.00000 0.01501 0.01500 -2.21826 D11 -2.23504 0.00003 0.00000 0.02898 0.02896 -2.20608 D12 0.87241 0.00047 0.00000 0.04399 0.04396 0.91636 D13 -0.01412 0.00040 0.00000 0.01405 0.01407 -0.00005 D14 3.11530 0.00037 0.00000 0.01244 0.01247 3.12776 D15 -3.11957 -0.00042 0.00000 -0.01502 -0.01505 -3.13462 D16 0.00985 -0.00045 0.00000 -0.01663 -0.01665 -0.00680 D17 -0.02064 0.00015 0.00000 0.00859 0.00859 -0.01206 D18 3.12210 0.00020 0.00000 0.00795 0.00795 3.13005 D19 -3.13143 -0.00025 0.00000 -0.00490 -0.00492 -3.13634 D20 0.01132 -0.00020 0.00000 -0.00554 -0.00555 0.00577 D21 -3.12501 -0.00017 0.00000 -0.01101 -0.01103 -3.13604 D22 0.01964 -0.00019 0.00000 -0.01339 -0.01341 0.00623 D23 -0.01420 0.00020 0.00000 0.00242 0.00243 -0.01178 D24 3.13044 0.00018 0.00000 0.00004 0.00005 3.13050 D25 -0.00368 0.00011 0.00000 0.00626 0.00626 0.00258 D26 2.13255 -0.00017 0.00000 0.00105 0.00105 2.13360 D27 -2.12825 -0.00016 0.00000 0.00159 0.00159 -2.12666 D28 3.13909 0.00017 0.00000 0.00562 0.00562 -3.13848 D29 -1.00787 -0.00012 0.00000 0.00041 0.00041 -1.00746 D30 1.01452 -0.00010 0.00000 0.00095 0.00095 1.01547 D31 -0.00436 0.00000 0.00000 -0.00471 -0.00471 -0.00907 D32 2.06689 0.00004 0.00000 -0.00737 -0.00737 2.05952 D33 -2.07308 0.00004 0.00000 -0.00778 -0.00779 -2.08087 D34 -2.07789 -0.00003 0.00000 -0.00327 -0.00327 -2.08116 D35 -0.00665 0.00001 0.00000 -0.00593 -0.00593 -0.01257 D36 2.13657 0.00001 0.00000 -0.00634 -0.00634 2.13022 D37 2.06206 -0.00004 0.00000 -0.00257 -0.00257 2.05949 D38 -2.14988 -0.00000 0.00000 -0.00523 -0.00522 -2.15510 D39 -0.00667 -0.00000 0.00000 -0.00564 -0.00564 -0.01231 D40 0.01100 -0.00012 0.00000 0.00165 0.00165 0.01264 D41 -3.13371 -0.00010 0.00000 0.00407 0.00406 -3.12964 D42 -2.12493 0.00014 0.00000 0.00839 0.00839 -2.11654 D43 1.01355 0.00016 0.00000 0.01081 0.01081 1.02436 D44 2.13583 0.00015 0.00000 0.00766 0.00766 2.14350 D45 -1.00887 0.00017 0.00000 0.01008 0.01008 -0.99879 D46 -0.00081 0.00014 0.00000 0.00403 0.00403 0.00323 D47 -3.13778 -0.00001 0.00000 -0.00018 -0.00018 -3.13795 D48 3.13774 0.00015 0.00000 0.00438 0.00438 -3.14106 D49 0.00077 0.00000 0.00000 0.00017 0.00017 0.00094 D50 0.00627 -0.00012 0.00000 -0.00270 -0.00270 0.00357 D51 -3.13416 -0.00016 0.00000 -0.00479 -0.00479 -3.13894 D52 -3.13995 0.00003 0.00000 0.00151 0.00151 -3.13843 D53 0.00282 -0.00000 0.00000 -0.00058 -0.00058 0.00224 D54 0.00116 -0.00015 0.00000 -0.00630 -0.00630 -0.00514 D55 -3.12820 -0.00012 0.00000 -0.00467 -0.00467 -3.13287 D56 -3.14159 -0.00011 0.00000 -0.00423 -0.00422 3.13737 D57 0.01223 -0.00009 0.00000 -0.00259 -0.00259 0.00964 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.052569 0.001800 NO RMS Displacement 0.016672 0.001200 NO Predicted change in Energy=-5.639717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061811 -0.534225 0.105509 2 6 0 0.001971 -0.000625 1.388990 3 7 0 1.245197 -0.007502 2.098945 4 6 0 2.435798 0.532090 1.583453 5 8 0 2.551570 1.043493 0.499533 6 6 0 3.526187 0.352443 2.627303 7 6 0 2.850871 -0.351822 3.805933 8 6 0 1.399286 -0.533753 3.392182 9 8 0 0.521409 -1.038406 4.043912 10 1 0 3.270573 -1.334184 4.026860 11 1 0 2.876940 0.223427 4.732391 12 1 0 4.339982 -0.221926 2.182466 13 1 0 3.927554 1.335539 2.877130 14 6 0 -1.270008 -0.526223 -0.580580 15 6 0 -2.410710 0.002295 0.014574 16 6 0 -2.340101 0.528244 1.300276 17 6 0 -1.134181 0.531628 1.990531 18 1 0 -1.076474 0.932207 2.993372 19 1 0 -3.225433 0.938987 1.770016 20 1 0 -3.351923 0.003952 -0.521783 21 1 0 -1.318441 -0.936799 -1.581710 22 1 0 0.828945 -0.938841 -0.355387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391445 0.000000 3 N 2.441208 1.431676 0.000000 4 C 3.091828 2.499023 1.405142 0.000000 5 O 3.078020 2.895128 2.317179 1.204084 0.000000 6 C 4.474299 3.752090 2.368890 1.520146 2.440253 7 C 4.712762 3.752490 2.368660 2.427551 3.601217 8 C 3.596808 2.499899 1.404687 2.341342 3.490398 9 O 4.013149 2.897485 2.317224 3.490731 4.584591 10 H 5.207851 4.406870 3.095010 3.185917 4.314203 11 H 5.533384 4.415199 3.106598 3.194635 4.323825 12 H 4.877198 4.415531 3.103328 2.133840 2.762602 13 H 5.205086 4.405689 3.099091 2.131774 2.762533 14 C 1.389432 2.402788 3.711494 4.419962 4.270258 15 C 2.411110 2.776699 4.208368 5.121592 5.093476 16 C 2.783327 2.402680 3.712042 4.784288 4.983483 17 C 2.416471 1.391398 2.442101 3.593114 4.008721 18 H 3.394071 2.146453 2.659551 3.805788 4.403898 19 H 3.866451 3.382926 4.581547 5.678901 5.915979 20 H 3.392340 3.860010 5.291679 6.181316 6.080704 21 H 2.141937 3.383041 4.580727 5.125448 4.819763 22 H 1.081474 2.146389 2.657895 2.916285 2.761878 6 7 8 9 10 6 C 0.000000 7 C 1.530102 0.000000 8 C 2.427775 1.520324 0.000000 9 O 3.601379 2.440168 1.204199 0.000000 10 H 2.206538 1.090868 2.131952 2.765081 0.000000 11 H 2.206709 1.090833 2.133763 2.759484 1.754671 12 H 1.090890 2.206801 3.195049 4.325866 2.404692 13 H 1.090865 2.206606 3.186168 4.312634 2.980088 14 C 5.836613 6.021092 4.786233 4.985724 6.519063 15 C 6.495822 6.494924 5.119732 5.090771 7.082485 16 C 6.017079 5.830868 4.414400 4.262649 6.510189 17 C 4.707082 4.467304 3.085145 3.069587 5.199014 18 H 4.653453 4.211060 2.904734 2.745939 5.010134 19 H 6.831058 6.537019 5.117462 4.808276 7.242841 20 H 7.572753 7.571681 6.179178 6.077400 8.144828 21 H 6.545866 6.837548 5.682262 5.919713 7.257619 22 H 4.223620 4.663620 3.812304 4.411159 5.032090 11 12 13 14 15 11 H 0.000000 12 H 2.973373 0.000000 13 H 2.404699 1.754524 0.000000 14 C 6.781358 6.260911 6.514335 0.000000 15 C 7.089848 7.093791 7.081338 1.390950 0.000000 16 C 6.252188 6.779714 6.513193 2.407201 1.390912 17 C 4.868458 5.529118 5.201297 2.783543 2.411250 18 H 4.376762 5.597105 5.021602 3.864920 3.393841 19 H 6.821045 7.665073 7.249012 3.390551 2.150056 20 H 8.151887 8.156555 8.143495 2.149166 1.083312 21 H 7.669109 6.833580 7.250189 1.083134 2.150133 22 H 5.606303 4.391132 5.022284 2.150946 3.393814 16 17 18 19 20 16 C 0.000000 17 C 1.389498 0.000000 18 H 2.150933 1.081426 0.000000 19 H 1.083134 2.141939 2.472786 0.000000 20 H 2.149085 3.392425 4.289014 2.478434 0.000000 21 H 3.390572 3.866671 4.948041 4.288270 2.478610 22 H 3.864765 3.394036 4.283180 4.947885 4.289080 21 22 21 H 0.000000 22 H 2.472882 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6183556 0.6038675 0.4823096 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8034722371 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.42D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004632 0.004460 0.004247 Rot= 0.999998 -0.001416 -0.000163 -0.001085 Ang= -0.21 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893584844 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093145 0.000379641 -0.000222167 2 6 0.000040254 -0.000816537 0.000262278 3 7 -0.000165274 0.000830113 0.000007032 4 6 -0.000101929 -0.000462180 -0.000007597 5 8 0.000016987 0.000030220 -0.000069331 6 6 0.000044961 -0.000031061 0.000100258 7 6 0.000056007 0.000051084 -0.000056478 8 6 0.000068357 0.000001943 -0.000075714 9 8 -0.000010581 0.000002234 0.000005641 10 1 0.000001588 -0.000006011 0.000024936 11 1 0.000003620 -0.000022273 0.000018798 12 1 -0.000005160 0.000009561 -0.000003175 13 1 0.000004809 -0.000000169 -0.000007570 14 6 -0.000002879 -0.000033663 0.000058310 15 6 -0.000051281 0.000020064 -0.000043271 16 6 0.000051537 0.000014727 -0.000014837 17 6 -0.000039473 0.000013301 0.000032033 18 1 -0.000016834 0.000022542 -0.000020731 19 1 -0.000003989 0.000000417 0.000018943 20 1 0.000011780 -0.000007171 0.000005358 21 1 0.000010752 0.000009416 -0.000017657 22 1 -0.000006397 -0.000006200 0.000004940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830113 RMS 0.000171350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362770 RMS 0.000058840 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 10 out of 61 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= -5.77D-05 DEPred=-5.64D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 1.1548D+00 2.3903D-01 Trust test= 1.02D+00 RLast= 7.97D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00592 0.00956 0.01860 0.02061 Eigenvalues --- 0.02182 0.02191 0.02212 0.02224 0.02245 Eigenvalues --- 0.02280 0.02440 0.02504 0.03532 0.03833 Eigenvalues --- 0.04831 0.05271 0.05679 0.08524 0.08670 Eigenvalues --- 0.09082 0.10815 0.15004 0.15713 0.15826 Eigenvalues --- 0.15990 0.16007 0.20128 0.21843 0.22243 Eigenvalues --- 0.22536 0.23646 0.24595 0.25561 0.26568 Eigenvalues --- 0.28045 0.28751 0.29263 0.30974 0.34663 Eigenvalues --- 0.34690 0.34701 0.34717 0.35214 0.35605 Eigenvalues --- 0.35613 0.35657 0.35890 0.37786 0.40464 Eigenvalues --- 0.42645 0.43876 0.46773 0.46857 0.47481 Eigenvalues --- 0.48101 0.50645 0.99426 1.020521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.62532452D-07 EMin= 5.87298527D-04 Quartic linear search produced a step of 0.03401. Iteration 1 RMS(Cart)= 0.00130685 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62945 0.00004 -0.00006 0.00015 0.00009 2.62954 R2 2.62565 -0.00001 0.00000 -0.00002 -0.00002 2.62563 R3 2.04369 -0.00000 0.00003 -0.00002 0.00002 2.04371 R4 2.70548 -0.00011 0.00001 -0.00055 -0.00055 2.70493 R5 2.62936 0.00005 -0.00006 0.00018 0.00012 2.62948 R6 2.65533 -0.00014 -0.00004 -0.00039 -0.00043 2.65490 R7 2.65447 -0.00001 -0.00007 0.00007 -0.00000 2.65447 R8 2.27539 0.00008 -0.00002 0.00014 0.00012 2.27551 R9 2.87266 0.00008 0.00001 0.00030 0.00032 2.87298 R10 2.89147 -0.00008 0.00006 -0.00030 -0.00025 2.89122 R11 2.06148 -0.00001 -0.00000 -0.00003 -0.00004 2.06145 R12 2.06144 -0.00000 -0.00000 0.00002 0.00002 2.06145 R13 2.87300 0.00003 0.00003 0.00008 0.00011 2.87311 R14 2.06144 0.00001 0.00000 0.00005 0.00005 2.06149 R15 2.06137 0.00000 -0.00001 0.00002 0.00001 2.06139 R16 2.27561 0.00001 -0.00001 0.00002 0.00001 2.27562 R17 2.62851 0.00001 0.00001 0.00001 0.00002 2.62853 R18 2.04683 0.00001 -0.00001 0.00005 0.00004 2.04687 R19 2.62844 0.00002 0.00001 0.00005 0.00005 2.62850 R20 2.04716 -0.00001 0.00000 -0.00005 -0.00005 2.04712 R21 2.62577 -0.00001 0.00001 -0.00005 -0.00005 2.62573 R22 2.04683 0.00001 -0.00000 0.00004 0.00004 2.04687 R23 2.04360 -0.00001 0.00003 -0.00002 0.00001 2.04361 A1 2.08648 0.00000 -0.00001 0.00003 0.00002 2.08650 A2 2.09304 -0.00000 -0.00004 0.00001 -0.00003 2.09301 A3 2.10357 -0.00000 0.00006 -0.00004 0.00001 2.10359 A4 2.08907 -0.00000 -0.00006 0.00016 0.00009 2.08916 A5 2.10372 -0.00002 0.00008 -0.00017 -0.00010 2.10361 A6 2.09038 0.00003 0.00001 0.00002 0.00002 2.09040 A7 2.15558 0.00004 -0.00010 0.00036 0.00025 2.15583 A8 2.15748 0.00003 -0.00001 -0.00002 -0.00003 2.15745 A9 1.96999 -0.00006 0.00012 -0.00033 -0.00020 1.96978 A10 2.18318 -0.00002 -0.00005 -0.00003 -0.00008 2.18310 A11 1.88649 0.00006 -0.00006 0.00026 0.00020 1.88669 A12 2.21352 -0.00004 0.00012 -0.00023 -0.00012 2.21340 A13 1.84082 -0.00002 0.00000 -0.00008 -0.00008 1.84074 A14 1.89368 0.00000 0.00004 -0.00004 -0.00001 1.89368 A15 1.89091 0.00000 -0.00000 -0.00010 -0.00010 1.89081 A16 1.98342 -0.00001 -0.00017 0.00035 0.00019 1.98361 A17 1.98316 0.00003 0.00013 -0.00008 0.00005 1.98322 A18 1.86859 -0.00001 0.00000 -0.00006 -0.00006 1.86853 A19 1.84091 -0.00004 0.00001 -0.00012 -0.00011 1.84080 A20 1.98306 0.00000 -0.00020 0.00024 0.00004 1.98310 A21 1.98335 0.00004 0.00017 0.00018 0.00035 1.98370 A22 1.89094 0.00001 0.00002 -0.00008 -0.00007 1.89087 A23 1.89343 0.00001 0.00001 0.00005 0.00006 1.89348 A24 1.86888 -0.00002 0.00001 -0.00028 -0.00027 1.86862 A25 1.88647 0.00006 -0.00007 0.00026 0.00020 1.88667 A26 2.18378 -0.00003 -0.00002 -0.00023 -0.00025 2.18353 A27 2.21294 -0.00003 0.00009 -0.00004 0.00005 2.21299 A28 2.09905 0.00002 -0.00005 0.00014 0.00009 2.09914 A29 2.08645 -0.00002 0.00005 -0.00020 -0.00015 2.08630 A30 2.09768 -0.00000 -0.00000 0.00006 0.00006 2.09774 A31 2.09158 -0.00003 0.00005 -0.00017 -0.00012 2.09145 A32 2.09584 0.00001 -0.00002 0.00006 0.00004 2.09588 A33 2.09577 0.00002 -0.00003 0.00011 0.00008 2.09585 A34 2.09922 0.00003 -0.00004 0.00013 0.00009 2.09931 A35 2.09761 0.00000 -0.00001 0.00009 0.00008 2.09769 A36 2.08636 -0.00003 0.00004 -0.00022 -0.00017 2.08619 A37 2.08630 -0.00000 -0.00002 0.00005 0.00002 2.08632 A38 2.09328 0.00002 -0.00003 0.00014 0.00011 2.09339 A39 2.10352 -0.00002 0.00005 -0.00018 -0.00013 2.10339 D1 3.14134 0.00009 0.00056 0.00025 0.00081 -3.14103 D2 0.00678 -0.00008 -0.00043 -0.00035 -0.00078 0.00599 D3 -0.01477 0.00010 0.00062 0.00058 0.00121 -0.01356 D4 3.13385 -0.00006 -0.00037 -0.00002 -0.00038 3.13346 D5 -0.00835 0.00004 0.00012 0.00066 0.00078 -0.00757 D6 3.13592 0.00002 0.00011 -0.00015 -0.00004 3.13588 D7 -3.13533 0.00003 0.00006 0.00033 0.00039 -3.13495 D8 0.00894 -0.00000 0.00005 -0.00048 -0.00043 0.00850 D9 0.94248 -0.00036 0.00000 0.00000 -0.00000 0.94248 D10 -2.21826 -0.00021 0.00051 0.00087 0.00138 -2.21688 D11 -2.20608 -0.00020 0.00098 0.00059 0.00158 -2.20451 D12 0.91636 -0.00004 0.00150 0.00146 0.00295 0.91932 D13 -0.00005 0.00007 0.00048 -0.00016 0.00032 0.00027 D14 3.12776 0.00008 0.00042 0.00067 0.00110 3.12886 D15 -3.13462 -0.00010 -0.00051 -0.00076 -0.00127 -3.13589 D16 -0.00680 -0.00009 -0.00057 0.00008 -0.00049 -0.00729 D17 -0.01206 0.00009 0.00029 -0.00019 0.00011 -0.01195 D18 3.13005 0.00008 0.00027 -0.00017 0.00010 3.13016 D19 -3.13634 -0.00006 -0.00017 -0.00097 -0.00114 -3.13749 D20 0.00577 -0.00006 -0.00019 -0.00095 -0.00114 0.00462 D21 -3.13604 -0.00008 -0.00038 -0.00043 -0.00081 -3.13685 D22 0.00623 -0.00009 -0.00046 -0.00046 -0.00092 0.00532 D23 -0.01178 0.00006 0.00008 0.00036 0.00044 -0.01133 D24 3.13050 0.00005 0.00000 0.00033 0.00034 3.13083 D25 0.00258 0.00004 0.00021 0.00113 0.00134 0.00392 D26 2.13360 0.00002 0.00004 0.00148 0.00151 2.13512 D27 -2.12666 0.00001 0.00005 0.00133 0.00138 -2.12528 D28 -3.13848 0.00003 0.00019 0.00115 0.00134 -3.13714 D29 -1.00746 0.00001 0.00001 0.00150 0.00151 -1.00595 D30 1.01547 0.00000 0.00003 0.00135 0.00138 1.01684 D31 -0.00907 -0.00000 -0.00016 -0.00089 -0.00105 -0.01012 D32 2.05952 -0.00001 -0.00025 -0.00094 -0.00119 2.05833 D33 -2.08087 -0.00001 -0.00026 -0.00098 -0.00124 -2.08211 D34 -2.08116 0.00001 -0.00011 -0.00098 -0.00109 -2.08226 D35 -0.01257 0.00000 -0.00020 -0.00103 -0.00123 -0.01380 D36 2.13022 0.00000 -0.00022 -0.00107 -0.00128 2.12894 D37 2.05949 0.00001 -0.00009 -0.00112 -0.00120 2.05829 D38 -2.15510 -0.00000 -0.00018 -0.00116 -0.00134 -2.15644 D39 -0.01231 -0.00000 -0.00019 -0.00120 -0.00139 -0.01370 D40 0.01264 -0.00004 0.00006 0.00038 0.00043 0.01308 D41 -3.12964 -0.00002 0.00014 0.00040 0.00054 -3.12910 D42 -2.11654 -0.00002 0.00029 0.00020 0.00049 -2.11605 D43 1.02436 -0.00001 0.00037 0.00023 0.00060 1.02496 D44 2.14350 -0.00001 0.00026 0.00055 0.00081 2.14431 D45 -0.99879 0.00001 0.00034 0.00058 0.00092 -0.99787 D46 0.00323 0.00001 0.00014 -0.00047 -0.00033 0.00289 D47 -3.13795 -0.00001 -0.00001 -0.00025 -0.00026 -3.13821 D48 -3.14106 0.00003 0.00015 0.00034 0.00049 -3.14057 D49 0.00094 0.00002 0.00001 0.00056 0.00057 0.00151 D50 0.00357 -0.00002 -0.00009 -0.00004 -0.00013 0.00344 D51 -3.13894 -0.00002 -0.00016 0.00015 -0.00001 -3.13895 D52 -3.13843 -0.00000 0.00005 -0.00026 -0.00021 -3.13864 D53 0.00224 -0.00001 -0.00002 -0.00007 -0.00009 0.00215 D54 -0.00514 -0.00002 -0.00021 0.00035 0.00014 -0.00500 D55 -3.13287 -0.00003 -0.00016 -0.00049 -0.00065 -3.13352 D56 3.13737 -0.00001 -0.00014 0.00016 0.00002 3.13739 D57 0.00964 -0.00002 -0.00009 -0.00068 -0.00077 0.00887 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004954 0.001800 NO RMS Displacement 0.001307 0.001200 NO Predicted change in Energy=-3.442050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062014 -0.535370 0.106184 2 6 0 0.001802 -0.001365 1.389547 3 7 0 1.244875 -0.007409 2.099195 4 6 0 2.435116 0.532443 1.583763 5 8 0 2.550670 1.043731 0.499696 6 6 0 3.525835 0.353461 2.627628 7 6 0 2.851381 -0.352557 3.805533 8 6 0 1.399711 -0.534648 3.391939 9 8 0 0.522091 -1.040065 4.043436 10 1 0 3.271564 -1.335063 4.025028 11 1 0 2.877485 0.221194 4.732925 12 1 0 4.340481 -0.219305 2.182328 13 1 0 3.925764 1.336968 2.878178 14 6 0 -1.270124 -0.527256 -0.580041 15 6 0 -2.410616 0.002589 0.014357 16 6 0 -2.339844 0.529418 1.299719 17 6 0 -1.134176 0.532232 1.990369 18 1 0 -1.076452 0.934087 2.992707 19 1 0 -3.224905 0.941260 1.769056 20 1 0 -3.351671 0.004523 -0.522228 21 1 0 -1.318389 -0.938155 -1.581071 22 1 0 0.828617 -0.940713 -0.354333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391494 0.000000 3 N 2.441064 1.431386 0.000000 4 C 3.091784 2.498737 1.404914 0.000000 5 O 3.078072 2.894958 2.316978 1.204146 0.000000 6 C 4.474412 3.752006 2.369018 1.520314 2.440392 7 C 4.712375 3.752389 2.368878 2.427502 3.601195 8 C 3.596225 2.499623 1.404686 2.340993 3.490136 9 O 4.012213 2.897020 2.317082 3.490335 4.584258 10 H 5.206688 4.406343 3.094991 3.185435 4.313504 11 H 5.533514 4.415570 3.107122 3.195276 4.324766 12 H 4.877728 4.415895 3.103963 2.133967 2.762233 13 H 5.204995 4.405069 3.098601 2.131854 2.762978 14 C 1.389424 2.402839 3.711303 4.419708 4.269929 15 C 2.411175 2.776856 4.208238 5.121026 5.092533 16 C 2.783308 2.402729 3.711813 4.783402 4.982135 17 C 2.416497 1.391460 2.441914 3.592378 4.007721 18 H 3.394171 2.146584 2.659574 3.804938 4.402628 19 H 3.866453 3.382929 4.581256 5.677791 5.914308 20 H 3.392378 3.860143 5.291525 6.180680 6.079630 21 H 2.141854 3.383053 4.580498 5.125196 4.819447 22 H 1.081482 2.146419 2.657842 2.916718 2.762761 6 7 8 9 10 6 C 0.000000 7 C 1.529970 0.000000 8 C 2.427614 1.520382 0.000000 9 O 3.601236 2.440258 1.204206 0.000000 10 H 2.206466 1.090894 2.131971 2.765314 0.000000 11 H 2.206836 1.090838 2.133859 2.759357 1.754524 12 H 1.090871 2.206800 3.195422 4.326369 2.404796 13 H 1.090873 2.206531 3.185567 4.311972 2.980435 14 C 5.836611 6.020846 4.785886 4.985133 6.518140 15 C 6.495672 6.495211 5.120086 5.091304 7.082512 16 C 6.016684 5.831449 4.415189 4.264028 6.510875 17 C 4.706778 4.467924 3.085971 3.070900 5.199729 18 H 4.653112 4.212364 2.906536 2.748936 5.011983 19 H 6.830457 6.537772 5.118509 4.810243 7.243975 20 H 7.572545 7.571980 6.179567 6.078033 8.144892 21 H 6.545832 6.837061 5.681700 5.918854 7.256277 22 H 4.223975 4.662831 3.811246 4.409558 5.030140 11 12 13 14 15 11 H 0.000000 12 H 2.973204 0.000000 13 H 2.404979 1.754474 0.000000 14 C 6.781626 6.261342 6.513975 0.000000 15 C 7.090606 7.094128 7.080378 1.390959 0.000000 16 C 6.253193 6.779846 6.511644 2.407147 1.390940 17 C 4.869475 5.529333 5.199885 2.783524 2.411316 18 H 4.378378 5.597337 5.019721 3.864914 3.393855 19 H 6.822183 7.665035 7.246986 3.390570 2.150149 20 H 8.152666 8.156833 8.142434 2.149179 1.083287 21 H 7.669158 6.833939 7.249981 1.083156 2.150198 22 H 5.606076 4.391841 5.022876 2.150955 3.393875 16 17 18 19 20 16 C 0.000000 17 C 1.389474 0.000000 18 H 2.150842 1.081434 0.000000 19 H 1.083155 2.141829 2.472494 0.000000 20 H 2.149140 3.392477 4.288995 2.478615 0.000000 21 H 3.390589 3.866672 4.948056 4.288398 2.478714 22 H 3.864753 3.394076 4.283321 4.947894 4.289110 21 22 21 H 0.000000 22 H 2.472757 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6185413 0.6037920 0.4823990 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8131882211 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.42D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000201 0.000060 0.000109 Rot= 1.000000 -0.000070 -0.000016 -0.000040 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893585191 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082893 0.000331421 -0.000136980 2 6 -0.000116241 -0.000679775 0.000111000 3 7 -0.000017588 0.000705904 0.000177935 4 6 0.000028781 -0.000369157 -0.000143053 5 8 0.000027646 0.000016905 -0.000006459 6 6 0.000013095 -0.000002820 0.000013064 7 6 0.000000391 0.000011839 -0.000016214 8 6 -0.000009608 -0.000009458 0.000003580 9 8 0.000014514 -0.000002685 0.000010633 10 1 -0.000003550 -0.000003022 0.000003452 11 1 0.000000249 -0.000003288 0.000000144 12 1 -0.000004440 0.000001235 -0.000003871 13 1 -0.000003444 0.000000814 -0.000001697 14 6 0.000004255 0.000006836 0.000002919 15 6 -0.000007005 -0.000002470 -0.000000944 16 6 0.000007243 -0.000008276 -0.000000713 17 6 0.000001955 0.000008985 -0.000003714 18 1 -0.000003726 -0.000003125 -0.000009105 19 1 -0.000001527 -0.000001337 -0.000001787 20 1 0.000000390 -0.000000714 -0.000001324 21 1 -0.000004845 0.000002045 -0.000000049 22 1 -0.000009437 0.000000144 0.000003181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705904 RMS 0.000141116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344604 RMS 0.000050059 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 10 out of 61 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= -3.47D-07 DEPred=-3.44D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.48D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00059 0.00589 0.00899 0.01857 0.02059 Eigenvalues --- 0.02181 0.02191 0.02212 0.02227 0.02245 Eigenvalues --- 0.02323 0.02440 0.02550 0.03532 0.03833 Eigenvalues --- 0.04831 0.05252 0.05684 0.08403 0.08668 Eigenvalues --- 0.09079 0.10822 0.15185 0.15714 0.15804 Eigenvalues --- 0.15989 0.16000 0.20354 0.21860 0.22117 Eigenvalues --- 0.22517 0.23426 0.24571 0.26145 0.26643 Eigenvalues --- 0.27481 0.28811 0.29268 0.31341 0.34660 Eigenvalues --- 0.34676 0.34701 0.34754 0.35366 0.35605 Eigenvalues --- 0.35613 0.35654 0.35882 0.37414 0.40497 Eigenvalues --- 0.42698 0.43894 0.46788 0.47156 0.47473 Eigenvalues --- 0.47999 0.51455 0.99287 1.019881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.34135145D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08081 -0.08081 Iteration 1 RMS(Cart)= 0.00019859 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62954 -0.00000 0.00001 -0.00003 -0.00002 2.62952 R2 2.62563 0.00000 -0.00000 0.00000 -0.00000 2.62563 R3 2.04371 -0.00001 0.00000 -0.00001 -0.00001 2.04369 R4 2.70493 0.00006 -0.00004 0.00018 0.00014 2.70506 R5 2.62948 -0.00000 0.00001 -0.00003 -0.00002 2.62946 R6 2.65490 -0.00002 -0.00003 -0.00006 -0.00009 2.65481 R7 2.65447 0.00002 -0.00000 0.00003 0.00003 2.65450 R8 2.27551 0.00002 0.00001 0.00001 0.00002 2.27553 R9 2.87298 0.00000 0.00003 0.00002 0.00005 2.87303 R10 2.89122 -0.00001 -0.00002 -0.00003 -0.00005 2.89118 R11 2.06145 -0.00000 -0.00000 -0.00001 -0.00001 2.06144 R12 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R13 2.87311 -0.00001 0.00001 -0.00002 -0.00001 2.87310 R14 2.06149 0.00000 0.00000 0.00001 0.00001 2.06150 R15 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06138 R16 2.27562 -0.00000 0.00000 -0.00001 -0.00001 2.27561 R17 2.62853 -0.00001 0.00000 -0.00001 -0.00001 2.62852 R18 2.04687 -0.00000 0.00000 -0.00000 -0.00000 2.04687 R19 2.62850 -0.00001 0.00000 -0.00001 -0.00001 2.62849 R20 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R21 2.62573 0.00000 -0.00000 0.00001 0.00000 2.62573 R22 2.04687 -0.00000 0.00000 -0.00000 -0.00000 2.04687 R23 2.04361 -0.00001 0.00000 -0.00002 -0.00001 2.04360 A1 2.08650 0.00001 0.00000 0.00001 0.00001 2.08651 A2 2.09301 -0.00000 -0.00000 -0.00000 -0.00001 2.09300 A3 2.10359 -0.00001 0.00000 -0.00000 -0.00000 2.10359 A4 2.08916 -0.00000 0.00001 -0.00003 -0.00002 2.08914 A5 2.10361 -0.00001 -0.00001 0.00000 -0.00000 2.10361 A6 2.09040 0.00002 0.00000 0.00003 0.00003 2.09043 A7 2.15583 0.00001 0.00002 0.00001 0.00003 2.15586 A8 2.15745 -0.00000 -0.00000 -0.00003 -0.00004 2.15742 A9 1.96978 -0.00000 -0.00002 0.00003 0.00001 1.96980 A10 2.18310 0.00003 -0.00001 0.00011 0.00010 2.18320 A11 1.88669 0.00000 0.00002 -0.00001 0.00000 1.88669 A12 2.21340 -0.00003 -0.00001 -0.00010 -0.00011 2.21330 A13 1.84074 0.00000 -0.00001 -0.00001 -0.00001 1.84073 A14 1.89368 -0.00000 -0.00000 -0.00004 -0.00004 1.89364 A15 1.89081 -0.00000 -0.00001 -0.00003 -0.00004 1.89077 A16 1.98361 -0.00001 0.00002 0.00003 0.00005 1.98365 A17 1.98322 0.00002 0.00000 0.00000 0.00001 1.98322 A18 1.86853 0.00000 -0.00001 0.00004 0.00003 1.86856 A19 1.84080 0.00000 -0.00001 0.00002 0.00001 1.84082 A20 1.98310 -0.00001 0.00000 0.00004 0.00004 1.98314 A21 1.98370 0.00002 0.00003 0.00000 0.00003 1.98372 A22 1.89087 -0.00000 -0.00001 -0.00005 -0.00006 1.89081 A23 1.89348 -0.00000 0.00000 0.00000 0.00001 1.89349 A24 1.86862 -0.00000 -0.00002 -0.00001 -0.00004 1.86858 A25 1.88667 -0.00000 0.00002 -0.00003 -0.00002 1.88665 A26 2.18353 0.00002 -0.00002 0.00006 0.00004 2.18357 A27 2.21299 -0.00002 0.00000 -0.00003 -0.00003 2.21296 A28 2.09914 0.00000 0.00001 -0.00000 0.00001 2.09915 A29 2.08630 0.00000 -0.00001 0.00004 0.00003 2.08633 A30 2.09774 -0.00001 0.00001 -0.00004 -0.00003 2.09771 A31 2.09145 -0.00001 -0.00001 -0.00001 -0.00002 2.09143 A32 2.09588 0.00000 0.00000 -0.00000 -0.00000 2.09588 A33 2.09585 0.00001 0.00001 0.00002 0.00002 2.09587 A34 2.09931 0.00001 0.00001 0.00001 0.00002 2.09932 A35 2.09769 -0.00001 0.00001 -0.00003 -0.00002 2.09767 A36 2.08619 0.00000 -0.00001 0.00002 0.00001 2.08619 A37 2.08632 0.00000 0.00000 -0.00001 -0.00001 2.08632 A38 2.09339 0.00000 0.00001 0.00001 0.00002 2.09341 A39 2.10339 -0.00000 -0.00001 -0.00000 -0.00001 2.10338 D1 -3.14103 0.00007 0.00007 -0.00002 0.00005 -3.14098 D2 0.00599 -0.00006 -0.00006 0.00002 -0.00004 0.00595 D3 -0.01356 0.00008 0.00010 -0.00003 0.00007 -0.01350 D4 3.13346 -0.00005 -0.00003 0.00001 -0.00002 3.13344 D5 -0.00757 0.00002 0.00006 -0.00014 -0.00007 -0.00764 D6 3.13588 0.00002 -0.00000 -0.00001 -0.00001 3.13587 D7 -3.13495 0.00001 0.00003 -0.00012 -0.00009 -3.13504 D8 0.00850 0.00001 -0.00004 0.00001 -0.00003 0.00848 D9 0.94248 -0.00034 -0.00000 0.00000 -0.00000 0.94248 D10 -2.21688 -0.00020 0.00011 0.00025 0.00036 -2.21652 D11 -2.20451 -0.00022 0.00013 -0.00004 0.00009 -2.20442 D12 0.91932 -0.00007 0.00024 0.00021 0.00045 0.91977 D13 0.00027 0.00006 0.00003 0.00011 0.00014 0.00041 D14 3.12886 0.00005 0.00009 -0.00003 0.00006 3.12892 D15 -3.13589 -0.00007 -0.00010 0.00015 0.00005 -3.13584 D16 -0.00729 -0.00008 -0.00004 0.00001 -0.00003 -0.00733 D17 -0.01195 0.00009 0.00001 0.00030 0.00031 -0.01165 D18 3.13016 0.00008 0.00001 0.00023 0.00024 3.13039 D19 -3.13749 -0.00005 -0.00009 0.00007 -0.00002 -3.13750 D20 0.00462 -0.00006 -0.00009 0.00000 -0.00009 0.00453 D21 -3.13685 -0.00008 -0.00007 -0.00021 -0.00028 -3.13712 D22 0.00532 -0.00008 -0.00007 -0.00019 -0.00026 0.00506 D23 -0.01133 0.00006 0.00004 0.00001 0.00005 -0.01128 D24 3.13083 0.00005 0.00003 0.00004 0.00006 3.13090 D25 0.00392 0.00003 0.00011 -0.00002 0.00009 0.00401 D26 2.13512 0.00001 0.00012 -0.00000 0.00012 2.13523 D27 -2.12528 0.00001 0.00011 0.00000 0.00011 -2.12516 D28 -3.13714 0.00002 0.00011 -0.00009 0.00002 -3.13712 D29 -1.00595 0.00000 0.00012 -0.00008 0.00005 -1.00590 D30 1.01684 0.00000 0.00011 -0.00007 0.00004 1.01689 D31 -0.01012 -0.00000 -0.00009 0.00002 -0.00006 -0.01018 D32 2.05833 -0.00001 -0.00010 -0.00001 -0.00010 2.05823 D33 -2.08211 -0.00001 -0.00010 0.00000 -0.00010 -2.08221 D34 -2.08226 0.00001 -0.00009 0.00006 -0.00003 -2.08229 D35 -0.01380 0.00000 -0.00010 0.00003 -0.00007 -0.01388 D36 2.12894 0.00000 -0.00010 0.00004 -0.00007 2.12887 D37 2.05829 0.00001 -0.00010 -0.00002 -0.00012 2.05817 D38 -2.15644 -0.00000 -0.00011 -0.00005 -0.00016 -2.15660 D39 -0.01370 -0.00000 -0.00011 -0.00004 -0.00015 -0.01385 D40 0.01308 -0.00003 0.00003 -0.00002 0.00001 0.01309 D41 -3.12910 -0.00002 0.00004 -0.00005 -0.00000 -3.12911 D42 -2.11605 -0.00002 0.00004 -0.00005 -0.00001 -2.11606 D43 1.02496 -0.00001 0.00005 -0.00008 -0.00003 1.02493 D44 2.14431 -0.00001 0.00007 -0.00001 0.00006 2.14436 D45 -0.99787 -0.00000 0.00007 -0.00003 0.00004 -0.99783 D46 0.00289 0.00001 -0.00003 0.00011 0.00009 0.00298 D47 -3.13821 -0.00000 -0.00002 0.00008 0.00006 -3.13815 D48 -3.14057 0.00002 0.00004 -0.00002 0.00002 -3.14055 D49 0.00151 0.00000 0.00005 -0.00005 -0.00000 0.00151 D50 0.00344 -0.00001 -0.00001 0.00003 0.00002 0.00346 D51 -3.13895 -0.00002 -0.00000 -0.00005 -0.00005 -3.13901 D52 -3.13864 0.00001 -0.00002 0.00006 0.00004 -3.13860 D53 0.00215 -0.00000 -0.00001 -0.00002 -0.00003 0.00212 D54 -0.00500 -0.00003 0.00001 -0.00014 -0.00013 -0.00513 D55 -3.13352 -0.00002 -0.00005 0.00001 -0.00005 -3.13356 D56 3.13739 -0.00002 0.00000 -0.00006 -0.00006 3.13733 D57 0.00887 -0.00001 -0.00006 0.00008 0.00002 0.00889 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.748776D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4314 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.3915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4047 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2041 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5203 -DE/DX = 0.0 ! ! R10 R(6,7) 1.53 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5204 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2042 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5477 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.9205 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.5268 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.5282 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.771 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.5201 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6129 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.8602 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.0821 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.0993 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.8185 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4666 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4997 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3354 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6523 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.63 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0586 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4702 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6233 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6574 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3387 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4885 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0639 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.0982 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.1069 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.7948 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.2719 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.5362 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1918 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.8315 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0853 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0832 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2814 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1889 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.5296 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5375 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.9426 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.5156 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.9679 -DE/DX = 0.0001 ! ! D2 D(14,1,2,17) 0.3435 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.7772 -DE/DX = 0.0001 ! ! D4 D(22,1,2,17) 179.5342 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.4336 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.6729 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.6193 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.4872 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 54.0001 -DE/DX = -0.0003 ! ! D10 D(1,2,3,8) -127.0179 -DE/DX = -0.0002 ! ! D11 D(17,2,3,4) -126.3088 -DE/DX = -0.0002 ! ! D12 D(17,2,3,8) 52.6731 -DE/DX = -0.0001 ! ! D13 D(1,2,17,16) 0.0154 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.2705 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.673 -DE/DX = -0.0001 ! ! D16 D(3,2,17,18) -0.4179 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) -0.6848 -DE/DX = 0.0001 ! ! D18 D(2,3,4,6) 179.3448 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) -179.7647 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 0.2649 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.7281 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) 0.3047 -DE/DX = -0.0001 ! ! D23 D(4,3,8,7) -0.6492 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 179.3836 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.2247 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.3331 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.7693 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.745 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.6367 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.2609 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.58 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 117.9338 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.2962 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.3047 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.7908 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 121.9792 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 117.9311 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.555 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.785 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.7492 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.2844 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.2407 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.7257 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.8596 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.1739 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1657 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.8063 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9415 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0864 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.1972 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8488 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8308 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1232 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.2867 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.5375 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.759 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.5083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01635541 RMS(Int)= 0.00737108 Iteration 2 RMS(Cart)= 0.00017604 RMS(Int)= 0.00737047 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00737047 Iteration 1 RMS(Cart)= 0.00966575 RMS(Int)= 0.00434501 Iteration 2 RMS(Cart)= 0.00570677 RMS(Int)= 0.00484221 Iteration 3 RMS(Cart)= 0.00336694 RMS(Int)= 0.00551546 Iteration 4 RMS(Cart)= 0.00198566 RMS(Int)= 0.00600152 Iteration 5 RMS(Cart)= 0.00117077 RMS(Int)= 0.00631148 Iteration 6 RMS(Cart)= 0.00069021 RMS(Int)= 0.00650107 Iteration 7 RMS(Cart)= 0.00040687 RMS(Int)= 0.00661499 Iteration 8 RMS(Cart)= 0.00023983 RMS(Int)= 0.00668285 Iteration 9 RMS(Cart)= 0.00014137 RMS(Int)= 0.00672309 Iteration 10 RMS(Cart)= 0.00008333 RMS(Int)= 0.00674689 Iteration 11 RMS(Cart)= 0.00004911 RMS(Int)= 0.00676094 Iteration 12 RMS(Cart)= 0.00002895 RMS(Int)= 0.00676924 Iteration 13 RMS(Cart)= 0.00001706 RMS(Int)= 0.00677413 Iteration 14 RMS(Cart)= 0.00001006 RMS(Int)= 0.00677701 Iteration 15 RMS(Cart)= 0.00000593 RMS(Int)= 0.00677871 Iteration 16 RMS(Cart)= 0.00000349 RMS(Int)= 0.00677971 Iteration 17 RMS(Cart)= 0.00000206 RMS(Int)= 0.00678031 Iteration 18 RMS(Cart)= 0.00000121 RMS(Int)= 0.00678065 Iteration 19 RMS(Cart)= 0.00000072 RMS(Int)= 0.00678086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073578 -0.568734 0.109848 2 6 0 0.011512 0.009705 1.372754 3 7 0 1.254277 -0.016838 2.082644 4 6 0 2.436961 0.567066 1.598297 5 8 0 2.551405 1.116911 0.533060 6 6 0 3.522303 0.375556 2.645493 7 6 0 2.850095 -0.374211 3.797205 8 6 0 1.404804 -0.566967 3.366526 9 8 0 0.528690 -1.098410 3.999130 10 1 0 3.282071 -1.355687 3.997719 11 1 0 2.860318 0.178204 4.737810 12 1 0 4.351744 -0.166319 2.188869 13 1 0 3.900621 1.358010 2.931530 14 6 0 -1.287164 -0.562742 -0.566695 15 6 0 -2.414628 0.001476 0.020761 16 6 0 -2.326066 0.561010 1.291053 17 6 0 -1.114659 0.566135 1.971565 18 1 0 -1.044493 0.989604 2.964187 19 1 0 -3.202191 0.994805 1.757425 20 1 0 -3.360319 0.000677 -0.507620 21 1 0 -1.350448 -1.004310 -1.553792 22 1 0 0.805949 -1.004941 -0.343854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391677 0.000000 3 N 2.441252 1.431472 0.000000 4 C 3.131825 2.498864 1.405089 0.000000 5 O 3.148181 2.895176 2.317140 1.204224 0.000000 6 C 4.500171 3.752248 2.369539 1.520284 2.440209 7 C 4.709810 3.752720 2.369403 2.427319 3.601014 8 C 3.576531 2.499788 1.404868 2.340515 3.489795 9 O 3.971121 2.897109 2.317152 3.489886 4.583957 10 H 5.195693 4.410362 3.093862 3.188795 4.318735 11 H 5.530253 4.412220 3.109231 3.191706 4.319319 12 H 4.905889 4.419801 3.102891 2.133782 2.762173 13 H 5.241039 4.401463 3.100637 2.131995 2.762457 14 C 1.389437 2.403272 3.711593 4.453398 4.331893 15 C 2.411138 2.777428 4.208629 5.132876 5.115479 16 C 2.783033 2.403099 3.712059 4.772930 4.967223 17 C 2.416148 1.391564 2.442141 3.571181 3.976515 18 H 3.393869 2.146627 2.659772 3.763604 4.342472 19 H 3.866185 3.383236 4.581407 5.657589 5.883693 20 H 3.392368 3.860717 5.291906 6.193879 6.105528 21 H 2.141920 3.383465 4.580760 5.171978 4.907035 22 H 1.081522 2.146481 2.658052 2.983849 2.884068 6 7 8 9 10 6 C 0.000000 7 C 1.529855 0.000000 8 C 2.427353 1.520364 0.000000 9 O 3.600921 2.440115 1.204240 0.000000 10 H 2.209848 1.090919 2.131810 2.765375 0.000000 11 H 2.203398 1.090873 2.134062 2.758964 1.754546 12 H 1.090919 2.210184 3.198727 4.331464 2.414691 13 H 1.090943 2.203085 3.181802 4.306238 2.980522 14 C 5.859140 6.016317 4.766228 4.942774 6.506961 15 C 6.502023 6.489991 5.109337 5.069545 7.078874 16 C 6.006024 5.826498 4.415802 4.270478 6.515441 17 C 4.689554 4.465029 3.094758 3.095533 5.208640 18 H 4.618901 4.209718 2.929820 2.811728 5.028691 19 H 6.811091 6.531851 5.123743 4.829727 7.251854 20 H 7.579786 7.565799 6.167465 6.053361 8.139973 21 H 6.578885 6.831893 5.656166 5.863016 7.238990 22 H 4.268554 4.660979 3.783830 4.352829 5.010336 11 12 13 14 15 11 H 0.000000 12 H 2.973238 0.000000 13 H 2.395165 1.754604 0.000000 14 C 6.774096 6.288685 6.545225 0.000000 15 C 7.078618 7.107224 7.084852 1.390906 0.000000 16 C 6.239010 6.777037 6.488298 2.406941 1.390887 17 C 4.858296 5.519535 5.167362 2.783322 2.411306 18 H 4.364821 5.572849 4.958926 3.864685 3.393733 19 H 6.804671 7.654821 7.208355 3.390401 2.150108 20 H 8.138942 8.171589 8.148089 2.149164 1.083291 21 H 7.662450 6.872026 7.298794 1.083212 2.150185 22 H 5.607457 4.437414 5.088091 2.150887 3.393807 16 17 18 19 20 16 C 0.000000 17 C 1.389471 0.000000 18 H 2.150697 1.081456 0.000000 19 H 1.083179 2.141823 2.472238 0.000000 20 H 2.149158 3.392505 4.288877 2.478654 0.000000 21 H 3.390457 3.866528 4.947871 4.288306 2.478720 22 H 3.864536 3.393844 4.283162 4.947681 4.289041 21 22 21 H 0.000000 22 H 2.472650 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188227 0.5996184 0.4849299 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.4728034143 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.35D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005021 0.031897 -0.006296 Rot= 0.999980 -0.005556 0.000244 -0.002866 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893386050 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334897 0.001759675 -0.000260393 2 6 -0.001380500 -0.004163584 0.001043231 3 7 0.000731883 0.002959843 0.000869838 4 6 0.000087793 -0.000659095 -0.000951414 5 8 -0.000387280 -0.000138472 0.000146177 6 6 0.000050281 0.000130466 0.000045602 7 6 -0.000023115 0.000145624 0.000052698 8 6 -0.000486217 -0.000618837 -0.000094847 9 8 0.000039819 0.000185631 -0.000103824 10 1 0.000201053 0.000078344 -0.000227337 11 1 -0.000197854 -0.000244242 0.000127396 12 1 -0.000072475 -0.000191600 0.000232292 13 1 0.000072479 0.000021858 -0.000312215 14 6 0.000121125 0.000030409 -0.000273985 15 6 0.000051935 -0.000140846 0.000170569 16 6 -0.000091590 0.000170724 0.000008478 17 6 0.000628424 0.000629759 -0.000617964 18 1 0.000063608 0.000128440 0.000102580 19 1 -0.000002979 -0.000029790 -0.000011672 20 1 0.000019290 0.000020630 0.000001069 21 1 -0.000029511 0.000006329 0.000029540 22 1 0.000268935 -0.000081266 0.000024179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163584 RMS 0.000756767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200383 RMS 0.000271803 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00059 0.00592 0.00908 0.01861 0.02059 Eigenvalues --- 0.02181 0.02191 0.02212 0.02227 0.02245 Eigenvalues --- 0.02324 0.02441 0.02550 0.03533 0.03835 Eigenvalues --- 0.04832 0.05251 0.05684 0.08403 0.08665 Eigenvalues --- 0.09082 0.10821 0.15182 0.15714 0.15805 Eigenvalues --- 0.15989 0.15999 0.20347 0.21856 0.22117 Eigenvalues --- 0.22517 0.23422 0.24504 0.26128 0.26610 Eigenvalues --- 0.27465 0.28806 0.29266 0.31335 0.34660 Eigenvalues --- 0.34676 0.34701 0.34754 0.35365 0.35605 Eigenvalues --- 0.35613 0.35654 0.35882 0.37413 0.40485 Eigenvalues --- 0.42696 0.43877 0.46785 0.47154 0.47473 Eigenvalues --- 0.47986 0.51420 0.99287 1.019881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27408557D-04 EMin= 5.87851574D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01980185 RMS(Int)= 0.00013654 Iteration 2 RMS(Cart)= 0.00027793 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002862 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000256 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62989 -0.00048 0.00000 -0.00186 -0.00184 2.62804 R2 2.62566 -0.00005 0.00000 0.00008 0.00008 2.62574 R3 2.04378 0.00024 0.00000 0.00080 0.00080 2.04458 R4 2.70509 -0.00012 0.00000 0.00099 0.00099 2.70607 R5 2.62967 -0.00047 0.00000 -0.00164 -0.00162 2.62805 R6 2.65523 -0.00052 0.00000 -0.00233 -0.00232 2.65291 R7 2.65482 -0.00029 0.00000 -0.00172 -0.00171 2.65311 R8 2.27565 -0.00023 0.00000 -0.00022 -0.00022 2.27543 R9 2.87292 0.00004 0.00000 0.00118 0.00118 2.87410 R10 2.89101 0.00026 0.00000 0.00115 0.00114 2.89214 R11 2.06154 -0.00006 0.00000 -0.00020 -0.00020 2.06134 R12 2.06158 -0.00004 0.00000 -0.00014 -0.00014 2.06145 R13 2.87307 0.00008 0.00000 0.00080 0.00080 2.87387 R14 2.06154 -0.00003 0.00000 0.00009 0.00009 2.06163 R15 2.06145 -0.00002 0.00000 -0.00018 -0.00018 2.06127 R16 2.27568 -0.00017 0.00000 -0.00028 -0.00028 2.27541 R17 2.62843 0.00008 0.00000 0.00026 0.00025 2.62868 R18 2.04697 -0.00003 0.00000 -0.00015 -0.00015 2.04682 R19 2.62839 0.00006 0.00000 0.00028 0.00026 2.62866 R20 2.04712 -0.00002 0.00000 -0.00000 -0.00000 2.04712 R21 2.62572 0.00002 0.00000 0.00012 0.00012 2.62584 R22 2.04691 -0.00001 0.00000 -0.00009 -0.00009 2.04682 R23 2.04366 0.00015 0.00000 0.00078 0.00078 2.04443 A1 2.08688 0.00000 0.00000 -0.00039 -0.00037 2.08651 A2 2.09278 -0.00015 0.00000 -0.00111 -0.00113 2.09166 A3 2.10340 0.00014 0.00000 0.00156 0.00154 2.10495 A4 2.08910 -0.00044 0.00000 -0.00087 -0.00104 2.08806 A5 2.10275 0.00034 0.00000 0.00217 0.00206 2.10480 A6 2.09049 0.00014 0.00000 -0.00005 -0.00022 2.09026 A7 2.15568 -0.00069 0.00000 -0.00141 -0.00149 2.15418 A8 2.15735 0.00008 0.00000 -0.00137 -0.00145 2.15590 A9 1.96879 0.00063 0.00000 0.00383 0.00379 1.97258 A10 2.18299 -0.00030 0.00000 -0.00047 -0.00047 2.18251 A11 1.88716 -0.00023 0.00000 -0.00182 -0.00181 1.88536 A12 2.21303 0.00054 0.00000 0.00229 0.00229 2.21532 A13 1.84067 -0.00007 0.00000 -0.00009 -0.00010 1.84056 A14 1.89341 0.00019 0.00000 0.00049 0.00049 1.89390 A15 1.89097 -0.00015 0.00000 -0.00029 -0.00029 1.89068 A16 1.98860 -0.00030 0.00000 -0.00450 -0.00450 1.98410 A17 1.97832 0.00034 0.00000 0.00426 0.00426 1.98258 A18 1.86858 -0.00001 0.00000 0.00017 0.00017 1.86875 A19 1.84064 0.00005 0.00000 0.00028 0.00027 1.84091 A20 1.98811 -0.00033 0.00000 -0.00540 -0.00539 1.98272 A21 1.97885 0.00032 0.00000 0.00521 0.00521 1.98406 A22 1.89065 0.00014 0.00000 0.00004 0.00003 1.89068 A23 1.89374 -0.00020 0.00000 0.00012 0.00011 1.89386 A24 1.86858 0.00001 0.00000 -0.00022 -0.00021 1.86837 A25 1.88713 -0.00038 0.00000 -0.00205 -0.00204 1.88510 A26 2.18332 0.00010 0.00000 -0.00045 -0.00046 2.18286 A27 2.21273 0.00029 0.00000 0.00251 0.00250 2.21523 A28 2.09914 -0.00019 0.00000 -0.00109 -0.00109 2.09805 A29 2.08631 0.00013 0.00000 0.00134 0.00135 2.08766 A30 2.09773 0.00007 0.00000 -0.00025 -0.00025 2.09747 A31 2.09129 0.00008 0.00000 0.00117 0.00114 2.09243 A32 2.09593 -0.00004 0.00000 -0.00063 -0.00062 2.09531 A33 2.09595 -0.00004 0.00000 -0.00052 -0.00051 2.09544 A34 2.09936 -0.00012 0.00000 -0.00091 -0.00092 2.09845 A35 2.09767 0.00004 0.00000 -0.00023 -0.00023 2.09745 A36 2.08615 0.00008 0.00000 0.00114 0.00114 2.08729 A37 2.08673 -0.00010 0.00000 -0.00067 -0.00064 2.08608 A38 2.09328 0.00001 0.00000 -0.00059 -0.00060 2.09268 A39 2.10313 0.00009 0.00000 0.00124 0.00123 2.10436 D1 3.12146 0.00055 0.00000 0.01786 0.01787 3.13933 D2 0.02436 -0.00046 0.00000 -0.01491 -0.01492 0.00943 D3 -0.03671 0.00061 0.00000 0.02135 0.02135 -0.01536 D4 -3.13381 -0.00040 0.00000 -0.01142 -0.01144 3.13793 D5 -0.01493 0.00015 0.00000 0.00490 0.00490 -0.01004 D6 3.13097 0.00013 0.00000 0.00376 0.00376 3.13472 D7 -3.13985 0.00010 0.00000 0.00142 0.00141 -3.13844 D8 0.00605 0.00007 0.00000 0.00027 0.00027 0.00632 D9 1.04719 -0.00120 0.00000 0.00000 0.00001 1.04720 D10 -2.15482 -0.00056 0.00000 0.02321 0.02320 -2.13162 D11 -2.13857 -0.00019 0.00000 0.03259 0.03258 -2.10599 D12 0.94260 0.00045 0.00000 0.05581 0.05577 0.99837 D13 -0.01799 0.00047 0.00000 0.01601 0.01603 -0.00197 D14 3.11298 0.00045 0.00000 0.01493 0.01495 3.12793 D15 -3.11506 -0.00052 0.00000 -0.01676 -0.01679 -3.13185 D16 0.01591 -0.00055 0.00000 -0.01784 -0.01786 -0.00195 D17 -0.03619 0.00029 0.00000 0.01437 0.01438 -0.02181 D18 3.10825 0.00030 0.00000 0.01256 0.01258 3.12083 D19 -3.12320 -0.00028 0.00000 -0.00646 -0.00648 -3.12968 D20 0.02124 -0.00027 0.00000 -0.00826 -0.00828 0.01295 D21 -3.11494 -0.00027 0.00000 -0.01501 -0.01503 -3.12997 D22 0.02963 -0.00029 0.00000 -0.01746 -0.01747 0.01216 D23 -0.02799 0.00027 0.00000 0.00584 0.00585 -0.02213 D24 3.11658 0.00025 0.00000 0.00339 0.00341 3.12000 D25 -0.00558 0.00016 0.00000 0.00716 0.00716 0.00158 D26 2.13134 -0.00014 0.00000 0.00204 0.00204 2.13338 D27 -2.12904 -0.00013 0.00000 0.00235 0.00235 -2.12670 D28 3.13892 0.00017 0.00000 0.00533 0.00532 -3.13894 D29 -1.00735 -0.00012 0.00000 0.00020 0.00020 -1.00715 D30 1.01545 -0.00012 0.00000 0.00051 0.00051 1.01596 D31 -0.01018 0.00000 0.00000 -0.00367 -0.00368 -0.01386 D32 2.06067 0.00003 0.00000 -0.00646 -0.00645 2.05422 D33 -2.07971 0.00003 0.00000 -0.00687 -0.00687 -2.08658 D34 -2.08473 -0.00002 0.00000 -0.00170 -0.00170 -2.08643 D35 -0.01387 0.00001 0.00000 -0.00448 -0.00448 -0.01835 D36 2.12893 0.00001 0.00000 -0.00489 -0.00489 2.12404 D37 2.05568 -0.00003 0.00000 -0.00176 -0.00176 2.05392 D38 -2.15665 -0.00001 0.00000 -0.00454 -0.00454 -2.16118 D39 -0.01384 -0.00000 0.00000 -0.00495 -0.00495 -0.01879 D40 0.02268 -0.00017 0.00000 -0.00101 -0.00101 0.02167 D41 -3.12195 -0.00014 0.00000 0.00148 0.00148 -3.12047 D42 -2.11215 0.00012 0.00000 0.00519 0.00519 -2.10696 D43 1.02640 0.00014 0.00000 0.00768 0.00768 1.03409 D44 2.14823 0.00014 0.00000 0.00537 0.00537 2.15360 D45 -0.99640 0.00016 0.00000 0.00786 0.00786 -0.98855 D46 -0.00069 0.00015 0.00000 0.00393 0.00392 0.00323 D47 -3.13695 -0.00002 0.00000 -0.00036 -0.00035 -3.13730 D48 3.13656 0.00017 0.00000 0.00508 0.00508 -3.14155 D49 0.00031 0.00000 0.00000 0.00080 0.00080 0.00110 D50 0.00713 -0.00014 0.00000 -0.00282 -0.00282 0.00431 D51 -3.13293 -0.00018 0.00000 -0.00534 -0.00533 -3.13826 D52 -3.13981 0.00003 0.00000 0.00146 0.00146 -3.13834 D53 0.00333 -0.00001 0.00000 -0.00106 -0.00106 0.00227 D54 0.00216 -0.00017 0.00000 -0.00710 -0.00710 -0.00493 D55 -3.12874 -0.00015 0.00000 -0.00601 -0.00600 -3.13475 D56 -3.14096 -0.00013 0.00000 -0.00460 -0.00459 3.13764 D57 0.01132 -0.00011 0.00000 -0.00350 -0.00350 0.00782 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.061108 0.001800 NO RMS Displacement 0.019864 0.001200 NO Predicted change in Energy=-6.433959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074858 -0.585595 0.125356 2 6 0 0.004432 -0.002255 1.385308 3 7 0 1.248672 -0.014023 2.094062 4 6 0 2.422826 0.580211 1.605115 5 8 0 2.524518 1.139489 0.543633 6 6 0 3.516116 0.386972 2.644602 7 6 0 2.857520 -0.384457 3.790658 8 6 0 1.410264 -0.582526 3.367563 9 8 0 0.540729 -1.127816 3.997172 10 1 0 3.300419 -1.365568 3.968068 11 1 0 2.870275 0.148957 4.742026 12 1 0 4.346763 -0.144968 2.178829 13 1 0 3.888848 1.369567 2.937134 14 6 0 -1.283756 -0.575519 -0.559565 15 6 0 -2.409749 0.003549 0.016456 16 6 0 -2.324105 0.577708 1.280561 17 6 0 -1.116449 0.579403 1.967853 18 1 0 -1.045123 1.018802 2.953895 19 1 0 -3.198679 1.027142 1.734768 20 1 0 -3.351937 0.006456 -0.518140 21 1 0 -1.345143 -1.023877 -1.543628 22 1 0 0.805618 -1.031653 -0.317810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390701 0.000000 3 N 2.440129 1.431993 0.000000 4 C 3.128453 2.497241 1.403860 0.000000 5 O 3.147638 2.891856 2.315643 1.204108 0.000000 6 C 4.493059 3.750899 2.367529 1.520907 2.442052 7 C 4.698270 3.751253 2.367288 2.428198 3.602288 8 C 3.566161 2.498482 1.403963 2.341680 3.490197 9 O 3.957766 2.894190 2.315933 3.490213 4.582905 10 H 5.173712 4.403726 3.090023 3.184302 4.313246 11 H 5.525126 4.416275 3.109320 3.197875 4.327495 12 H 4.895062 4.416546 3.102015 2.134611 2.764828 13 H 5.238294 4.402130 3.097680 2.132270 2.764630 14 C 1.389479 2.402205 3.710823 4.445257 4.319867 15 C 2.410532 2.775258 4.207232 5.119586 5.090704 16 C 2.783323 2.401960 3.711693 4.758014 4.936375 17 C 2.415974 1.390705 2.441696 3.557816 3.949524 18 H 3.393544 2.145831 2.658484 3.746764 4.308859 19 H 3.866444 3.382559 4.581708 5.640735 5.846915 20 H 3.391733 3.858549 5.290522 6.179425 6.078145 21 H 2.142714 3.382858 4.580444 5.165779 4.900110 22 H 1.081943 2.145266 2.654995 2.985148 2.900096 6 7 8 9 10 6 C 0.000000 7 C 1.530456 0.000000 8 C 2.428417 1.520786 0.000000 9 O 3.602354 2.441874 1.204093 0.000000 10 H 2.206691 1.090969 2.132240 2.770065 0.000000 11 H 2.207476 1.090777 2.134443 2.758938 1.754372 12 H 1.090816 2.207531 3.198057 4.331080 2.405427 13 H 1.090870 2.206523 3.184229 4.309350 2.981617 14 C 5.850799 6.009253 4.762366 4.939396 6.491403 15 C 6.493846 6.491477 5.115261 5.082461 7.077834 16 C 6.000430 5.837430 4.432520 4.300705 6.529494 17 C 4.685688 4.477061 3.113446 3.127135 5.224222 18 H 4.615167 4.230831 2.960456 2.865541 5.059398 19 H 6.806327 6.549569 5.147758 4.872935 7.276742 20 H 7.570857 7.568085 6.174475 6.068563 8.140169 21 H 6.569901 6.820985 5.648615 5.853869 7.216425 22 H 4.258542 4.637745 3.761554 4.324174 4.970341 11 12 13 14 15 11 H 0.000000 12 H 2.972606 0.000000 13 H 2.405206 1.754574 0.000000 14 C 6.774047 6.275900 6.539579 0.000000 15 C 7.087370 7.095658 7.075923 1.391036 0.000000 16 C 6.256768 6.769758 6.478584 2.407971 1.391026 17 C 4.875991 5.515062 5.159153 2.783825 2.410847 18 H 4.391399 5.570235 4.946452 3.865645 3.394332 19 H 6.829862 7.648838 7.196943 3.391080 2.150058 20 H 8.148961 8.158832 8.137933 2.148902 1.083291 21 H 7.658638 6.857620 7.293865 1.083131 2.150082 22 H 5.590939 4.422570 5.085944 2.152205 3.394401 16 17 18 19 20 16 C 0.000000 17 C 1.389534 0.000000 18 H 2.151838 1.081867 0.000000 19 H 1.083133 2.142541 2.474701 0.000000 20 H 2.148975 3.392025 4.289669 2.478081 0.000000 21 H 3.391089 3.866951 4.948764 4.288375 2.477990 22 H 3.865229 3.393243 4.281783 4.948344 4.289879 21 22 21 H 0.000000 22 H 2.475573 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188707 0.5987209 0.4866181 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5668794218 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004614 0.008041 0.004784 Rot= 0.999997 -0.002013 -0.000155 -0.001474 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893450975 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199160 0.000627475 -0.000388293 2 6 0.000007609 -0.001318641 0.000388355 3 7 -0.000522636 0.001296749 0.000336787 4 6 0.000367528 -0.000576964 -0.000329418 5 8 -0.000034732 -0.000047045 0.000035540 6 6 -0.000069409 0.000015329 -0.000078446 7 6 -0.000010352 -0.000053930 0.000075000 8 6 0.000075064 0.000032360 -0.000037583 9 8 0.000020721 -0.000020328 0.000003613 10 1 0.000019852 0.000015494 -0.000021694 11 1 -0.000003157 0.000015885 -0.000002584 12 1 0.000019205 -0.000012246 0.000017465 13 1 0.000014636 -0.000003704 0.000000961 14 6 -0.000039939 -0.000016350 0.000011798 15 6 0.000015677 -0.000001311 0.000010331 16 6 -0.000013938 0.000035059 -0.000051046 17 6 -0.000057102 0.000004601 0.000039668 18 1 -0.000003219 0.000002833 -0.000021032 19 1 0.000007900 0.000003261 0.000018756 20 1 -0.000001956 0.000007163 0.000008044 21 1 0.000027606 -0.000009938 -0.000001169 22 1 -0.000018516 0.000004246 -0.000015056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318641 RMS 0.000279829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688904 RMS 0.000102128 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 11 out of 61 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= -6.49D-05 DEPred=-6.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 1.1548D+00 2.8226D-01 Trust test= 1.01D+00 RLast= 9.41D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00586 0.00899 0.01846 0.02059 Eigenvalues --- 0.02183 0.02192 0.02212 0.02228 0.02243 Eigenvalues --- 0.02319 0.02425 0.02552 0.03532 0.03830 Eigenvalues --- 0.04831 0.05252 0.05685 0.08400 0.08667 Eigenvalues --- 0.09082 0.10795 0.15229 0.15721 0.15808 Eigenvalues --- 0.15990 0.16001 0.20405 0.21858 0.22111 Eigenvalues --- 0.22518 0.23419 0.24533 0.26262 0.26636 Eigenvalues --- 0.27455 0.28848 0.29269 0.31339 0.34661 Eigenvalues --- 0.34677 0.34701 0.34757 0.35391 0.35605 Eigenvalues --- 0.35613 0.35654 0.35883 0.37417 0.40464 Eigenvalues --- 0.42699 0.43882 0.46787 0.47160 0.47482 Eigenvalues --- 0.47992 0.51556 0.99280 1.019761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.41971253D-07 EMin= 5.89643670D-04 Quartic linear search produced a step of 0.02261. Iteration 1 RMS(Cart)= 0.00134077 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62804 0.00008 -0.00004 0.00019 0.00015 2.62820 R2 2.62574 -0.00000 0.00000 0.00000 0.00000 2.62574 R3 2.04458 -0.00001 0.00002 -0.00003 -0.00001 2.04456 R4 2.70607 -0.00011 0.00002 -0.00053 -0.00051 2.70557 R5 2.62805 0.00006 -0.00004 0.00015 0.00011 2.62817 R6 2.65291 0.00010 -0.00005 0.00040 0.00035 2.65326 R7 2.65311 0.00002 -0.00004 0.00003 -0.00000 2.65310 R8 2.27543 -0.00006 -0.00000 -0.00007 -0.00007 2.27536 R9 2.87410 -0.00005 0.00003 -0.00028 -0.00025 2.87385 R10 2.89214 0.00001 0.00003 0.00009 0.00012 2.89226 R11 2.06134 0.00001 -0.00000 0.00007 0.00007 2.06141 R12 2.06145 0.00000 -0.00000 -0.00002 -0.00002 2.06142 R13 2.87387 0.00001 0.00002 -0.00002 -0.00000 2.87387 R14 2.06163 -0.00001 0.00000 -0.00008 -0.00008 2.06155 R15 2.06127 0.00001 -0.00000 0.00005 0.00005 2.06132 R16 2.27541 -0.00000 -0.00001 0.00001 0.00001 2.27541 R17 2.62868 0.00001 0.00001 0.00000 0.00001 2.62868 R18 2.04682 0.00000 -0.00000 0.00002 0.00002 2.04684 R19 2.62866 -0.00001 0.00001 -0.00001 -0.00001 2.62865 R20 2.04712 -0.00000 -0.00000 -0.00002 -0.00002 2.04710 R21 2.62584 0.00001 0.00000 -0.00002 -0.00001 2.62583 R22 2.04682 0.00000 -0.00000 0.00002 0.00002 2.04684 R23 2.04443 -0.00002 0.00002 -0.00003 -0.00001 2.04443 A1 2.08651 -0.00000 -0.00001 0.00005 0.00004 2.08655 A2 2.09166 0.00002 -0.00003 0.00017 0.00014 2.09180 A3 2.10495 -0.00002 0.00003 -0.00022 -0.00018 2.10477 A4 2.08806 0.00001 -0.00002 0.00018 0.00015 2.08821 A5 2.10480 -0.00003 0.00005 -0.00019 -0.00015 2.10466 A6 2.09026 0.00003 -0.00001 0.00002 0.00001 2.09027 A7 2.15418 -0.00003 -0.00003 -0.00003 -0.00007 2.15412 A8 2.15590 0.00011 -0.00003 0.00033 0.00030 2.15619 A9 1.97258 -0.00007 0.00009 -0.00027 -0.00019 1.97239 A10 2.18251 -0.00006 -0.00001 -0.00023 -0.00025 2.18227 A11 1.88536 0.00003 -0.00004 0.00011 0.00007 1.88542 A12 2.21532 0.00002 0.00005 0.00013 0.00018 2.21549 A13 1.84056 0.00001 -0.00000 0.00009 0.00008 1.84065 A14 1.89390 0.00002 0.00001 -0.00001 -0.00000 1.89390 A15 1.89068 -0.00000 -0.00001 0.00029 0.00028 1.89096 A16 1.98410 -0.00005 -0.00010 -0.00039 -0.00049 1.98361 A17 1.98258 0.00004 0.00010 0.00017 0.00027 1.98285 A18 1.86875 -0.00000 0.00000 -0.00012 -0.00012 1.86864 A19 1.84091 -0.00001 0.00001 -0.00008 -0.00008 1.84083 A20 1.98272 -0.00006 -0.00012 0.00009 -0.00004 1.98268 A21 1.98406 0.00004 0.00012 -0.00041 -0.00029 1.98377 A22 1.89068 0.00002 0.00000 0.00040 0.00040 1.89108 A23 1.89386 0.00000 0.00000 -0.00020 -0.00019 1.89366 A24 1.86837 0.00001 -0.00000 0.00021 0.00021 1.86858 A25 1.88510 0.00004 -0.00005 0.00022 0.00017 1.88527 A26 2.18286 0.00000 -0.00001 -0.00008 -0.00009 2.18278 A27 2.21523 -0.00004 0.00006 -0.00014 -0.00009 2.21514 A28 2.09805 0.00001 -0.00002 0.00006 0.00003 2.09808 A29 2.08766 -0.00004 0.00003 -0.00026 -0.00023 2.08743 A30 2.09747 0.00003 -0.00001 0.00020 0.00020 2.09767 A31 2.09243 0.00001 0.00003 -0.00004 -0.00002 2.09242 A32 2.09531 0.00000 -0.00001 0.00008 0.00007 2.09538 A33 2.09544 -0.00002 -0.00001 -0.00004 -0.00005 2.09539 A34 2.09845 0.00001 -0.00002 0.00003 0.00001 2.09846 A35 2.09745 0.00002 -0.00001 0.00015 0.00014 2.09759 A36 2.08729 -0.00002 0.00003 -0.00018 -0.00015 2.08714 A37 2.08608 0.00001 -0.00001 0.00010 0.00008 2.08617 A38 2.09268 0.00000 -0.00001 0.00002 0.00001 2.09269 A39 2.10436 -0.00001 0.00003 -0.00011 -0.00009 2.10427 D1 3.13933 0.00014 0.00040 0.00020 0.00060 3.13993 D2 0.00943 -0.00013 -0.00034 -0.00014 -0.00047 0.00896 D3 -0.01536 0.00016 0.00048 0.00033 0.00081 -0.01455 D4 3.13793 -0.00011 -0.00026 -0.00001 -0.00027 3.13767 D5 -0.01004 0.00007 0.00011 0.00058 0.00069 -0.00935 D6 3.13472 0.00004 0.00008 0.00008 0.00016 3.13489 D7 -3.13844 0.00005 0.00003 0.00045 0.00048 -3.13796 D8 0.00632 0.00002 0.00001 -0.00005 -0.00005 0.00628 D9 1.04720 -0.00069 0.00000 0.00000 -0.00000 1.04720 D10 -2.13162 -0.00039 0.00052 0.00104 0.00156 -2.13006 D11 -2.10599 -0.00042 0.00074 0.00033 0.00107 -2.10493 D12 0.99837 -0.00012 0.00126 0.00137 0.00263 1.00100 D13 -0.00197 0.00011 0.00036 -0.00050 -0.00014 -0.00210 D14 3.12793 0.00012 0.00034 0.00022 0.00055 3.12848 D15 -3.13185 -0.00016 -0.00038 -0.00083 -0.00121 -3.13306 D16 -0.00195 -0.00016 -0.00040 -0.00012 -0.00052 -0.00247 D17 -0.02181 0.00016 0.00033 0.00029 0.00061 -0.02120 D18 3.12083 0.00015 0.00028 0.00070 0.00098 3.12181 D19 -3.12968 -0.00011 -0.00015 -0.00066 -0.00081 -3.13049 D20 0.01295 -0.00012 -0.00019 -0.00025 -0.00044 0.01251 D21 -3.12997 -0.00015 -0.00034 0.00107 0.00072 -3.12924 D22 0.01216 -0.00016 -0.00040 0.00094 0.00054 0.01271 D23 -0.02213 0.00012 0.00013 0.00201 0.00214 -0.01999 D24 3.12000 0.00011 0.00008 0.00188 0.00196 3.12196 D25 0.00158 0.00007 0.00016 -0.00158 -0.00142 0.00017 D26 2.13338 0.00002 0.00005 -0.00199 -0.00195 2.13143 D27 -2.12670 0.00002 0.00005 -0.00199 -0.00194 -2.12863 D28 -3.13894 0.00006 0.00012 -0.00116 -0.00104 -3.13998 D29 -1.00715 0.00001 0.00000 -0.00157 -0.00157 -1.00871 D30 1.01596 0.00001 0.00001 -0.00157 -0.00156 1.01441 D31 -0.01386 0.00000 -0.00008 0.00265 0.00257 -0.01129 D32 2.05422 -0.00001 -0.00015 0.00314 0.00299 2.05722 D33 -2.08658 -0.00001 -0.00016 0.00317 0.00302 -2.08356 D34 -2.08643 0.00001 -0.00004 0.00283 0.00279 -2.08364 D35 -0.01835 -0.00001 -0.00010 0.00332 0.00321 -0.01514 D36 2.12404 -0.00001 -0.00011 0.00335 0.00324 2.12728 D37 2.05392 0.00002 -0.00004 0.00316 0.00312 2.05704 D38 -2.16118 0.00001 -0.00010 0.00365 0.00354 -2.15764 D39 -0.01879 0.00001 -0.00011 0.00368 0.00357 -0.01523 D40 0.02167 -0.00007 -0.00002 -0.00287 -0.00289 0.01878 D41 -3.12047 -0.00006 0.00003 -0.00274 -0.00271 -3.12318 D42 -2.10696 -0.00001 0.00012 -0.00314 -0.00302 -2.10998 D43 1.03409 0.00000 0.00017 -0.00301 -0.00284 1.03125 D44 2.15360 -0.00003 0.00012 -0.00351 -0.00338 2.15021 D45 -0.98855 -0.00002 0.00018 -0.00338 -0.00320 -0.99175 D46 0.00323 0.00002 0.00009 -0.00039 -0.00030 0.00293 D47 -3.13730 -0.00002 -0.00001 -0.00039 -0.00040 -3.13770 D48 -3.14155 0.00004 0.00011 0.00012 0.00023 -3.14132 D49 0.00110 0.00001 0.00002 0.00011 0.00013 0.00123 D50 0.00431 -0.00003 -0.00006 -0.00026 -0.00032 0.00399 D51 -3.13826 -0.00004 -0.00012 0.00018 0.00006 -3.13820 D52 -3.13834 0.00000 0.00003 -0.00025 -0.00021 -3.13856 D53 0.00227 -0.00001 -0.00002 0.00019 0.00017 0.00244 D54 -0.00493 -0.00003 -0.00016 0.00069 0.00053 -0.00440 D55 -3.13475 -0.00003 -0.00014 -0.00003 -0.00016 -3.13491 D56 3.13764 -0.00002 -0.00010 0.00026 0.00016 3.13779 D57 0.00782 -0.00003 -0.00008 -0.00046 -0.00054 0.00728 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007979 0.001800 NO RMS Displacement 0.001341 0.001200 NO Predicted change in Energy=-3.547721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074968 -0.586045 0.125800 2 6 0 0.004212 -0.002855 1.385916 3 7 0 1.248208 -0.014100 2.094562 4 6 0 2.422185 0.580886 1.605577 5 8 0 2.523100 1.140790 0.544395 6 6 0 3.515951 0.386935 2.644238 7 6 0 2.857649 -0.383917 3.790934 8 6 0 1.410881 -0.584190 3.367213 9 8 0 0.542310 -1.132038 3.995939 10 1 0 3.301916 -1.364057 3.970018 11 1 0 2.869010 0.151116 4.741441 12 1 0 4.345674 -0.146175 2.178070 13 1 0 3.890190 1.369107 2.936217 14 6 0 -1.283742 -0.575767 -0.559341 15 6 0 -2.409612 0.004053 0.016174 16 6 0 -2.324050 0.578461 1.280167 17 6 0 -1.116712 0.579323 1.968006 18 1 0 -1.045522 1.019070 2.953898 19 1 0 -3.198456 1.028474 1.734146 20 1 0 -3.351623 0.007467 -0.518709 21 1 0 -1.344790 -1.024192 -1.543404 22 1 0 0.805390 -1.032345 -0.317339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390782 0.000000 3 N 2.440070 1.431723 0.000000 4 C 3.128457 2.497118 1.404043 0.000000 5 O 3.147560 2.891518 2.315629 1.204070 0.000000 6 C 4.492651 3.750682 2.367621 1.520775 2.442005 7 C 4.698330 3.751189 2.367434 2.428221 3.602314 8 C 3.565741 2.498440 1.403960 2.341687 3.490112 9 O 3.956907 2.894274 2.315882 3.490253 4.582840 10 H 5.175583 4.405145 3.091510 3.185484 4.314592 11 H 5.523998 4.414785 3.108097 3.196560 4.326003 12 H 4.893605 4.415467 3.101405 2.134520 2.765312 13 H 5.238658 4.403015 3.098663 2.132354 2.764394 14 C 1.389482 2.402308 3.710720 4.445067 4.319358 15 C 2.410560 2.775389 4.207098 5.119102 5.089483 16 C 2.783345 2.402064 3.711521 4.757377 4.934818 17 C 2.415996 1.390766 2.441519 3.557407 3.948435 18 H 3.393598 2.145888 2.658401 3.746327 4.307618 19 H 3.866475 3.382600 4.581450 5.639900 5.845025 20 H 3.391772 3.858669 5.290377 6.178856 6.076757 21 H 2.142583 3.382876 4.580253 5.165507 4.899656 22 H 1.081936 2.145418 2.655217 2.985657 2.900970 6 7 8 9 10 6 C 0.000000 7 C 1.530519 0.000000 8 C 2.428393 1.520785 0.000000 9 O 3.602348 2.441824 1.204097 0.000000 10 H 2.206689 1.090926 2.132505 2.769463 0.000000 11 H 2.207352 1.090804 2.134319 2.759672 1.754494 12 H 1.090853 2.207277 3.196706 4.329221 2.404942 13 H 1.090858 2.206757 3.185608 4.311269 2.980772 14 C 5.850364 6.009395 4.762236 4.939077 6.493439 15 C 6.493505 6.491793 5.115824 5.083608 7.079983 16 C 6.000248 5.837818 4.433647 4.303167 6.531474 17 C 4.685708 4.477325 3.114525 3.129477 5.225806 18 H 4.615465 4.231281 2.962294 2.869552 5.060831 19 H 6.806107 6.549934 5.149134 4.876151 7.278610 20 H 7.570455 7.568438 6.175102 6.069863 8.142440 21 H 6.569202 6.820968 5.648140 5.852956 7.218393 22 H 4.258219 4.637902 3.760769 4.322443 4.972334 11 12 13 14 15 11 H 0.000000 12 H 2.973178 0.000000 13 H 2.405232 1.754519 0.000000 14 C 6.772888 6.274416 6.539957 0.000000 15 C 7.086157 7.094382 7.076548 1.391040 0.000000 16 C 6.255470 6.768792 6.479537 2.407960 1.391023 17 C 4.874555 5.514357 5.160451 2.783814 2.410845 18 H 4.390013 5.569982 4.948140 3.865631 3.394293 19 H 6.828450 7.647926 7.197910 3.391136 2.150149 20 H 8.147766 8.157487 8.138454 2.148940 1.083280 21 H 7.657463 6.855776 7.293826 1.083139 2.150213 22 H 5.590203 4.421083 5.086118 2.152093 3.394347 16 17 18 19 20 16 C 0.000000 17 C 1.389528 0.000000 18 H 2.151777 1.081863 0.000000 19 H 1.083142 2.142449 2.474471 0.000000 20 H 2.148929 3.391990 4.289574 2.478159 0.000000 21 H 3.391165 3.866947 4.948758 4.288572 2.478244 22 H 3.865245 3.393340 4.281959 4.948369 4.289815 21 22 21 H 0.000000 22 H 2.475192 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188842 0.5986313 0.4866859 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5620134459 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000231 0.001019 0.000128 Rot= 1.000000 -0.000279 -0.000023 -0.000142 Ang= -0.04 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. SCF Done: E(RB3LYP) = -591.893451362 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174343 0.000613129 -0.000315977 2 6 -0.000147585 -0.001261262 0.000263762 3 7 -0.000243544 0.001268714 0.000410569 4 6 0.000230987 -0.000628966 -0.000340944 5 8 -0.000001856 -0.000007561 0.000008748 6 6 -0.000016945 0.000003983 -0.000017912 7 6 0.000000090 -0.000015075 0.000007841 8 6 0.000015584 0.000019749 -0.000021873 9 8 0.000007042 -0.000009851 0.000013061 10 1 0.000002042 0.000003591 -0.000001603 11 1 -0.000002133 0.000001282 -0.000002904 12 1 0.000003698 0.000001674 -0.000000370 13 1 0.000004540 -0.000000809 0.000002638 14 6 -0.000012691 0.000013346 -0.000000202 15 6 0.000014190 -0.000002318 0.000008845 16 6 -0.000018104 -0.000009697 -0.000009278 17 6 -0.000012853 0.000010040 -0.000001059 18 1 0.000005753 -0.000004173 -0.000005035 19 1 0.000004136 0.000002837 -0.000001728 20 1 -0.000005401 0.000002486 -0.000000723 21 1 0.000001939 -0.000006233 0.000004942 22 1 -0.000003233 0.000005116 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268714 RMS 0.000263864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673894 RMS 0.000096761 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 11 out of 61 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= -3.87D-07 DEPred=-3.55D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.37D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00557 0.00865 0.01886 0.02069 Eigenvalues --- 0.02183 0.02194 0.02212 0.02228 0.02237 Eigenvalues --- 0.02329 0.02452 0.02600 0.03530 0.03830 Eigenvalues --- 0.04839 0.05218 0.05683 0.08362 0.08666 Eigenvalues --- 0.09084 0.10788 0.14965 0.15699 0.15789 Eigenvalues --- 0.15981 0.15992 0.19881 0.21767 0.21879 Eigenvalues --- 0.22437 0.23104 0.24144 0.25829 0.26754 Eigenvalues --- 0.27420 0.28834 0.29237 0.31266 0.34669 Eigenvalues --- 0.34676 0.34700 0.34757 0.35542 0.35607 Eigenvalues --- 0.35615 0.35659 0.35874 0.37493 0.40459 Eigenvalues --- 0.42708 0.43866 0.46795 0.47225 0.47486 Eigenvalues --- 0.47981 0.51475 0.99215 1.019961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.65414625D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91021 0.08979 Iteration 1 RMS(Cart)= 0.00036551 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62820 0.00002 -0.00001 0.00006 0.00004 2.62824 R2 2.62574 0.00000 -0.00000 0.00001 0.00000 2.62574 R3 2.04456 -0.00000 0.00000 -0.00001 -0.00001 2.04455 R4 2.70557 0.00002 0.00005 -0.00002 0.00002 2.70559 R5 2.62817 0.00001 -0.00001 0.00003 0.00002 2.62819 R6 2.65326 0.00004 -0.00003 0.00019 0.00016 2.65341 R7 2.65310 -0.00000 0.00000 -0.00004 -0.00004 2.65306 R8 2.27536 -0.00001 0.00001 -0.00004 -0.00003 2.27533 R9 2.87385 -0.00002 0.00002 -0.00010 -0.00008 2.87377 R10 2.89226 0.00000 -0.00001 0.00003 0.00002 2.89228 R11 2.06141 0.00000 -0.00001 0.00001 0.00000 2.06141 R12 2.06142 0.00000 0.00000 0.00001 0.00001 2.06144 R13 2.87387 -0.00000 0.00000 -0.00000 -0.00000 2.87386 R14 2.06155 -0.00000 0.00001 -0.00002 -0.00001 2.06154 R15 2.06132 -0.00000 -0.00000 -0.00001 -0.00001 2.06131 R16 2.27541 0.00001 -0.00000 0.00001 0.00001 2.27543 R17 2.62868 -0.00001 -0.00000 -0.00001 -0.00001 2.62867 R18 2.04684 -0.00000 -0.00000 -0.00000 -0.00000 2.04683 R19 2.62865 -0.00001 0.00000 -0.00002 -0.00002 2.62863 R20 2.04710 0.00001 0.00000 0.00001 0.00001 2.04712 R21 2.62583 0.00001 0.00000 0.00002 0.00002 2.62585 R22 2.04684 -0.00000 -0.00000 -0.00001 -0.00001 2.04683 R23 2.04443 -0.00001 0.00000 -0.00001 -0.00001 2.04442 A1 2.08655 0.00000 -0.00000 0.00001 0.00001 2.08655 A2 2.09180 0.00000 -0.00001 0.00003 0.00001 2.09181 A3 2.10477 -0.00000 0.00002 -0.00004 -0.00002 2.10475 A4 2.08821 0.00000 -0.00001 0.00005 0.00004 2.08824 A5 2.10466 -0.00001 0.00001 -0.00006 -0.00005 2.10461 A6 2.09027 0.00001 -0.00000 0.00001 0.00001 2.09028 A7 2.15412 -0.00002 0.00001 -0.00006 -0.00005 2.15406 A8 2.15619 0.00004 -0.00003 0.00016 0.00014 2.15633 A9 1.97239 -0.00001 0.00002 -0.00008 -0.00006 1.97233 A10 2.18227 -0.00000 0.00002 -0.00007 -0.00005 2.18222 A11 1.88542 0.00001 -0.00001 0.00003 0.00002 1.88544 A12 2.21549 -0.00000 -0.00002 0.00004 0.00003 2.21552 A13 1.84065 -0.00000 -0.00001 0.00001 0.00001 1.84066 A14 1.89390 0.00000 0.00000 0.00006 0.00006 1.89395 A15 1.89096 0.00000 -0.00003 0.00004 0.00002 1.89098 A16 1.98361 -0.00003 0.00004 -0.00001 0.00004 1.98365 A17 1.98285 0.00003 -0.00002 -0.00004 -0.00006 1.98279 A18 1.86864 -0.00000 0.00001 -0.00006 -0.00005 1.86859 A19 1.84083 0.00000 0.00001 -0.00002 -0.00001 1.84082 A20 1.98268 -0.00004 0.00000 -0.00006 -0.00006 1.98263 A21 1.98377 0.00003 0.00003 -0.00001 0.00001 1.98379 A22 1.89108 0.00000 -0.00004 0.00005 0.00001 1.89109 A23 1.89366 -0.00000 0.00002 -0.00002 0.00000 1.89366 A24 1.86858 0.00000 -0.00002 0.00006 0.00004 1.86862 A25 1.88527 0.00001 -0.00002 0.00006 0.00005 1.88532 A26 2.18278 0.00001 0.00001 0.00003 0.00004 2.18282 A27 2.21514 -0.00002 0.00001 -0.00009 -0.00008 2.21505 A28 2.09808 0.00000 -0.00000 0.00002 0.00002 2.09810 A29 2.08743 -0.00001 0.00002 -0.00008 -0.00006 2.08737 A30 2.09767 0.00000 -0.00002 0.00006 0.00004 2.09771 A31 2.09242 0.00000 0.00000 -0.00000 0.00000 2.09242 A32 2.09538 0.00000 -0.00001 0.00002 0.00002 2.09540 A33 2.09539 -0.00000 0.00000 -0.00002 -0.00002 2.09537 A34 2.09846 -0.00000 -0.00000 -0.00001 -0.00001 2.09845 A35 2.09759 0.00000 -0.00001 0.00004 0.00002 2.09761 A36 2.08714 -0.00000 0.00001 -0.00003 -0.00002 2.08712 A37 2.08617 0.00000 -0.00001 0.00004 0.00003 2.08619 A38 2.09269 -0.00001 -0.00000 -0.00006 -0.00006 2.09264 A39 2.10427 0.00000 0.00001 0.00002 0.00003 2.10430 D1 3.13993 0.00013 -0.00005 0.00004 -0.00001 3.13991 D2 0.00896 -0.00012 0.00004 -0.00010 -0.00006 0.00890 D3 -0.01455 0.00015 -0.00007 0.00000 -0.00007 -0.01461 D4 3.13767 -0.00010 0.00002 -0.00013 -0.00011 3.13756 D5 -0.00935 0.00005 -0.00006 0.00008 0.00001 -0.00934 D6 3.13489 0.00003 -0.00001 0.00013 0.00012 3.13501 D7 -3.13796 0.00003 -0.00004 0.00011 0.00007 -3.13789 D8 0.00628 0.00002 0.00000 0.00017 0.00017 0.00645 D9 1.04720 -0.00067 0.00000 0.00000 -0.00000 1.04720 D10 -2.13006 -0.00039 -0.00014 0.00078 0.00064 -2.12942 D11 -2.10493 -0.00043 -0.00010 0.00014 0.00004 -2.10488 D12 1.00100 -0.00014 -0.00024 0.00092 0.00068 1.00168 D13 -0.00210 0.00012 0.00001 0.00005 0.00007 -0.00204 D14 3.12848 0.00010 -0.00005 0.00009 0.00004 3.12853 D15 -3.13306 -0.00013 0.00011 -0.00009 0.00002 -3.13304 D16 -0.00247 -0.00015 0.00005 -0.00004 0.00000 -0.00247 D17 -0.02120 0.00016 -0.00006 0.00024 0.00019 -0.02101 D18 3.12181 0.00015 -0.00009 0.00024 0.00015 3.12196 D19 -3.13049 -0.00009 0.00007 -0.00047 -0.00040 -3.13089 D20 0.01251 -0.00011 0.00004 -0.00047 -0.00043 0.01208 D21 -3.12924 -0.00015 -0.00007 -0.00036 -0.00042 -3.12966 D22 0.01271 -0.00016 -0.00005 -0.00030 -0.00035 0.01236 D23 -0.01999 0.00011 -0.00019 0.00035 0.00016 -0.01983 D24 3.12196 0.00010 -0.00018 0.00041 0.00023 3.12219 D25 0.00017 0.00006 0.00013 0.00039 0.00051 0.00068 D26 2.13143 0.00003 0.00017 0.00042 0.00059 2.13202 D27 -2.12863 0.00003 0.00017 0.00040 0.00058 -2.12806 D28 -3.13998 0.00005 0.00009 0.00039 0.00048 -3.13950 D29 -1.00871 0.00001 0.00014 0.00041 0.00056 -1.00816 D30 1.01441 0.00001 0.00014 0.00040 0.00054 1.01495 D31 -0.01129 -0.00000 -0.00023 -0.00018 -0.00041 -0.01170 D32 2.05722 -0.00002 -0.00027 -0.00016 -0.00043 2.05678 D33 -2.08356 -0.00002 -0.00027 -0.00014 -0.00041 -2.08397 D34 -2.08364 0.00001 -0.00025 -0.00025 -0.00050 -2.08414 D35 -0.01514 -0.00000 -0.00029 -0.00024 -0.00053 -0.01566 D36 2.12728 -0.00000 -0.00029 -0.00021 -0.00050 2.12677 D37 2.05704 0.00002 -0.00028 -0.00014 -0.00042 2.05662 D38 -2.15764 0.00000 -0.00032 -0.00012 -0.00044 -2.15808 D39 -0.01523 0.00000 -0.00032 -0.00010 -0.00042 -0.01565 D40 0.01878 -0.00006 0.00026 -0.00009 0.00017 0.01895 D41 -3.12318 -0.00005 0.00024 -0.00014 0.00010 -3.12308 D42 -2.10998 -0.00002 0.00027 -0.00003 0.00024 -2.10974 D43 1.03125 -0.00001 0.00026 -0.00009 0.00017 1.03141 D44 2.15021 -0.00002 0.00030 -0.00012 0.00019 2.15040 D45 -0.99175 -0.00001 0.00029 -0.00017 0.00011 -0.99163 D46 0.00293 0.00002 0.00003 -0.00000 0.00002 0.00296 D47 -3.13770 -0.00001 0.00004 -0.00006 -0.00002 -3.13772 D48 -3.14132 0.00004 -0.00002 -0.00006 -0.00008 -3.14140 D49 0.00123 0.00000 -0.00001 -0.00011 -0.00013 0.00110 D50 0.00399 -0.00002 0.00003 -0.00004 -0.00001 0.00398 D51 -3.13820 -0.00004 -0.00001 -0.00010 -0.00010 -3.13830 D52 -3.13856 0.00001 0.00002 0.00001 0.00003 -3.13853 D53 0.00244 -0.00001 -0.00001 -0.00005 -0.00006 0.00237 D54 -0.00440 -0.00005 -0.00005 0.00002 -0.00003 -0.00443 D55 -3.13491 -0.00003 0.00001 -0.00002 -0.00001 -3.13492 D56 3.13779 -0.00003 -0.00001 0.00007 0.00006 3.13785 D57 0.00728 -0.00001 0.00005 0.00003 0.00008 0.00736 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-2.467895D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0819 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4317 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3908 -DE/DX = 0.0 ! ! R6 R(3,4) 1.404 -DE/DX = 0.0 ! ! R7 R(3,8) 1.404 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2041 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5208 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5305 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5208 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2041 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5505 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.8511 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.5943 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6454 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.5881 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7637 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.4218 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5409 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.0098 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.0348 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.0267 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.9385 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4615 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.5124 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3439 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6525 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6092 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.065 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4716 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5992 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6618 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3511 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4989 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0615 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.018 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.0639 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.9181 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.2111 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.601 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1878 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.8867 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0564 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0569 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2327 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.183 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.5843 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5285 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.9025 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.5661 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.9047 -DE/DX = 0.0001 ! ! D2 D(14,1,2,17) 0.5132 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.8335 -DE/DX = 0.0001 ! ! D4 D(22,1,2,17) 179.7751 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.5357 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.6158 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.7919 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.3596 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 60.0001 -DE/DX = -0.0007 ! ! D10 D(1,2,3,8) -122.0435 -DE/DX = -0.0004 ! ! D11 D(17,2,3,4) -120.6033 -DE/DX = -0.0004 ! ! D12 D(17,2,3,8) 57.353 -DE/DX = -0.0001 ! ! D13 D(1,2,17,16) -0.1205 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.249 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.5112 -DE/DX = -0.0001 ! ! D16 D(3,2,17,18) -0.1418 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) -1.2145 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.8665 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) -179.3639 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 0.717 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.2923 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) 0.7282 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.1454 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.8751 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) 0.0095 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 122.122 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.9616 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.9076 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.7951 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.1213 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.6468 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 117.8698 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.3791 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.3838 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.8672 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 121.8839 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 117.8599 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.6235 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.8724 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 1.0759 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -178.945 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -120.893 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 59.086 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 123.198 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -56.8229 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1681 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.7772 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9843 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0704 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.2286 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8058 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8261 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1395 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.2519 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.6171 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.7822 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.4171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01646219 RMS(Int)= 0.00737271 Iteration 2 RMS(Cart)= 0.00017168 RMS(Int)= 0.00737210 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00737210 Iteration 1 RMS(Cart)= 0.00973264 RMS(Int)= 0.00434784 Iteration 2 RMS(Cart)= 0.00574849 RMS(Int)= 0.00484525 Iteration 3 RMS(Cart)= 0.00339288 RMS(Int)= 0.00551916 Iteration 4 RMS(Cart)= 0.00200173 RMS(Int)= 0.00600593 Iteration 5 RMS(Cart)= 0.00118071 RMS(Int)= 0.00631648 Iteration 6 RMS(Cart)= 0.00069634 RMS(Int)= 0.00650651 Iteration 7 RMS(Cart)= 0.00041064 RMS(Int)= 0.00662075 Iteration 8 RMS(Cart)= 0.00024215 RMS(Int)= 0.00668882 Iteration 9 RMS(Cart)= 0.00014279 RMS(Int)= 0.00672920 Iteration 10 RMS(Cart)= 0.00008420 RMS(Int)= 0.00675310 Iteration 11 RMS(Cart)= 0.00004965 RMS(Int)= 0.00676721 Iteration 12 RMS(Cart)= 0.00002928 RMS(Int)= 0.00677555 Iteration 13 RMS(Cart)= 0.00001726 RMS(Int)= 0.00678046 Iteration 14 RMS(Cart)= 0.00001018 RMS(Int)= 0.00678336 Iteration 15 RMS(Cart)= 0.00000600 RMS(Int)= 0.00678507 Iteration 16 RMS(Cart)= 0.00000354 RMS(Int)= 0.00678608 Iteration 17 RMS(Cart)= 0.00000209 RMS(Int)= 0.00678668 Iteration 18 RMS(Cart)= 0.00000123 RMS(Int)= 0.00678703 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00678724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087384 -0.618768 0.129917 2 6 0 0.014843 0.007933 1.367548 3 7 0 1.258384 -0.023000 2.076455 4 6 0 2.423949 0.614714 1.621312 5 8 0 2.523276 1.211725 0.580343 6 6 0 3.511823 0.408964 2.663708 7 6 0 2.856505 -0.404742 3.781949 8 6 0 1.416837 -0.615442 3.339622 9 8 0 0.550237 -1.188870 3.948017 10 1 0 3.312982 -1.382512 3.942404 11 1 0 2.851556 0.108065 4.744718 12 1 0 4.356432 -0.091882 2.188454 13 1 0 3.863452 1.388353 2.991270 14 6 0 -1.302173 -0.610896 -0.544570 15 6 0 -2.414022 0.002482 0.023180 16 6 0 -2.309270 0.609068 1.270497 17 6 0 -1.095678 0.612347 1.947249 18 1 0 -1.011011 1.073361 2.922329 19 1 0 -3.174049 1.080591 1.721120 20 1 0 -3.361100 0.003079 -0.502712 21 1 0 -1.379392 -1.089541 -1.513202 22 1 0 0.781002 -1.095029 -0.305692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391020 0.000000 3 N 2.440295 1.431747 0.000000 4 C 3.170573 2.497272 1.404412 0.000000 5 O 3.220114 2.891546 2.315782 1.204120 0.000000 6 C 4.520024 3.750963 2.368427 1.520655 2.441733 7 C 4.695703 3.751623 2.368212 2.427910 3.601984 8 C 3.544701 2.498652 1.404168 2.340971 3.489465 9 O 3.912731 2.894443 2.315917 3.489593 4.582244 10 H 5.165351 4.409188 3.090536 3.188535 4.319392 11 H 5.519243 4.411603 3.110467 3.192993 4.320631 12 H 4.925716 4.419643 3.100837 2.134343 2.765117 13 H 5.274939 4.399298 3.100836 2.132480 2.764025 14 C 1.389499 2.402848 3.711043 4.480753 4.384225 15 C 2.410516 2.776102 4.207511 5.131746 5.113669 16 C 2.783035 2.402558 3.711770 4.746205 4.918639 17 C 2.415574 1.390908 2.441715 3.534687 3.914654 18 H 3.393222 2.145893 2.658508 3.701614 4.242078 19 H 3.866167 3.382993 4.581554 5.618236 5.811891 20 H 3.391774 3.859390 5.290786 6.192929 6.104074 21 H 2.142604 3.383351 4.580503 5.214888 4.990949 22 H 1.081976 2.145520 2.655516 3.055461 3.023523 6 7 8 9 10 6 C 0.000000 7 C 1.530367 0.000000 8 C 2.428010 1.520753 0.000000 9 O 3.601876 2.441579 1.204143 0.000000 10 H 2.209974 1.090940 2.132395 2.769529 0.000000 11 H 2.203882 1.090835 2.134520 2.759138 1.754549 12 H 1.090907 2.210631 3.200081 4.334347 2.414716 13 H 1.090937 2.203249 3.181582 4.305211 2.980833 14 C 5.874327 6.004654 4.741306 4.893752 6.482899 15 C 6.500250 6.486342 5.104518 5.060681 7.076517 16 C 5.988840 5.832704 4.434476 4.310275 6.535686 17 C 4.667306 4.474410 3.123924 3.155391 5.234156 18 H 4.578682 4.228642 2.986743 2.933806 5.076295 19 H 6.785310 6.543761 5.154834 4.896920 7.285777 20 H 7.578128 7.561961 6.162369 6.043864 8.137708 21 H 6.604246 6.815453 5.620816 5.792948 7.201933 22 H 4.305429 4.636057 3.731301 4.260997 4.953776 11 12 13 14 15 11 H 0.000000 12 H 2.973066 0.000000 13 H 2.395340 1.754605 0.000000 14 C 6.763648 6.305442 6.571365 0.000000 15 C 7.073216 7.108893 7.080740 1.390964 0.000000 16 C 6.241422 6.765025 6.455296 2.407701 1.390942 17 C 4.864236 5.502693 5.126904 2.783545 2.410810 18 H 4.378621 5.541282 4.885116 3.865344 3.394155 19 H 6.811451 7.635525 7.157822 3.390928 2.150106 20 H 8.132874 8.173842 8.143774 2.148930 1.083292 21 H 7.648316 6.899076 7.342863 1.083195 2.150220 22 H 5.589390 4.473340 5.151567 2.151990 3.394239 16 17 18 19 20 16 C 0.000000 17 C 1.389535 0.000000 18 H 2.151650 1.081889 0.000000 19 H 1.083161 2.142431 2.474205 0.000000 20 H 2.148916 3.391998 4.289444 2.478194 0.000000 21 H 3.391007 3.866734 4.948514 4.288485 2.478322 22 H 3.864983 3.393052 4.281746 4.948102 4.289716 21 22 21 H 0.000000 22 H 2.474956 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193286 0.5945115 0.4892457 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2557515568 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.26D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005295 0.031832 -0.006830 Rot= 0.999980 -0.005556 0.000237 -0.002845 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893183713 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487147 0.001925274 -0.000566210 2 6 -0.001534959 -0.004654207 0.001255847 3 7 0.000746901 0.003474045 0.001099074 4 6 0.000184092 -0.000906251 -0.001102041 5 8 -0.000293958 -0.000075943 0.000143537 6 6 0.000041675 0.000135599 0.000040475 7 6 -0.000039382 0.000147672 0.000060709 8 6 -0.000507941 -0.000655534 -0.000133950 9 8 0.000051151 0.000161988 -0.000056554 10 1 0.000195594 0.000090577 -0.000221970 11 1 -0.000195188 -0.000255190 0.000115622 12 1 -0.000072317 -0.000201531 0.000217239 13 1 0.000072827 0.000038215 -0.000310846 14 6 0.000084182 0.000018550 -0.000229062 15 6 0.000032711 -0.000137648 0.000144065 16 6 -0.000067647 0.000171010 0.000001107 17 6 0.000576282 0.000674732 -0.000594353 18 1 0.000056567 0.000117824 0.000069409 19 1 0.000000116 -0.000025932 -0.000007666 20 1 0.000015248 0.000022973 -0.000000725 21 1 -0.000024821 0.000000491 0.000035665 22 1 0.000191718 -0.000066715 0.000040627 ------------------------------------------------------------------- Cartesian Forces: Max 0.004654207 RMS 0.000856484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413469 RMS 0.000278446 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00560 0.00873 0.01889 0.02070 Eigenvalues --- 0.02184 0.02194 0.02212 0.02228 0.02237 Eigenvalues --- 0.02330 0.02454 0.02601 0.03532 0.03833 Eigenvalues --- 0.04840 0.05216 0.05682 0.08362 0.08663 Eigenvalues --- 0.09085 0.10786 0.14963 0.15698 0.15789 Eigenvalues --- 0.15981 0.15992 0.19872 0.21765 0.21877 Eigenvalues --- 0.22432 0.23091 0.24078 0.25806 0.26729 Eigenvalues --- 0.27402 0.28831 0.29236 0.31263 0.34669 Eigenvalues --- 0.34675 0.34700 0.34757 0.35541 0.35607 Eigenvalues --- 0.35615 0.35659 0.35873 0.37491 0.40448 Eigenvalues --- 0.42706 0.43847 0.46791 0.47223 0.47485 Eigenvalues --- 0.47967 0.51437 0.99214 1.019961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39838909D-04 EMin= 6.24165515D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02250692 RMS(Int)= 0.00017277 Iteration 2 RMS(Cart)= 0.00034272 RMS(Int)= 0.00003483 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003483 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000225 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62865 -0.00039 0.00000 -0.00141 -0.00140 2.62725 R2 2.62577 -0.00002 0.00000 0.00018 0.00018 2.62595 R3 2.04464 0.00017 0.00000 0.00061 0.00061 2.04525 R4 2.70561 0.00004 0.00000 0.00096 0.00096 2.70657 R5 2.62844 -0.00037 0.00000 -0.00122 -0.00121 2.62723 R6 2.65395 -0.00042 0.00000 -0.00113 -0.00112 2.65284 R7 2.65349 -0.00024 0.00000 -0.00185 -0.00183 2.65166 R8 2.27546 -0.00019 0.00000 -0.00041 -0.00041 2.27505 R9 2.87362 0.00002 0.00000 0.00052 0.00052 2.87414 R10 2.89197 0.00025 0.00000 0.00142 0.00140 2.89338 R11 2.06151 -0.00006 0.00000 -0.00012 -0.00012 2.06140 R12 2.06157 -0.00004 0.00000 -0.00010 -0.00010 2.06147 R13 2.87381 0.00006 0.00000 0.00073 0.00073 2.87454 R14 2.06158 -0.00003 0.00000 -0.00006 -0.00006 2.06152 R15 2.06138 -0.00002 0.00000 -0.00017 -0.00017 2.06121 R16 2.27550 -0.00014 0.00000 -0.00019 -0.00019 2.27531 R17 2.62854 0.00007 0.00000 0.00016 0.00014 2.62868 R18 2.04694 -0.00003 0.00000 -0.00017 -0.00017 2.04678 R19 2.62850 0.00005 0.00000 0.00016 0.00015 2.62865 R20 2.04712 -0.00001 0.00000 0.00006 0.00006 2.04719 R21 2.62584 0.00001 0.00000 0.00019 0.00019 2.62604 R22 2.04688 -0.00001 0.00000 -0.00012 -0.00012 2.04676 R23 2.04447 0.00012 0.00000 0.00069 0.00069 2.04516 A1 2.08701 -0.00001 0.00000 -0.00043 -0.00041 2.08660 A2 2.09156 -0.00012 0.00000 -0.00076 -0.00077 2.09079 A3 2.10452 0.00012 0.00000 0.00124 0.00122 2.10574 A4 2.08821 -0.00028 0.00000 0.00006 -0.00013 2.08808 A5 2.10357 0.00028 0.00000 0.00177 0.00164 2.10520 A6 2.09035 0.00004 0.00000 -0.00035 -0.00055 2.08980 A7 2.15383 -0.00049 0.00000 -0.00089 -0.00102 2.15281 A8 2.15621 -0.00008 0.00000 -0.00081 -0.00095 2.15526 A9 1.97085 0.00061 0.00000 0.00350 0.00342 1.97427 A10 2.18189 -0.00018 0.00000 -0.00070 -0.00071 2.18118 A11 1.88614 -0.00025 0.00000 -0.00174 -0.00172 1.88441 A12 2.21515 0.00043 0.00000 0.00245 0.00244 2.21759 A13 1.84055 -0.00004 0.00000 0.00010 0.00008 1.84063 A14 1.89375 0.00018 0.00000 0.00057 0.00057 1.89432 A15 1.89119 -0.00015 0.00000 0.00016 0.00016 1.89135 A16 1.98860 -0.00031 0.00000 -0.00478 -0.00477 1.98383 A17 1.97791 0.00034 0.00000 0.00423 0.00423 1.98214 A18 1.86860 -0.00001 0.00000 -0.00019 -0.00019 1.86842 A19 1.84057 0.00007 0.00000 0.00021 0.00019 1.84076 A20 1.98761 -0.00034 0.00000 -0.00548 -0.00547 1.98213 A21 1.97893 0.00033 0.00000 0.00484 0.00484 1.98377 A22 1.89096 0.00014 0.00000 0.00052 0.00051 1.89147 A23 1.89394 -0.00021 0.00000 -0.00019 -0.00020 1.89374 A24 1.86860 0.00001 0.00000 0.00015 0.00016 1.86876 A25 1.88602 -0.00038 0.00000 -0.00170 -0.00168 1.88434 A26 2.18245 0.00014 0.00000 -0.00021 -0.00022 2.18223 A27 2.21471 0.00023 0.00000 0.00192 0.00191 2.21662 A28 2.09809 -0.00015 0.00000 -0.00078 -0.00079 2.09730 A29 2.08736 0.00010 0.00000 0.00070 0.00071 2.08807 A30 2.09772 0.00005 0.00000 0.00008 0.00009 2.09781 A31 2.09224 0.00006 0.00000 0.00109 0.00107 2.09331 A32 2.09546 -0.00003 0.00000 -0.00044 -0.00043 2.09503 A33 2.09547 -0.00004 0.00000 -0.00063 -0.00062 2.09485 A34 2.09850 -0.00010 0.00000 -0.00095 -0.00096 2.09754 A35 2.09761 0.00004 0.00000 0.00005 0.00005 2.09766 A36 2.08707 0.00006 0.00000 0.00090 0.00091 2.08798 A37 2.08668 -0.00008 0.00000 -0.00035 -0.00033 2.08636 A38 2.09245 0.00001 0.00000 -0.00094 -0.00095 2.09150 A39 2.10401 0.00007 0.00000 0.00129 0.00128 2.10529 D1 3.11918 0.00058 0.00000 0.01795 0.01796 3.13714 D2 0.02731 -0.00052 0.00000 -0.01650 -0.01651 0.01080 D3 -0.03782 0.00067 0.00000 0.02194 0.02195 -0.01588 D4 -3.12969 -0.00044 0.00000 -0.01251 -0.01252 3.14097 D5 -0.01663 0.00019 0.00000 0.00636 0.00636 -0.01028 D6 3.13010 0.00015 0.00000 0.00515 0.00515 3.13525 D7 3.14049 0.00011 0.00000 0.00236 0.00235 -3.14034 D8 0.00403 0.00007 0.00000 0.00115 0.00115 0.00518 D9 1.15191 -0.00141 0.00000 0.00000 0.00001 1.15192 D10 -2.06765 -0.00066 0.00000 0.03061 0.03059 -2.03707 D11 -2.03902 -0.00031 0.00000 0.03424 0.03423 -2.00479 D12 1.02459 0.00044 0.00000 0.06485 0.06481 1.08941 D13 -0.02045 0.00052 0.00000 0.01670 0.01672 -0.00373 D14 3.11258 0.00049 0.00000 0.01607 0.01608 3.12866 D15 -3.11225 -0.00058 0.00000 -0.01780 -0.01780 -3.13006 D16 0.02077 -0.00060 0.00000 -0.01843 -0.01844 0.00234 D17 -0.04553 0.00036 0.00000 0.01811 0.01812 -0.02741 D18 3.09984 0.00035 0.00000 0.01604 0.01606 3.11590 D19 -3.11658 -0.00030 0.00000 -0.00943 -0.00945 -3.12603 D20 0.02880 -0.00031 0.00000 -0.01150 -0.01152 0.01728 D21 -3.10748 -0.00033 0.00000 -0.01749 -0.01751 -3.12500 D22 0.03693 -0.00035 0.00000 -0.01979 -0.01980 0.01713 D23 -0.03655 0.00031 0.00000 0.01008 0.01010 -0.02645 D24 3.10786 0.00029 0.00000 0.00779 0.00781 3.11568 D25 -0.00891 0.00018 0.00000 0.00803 0.00802 -0.00089 D26 2.12812 -0.00012 0.00000 0.00273 0.00273 2.13085 D27 -2.13194 -0.00012 0.00000 0.00290 0.00290 -2.12904 D28 3.13656 0.00017 0.00000 0.00591 0.00591 -3.14072 D29 -1.00959 -0.00013 0.00000 0.00062 0.00061 -1.00898 D30 1.01353 -0.00013 0.00000 0.00078 0.00078 1.01432 D31 -0.01170 0.00000 0.00000 -0.00215 -0.00215 -0.01384 D32 2.05922 0.00002 0.00000 -0.00443 -0.00443 2.05479 D33 -2.08146 0.00002 0.00000 -0.00471 -0.00471 -2.08617 D34 -2.08658 -0.00001 0.00000 -0.00024 -0.00024 -2.08682 D35 -0.01566 0.00001 0.00000 -0.00252 -0.00252 -0.01818 D36 2.12684 0.00001 0.00000 -0.00280 -0.00280 2.12404 D37 2.05414 -0.00002 0.00000 0.00042 0.00042 2.05456 D38 -2.15813 -0.00001 0.00000 -0.00186 -0.00186 -2.15999 D39 -0.01563 -0.00000 0.00000 -0.00214 -0.00214 -0.01777 D40 0.02855 -0.00019 0.00000 -0.00444 -0.00443 0.02412 D41 -3.11593 -0.00017 0.00000 -0.00209 -0.00209 -3.11802 D42 -2.10582 0.00011 0.00000 0.00165 0.00165 -2.10417 D43 1.03289 0.00013 0.00000 0.00399 0.00399 1.03688 D44 2.15426 0.00013 0.00000 0.00129 0.00129 2.15556 D45 -0.99022 0.00016 0.00000 0.00364 0.00364 -0.98658 D46 -0.00071 0.00015 0.00000 0.00346 0.00346 0.00275 D47 -3.13652 -0.00003 0.00000 -0.00110 -0.00110 -3.13762 D48 3.13571 0.00018 0.00000 0.00468 0.00468 3.14039 D49 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D50 0.00764 -0.00015 0.00000 -0.00326 -0.00326 0.00438 D51 -3.13223 -0.00020 0.00000 -0.00601 -0.00600 -3.13823 D52 -3.13974 0.00003 0.00000 0.00131 0.00131 -3.13843 D53 0.00358 -0.00002 0.00000 -0.00144 -0.00144 0.00214 D54 0.00288 -0.00018 0.00000 -0.00677 -0.00677 -0.00389 D55 -3.13010 -0.00015 0.00000 -0.00612 -0.00612 -3.13621 D56 -3.14043 -0.00014 0.00000 -0.00404 -0.00403 3.13872 D57 0.00978 -0.00011 0.00000 -0.00339 -0.00338 0.00640 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.068697 0.001800 NO RMS Displacement 0.022588 0.001200 NO Predicted change in Energy=-7.077145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089616 -0.636223 0.147983 2 6 0 0.006601 -0.003029 1.381954 3 7 0 1.251257 -0.017735 2.090450 4 6 0 2.408649 0.630127 1.630636 5 8 0 2.493992 1.237774 0.594846 6 6 0 3.505381 0.420484 2.663329 7 6 0 2.865394 -0.416605 3.774182 8 6 0 1.423904 -0.633426 3.339484 9 8 0 0.566254 -1.225133 3.942841 10 1 0 3.334021 -1.392307 3.910124 11 1 0 2.863119 0.075924 4.747388 12 1 0 4.350226 -0.069443 2.177376 13 1 0 3.852712 1.398520 2.999240 14 6 0 -1.299490 -0.625431 -0.535432 15 6 0 -2.409393 0.004425 0.018094 16 6 0 -2.307535 0.628003 1.257331 17 6 0 -1.098295 0.628125 1.942045 18 1 0 -1.012239 1.106793 2.908865 19 1 0 -3.169971 1.116944 1.693501 20 1 0 -3.352548 0.008380 -0.514856 21 1 0 -1.374403 -1.113217 -1.499576 22 1 0 0.779180 -1.122951 -0.275888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390280 0.000000 3 N 2.440009 1.432253 0.000000 4 C 3.169106 2.496510 1.403820 0.000000 5 O 3.222822 2.888987 2.314633 1.203902 0.000000 6 C 4.513048 3.750032 2.366707 1.520929 2.443254 7 C 4.682909 3.750532 2.366324 2.428796 3.603205 8 C 3.532199 2.497613 1.403199 2.342317 3.489917 9 O 3.895887 2.892212 2.314820 3.490372 4.581611 10 H 5.142632 4.403801 3.088458 3.184748 4.314400 11 H 5.511835 4.414983 3.109050 3.198097 4.327789 12 H 4.914456 4.416354 3.100620 2.134958 2.767458 13 H 5.273689 4.401422 3.098265 2.132797 2.766418 14 C 1.389593 2.402005 3.710911 4.474212 4.374879 15 C 2.410117 2.774383 4.206602 5.119113 5.088907 16 C 2.783538 2.401865 3.711612 4.730935 4.885219 17 C 2.415505 1.390270 2.441219 3.520743 3.884732 18 H 3.392906 2.145040 2.656648 3.682873 4.203034 19 H 3.866627 3.382604 4.581737 5.600174 5.770799 20 H 3.391400 3.857707 5.289926 6.179086 6.076585 21 H 2.143047 3.382737 4.580661 5.210466 4.987809 22 H 1.082301 2.144654 2.654037 3.059949 3.044960 6 7 8 9 10 6 C 0.000000 7 C 1.531109 0.000000 8 C 2.429086 1.521140 0.000000 9 O 3.603286 2.442991 1.204043 0.000000 10 H 2.206825 1.090911 2.133092 2.773004 0.000000 11 H 2.207832 1.090743 2.134645 2.759643 1.754554 12 H 1.090845 2.207949 3.198740 4.332543 2.405215 13 H 1.090885 2.206811 3.184914 4.309843 2.981186 14 C 5.866242 5.996886 4.736234 4.888310 6.466877 15 C 6.492682 6.489132 5.112010 5.076410 7.077116 16 C 5.984136 5.846788 4.455356 4.347959 6.553329 17 C 4.664460 4.489879 3.147353 3.195070 5.253656 18 H 4.576046 4.255062 3.024663 2.999771 5.112534 19 H 6.781293 6.565564 5.184278 4.950175 7.315167 20 H 7.569801 7.565664 6.171090 6.062148 8.139569 21 H 6.595021 6.802475 5.610456 5.779151 7.177186 22 H 4.295737 4.610236 3.704891 4.225335 4.911463 11 12 13 14 15 11 H 0.000000 12 H 2.972807 0.000000 13 H 2.405115 1.754393 0.000000 14 C 6.762204 6.291879 6.567760 0.000000 15 C 7.083129 7.096506 7.074227 1.391040 0.000000 16 C 6.262663 6.757122 6.447990 2.408578 1.391019 17 C 4.885456 5.498032 5.120902 2.783841 2.410304 18 H 4.411492 5.538469 4.874527 3.866043 3.394674 19 H 6.841646 7.628566 7.148588 3.391564 2.150155 20 H 8.144341 8.160080 8.136162 2.148764 1.083325 21 H 7.641676 6.883373 7.339680 1.083108 2.150267 22 H 5.568968 4.458784 5.150813 2.153081 3.394760 16 17 18 19 20 16 C 0.000000 17 C 1.389638 0.000000 18 H 2.152811 1.082252 0.000000 19 H 1.083099 2.143026 2.476493 0.000000 20 H 2.148635 3.391475 4.290154 2.477719 0.000000 21 H 3.391625 3.866945 4.949137 4.288756 2.478046 22 H 3.865799 3.392698 4.280606 4.948880 4.290477 21 22 21 H 0.000000 22 H 2.476979 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191940 0.5931459 0.4909657 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2706764451 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.22D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004912 0.010772 0.005459 Rot= 0.999995 -0.002540 -0.000166 -0.001775 Ang= -0.36 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893256203 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271770 0.000803948 -0.000419894 2 6 -0.000282316 -0.001653702 0.000424978 3 7 -0.000093960 0.001727399 0.000414016 4 6 0.000023390 -0.000890067 -0.000393365 5 8 0.000057333 0.000060336 -0.000055462 6 6 0.000045677 -0.000036821 0.000066096 7 6 -0.000002280 0.000081142 -0.000046887 8 6 -0.000014271 -0.000062910 -0.000005990 9 8 0.000007063 -0.000015536 0.000018365 10 1 -0.000004279 -0.000017151 0.000005581 11 1 0.000010494 -0.000004564 0.000012448 12 1 -0.000014447 -0.000014325 -0.000001653 13 1 -0.000017860 0.000004995 -0.000019683 14 6 0.000034767 -0.000034803 0.000037582 15 6 -0.000064358 -0.000001381 -0.000037744 16 6 0.000097690 0.000043734 0.000002246 17 6 -0.000000230 0.000016768 0.000024273 18 1 -0.000028356 -0.000003806 -0.000031119 19 1 -0.000013230 -0.000005188 0.000011454 20 1 0.000019217 -0.000011506 0.000006785 21 1 -0.000008451 0.000019922 -0.000019859 22 1 -0.000023363 -0.000006485 0.000007830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727399 RMS 0.000349508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855497 RMS 0.000124722 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 12 out of 61 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= -7.25D-05 DEPred=-7.08D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.1548D+00 3.1564D-01 Trust test= 1.02D+00 RLast= 1.05D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00553 0.00864 0.01862 0.02065 Eigenvalues --- 0.02182 0.02202 0.02212 0.02228 0.02240 Eigenvalues --- 0.02328 0.02430 0.02595 0.03529 0.03829 Eigenvalues --- 0.04839 0.05220 0.05685 0.08363 0.08664 Eigenvalues --- 0.09087 0.10797 0.14959 0.15696 0.15792 Eigenvalues --- 0.15981 0.15992 0.19858 0.21786 0.21877 Eigenvalues --- 0.22435 0.23113 0.24126 0.25823 0.26735 Eigenvalues --- 0.27478 0.28870 0.29237 0.31263 0.34669 Eigenvalues --- 0.34674 0.34700 0.34758 0.35543 0.35607 Eigenvalues --- 0.35616 0.35661 0.35873 0.37487 0.40440 Eigenvalues --- 0.42707 0.43853 0.46794 0.47223 0.47496 Eigenvalues --- 0.47975 0.51469 0.99225 1.020131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.92096133D-07 EMin= 6.24956434D-04 Quartic linear search produced a step of 0.04326. Iteration 1 RMS(Cart)= 0.00170670 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62725 -0.00001 -0.00006 -0.00003 -0.00009 2.62716 R2 2.62595 -0.00002 0.00001 -0.00003 -0.00003 2.62592 R3 2.04525 -0.00002 0.00003 -0.00004 -0.00002 2.04524 R4 2.70657 -0.00001 0.00004 -0.00012 -0.00008 2.70648 R5 2.62723 -0.00001 -0.00005 -0.00001 -0.00006 2.62717 R6 2.65284 -0.00015 -0.00005 -0.00053 -0.00058 2.65226 R7 2.65166 0.00004 -0.00008 0.00018 0.00010 2.65176 R8 2.27505 0.00008 -0.00002 0.00015 0.00013 2.27518 R9 2.87414 0.00003 0.00002 0.00020 0.00022 2.87436 R10 2.89338 -0.00005 0.00006 -0.00023 -0.00017 2.89321 R11 2.06140 -0.00000 -0.00001 0.00003 0.00003 2.06142 R12 2.06147 -0.00001 -0.00000 -0.00006 -0.00007 2.06140 R13 2.87454 -0.00001 0.00003 -0.00002 0.00001 2.87455 R14 2.06152 0.00001 -0.00000 0.00000 -0.00000 2.06152 R15 2.06121 0.00001 -0.00001 0.00009 0.00009 2.06129 R16 2.27531 0.00001 -0.00001 -0.00001 -0.00002 2.27530 R17 2.62868 0.00000 0.00001 0.00000 0.00001 2.62869 R18 2.04678 0.00001 -0.00001 0.00003 0.00002 2.04680 R19 2.62865 0.00003 0.00001 0.00007 0.00007 2.62872 R20 2.04719 -0.00002 0.00000 -0.00006 -0.00006 2.04713 R21 2.62604 -0.00004 0.00001 -0.00010 -0.00009 2.62595 R22 2.04676 0.00001 -0.00001 0.00004 0.00003 2.04679 R23 2.04516 -0.00003 0.00003 -0.00007 -0.00004 2.04512 A1 2.08660 0.00000 -0.00002 0.00001 -0.00000 2.08660 A2 2.09079 0.00001 -0.00003 0.00002 -0.00001 2.09077 A3 2.10574 -0.00001 0.00005 -0.00003 0.00002 2.10576 A4 2.08808 -0.00004 -0.00001 -0.00009 -0.00010 2.08798 A5 2.10520 0.00001 0.00007 0.00002 0.00008 2.10529 A6 2.08980 0.00003 -0.00002 0.00007 0.00004 2.08984 A7 2.15281 0.00001 -0.00004 0.00015 0.00010 2.15291 A8 2.15526 -0.00003 -0.00004 -0.00022 -0.00026 2.15500 A9 1.97427 0.00003 0.00015 0.00009 0.00023 1.97450 A10 2.18118 0.00007 -0.00003 0.00031 0.00028 2.18146 A11 1.88441 -0.00001 -0.00007 0.00001 -0.00007 1.88435 A12 2.21759 -0.00006 0.00011 -0.00032 -0.00021 2.21738 A13 1.84063 0.00001 0.00000 0.00001 0.00001 1.84064 A14 1.89432 -0.00000 0.00002 -0.00035 -0.00033 1.89399 A15 1.89135 -0.00002 0.00001 0.00002 0.00003 1.89138 A16 1.98383 -0.00005 -0.00021 -0.00021 -0.00042 1.98341 A17 1.98214 0.00005 0.00018 0.00033 0.00051 1.98265 A18 1.86842 0.00001 -0.00001 0.00017 0.00017 1.86858 A19 1.84076 -0.00001 0.00001 0.00003 0.00003 1.84080 A20 1.98213 -0.00004 -0.00024 0.00054 0.00030 1.98243 A21 1.98377 0.00005 0.00021 -0.00040 -0.00019 1.98359 A22 1.89147 -0.00001 0.00002 0.00009 0.00012 1.89159 A23 1.89374 0.00001 -0.00001 -0.00014 -0.00015 1.89360 A24 1.86876 -0.00001 0.00001 -0.00013 -0.00012 1.86864 A25 1.88434 -0.00003 -0.00007 -0.00005 -0.00013 1.88421 A26 2.18223 0.00004 -0.00001 -0.00001 -0.00002 2.18221 A27 2.21662 -0.00001 0.00008 0.00007 0.00015 2.21677 A28 2.09730 0.00000 -0.00003 0.00003 -0.00000 2.09730 A29 2.08807 0.00001 0.00003 0.00007 0.00010 2.08817 A30 2.09781 -0.00001 0.00000 -0.00010 -0.00009 2.09771 A31 2.09331 -0.00002 0.00005 -0.00011 -0.00007 2.09324 A32 2.09503 0.00000 -0.00002 -0.00000 -0.00002 2.09501 A33 2.09485 0.00002 -0.00003 0.00012 0.00009 2.09494 A34 2.09754 0.00002 -0.00004 0.00012 0.00007 2.09762 A35 2.09766 -0.00001 0.00000 -0.00006 -0.00005 2.09761 A36 2.08798 -0.00001 0.00004 -0.00006 -0.00002 2.08796 A37 2.08636 -0.00002 -0.00001 -0.00006 -0.00008 2.08628 A38 2.09150 0.00004 -0.00004 0.00022 0.00018 2.09168 A39 2.10529 -0.00002 0.00006 -0.00016 -0.00010 2.10519 D1 3.13714 0.00019 0.00078 0.00037 0.00114 3.13829 D2 0.01080 -0.00016 -0.00071 0.00014 -0.00057 0.01023 D3 -0.01588 0.00021 0.00095 0.00042 0.00137 -0.01451 D4 3.14097 -0.00013 -0.00054 0.00019 -0.00035 3.14062 D5 -0.01028 0.00007 0.00028 0.00020 0.00047 -0.00980 D6 3.13525 0.00003 0.00022 -0.00043 -0.00020 3.13505 D7 -3.14034 0.00004 0.00010 0.00015 0.00025 -3.14009 D8 0.00518 0.00001 0.00005 -0.00048 -0.00043 0.00475 D9 1.15192 -0.00086 0.00000 0.00000 -0.00000 1.15192 D10 -2.03707 -0.00049 0.00132 0.00058 0.00190 -2.03517 D11 -2.00479 -0.00051 0.00148 0.00022 0.00170 -2.00309 D12 1.08941 -0.00015 0.00280 0.00080 0.00360 1.09301 D13 -0.00373 0.00015 0.00072 -0.00050 0.00023 -0.00351 D14 3.12866 0.00014 0.00070 -0.00013 0.00057 3.12923 D15 -3.13006 -0.00020 -0.00077 -0.00072 -0.00149 -3.13155 D16 0.00234 -0.00021 -0.00080 -0.00035 -0.00115 0.00119 D17 -0.02741 0.00020 0.00078 0.00076 0.00155 -0.02586 D18 3.11590 0.00019 0.00069 0.00102 0.00172 3.11762 D19 -3.12603 -0.00012 -0.00041 0.00025 -0.00016 -3.12619 D20 0.01728 -0.00014 -0.00050 0.00051 0.00001 0.01729 D21 -3.12500 -0.00018 -0.00076 0.00144 0.00068 -3.12431 D22 0.01713 -0.00020 -0.00086 0.00117 0.00031 0.01744 D23 -0.02645 0.00015 0.00044 0.00197 0.00241 -0.02404 D24 3.11568 0.00012 0.00034 0.00169 0.00203 3.11771 D25 -0.00089 0.00007 0.00035 -0.00272 -0.00237 -0.00326 D26 2.13085 0.00002 0.00012 -0.00315 -0.00304 2.12781 D27 -2.12904 0.00002 0.00013 -0.00312 -0.00300 -2.13204 D28 -3.14072 0.00005 0.00026 -0.00245 -0.00220 3.14027 D29 -1.00898 0.00000 0.00003 -0.00289 -0.00286 -1.01184 D30 1.01432 0.00000 0.00003 -0.00286 -0.00282 1.01149 D31 -0.01384 0.00001 -0.00009 0.00374 0.00365 -0.01020 D32 2.05479 -0.00002 -0.00019 0.00417 0.00398 2.05877 D33 -2.08617 -0.00002 -0.00020 0.00411 0.00391 -2.08226 D34 -2.08682 0.00003 -0.00001 0.00428 0.00427 -2.08254 D35 -0.01818 0.00000 -0.00011 0.00471 0.00460 -0.01358 D36 2.12404 0.00000 -0.00012 0.00465 0.00453 2.12858 D37 2.05456 0.00002 0.00002 0.00395 0.00397 2.05853 D38 -2.15999 -0.00001 -0.00008 0.00438 0.00430 -2.15569 D39 -0.01777 -0.00001 -0.00009 0.00432 0.00423 -0.01354 D40 0.02412 -0.00009 -0.00019 -0.00356 -0.00375 0.02037 D41 -3.11802 -0.00007 -0.00009 -0.00328 -0.00337 -3.12139 D42 -2.10417 -0.00004 0.00007 -0.00426 -0.00419 -2.10835 D43 1.03688 -0.00002 0.00017 -0.00398 -0.00380 1.03308 D44 2.15556 -0.00003 0.00006 -0.00408 -0.00403 2.15153 D45 -0.98658 -0.00001 0.00016 -0.00380 -0.00365 -0.99023 D46 0.00275 0.00003 0.00015 -0.00018 -0.00003 0.00272 D47 -3.13762 -0.00001 -0.00005 -0.00000 -0.00005 -3.13767 D48 3.14039 0.00006 0.00020 0.00044 0.00065 3.14104 D49 0.00002 0.00002 0.00000 0.00063 0.00063 0.00065 D50 0.00438 -0.00004 -0.00014 -0.00017 -0.00031 0.00407 D51 -3.13823 -0.00005 -0.00026 0.00034 0.00008 -3.13815 D52 -3.13843 0.00000 0.00006 -0.00036 -0.00030 -3.13873 D53 0.00214 -0.00000 -0.00006 0.00016 0.00010 0.00224 D54 -0.00389 -0.00005 -0.00029 0.00051 0.00022 -0.00367 D55 -3.13621 -0.00004 -0.00026 0.00014 -0.00013 -3.13634 D56 3.13872 -0.00004 -0.00017 -0.00000 -0.00018 3.13854 D57 0.00640 -0.00003 -0.00015 -0.00037 -0.00052 0.00588 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008656 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-4.220283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089641 -0.636739 0.148802 2 6 0 0.006190 -0.003647 1.382805 3 7 0 1.250968 -0.017460 2.091013 4 6 0 2.407559 0.631223 1.631270 5 8 0 2.492200 1.240509 0.596305 6 6 0 3.505303 0.420070 2.662751 7 6 0 2.865483 -0.415943 3.774386 8 6 0 1.424585 -0.635232 3.338944 9 8 0 0.567950 -1.229713 3.940998 10 1 0 3.335175 -1.390793 3.912739 11 1 0 2.861705 0.078444 4.746696 12 1 0 4.348424 -0.071743 2.175678 13 1 0 3.854903 1.397590 2.997693 14 6 0 -1.299233 -0.625712 -0.535077 15 6 0 -2.409101 0.004785 0.017798 16 6 0 -2.307388 0.628721 1.256909 17 6 0 -1.098562 0.628255 1.942260 18 1 0 -1.012783 1.107329 2.908880 19 1 0 -3.169822 1.118107 1.692628 20 1 0 -3.352002 0.008950 -0.515540 21 1 0 -1.373904 -1.113248 -1.499381 22 1 0 0.779191 -1.123755 -0.274640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390234 0.000000 3 N 2.439861 1.432209 0.000000 4 C 3.168824 2.496271 1.403515 0.000000 5 O 3.223387 2.889075 2.314582 1.203971 0.000000 6 C 4.512251 3.749879 2.366504 1.521046 2.443296 7 C 4.682560 3.750361 2.366261 2.428826 3.603244 8 C 3.531272 2.497443 1.403252 2.342284 3.490024 9 O 3.894200 2.891914 2.314847 3.490284 4.581670 10 H 5.144432 4.405324 3.090089 3.186553 4.316606 11 H 5.510223 4.413216 3.107463 3.196512 4.325814 12 H 4.911605 4.414553 3.099088 2.134830 2.768030 13 H 5.273907 4.402717 3.099179 2.132893 2.765555 14 C 1.389578 2.401951 3.710775 4.473618 4.374674 15 C 2.410106 2.774337 4.206521 5.118196 5.087675 16 C 2.783468 2.401745 3.711493 4.729786 4.883311 17 C 2.415496 1.390240 2.441182 3.519887 3.883301 18 H 3.392933 2.145106 2.656808 3.682079 4.201267 19 H 3.866575 3.382510 4.581660 5.598928 5.768483 20 H 3.391352 3.857632 5.289816 6.178071 6.075166 21 H 2.143106 3.382731 4.580572 5.209954 4.987869 22 H 1.082292 2.144597 2.653823 3.060070 3.046751 6 7 8 9 10 6 C 0.000000 7 C 1.531019 0.000000 8 C 2.429050 1.521146 0.000000 9 O 3.603296 2.443080 1.204035 0.000000 10 H 2.206952 1.090910 2.133183 2.772053 0.000000 11 H 2.207657 1.090789 2.134576 2.760750 1.754513 12 H 1.090859 2.207590 3.196802 4.330038 2.404984 13 H 1.090848 2.207057 3.186732 4.312378 2.980353 14 C 5.865436 5.996694 4.735748 4.887375 6.468861 15 C 6.492181 6.489237 5.112414 5.077235 7.079188 16 C 5.983920 5.847017 4.456463 4.350365 6.555180 17 C 4.664549 4.490065 3.148554 3.197540 5.255223 18 H 4.576680 4.255632 3.026918 3.004289 5.114009 19 H 6.781275 6.565968 5.185858 4.953622 7.316998 20 H 7.569227 7.565786 6.171531 6.063089 8.141700 21 H 6.594018 6.802298 5.609762 5.777723 7.179380 22 H 4.294573 4.609580 3.703131 4.222257 4.913096 11 12 13 14 15 11 H 0.000000 12 H 2.973722 0.000000 13 H 2.405327 1.754483 0.000000 14 C 6.760649 6.288967 6.568054 0.000000 15 C 7.081617 7.094113 7.075127 1.391044 0.000000 16 C 6.261066 6.755340 6.449443 2.408567 1.391057 17 C 4.883735 5.496739 5.122756 2.783864 2.410349 18 H 4.409969 5.538080 4.877140 3.866048 3.394652 19 H 6.840143 7.627129 7.150389 3.391559 2.150172 20 H 8.142857 8.157557 8.136990 2.148729 1.083296 21 H 7.640288 6.880104 7.339510 1.083121 2.150224 22 H 5.567402 4.455358 5.150276 2.153073 3.394750 16 17 18 19 20 16 C 0.000000 17 C 1.389592 0.000000 18 H 2.152690 1.082232 0.000000 19 H 1.083117 2.142986 2.476329 0.000000 20 H 2.148700 3.391506 4.290110 2.477787 0.000000 21 H 3.391606 3.866981 4.949156 4.288728 2.477932 22 H 3.865719 3.392660 4.280620 4.948817 4.290432 21 22 21 H 0.000000 22 H 2.477079 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191892 0.5930845 0.4910834 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2797942720 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000225 0.001629 0.000191 Rot= 1.000000 -0.000366 -0.000020 -0.000206 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893256655 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244637 0.000756071 -0.000411102 2 6 -0.000235997 -0.001525861 0.000352239 3 7 -0.000234921 0.001555254 0.000479716 4 6 0.000200989 -0.000789058 -0.000428170 5 8 0.000022859 0.000010752 -0.000000445 6 6 0.000015906 0.000000300 0.000007644 7 6 -0.000001343 0.000005222 -0.000005512 8 6 0.000009571 -0.000004590 0.000006542 9 8 0.000013083 0.000000959 0.000006768 10 1 -0.000002038 -0.000003281 0.000003895 11 1 0.000001370 -0.000002214 -0.000000876 12 1 -0.000002827 -0.000000349 -0.000003623 13 1 -0.000001987 -0.000001068 -0.000001243 14 6 0.000010488 -0.000006784 0.000001844 15 6 -0.000018493 0.000001159 -0.000003393 16 6 0.000014578 -0.000004318 -0.000000189 17 6 -0.000008805 0.000010001 0.000008539 18 1 -0.000007920 -0.000001233 -0.000012401 19 1 -0.000003310 -0.000000260 0.000001895 20 1 0.000003310 0.000000766 0.000000230 21 1 -0.000003588 0.000002356 -0.000002398 22 1 -0.000015562 -0.000003823 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555254 RMS 0.000322442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828947 RMS 0.000118972 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 12 out of 61 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= -4.53D-07 DEPred=-4.22D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.83D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00553 0.00820 0.01871 0.02052 Eigenvalues --- 0.02186 0.02199 0.02212 0.02229 0.02239 Eigenvalues --- 0.02335 0.02485 0.02611 0.03535 0.03834 Eigenvalues --- 0.04839 0.05195 0.05676 0.08312 0.08664 Eigenvalues --- 0.09089 0.10812 0.14982 0.15650 0.15727 Eigenvalues --- 0.15978 0.15994 0.19716 0.21453 0.21838 Eigenvalues --- 0.22437 0.23016 0.24149 0.25965 0.26596 Eigenvalues --- 0.27257 0.28856 0.29244 0.31288 0.34655 Eigenvalues --- 0.34674 0.34699 0.34759 0.35544 0.35610 Eigenvalues --- 0.35618 0.35660 0.35872 0.37038 0.40426 Eigenvalues --- 0.42677 0.43781 0.46751 0.47218 0.47434 Eigenvalues --- 0.47904 0.52424 0.99158 1.020581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.81029776D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06957 -0.06957 Iteration 1 RMS(Cart)= 0.00025954 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62716 0.00001 -0.00001 0.00002 0.00002 2.62718 R2 2.62592 0.00000 -0.00000 -0.00000 -0.00000 2.62592 R3 2.04524 -0.00001 -0.00000 -0.00002 -0.00002 2.04522 R4 2.70648 0.00004 -0.00001 0.00007 0.00007 2.70655 R5 2.62717 0.00001 -0.00000 0.00002 0.00002 2.62719 R6 2.65226 -0.00002 -0.00004 -0.00005 -0.00009 2.65217 R7 2.65176 0.00002 0.00001 0.00004 0.00005 2.65181 R8 2.27518 0.00001 0.00001 0.00001 0.00002 2.27519 R9 2.87436 0.00001 0.00002 0.00004 0.00005 2.87441 R10 2.89321 -0.00001 -0.00001 -0.00003 -0.00004 2.89316 R11 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R12 2.06140 -0.00000 -0.00000 -0.00000 -0.00001 2.06140 R13 2.87455 -0.00001 0.00000 -0.00001 -0.00001 2.87454 R14 2.06152 0.00000 -0.00000 0.00001 0.00001 2.06153 R15 2.06129 -0.00000 0.00001 -0.00000 0.00000 2.06129 R16 2.27530 -0.00001 -0.00000 -0.00001 -0.00001 2.27529 R17 2.62869 0.00000 0.00000 0.00001 0.00001 2.62870 R18 2.04680 0.00000 0.00000 0.00001 0.00001 2.04681 R19 2.62872 0.00000 0.00000 0.00000 0.00001 2.62872 R20 2.04713 -0.00000 -0.00000 -0.00001 -0.00001 2.04712 R21 2.62595 -0.00000 -0.00001 -0.00001 -0.00001 2.62594 R22 2.04679 0.00000 0.00000 0.00001 0.00001 2.04681 R23 2.04512 -0.00001 -0.00000 -0.00002 -0.00003 2.04510 A1 2.08660 0.00001 -0.00000 0.00002 0.00002 2.08662 A2 2.09077 0.00001 -0.00000 0.00005 0.00004 2.09082 A3 2.10576 -0.00001 0.00000 -0.00006 -0.00006 2.10570 A4 2.08798 -0.00000 -0.00001 -0.00001 -0.00002 2.08796 A5 2.10529 -0.00001 0.00001 -0.00003 -0.00002 2.10526 A6 2.08984 0.00002 0.00000 0.00004 0.00004 2.08988 A7 2.15291 0.00002 0.00001 0.00007 0.00007 2.15298 A8 2.15500 0.00001 -0.00002 0.00001 -0.00001 2.15499 A9 1.97450 -0.00001 0.00002 -0.00007 -0.00005 1.97444 A10 2.18146 0.00002 0.00002 0.00005 0.00007 2.18153 A11 1.88435 0.00001 -0.00000 0.00005 0.00005 1.88439 A12 2.21738 -0.00003 -0.00001 -0.00010 -0.00012 2.21726 A13 1.84064 -0.00000 0.00000 -0.00002 -0.00002 1.84062 A14 1.89399 -0.00000 -0.00002 -0.00005 -0.00007 1.89392 A15 1.89138 -0.00000 0.00000 -0.00001 -0.00000 1.89137 A16 1.98341 -0.00004 -0.00003 0.00004 0.00001 1.98343 A17 1.98265 0.00004 0.00004 0.00001 0.00004 1.98270 A18 1.86858 0.00000 0.00001 0.00002 0.00003 1.86861 A19 1.84080 -0.00000 0.00000 -0.00001 -0.00001 1.84079 A20 1.98243 -0.00004 0.00002 0.00005 0.00007 1.98251 A21 1.98359 0.00004 -0.00001 0.00001 -0.00000 1.98359 A22 1.89159 -0.00000 0.00001 -0.00004 -0.00003 1.89156 A23 1.89360 -0.00000 -0.00001 0.00001 -0.00000 1.89360 A24 1.86864 -0.00000 -0.00001 -0.00003 -0.00004 1.86861 A25 1.88421 0.00001 -0.00001 0.00004 0.00003 1.88424 A26 2.18221 0.00001 -0.00000 0.00001 0.00000 2.18221 A27 2.21677 -0.00002 0.00001 -0.00005 -0.00004 2.21673 A28 2.09730 0.00000 -0.00000 0.00001 0.00001 2.09731 A29 2.08817 0.00000 0.00001 0.00001 0.00002 2.08819 A30 2.09771 -0.00001 -0.00001 -0.00002 -0.00002 2.09769 A31 2.09324 -0.00001 -0.00000 -0.00003 -0.00004 2.09321 A32 2.09501 0.00000 -0.00000 0.00001 0.00001 2.09501 A33 2.09494 0.00000 0.00001 0.00002 0.00003 2.09497 A34 2.09762 0.00001 0.00001 0.00003 0.00004 2.09766 A35 2.09761 -0.00001 -0.00000 -0.00001 -0.00002 2.09759 A36 2.08796 -0.00000 -0.00000 -0.00002 -0.00002 2.08794 A37 2.08628 0.00000 -0.00001 -0.00000 -0.00001 2.08627 A38 2.09168 0.00001 0.00001 0.00005 0.00006 2.09175 A39 2.10519 -0.00001 -0.00001 -0.00005 -0.00005 2.10513 D1 3.13829 0.00016 0.00008 -0.00009 -0.00001 3.13828 D2 0.01023 -0.00015 -0.00004 -0.00005 -0.00009 0.01014 D3 -0.01451 0.00019 0.00009 0.00005 0.00015 -0.01436 D4 3.14062 -0.00012 -0.00002 0.00009 0.00007 3.14069 D5 -0.00980 0.00006 0.00003 -0.00000 0.00003 -0.00977 D6 3.13505 0.00004 -0.00001 -0.00001 -0.00003 3.13502 D7 -3.14009 0.00003 0.00002 -0.00014 -0.00012 -3.14022 D8 0.00475 0.00002 -0.00003 -0.00015 -0.00018 0.00457 D9 1.15192 -0.00083 -0.00000 0.00000 -0.00000 1.15192 D10 -2.03517 -0.00049 0.00013 0.00030 0.00043 -2.03474 D11 -2.00309 -0.00052 0.00012 -0.00004 0.00008 -2.00301 D12 1.09301 -0.00018 0.00025 0.00026 0.00051 1.09351 D13 -0.00351 0.00015 0.00002 0.00008 0.00010 -0.00341 D14 3.12923 0.00013 0.00004 0.00006 0.00010 3.12933 D15 -3.13155 -0.00016 -0.00010 0.00012 0.00002 -3.13153 D16 0.00119 -0.00018 -0.00008 0.00010 0.00002 0.00121 D17 -0.02586 0.00020 0.00011 0.00034 0.00045 -0.02542 D18 3.11762 0.00018 0.00012 0.00034 0.00046 3.11808 D19 -3.12619 -0.00011 -0.00001 0.00007 0.00006 -3.12613 D20 0.01729 -0.00013 0.00000 0.00007 0.00007 0.01736 D21 -3.12431 -0.00018 0.00005 -0.00036 -0.00031 -3.12462 D22 0.01744 -0.00020 0.00002 -0.00034 -0.00032 0.01712 D23 -0.02404 0.00013 0.00017 -0.00009 0.00008 -0.02396 D24 3.11771 0.00011 0.00014 -0.00007 0.00007 3.11778 D25 -0.00326 0.00008 -0.00017 -0.00003 -0.00019 -0.00345 D26 2.12781 0.00003 -0.00021 -0.00001 -0.00022 2.12759 D27 -2.13204 0.00003 -0.00021 -0.00002 -0.00023 -2.13227 D28 3.14027 0.00006 -0.00015 -0.00002 -0.00018 3.14009 D29 -1.01184 0.00001 -0.00020 -0.00001 -0.00021 -1.01205 D30 1.01149 0.00001 -0.00020 -0.00002 -0.00021 1.01128 D31 -0.01020 0.00000 0.00025 -0.00002 0.00023 -0.00997 D32 2.05877 -0.00002 0.00028 -0.00004 0.00023 2.05900 D33 -2.08226 -0.00002 0.00027 -0.00003 0.00024 -2.08202 D34 -2.08254 0.00002 0.00030 0.00002 0.00032 -2.08222 D35 -0.01358 0.00000 0.00032 0.00000 0.00032 -0.01326 D36 2.12858 0.00000 0.00032 0.00001 0.00033 2.12890 D37 2.05853 0.00002 0.00028 -0.00004 0.00024 2.05877 D38 -2.15569 -0.00000 0.00030 -0.00006 0.00024 -2.15545 D39 -0.01354 -0.00000 0.00029 -0.00005 0.00024 -0.01329 D40 0.02037 -0.00008 -0.00026 0.00006 -0.00020 0.02017 D41 -3.12139 -0.00006 -0.00023 0.00005 -0.00019 -3.12157 D42 -2.10835 -0.00003 -0.00029 0.00003 -0.00026 -2.10862 D43 1.03308 -0.00001 -0.00026 0.00001 -0.00025 1.03282 D44 2.15153 -0.00003 -0.00028 0.00008 -0.00020 2.15132 D45 -0.99023 -0.00001 -0.00025 0.00006 -0.00019 -0.99042 D46 0.00272 0.00003 -0.00000 0.00001 0.00001 0.00273 D47 -3.13767 -0.00001 -0.00000 -0.00001 -0.00001 -3.13768 D48 3.14104 0.00005 0.00004 0.00002 0.00007 3.14111 D49 0.00065 0.00001 0.00004 0.00001 0.00005 0.00070 D50 0.00407 -0.00003 -0.00002 0.00003 0.00001 0.00407 D51 -3.13815 -0.00005 0.00001 0.00002 0.00003 -3.13813 D52 -3.13873 0.00001 -0.00002 0.00004 0.00002 -3.13871 D53 0.00224 -0.00001 0.00001 0.00003 0.00004 0.00228 D54 -0.00367 -0.00006 0.00002 -0.00007 -0.00006 -0.00373 D55 -3.13634 -0.00004 -0.00001 -0.00006 -0.00006 -3.13640 D56 3.13854 -0.00004 -0.00001 -0.00007 -0.00008 3.13846 D57 0.00588 -0.00002 -0.00004 -0.00005 -0.00008 0.00579 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.110075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4322 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3902 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4033 -DE/DX = 0.0 ! ! R8 R(4,5) 1.204 -DE/DX = 0.0 ! ! R9 R(4,6) 1.521 -DE/DX = 0.0 ! ! R10 R(6,7) 1.531 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5211 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.204 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5532 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7924 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.6512 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6325 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.624 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3525 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4722 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.1303 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9885 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.965 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.0464 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4609 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.5177 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3678 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6411 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.5978 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.062 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4698 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5851 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6512 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.38 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4952 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0653 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.9572 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.0313 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.0115 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1664 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6434 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.19 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9339 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0349 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0311 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1846 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1842 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6313 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.535 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.8446 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6184 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.8105 -DE/DX = 0.0002 ! ! D2 D(14,1,2,17) 0.5862 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.8314 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) 179.9443 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.5617 -DE/DX = 0.0001 ! ! D6 D(2,1,14,21) 179.6249 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.9142 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.2724 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 66.0002 -DE/DX = -0.0008 ! ! D10 D(1,2,3,8) -116.6066 -DE/DX = -0.0005 ! ! D11 D(17,2,3,4) -114.7686 -DE/DX = -0.0005 ! ! D12 D(17,2,3,8) 62.6247 -DE/DX = -0.0002 ! ! D13 D(1,2,17,16) -0.2009 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.2917 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.4244 -DE/DX = -0.0002 ! ! D16 D(3,2,17,18) 0.0682 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) -1.4819 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.6264 -DE/DX = 0.0002 ! ! D19 D(8,3,4,5) -179.1176 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 0.9907 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.0099 -DE/DX = -0.0002 ! ! D22 D(2,3,8,9) 0.9992 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.3775 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.6316 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.1869 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 121.9146 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.157 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.9243 -DE/DX = 0.0001 ! ! D29 D(5,4,6,12) -57.9742 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.9542 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.5842 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 117.9588 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.3049 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.3209 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.7779 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 121.9584 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 117.9451 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.5119 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.7756 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 1.167 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -178.8424 -DE/DX = -0.0001 ! ! D42 D(10,7,8,3) -120.7997 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 59.1909 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 123.2734 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -56.7359 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1558 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.7753 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9682 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0371 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.233 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8029 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8359 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1283 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.2105 -DE/DX = -0.0001 ! ! D55 D(15,16,17,18) -179.699 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.8252 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.3367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01656371 RMS(Int)= 0.00737399 Iteration 2 RMS(Cart)= 0.00016755 RMS(Int)= 0.00737337 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00737337 Iteration 1 RMS(Cart)= 0.00979519 RMS(Int)= 0.00435008 Iteration 2 RMS(Cart)= 0.00578704 RMS(Int)= 0.00484767 Iteration 3 RMS(Cart)= 0.00341662 RMS(Int)= 0.00552210 Iteration 4 RMS(Cart)= 0.00201635 RMS(Int)= 0.00600944 Iteration 5 RMS(Cart)= 0.00118970 RMS(Int)= 0.00632046 Iteration 6 RMS(Cart)= 0.00070186 RMS(Int)= 0.00651085 Iteration 7 RMS(Cart)= 0.00041403 RMS(Int)= 0.00662534 Iteration 8 RMS(Cart)= 0.00024423 RMS(Int)= 0.00669358 Iteration 9 RMS(Cart)= 0.00014406 RMS(Int)= 0.00673408 Iteration 10 RMS(Cart)= 0.00008497 RMS(Int)= 0.00675805 Iteration 11 RMS(Cart)= 0.00005012 RMS(Int)= 0.00677221 Iteration 12 RMS(Cart)= 0.00002956 RMS(Int)= 0.00678058 Iteration 13 RMS(Cart)= 0.00001744 RMS(Int)= 0.00678552 Iteration 14 RMS(Cart)= 0.00001029 RMS(Int)= 0.00678843 Iteration 15 RMS(Cart)= 0.00000607 RMS(Int)= 0.00679015 Iteration 16 RMS(Cart)= 0.00000358 RMS(Int)= 0.00679116 Iteration 17 RMS(Cart)= 0.00000211 RMS(Int)= 0.00679176 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00679212 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00679232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102675 -0.668463 0.153370 2 6 0 0.017710 0.006842 1.362868 3 7 0 1.262096 -0.025730 2.071246 4 6 0 2.409043 0.664325 1.648199 5 8 0 2.491661 1.309816 0.635163 6 6 0 3.500725 0.441490 2.683563 7 6 0 2.864377 -0.435534 3.764863 8 6 0 1.431409 -0.665095 3.309177 9 8 0 0.577188 -1.284397 3.889314 10 1 0 3.346416 -1.406673 3.885958 11 1 0 2.843734 0.036367 4.748117 12 1 0 4.358062 -0.017663 2.189353 13 1 0 3.827661 1.414276 3.053563 14 6 0 -1.318799 -0.660156 -0.518892 15 6 0 -2.413874 0.002628 0.025467 16 6 0 -2.291700 0.657841 1.246370 17 6 0 -1.076130 0.660051 1.919666 18 1 0 -0.976096 1.159877 2.874356 19 1 0 -3.144041 1.167794 1.678418 20 1 0 -3.362255 0.003776 -0.498078 21 1 0 -1.410718 -1.176920 -1.466411 22 1 0 0.753406 -1.184454 -0.261733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390473 0.000000 3 N 2.440072 1.432255 0.000000 4 C 3.212408 2.496431 1.403792 0.000000 5 O 3.297922 2.889243 2.314702 1.204045 0.000000 6 C 4.540745 3.750273 2.367423 1.520988 2.442978 7 C 4.679801 3.750839 2.367190 2.428433 3.602803 8 C 3.508923 2.497631 1.403541 2.341362 3.489235 9 O 3.846930 2.891928 2.314890 3.489386 4.580901 10 H 5.135503 4.409568 3.089430 3.189870 4.321757 11 H 5.503618 4.409897 3.109835 3.192613 4.319955 12 H 4.946406 4.418408 3.098229 2.134627 2.767880 13 H 5.310034 4.399437 3.101724 2.133062 2.764862 14 C 1.389591 2.402533 3.711109 4.510802 4.442099 15 C 2.410055 2.775115 4.206990 5.131435 5.113193 16 C 2.783085 2.402238 3.711758 4.717890 4.866127 17 C 2.415029 1.390393 2.441428 3.495732 3.847243 18 H 3.392559 2.145165 2.657094 3.634308 4.130593 19 H 3.866203 3.382906 4.581796 5.575943 5.733210 20 H 3.391335 3.858405 5.290266 6.192795 6.103958 21 H 2.143174 3.383271 4.580850 5.261326 5.082228 22 H 1.082327 2.144706 2.654090 3.131606 3.169753 6 7 8 9 10 6 C 0.000000 7 C 1.530791 0.000000 8 C 2.428579 1.521100 0.000000 9 O 3.602721 2.442804 1.204072 0.000000 10 H 2.210265 1.090934 2.133041 2.771928 0.000000 11 H 2.204120 1.090827 2.134774 2.760288 1.754528 12 H 1.090913 2.210869 3.199761 4.334685 2.414797 13 H 1.090917 2.203557 3.182947 4.306611 2.980307 14 C 5.890429 5.991659 4.713574 4.839083 6.459429 15 C 6.499274 6.483441 5.100471 5.052940 7.076048 16 C 5.971978 5.841525 4.457227 4.357518 6.558810 17 C 4.645311 4.486944 3.158244 3.223951 5.262753 18 H 4.538106 4.252949 3.052159 3.068763 5.127829 19 H 6.759494 6.559345 5.191686 4.974822 7.323056 20 H 7.577264 7.558876 6.158067 6.035546 8.137285 21 H 6.630521 6.796494 5.580850 5.713765 7.164563 22 H 4.343526 4.607663 3.671623 4.155988 4.896572 11 12 13 14 15 11 H 0.000000 12 H 2.973782 0.000000 13 H 2.395467 1.754604 0.000000 14 C 6.749311 6.322510 6.599376 0.000000 15 C 7.067319 7.109284 7.079469 1.390970 0.000000 16 C 6.246690 6.750174 6.425319 2.408278 1.390984 17 C 4.873854 5.482926 5.089376 2.783594 2.410343 18 H 4.400495 5.505367 4.813826 3.865759 3.394495 19 H 6.823242 7.612353 7.110303 3.391325 2.150118 20 H 8.126372 8.174719 8.142393 2.148709 1.083294 21 H 7.628419 6.927287 7.388172 1.083184 2.150198 22 H 5.564033 4.512511 5.214942 2.152918 3.394600 16 17 18 19 20 16 C 0.000000 17 C 1.389583 0.000000 18 H 2.152485 1.082250 0.000000 19 H 1.083145 2.142956 2.475947 0.000000 20 H 2.148718 3.391540 4.289945 2.477840 0.000000 21 H 3.391409 3.866772 4.948916 4.288595 2.477944 22 H 3.865371 3.392330 4.280434 4.948470 4.290270 21 22 21 H 0.000000 22 H 2.476841 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197441 0.5892349 0.4935541 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0218968288 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.22D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005574 0.032086 -0.007332 Rot= 0.999980 -0.005587 0.000229 -0.002854 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892960211 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605843 0.001923328 -0.000779994 2 6 -0.001635581 -0.004799870 0.001449361 3 7 0.000718146 0.003647150 0.001176092 4 6 0.000238634 -0.000994316 -0.001156356 5 8 -0.000210954 -0.000033124 0.000133096 6 6 0.000033683 0.000149336 0.000038573 7 6 -0.000055110 0.000144269 0.000073971 8 6 -0.000490409 -0.000695128 -0.000154537 9 8 0.000066182 0.000154062 -0.000026551 10 1 0.000191127 0.000103304 -0.000218714 11 1 -0.000190859 -0.000266990 0.000103106 12 1 -0.000072418 -0.000213026 0.000205667 13 1 0.000070787 0.000052768 -0.000307014 14 6 0.000058270 0.000002912 -0.000192461 15 6 0.000009911 -0.000133556 0.000122711 16 6 -0.000039394 0.000168245 -0.000013040 17 6 0.000534758 0.000723539 -0.000576238 18 1 0.000043736 0.000101619 0.000037228 19 1 0.000001307 -0.000024753 -0.000002374 20 1 0.000013559 0.000025567 -0.000003422 21 1 -0.000019484 -0.000001386 0.000041079 22 1 0.000128267 -0.000033951 0.000049818 ------------------------------------------------------------------- Cartesian Forces: Max 0.004799870 RMS 0.000893216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487755 RMS 0.000278451 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00557 0.00827 0.01875 0.02053 Eigenvalues --- 0.02187 0.02199 0.02212 0.02229 0.02240 Eigenvalues --- 0.02336 0.02487 0.02612 0.03537 0.03838 Eigenvalues --- 0.04842 0.05191 0.05676 0.08312 0.08660 Eigenvalues --- 0.09089 0.10810 0.14980 0.15650 0.15727 Eigenvalues --- 0.15978 0.15993 0.19709 0.21451 0.21833 Eigenvalues --- 0.22432 0.23004 0.24075 0.25937 0.26584 Eigenvalues --- 0.27224 0.28853 0.29242 0.31284 0.34655 Eigenvalues --- 0.34674 0.34699 0.34759 0.35542 0.35610 Eigenvalues --- 0.35618 0.35660 0.35871 0.37032 0.40414 Eigenvalues --- 0.42674 0.43762 0.46747 0.47216 0.47434 Eigenvalues --- 0.47890 0.52378 0.99158 1.020571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53031217D-04 EMin= 6.23815433D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02481254 RMS(Int)= 0.00020757 Iteration 2 RMS(Cart)= 0.00040861 RMS(Int)= 0.00004310 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004310 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000197 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62761 -0.00033 0.00000 -0.00122 -0.00120 2.62641 R2 2.62595 -0.00000 0.00000 0.00017 0.00017 2.62611 R3 2.04530 0.00010 0.00000 0.00031 0.00031 2.04562 R4 2.70657 0.00015 0.00000 0.00156 0.00156 2.70814 R5 2.62746 -0.00028 0.00000 -0.00087 -0.00085 2.62661 R6 2.65278 -0.00035 0.00000 -0.00226 -0.00224 2.65055 R7 2.65231 -0.00018 0.00000 -0.00116 -0.00114 2.65117 R8 2.27532 -0.00014 0.00000 -0.00014 -0.00014 2.27518 R9 2.87425 0.00001 0.00000 0.00111 0.00111 2.87536 R10 2.89278 0.00024 0.00000 0.00091 0.00089 2.89366 R11 2.06153 -0.00006 0.00000 -0.00013 -0.00013 2.06140 R12 2.06153 -0.00004 0.00000 -0.00021 -0.00021 2.06133 R13 2.87446 0.00003 0.00000 0.00061 0.00060 2.87507 R14 2.06157 -0.00003 0.00000 0.00002 0.00002 2.06159 R15 2.06136 -0.00002 0.00000 -0.00011 -0.00011 2.06125 R16 2.27537 -0.00014 0.00000 -0.00027 -0.00027 2.27510 R17 2.62855 0.00006 0.00000 0.00025 0.00024 2.62879 R18 2.04692 -0.00003 0.00000 -0.00010 -0.00010 2.04682 R19 2.62858 0.00005 0.00000 0.00030 0.00028 2.62886 R20 2.04713 -0.00001 0.00000 -0.00009 -0.00009 2.04704 R21 2.62593 0.00001 0.00000 0.00000 -0.00000 2.62593 R22 2.04685 -0.00001 0.00000 0.00002 0.00002 2.04687 R23 2.04516 0.00008 0.00000 0.00038 0.00038 2.04553 A1 2.08712 -0.00001 0.00000 -0.00031 -0.00029 2.08683 A2 2.09055 -0.00009 0.00000 -0.00026 -0.00028 2.09027 A3 2.10544 0.00011 0.00000 0.00064 0.00062 2.10605 A4 2.08793 -0.00018 0.00000 0.00021 0.00000 2.08793 A5 2.10411 0.00024 0.00000 0.00157 0.00142 2.10553 A6 2.08994 -0.00000 0.00000 -0.00012 -0.00034 2.08961 A7 2.15272 -0.00033 0.00000 0.00059 0.00039 2.15312 A8 2.15484 -0.00019 0.00000 -0.00132 -0.00152 2.15332 A9 1.97269 0.00056 0.00000 0.00317 0.00306 1.97575 A10 2.18113 -0.00008 0.00000 0.00030 0.00028 2.18141 A11 1.88522 -0.00024 0.00000 -0.00136 -0.00133 1.88389 A12 2.21683 0.00033 0.00000 0.00107 0.00105 2.21788 A13 1.84046 -0.00002 0.00000 0.00001 -0.00001 1.84045 A14 1.89373 0.00016 0.00000 -0.00026 -0.00026 1.89347 A15 1.89160 -0.00016 0.00000 0.00005 0.00005 1.89166 A16 1.98839 -0.00032 0.00000 -0.00478 -0.00477 1.98361 A17 1.97783 0.00034 0.00000 0.00481 0.00481 1.98264 A18 1.86862 -0.00001 0.00000 0.00017 0.00018 1.86880 A19 1.84052 0.00007 0.00000 0.00015 0.00013 1.84065 A20 1.98749 -0.00035 0.00000 -0.00465 -0.00464 1.98285 A21 1.97874 0.00034 0.00000 0.00478 0.00478 1.98352 A22 1.89143 0.00013 0.00000 0.00025 0.00025 1.89168 A23 1.89388 -0.00021 0.00000 -0.00026 -0.00026 1.89362 A24 1.86859 0.00001 0.00000 -0.00026 -0.00026 1.86833 A25 1.88507 -0.00036 0.00000 -0.00144 -0.00141 1.88365 A26 2.18179 0.00017 0.00000 -0.00016 -0.00018 2.18161 A27 2.21633 0.00019 0.00000 0.00161 0.00160 2.21792 A28 2.09730 -0.00012 0.00000 -0.00058 -0.00058 2.09672 A29 2.08818 0.00007 0.00000 0.00077 0.00077 2.08895 A30 2.09769 0.00004 0.00000 -0.00018 -0.00018 2.09751 A31 2.09301 0.00005 0.00000 0.00067 0.00064 2.09365 A32 2.09508 -0.00002 0.00000 -0.00035 -0.00034 2.09474 A33 2.09508 -0.00003 0.00000 -0.00029 -0.00028 2.09479 A34 2.09771 -0.00008 0.00000 -0.00050 -0.00051 2.09720 A35 2.09759 0.00003 0.00000 -0.00010 -0.00009 2.09750 A36 2.08788 0.00005 0.00000 0.00060 0.00061 2.08849 A37 2.08681 -0.00007 0.00000 -0.00044 -0.00041 2.08639 A38 2.09153 0.00002 0.00000 -0.00024 -0.00025 2.09128 A39 2.10483 0.00005 0.00000 0.00067 0.00066 2.10549 D1 3.11754 0.00059 0.00000 0.01826 0.01827 3.13581 D2 0.02857 -0.00055 0.00000 -0.01828 -0.01830 0.01027 D3 -0.03758 0.00068 0.00000 0.02396 0.02397 -0.01361 D4 -3.12656 -0.00046 0.00000 -0.01258 -0.01260 -3.13916 D5 -0.01707 0.00021 0.00000 0.00760 0.00759 -0.00948 D6 3.13011 0.00017 0.00000 0.00513 0.00513 3.13524 D7 3.13817 0.00012 0.00000 0.00186 0.00185 3.14002 D8 0.00217 0.00007 0.00000 -0.00061 -0.00061 0.00155 D9 1.25663 -0.00149 0.00000 0.00000 0.00001 1.25664 D10 -1.97292 -0.00069 0.00000 0.03674 0.03672 -1.93620 D11 -1.93714 -0.00035 0.00000 0.03629 0.03629 -1.90086 D12 1.11649 0.00045 0.00000 0.07303 0.07300 1.18949 D13 -0.02183 0.00054 0.00000 0.01798 0.01799 -0.00384 D14 3.11338 0.00051 0.00000 0.01753 0.01754 3.13092 D15 -3.11074 -0.00060 0.00000 -0.01862 -0.01862 -3.12936 D16 0.02447 -0.00063 0.00000 -0.01907 -0.01907 0.00539 D17 -0.04994 0.00039 0.00000 0.02331 0.02334 -0.02660 D18 3.09597 0.00036 0.00000 0.02118 0.02122 3.11720 D19 -3.11182 -0.00030 0.00000 -0.00979 -0.00982 -3.12163 D20 0.03410 -0.00033 0.00000 -0.01191 -0.01193 0.02216 D21 -3.10246 -0.00036 0.00000 -0.02034 -0.02034 -3.12280 D22 0.04168 -0.00038 0.00000 -0.02290 -0.02290 0.01879 D23 -0.04070 0.00033 0.00000 0.01290 0.01292 -0.02778 D24 3.10345 0.00031 0.00000 0.01035 0.01036 3.11381 D25 -0.01304 0.00019 0.00000 0.00589 0.00589 -0.00715 D26 2.12368 -0.00011 0.00000 0.00010 0.00009 2.12377 D27 -2.13615 -0.00011 0.00000 0.00019 0.00019 -2.13596 D28 3.13299 0.00017 0.00000 0.00372 0.00372 3.13670 D29 -1.01348 -0.00013 0.00000 -0.00208 -0.00208 -1.01556 D30 1.00988 -0.00014 0.00000 -0.00198 -0.00198 1.00790 D31 -0.00996 0.00000 0.00000 0.00149 0.00149 -0.00848 D32 2.06143 0.00002 0.00000 -0.00069 -0.00069 2.06074 D33 -2.07952 0.00002 0.00000 -0.00092 -0.00092 -2.08044 D34 -2.08465 -0.00001 0.00000 0.00447 0.00447 -2.08018 D35 -0.01325 0.00001 0.00000 0.00229 0.00229 -0.01096 D36 2.12898 0.00001 0.00000 0.00207 0.00207 2.13105 D37 2.05628 -0.00002 0.00000 0.00418 0.00418 2.06046 D38 -2.15551 -0.00001 0.00000 0.00200 0.00201 -2.15351 D39 -0.01328 -0.00000 0.00000 0.00178 0.00178 -0.01150 D40 0.02977 -0.00020 0.00000 -0.00841 -0.00840 0.02137 D41 -3.11444 -0.00018 0.00000 -0.00579 -0.00578 -3.12022 D42 -2.10468 0.00010 0.00000 -0.00313 -0.00313 -2.10781 D43 1.03429 0.00013 0.00000 -0.00051 -0.00051 1.03378 D44 2.15519 0.00013 0.00000 -0.00282 -0.00282 2.15237 D45 -0.98902 0.00016 0.00000 -0.00020 -0.00020 -0.98922 D46 -0.00093 0.00015 0.00000 0.00327 0.00326 0.00233 D47 -3.13648 -0.00004 0.00000 -0.00148 -0.00148 -3.13795 D48 3.13504 0.00019 0.00000 0.00575 0.00574 3.14078 D49 -0.00050 0.00000 0.00000 0.00100 0.00100 0.00050 D50 0.00773 -0.00016 0.00000 -0.00357 -0.00357 0.00415 D51 -3.13205 -0.00020 0.00000 -0.00574 -0.00574 -3.13779 D52 -3.13992 0.00003 0.00000 0.00117 0.00117 -3.13875 D53 0.00349 -0.00002 0.00000 -0.00099 -0.00099 0.00250 D54 0.00357 -0.00018 0.00000 -0.00698 -0.00698 -0.00341 D55 -3.13158 -0.00015 0.00000 -0.00652 -0.00652 -3.13810 D56 -3.13982 -0.00014 0.00000 -0.00483 -0.00483 3.13854 D57 0.00821 -0.00011 0.00000 -0.00437 -0.00437 0.00384 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.075254 0.001800 NO RMS Displacement 0.024915 0.001200 NO Predicted change in Energy=-7.768373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105526 -0.685428 0.174458 2 6 0 0.007922 -0.002426 1.379567 3 7 0 1.253720 -0.017122 2.087732 4 6 0 2.391930 0.682616 1.660935 5 8 0 2.460334 1.342139 0.655997 6 6 0 3.494936 0.451380 2.683235 7 6 0 2.874927 -0.448649 3.755754 8 6 0 1.440097 -0.684002 3.307881 9 8 0 0.596649 -1.324220 3.880739 10 1 0 3.368419 -1.416785 3.852393 11 1 0 2.857915 0.002150 4.748861 12 1 0 4.349014 0.001839 2.174901 13 1 0 3.821583 1.420724 3.062095 14 6 0 -1.316209 -0.676042 -0.507720 15 6 0 -2.409534 0.003627 0.019380 16 6 0 -2.290466 0.677759 1.230419 17 6 0 -1.080163 0.678243 1.913138 18 1 0 -0.979812 1.197553 2.857566 19 1 0 -3.140448 1.205180 1.645849 20 1 0 -3.353344 0.006920 -0.512256 21 1 0 -1.405120 -1.202736 -1.449986 22 1 0 0.750376 -1.212720 -0.227021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389838 0.000000 3 N 2.440246 1.433083 0.000000 4 C 3.212234 2.496387 1.402609 0.000000 5 O 3.305533 2.888898 2.313736 1.203972 0.000000 6 C 4.533169 3.750301 2.365833 1.521575 2.444084 7 C 4.665281 3.750346 2.365761 2.429262 3.603790 8 C 3.493894 2.496812 1.402936 2.342235 3.489788 9 O 3.825915 2.889568 2.314114 3.489693 4.580584 10 H 5.111789 4.405477 3.089505 3.188026 4.318939 11 H 5.493624 4.413006 3.107317 3.196163 4.324948 12 H 4.931231 4.413350 3.096579 2.134900 2.769582 13 H 5.310039 4.404574 3.100114 2.133533 2.765590 14 C 1.389679 2.401860 3.711479 4.505476 4.437293 15 C 2.409834 2.773849 4.206892 5.119550 5.090433 16 C 2.783396 2.401559 3.712022 4.702149 4.831301 17 C 2.415062 1.389941 2.441521 3.481244 3.815270 18 H 3.392501 2.144772 2.656453 3.614655 4.086859 19 H 3.866541 3.382521 4.582357 5.557024 5.689229 20 H 3.391053 3.857096 5.290138 6.179604 6.078361 21 H 2.143681 3.382869 4.581545 5.258324 5.084613 22 H 1.082493 2.144103 2.653468 3.138691 3.198591 6 7 8 9 10 6 C 0.000000 7 C 1.531261 0.000000 8 C 2.429329 1.521420 0.000000 9 O 3.603726 2.443930 1.203931 0.000000 10 H 2.207482 1.090945 2.133516 2.773460 0.000000 11 H 2.207807 1.090766 2.134815 2.761560 1.754322 12 H 1.090844 2.207934 3.196220 4.329961 2.405835 13 H 1.090808 2.207233 3.187752 4.313362 2.980166 14 C 5.882209 5.982853 4.707026 4.830914 6.442440 15 C 6.493025 6.487725 5.109475 5.070543 7.077733 16 C 5.969322 5.858959 4.481891 4.400858 6.579123 17 C 4.645002 4.506424 3.186335 3.270017 5.285805 18 H 4.539882 4.286692 3.098224 3.145068 5.170257 19 H 6.758159 6.585711 5.226160 5.035722 7.355875 20 H 7.570181 7.564047 6.168298 6.055806 8.139975 21 H 6.620435 6.781384 5.567912 5.695477 7.137767 22 H 4.332601 4.578211 3.640164 4.112147 4.851537 11 12 13 14 15 11 H 0.000000 12 H 2.974668 0.000000 13 H 2.405449 1.754575 0.000000 14 C 6.746472 6.304818 6.598251 0.000000 15 C 7.079125 7.093959 7.077648 1.391094 0.000000 16 C 6.272297 6.740298 6.423721 2.408958 1.391131 17 C 4.899682 5.477409 5.089057 2.783946 2.410115 18 H 4.442311 5.503830 4.810928 3.866351 3.394829 19 H 6.859761 7.603945 7.107890 3.391858 2.150201 20 H 8.139969 8.157644 8.139681 2.148575 1.083247 21 H 7.619115 6.906581 7.386464 1.083133 2.150161 22 H 5.538685 4.493838 5.213984 2.153506 3.394885 16 17 18 19 20 16 C 0.000000 17 C 1.389583 0.000000 18 H 2.153047 1.082450 0.000000 19 H 1.083155 2.143334 2.477230 0.000000 20 H 2.148639 3.391248 4.290333 2.477613 0.000000 21 H 3.391853 3.867076 4.949472 4.288778 2.477535 22 H 3.865846 3.392181 4.279911 4.948979 4.290617 21 22 21 H 0.000000 22 H 2.478287 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6195897 0.5875384 0.4951663 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.9729965675 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004901 0.014529 0.006454 Rot= 0.999993 -0.003088 -0.000134 -0.002153 Ang= -0.43 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893040022 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247640 0.000698345 -0.000429299 2 6 -0.000218661 -0.001548380 0.000474935 3 7 -0.000426446 0.001518004 0.000660278 4 6 0.000473770 -0.000667094 -0.000587374 5 8 -0.000040728 -0.000017261 -0.000016487 6 6 -0.000105606 0.000015272 -0.000067654 7 6 -0.000026590 -0.000026201 0.000023711 8 6 -0.000025391 -0.000027562 -0.000021661 9 8 -0.000008814 -0.000041312 0.000009139 10 1 0.000014755 0.000022358 -0.000032943 11 1 -0.000014545 0.000014110 0.000002346 12 1 0.000011229 -0.000015043 0.000021498 13 1 0.000009177 -0.000000114 0.000001136 14 6 -0.000063412 0.000069595 -0.000001285 15 6 0.000098541 -0.000009273 0.000037833 16 6 -0.000078312 0.000018659 -0.000060786 17 6 0.000062621 -0.000010316 -0.000038958 18 1 0.000030664 -0.000021985 0.000024824 19 1 0.000025123 0.000003541 -0.000018092 20 1 -0.000029165 -0.000001815 -0.000003592 21 1 0.000016229 -0.000012843 0.000022864 22 1 0.000047923 0.000039315 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548380 RMS 0.000335123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875721 RMS 0.000129445 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 13 out of 61 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= -7.98D-05 DEPred=-7.77D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.1548D+00 3.5326D-01 Trust test= 1.03D+00 RLast= 1.18D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00537 0.00838 0.01862 0.02069 Eigenvalues --- 0.02185 0.02200 0.02214 0.02231 0.02238 Eigenvalues --- 0.02331 0.02446 0.02606 0.03533 0.03827 Eigenvalues --- 0.04839 0.05195 0.05675 0.08310 0.08663 Eigenvalues --- 0.09088 0.10775 0.14993 0.15655 0.15723 Eigenvalues --- 0.15979 0.15994 0.19763 0.21444 0.21838 Eigenvalues --- 0.22438 0.23011 0.24150 0.25937 0.26593 Eigenvalues --- 0.27188 0.28880 0.29243 0.31273 0.34658 Eigenvalues --- 0.34674 0.34699 0.34759 0.35561 0.35611 Eigenvalues --- 0.35619 0.35660 0.35872 0.37053 0.40423 Eigenvalues --- 0.42676 0.43773 0.46750 0.47217 0.47421 Eigenvalues --- 0.47905 0.52337 0.99158 1.020671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04337370D-06 EMin= 6.22721725D-04 Quartic linear search produced a step of 0.05143. Iteration 1 RMS(Cart)= 0.00203018 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62641 -0.00005 -0.00006 -0.00004 -0.00010 2.62631 R2 2.62611 -0.00000 0.00001 0.00003 0.00004 2.62615 R3 2.04562 0.00002 0.00002 0.00001 0.00003 2.04564 R4 2.70814 -0.00013 0.00008 -0.00032 -0.00024 2.70790 R5 2.62661 -0.00008 -0.00004 -0.00013 -0.00018 2.62643 R6 2.65055 0.00011 -0.00012 0.00055 0.00044 2.65099 R7 2.65117 -0.00003 -0.00006 -0.00006 -0.00012 2.65105 R8 2.27518 0.00000 -0.00001 -0.00005 -0.00006 2.27512 R9 2.87536 -0.00008 0.00006 -0.00042 -0.00036 2.87500 R10 2.89366 0.00004 0.00005 0.00015 0.00019 2.89386 R11 2.06140 0.00001 -0.00001 0.00004 0.00003 2.06143 R12 2.06133 0.00000 -0.00001 0.00002 0.00000 2.06133 R13 2.87507 -0.00002 0.00003 -0.00009 -0.00006 2.87500 R14 2.06159 -0.00002 0.00000 -0.00010 -0.00010 2.06149 R15 2.06125 0.00001 -0.00001 0.00004 0.00003 2.06128 R16 2.27510 0.00003 -0.00001 0.00003 0.00002 2.27512 R17 2.62879 -0.00004 0.00001 -0.00013 -0.00011 2.62867 R18 2.04682 -0.00002 -0.00000 -0.00004 -0.00005 2.04677 R19 2.62886 -0.00004 0.00001 -0.00012 -0.00011 2.62875 R20 2.04704 0.00003 -0.00000 0.00009 0.00009 2.04713 R21 2.62593 0.00004 -0.00000 0.00011 0.00011 2.62604 R22 2.04687 -0.00002 0.00000 -0.00008 -0.00008 2.04679 R23 2.04553 0.00001 0.00002 0.00004 0.00006 2.04560 A1 2.08683 -0.00002 -0.00001 -0.00007 -0.00009 2.08674 A2 2.09027 -0.00003 -0.00001 -0.00016 -0.00017 2.09010 A3 2.10605 0.00005 0.00003 0.00022 0.00025 2.10631 A4 2.08793 -0.00003 0.00000 0.00012 0.00011 2.08804 A5 2.10553 0.00003 0.00007 0.00000 0.00007 2.10560 A6 2.08961 0.00000 -0.00002 -0.00012 -0.00015 2.08946 A7 2.15312 -0.00011 0.00002 -0.00032 -0.00031 2.15281 A8 2.15332 0.00004 -0.00008 0.00019 0.00010 2.15342 A9 1.97575 0.00009 0.00016 0.00018 0.00033 1.97608 A10 2.18141 -0.00002 0.00001 -0.00008 -0.00006 2.18135 A11 1.88389 -0.00007 -0.00007 -0.00022 -0.00029 1.88360 A12 2.21788 0.00009 0.00005 0.00030 0.00035 2.21823 A13 1.84045 0.00003 -0.00000 0.00017 0.00017 1.84062 A14 1.89347 0.00001 -0.00001 0.00022 0.00020 1.89368 A15 1.89166 -0.00001 0.00000 0.00016 0.00017 1.89182 A16 1.98361 -0.00007 -0.00025 -0.00026 -0.00050 1.98311 A17 1.98264 0.00004 0.00025 -0.00013 0.00011 1.98275 A18 1.86880 0.00000 0.00001 -0.00011 -0.00010 1.86869 A19 1.84065 0.00004 0.00001 0.00007 0.00008 1.84073 A20 1.98285 -0.00008 -0.00024 -0.00016 -0.00040 1.98245 A21 1.98352 0.00004 0.00025 -0.00036 -0.00011 1.98340 A22 1.89168 0.00001 0.00001 0.00033 0.00035 1.89203 A23 1.89362 -0.00002 -0.00001 -0.00018 -0.00019 1.89343 A24 1.86833 0.00002 -0.00001 0.00031 0.00030 1.86863 A25 1.88365 -0.00007 -0.00007 -0.00013 -0.00020 1.88345 A26 2.18161 0.00005 -0.00001 0.00012 0.00011 2.18172 A27 2.21792 0.00003 0.00008 0.00001 0.00009 2.21802 A28 2.09672 0.00000 -0.00003 0.00005 0.00002 2.09674 A29 2.08895 -0.00002 0.00004 -0.00019 -0.00015 2.08880 A30 2.09751 0.00002 -0.00001 0.00014 0.00013 2.09765 A31 2.09365 0.00002 0.00003 0.00006 0.00009 2.09374 A32 2.09474 -0.00000 -0.00002 0.00005 0.00003 2.09478 A33 2.09479 -0.00002 -0.00001 -0.00011 -0.00012 2.09467 A34 2.09720 -0.00003 -0.00003 -0.00011 -0.00014 2.09706 A35 2.09750 0.00001 -0.00000 0.00007 0.00006 2.09756 A36 2.08849 0.00001 0.00003 0.00005 0.00008 2.08857 A37 2.08639 -0.00000 -0.00002 0.00008 0.00006 2.08645 A38 2.09128 -0.00004 -0.00001 -0.00030 -0.00031 2.09097 A39 2.10549 0.00004 0.00003 0.00022 0.00025 2.10575 D1 3.13581 0.00020 0.00094 0.00087 0.00181 3.13763 D2 0.01027 -0.00015 -0.00094 0.00074 -0.00021 0.01007 D3 -0.01361 0.00020 0.00123 -0.00048 0.00075 -0.01286 D4 -3.13916 -0.00016 -0.00065 -0.00061 -0.00126 -3.14042 D5 -0.00948 0.00006 0.00039 -0.00021 0.00018 -0.00930 D6 3.13524 0.00004 0.00026 0.00002 0.00029 3.13553 D7 3.14002 0.00007 0.00010 0.00115 0.00125 3.14127 D8 0.00155 0.00005 -0.00003 0.00139 0.00136 0.00291 D9 1.25664 -0.00088 0.00000 0.00000 -0.00000 1.25664 D10 -1.93620 -0.00050 0.00189 0.00135 0.00323 -1.93297 D11 -1.90086 -0.00053 0.00187 0.00014 0.00200 -1.89885 D12 1.18949 -0.00015 0.00375 0.00148 0.00524 1.19472 D13 -0.00384 0.00015 0.00093 -0.00099 -0.00006 -0.00390 D14 3.13092 0.00013 0.00090 -0.00078 0.00013 3.13104 D15 -3.12936 -0.00021 -0.00096 -0.00113 -0.00209 -3.13145 D16 0.00539 -0.00022 -0.00098 -0.00091 -0.00190 0.00349 D17 -0.02660 0.00020 0.00120 -0.00087 0.00033 -0.02627 D18 3.11720 0.00018 0.00109 -0.00089 0.00020 3.11739 D19 -3.12163 -0.00014 -0.00050 -0.00210 -0.00261 -3.12424 D20 0.02216 -0.00016 -0.00061 -0.00212 -0.00274 0.01943 D21 -3.12280 -0.00017 -0.00105 0.00157 0.00052 -3.12228 D22 0.01879 -0.00019 -0.00118 0.00158 0.00041 0.01919 D23 -0.02778 0.00017 0.00066 0.00278 0.00345 -0.02433 D24 3.11381 0.00015 0.00053 0.00279 0.00333 3.11714 D25 -0.00715 0.00009 0.00030 0.00057 0.00087 -0.00628 D26 2.12377 0.00003 0.00000 0.00047 0.00048 2.12425 D27 -2.13596 0.00003 0.00001 0.00054 0.00055 -2.13540 D28 3.13670 0.00007 0.00019 0.00055 0.00074 3.13744 D29 -1.01556 0.00000 -0.00011 0.00045 0.00035 -1.01521 D30 1.00790 0.00001 -0.00010 0.00052 0.00042 1.00832 D31 -0.00848 0.00000 0.00008 0.00099 0.00107 -0.00741 D32 2.06074 -0.00001 -0.00004 0.00136 0.00132 2.06206 D33 -2.08044 -0.00002 -0.00005 0.00137 0.00132 -2.07912 D34 -2.08018 0.00001 0.00023 0.00076 0.00099 -2.07918 D35 -0.01096 -0.00001 0.00012 0.00113 0.00124 -0.00971 D36 2.13105 -0.00001 0.00011 0.00114 0.00124 2.13229 D37 2.06046 0.00003 0.00022 0.00123 0.00144 2.06191 D38 -2.15351 0.00001 0.00010 0.00159 0.00170 -2.15181 D39 -0.01150 0.00001 0.00009 0.00160 0.00169 -0.00980 D40 0.02137 -0.00010 -0.00043 -0.00223 -0.00266 0.01870 D41 -3.12022 -0.00008 -0.00030 -0.00225 -0.00255 -3.12277 D42 -2.10781 -0.00002 -0.00016 -0.00226 -0.00242 -2.11023 D43 1.03378 0.00000 -0.00003 -0.00228 -0.00230 1.03148 D44 2.15237 -0.00004 -0.00015 -0.00271 -0.00286 2.14951 D45 -0.98922 -0.00002 -0.00001 -0.00273 -0.00274 -0.99196 D46 0.00233 0.00003 0.00017 -0.00006 0.00011 0.00244 D47 -3.13795 -0.00001 -0.00008 0.00004 -0.00003 -3.13799 D48 3.14078 0.00005 0.00030 -0.00029 0.00000 3.14079 D49 0.00050 0.00001 0.00005 -0.00019 -0.00014 0.00036 D50 0.00415 -0.00004 -0.00018 -0.00020 -0.00038 0.00377 D51 -3.13779 -0.00006 -0.00030 -0.00022 -0.00051 -3.13830 D52 -3.13875 0.00000 0.00006 -0.00030 -0.00024 -3.13898 D53 0.00250 -0.00002 -0.00005 -0.00031 -0.00037 0.00213 D54 -0.00341 -0.00005 -0.00036 0.00072 0.00036 -0.00305 D55 -3.13810 -0.00003 -0.00034 0.00050 0.00017 -3.13793 D56 3.13854 -0.00003 -0.00025 0.00073 0.00048 3.13902 D57 0.00384 -0.00002 -0.00022 0.00052 0.00030 0.00414 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.011850 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-7.101938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106073 -0.687118 0.176004 2 6 0 0.007314 -0.003629 1.380780 3 7 0 1.253087 -0.017424 2.088755 4 6 0 2.390881 0.682951 1.661132 5 8 0 2.458330 1.342236 0.656009 6 6 0 3.494075 0.452495 2.683119 7 6 0 2.875268 -0.448628 3.755558 8 6 0 1.441072 -0.686762 3.307239 9 8 0 0.599279 -1.330491 3.878610 10 1 0 3.370933 -1.415579 3.852357 11 1 0 2.856844 0.002456 4.748531 12 1 0 4.348545 0.003639 2.174802 13 1 0 3.820107 1.421971 3.062181 14 6 0 -1.316337 -0.676646 -0.506939 15 6 0 -2.409091 0.004726 0.018987 16 6 0 -2.290029 0.679641 1.229526 17 6 0 -1.080172 0.678747 1.913149 18 1 0 -0.979461 1.198439 2.857366 19 1 0 -3.139459 1.208781 1.643790 20 1 0 -3.352604 0.008898 -0.513265 21 1 0 -1.405202 -1.203972 -1.448826 22 1 0 0.749894 -1.214733 -0.224949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389784 0.000000 3 N 2.440169 1.432958 0.000000 4 C 3.212083 2.496274 1.402841 0.000000 5 O 3.305276 2.888620 2.313881 1.203943 0.000000 6 C 4.532705 3.749886 2.365612 1.521382 2.444091 7 C 4.664599 3.750034 2.365511 2.429346 3.603920 8 C 3.492605 2.496713 1.402874 2.342631 3.490081 9 O 3.823708 2.889661 2.314129 3.490129 4.580906 10 H 5.112318 4.406385 3.090372 3.188385 4.319147 11 H 5.492030 4.411531 3.105936 3.195657 4.324645 12 H 4.931121 4.413254 3.096725 2.134893 2.769744 13 H 5.309723 4.404184 3.099839 2.133488 2.765946 14 C 1.389698 2.401768 3.711353 4.504721 4.435814 15 C 2.409811 2.773727 4.206659 5.118238 5.087879 16 C 2.783450 2.401566 3.711852 4.700767 4.828547 17 C 2.414979 1.389848 2.441227 3.480192 3.813347 18 H 3.392319 2.144527 2.655815 3.613296 4.084735 19 H 3.866556 3.382498 4.582143 5.555310 5.685839 20 H 3.391089 3.857020 5.289951 6.178185 6.075520 21 H 2.143583 3.382705 4.581362 5.257620 5.083344 22 H 1.082507 2.143960 2.653296 3.138686 3.198896 6 7 8 9 10 6 C 0.000000 7 C 1.531362 0.000000 8 C 2.429455 1.521386 0.000000 9 O 3.603899 2.443962 1.203939 0.000000 10 H 2.207256 1.090894 2.133704 2.773085 0.000000 11 H 2.207832 1.090784 2.134655 2.762265 1.754491 12 H 1.090861 2.207687 3.195694 4.328956 2.405014 13 H 1.090810 2.207403 3.188512 4.314665 2.979567 14 C 5.881454 5.982510 4.706523 4.830128 6.443600 15 C 6.491954 6.487830 5.110236 5.072453 7.079595 16 C 5.968282 5.859532 4.483867 4.405267 6.581465 17 C 4.644112 4.506767 3.188224 3.274237 5.287633 18 H 4.538647 4.287017 3.100863 3.151325 5.171946 19 H 6.756919 6.586616 5.228902 5.041873 7.358685 20 H 7.569059 7.564295 6.169240 6.058044 8.142096 21 H 6.619651 6.780751 5.566771 5.693463 7.138542 22 H 4.332095 4.576961 3.637696 4.107954 4.851248 11 12 13 14 15 11 H 0.000000 12 H 2.974769 0.000000 13 H 2.405550 1.754524 0.000000 14 C 6.745115 6.304396 6.597414 0.000000 15 C 7.078041 7.093178 7.076194 1.391034 0.000000 16 C 6.271545 6.739524 6.422105 2.408921 1.391075 17 C 4.898658 5.476787 5.087768 2.783826 2.410017 18 H 4.441184 5.502825 4.809133 3.866261 3.394877 19 H 6.859321 7.602930 7.105832 3.391791 2.150157 20 H 8.139028 8.156802 8.138081 2.148579 1.083294 21 H 7.617594 6.906128 7.385703 1.083107 2.150166 22 H 5.536812 4.493720 5.213793 2.153687 3.394962 16 17 18 19 20 16 C 0.000000 17 C 1.389639 0.000000 18 H 2.153277 1.082483 0.000000 19 H 1.083115 2.143398 2.477593 0.000000 20 H 2.148553 3.391184 4.290450 2.477506 0.000000 21 H 3.391825 3.866930 4.949355 4.288741 2.477640 22 H 3.865913 3.392030 4.279572 4.949008 4.290791 21 22 21 H 0.000000 22 H 2.478393 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6194381 0.5874806 0.4953127 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.9811755371 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000472 0.000655 0.000114 Rot= 1.000000 -0.000307 -0.000058 -0.000131 Ang= -0.04 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. SCF Done: E(RB3LYP) = -591.893040762 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245811 0.000729939 -0.000468955 2 6 -0.000198733 -0.001461034 0.000392489 3 7 -0.000336838 0.001450688 0.000584736 4 6 0.000298343 -0.000720526 -0.000484768 5 8 -0.000028164 -0.000007569 -0.000009686 6 6 -0.000012530 -0.000021502 0.000001004 7 6 0.000010754 0.000003159 -0.000010485 8 6 0.000016841 0.000028551 -0.000036569 9 8 -0.000018363 -0.000013422 0.000006036 10 1 -0.000001174 -0.000003360 0.000005652 11 1 0.000002051 0.000000675 0.000002666 12 1 0.000003284 0.000004166 0.000001050 13 1 0.000000018 0.000003355 0.000002109 14 6 0.000002318 -0.000006609 0.000008628 15 6 0.000012080 0.000004040 -0.000002613 16 6 -0.000008144 -0.000001552 0.000009216 17 6 -0.000011675 0.000013335 -0.000000311 18 1 0.000005234 -0.000003829 0.000002985 19 1 0.000001876 0.000003023 -0.000000493 20 1 0.000001974 -0.000001183 -0.000000790 21 1 0.000000875 -0.000005636 -0.000001173 22 1 0.000014160 0.000005290 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461034 RMS 0.000315036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840184 RMS 0.000120700 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 13 out of 61 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= -7.40D-07 DEPred=-7.10D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.26D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00529 0.00826 0.01899 0.02028 Eigenvalues --- 0.02175 0.02200 0.02216 0.02232 0.02240 Eigenvalues --- 0.02335 0.02534 0.02605 0.03543 0.03857 Eigenvalues --- 0.04841 0.05186 0.05671 0.08311 0.08663 Eigenvalues --- 0.09091 0.10764 0.14973 0.15526 0.15711 Eigenvalues --- 0.15982 0.15994 0.19423 0.21177 0.21850 Eigenvalues --- 0.22419 0.22947 0.24091 0.25945 0.26600 Eigenvalues --- 0.26808 0.28864 0.29256 0.31608 0.34662 Eigenvalues --- 0.34672 0.34695 0.34769 0.35515 0.35608 Eigenvalues --- 0.35621 0.35666 0.35871 0.37006 0.40518 Eigenvalues --- 0.42721 0.43757 0.46766 0.47277 0.47731 Eigenvalues --- 0.47922 0.51683 0.99161 1.020121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.03057252D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06449 -0.06449 Iteration 1 RMS(Cart)= 0.00029832 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62631 0.00001 -0.00001 0.00006 0.00005 2.62636 R2 2.62615 -0.00001 0.00000 -0.00003 -0.00003 2.62612 R3 2.04564 0.00001 0.00000 0.00001 0.00001 2.04566 R4 2.70790 -0.00003 -0.00002 -0.00007 -0.00009 2.70781 R5 2.62643 0.00001 -0.00001 0.00002 0.00001 2.62644 R6 2.65099 -0.00001 0.00003 0.00004 0.00007 2.65106 R7 2.65105 -0.00003 -0.00001 -0.00010 -0.00011 2.65094 R8 2.27512 0.00000 -0.00000 -0.00001 -0.00001 2.27511 R9 2.87500 -0.00000 -0.00002 -0.00002 -0.00005 2.87495 R10 2.89386 -0.00000 0.00001 -0.00002 -0.00001 2.89385 R11 2.06143 0.00000 0.00000 0.00000 0.00001 2.06143 R12 2.06133 0.00000 0.00000 0.00001 0.00001 2.06134 R13 2.87500 0.00001 -0.00000 0.00004 0.00003 2.87503 R14 2.06149 0.00000 -0.00001 0.00001 -0.00000 2.06149 R15 2.06128 0.00000 0.00000 0.00001 0.00001 2.06129 R16 2.27512 0.00002 0.00000 0.00003 0.00003 2.27514 R17 2.62867 0.00000 -0.00001 0.00001 -0.00000 2.62867 R18 2.04677 0.00000 -0.00000 0.00001 0.00001 2.04678 R19 2.62875 0.00001 -0.00001 0.00001 0.00000 2.62876 R20 2.04713 -0.00000 0.00001 -0.00001 0.00000 2.04713 R21 2.62604 -0.00000 0.00001 0.00000 0.00001 2.62605 R22 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R23 2.04560 0.00000 0.00000 -0.00000 0.00000 2.04560 A1 2.08674 -0.00001 -0.00001 -0.00001 -0.00001 2.08673 A2 2.09010 -0.00001 -0.00001 -0.00004 -0.00005 2.09005 A3 2.10631 0.00001 0.00002 0.00004 0.00006 2.10636 A4 2.08804 -0.00002 0.00001 -0.00002 -0.00002 2.08803 A5 2.10560 0.00001 0.00000 0.00001 0.00002 2.10562 A6 2.08946 0.00001 -0.00001 0.00001 -0.00000 2.08946 A7 2.15281 -0.00005 -0.00002 -0.00015 -0.00017 2.15264 A8 2.15342 0.00004 0.00001 0.00016 0.00017 2.15358 A9 1.97608 0.00002 0.00002 -0.00000 0.00002 1.97610 A10 2.18135 -0.00003 -0.00000 -0.00012 -0.00012 2.18122 A11 1.88360 -0.00001 -0.00002 -0.00000 -0.00002 1.88358 A12 2.21823 0.00004 0.00002 0.00012 0.00014 2.21838 A13 1.84062 -0.00000 0.00001 -0.00000 0.00001 1.84062 A14 1.89368 0.00000 0.00001 0.00002 0.00004 1.89371 A15 1.89182 -0.00000 0.00001 -0.00001 0.00000 1.89183 A16 1.98311 -0.00004 -0.00003 0.00004 0.00000 1.98311 A17 1.98275 0.00004 0.00001 -0.00002 -0.00001 1.98274 A18 1.86869 -0.00000 -0.00001 -0.00003 -0.00004 1.86866 A19 1.84073 -0.00000 0.00001 -0.00001 -0.00000 1.84073 A20 1.98245 -0.00004 -0.00003 0.00006 0.00003 1.98248 A21 1.98340 0.00004 -0.00001 -0.00003 -0.00004 1.98336 A22 1.89203 0.00000 0.00002 -0.00001 0.00002 1.89204 A23 1.89343 -0.00000 -0.00001 0.00001 0.00000 1.89343 A24 1.86863 -0.00000 0.00002 -0.00002 -0.00000 1.86863 A25 1.88345 -0.00001 -0.00001 0.00001 0.00000 1.88345 A26 2.18172 -0.00000 0.00001 -0.00001 -0.00000 2.18171 A27 2.21802 0.00001 0.00001 -0.00000 0.00000 2.21802 A28 2.09674 -0.00000 0.00000 -0.00001 -0.00001 2.09672 A29 2.08880 -0.00000 -0.00001 -0.00001 -0.00002 2.08877 A30 2.09765 0.00000 0.00001 0.00003 0.00004 2.09769 A31 2.09374 0.00001 0.00001 0.00004 0.00005 2.09379 A32 2.09478 -0.00001 0.00000 -0.00003 -0.00003 2.09475 A33 2.09467 -0.00000 -0.00001 -0.00001 -0.00002 2.09465 A34 2.09706 -0.00001 -0.00001 -0.00002 -0.00003 2.09703 A35 2.09756 0.00000 0.00000 0.00003 0.00003 2.09759 A36 2.08857 0.00000 0.00000 -0.00001 -0.00000 2.08857 A37 2.08645 -0.00001 0.00000 -0.00001 -0.00001 2.08644 A38 2.09097 -0.00000 -0.00002 -0.00004 -0.00006 2.09091 A39 2.10575 0.00001 0.00002 0.00005 0.00006 2.10581 D1 3.13763 0.00016 0.00012 -0.00037 -0.00026 3.13737 D2 0.01007 -0.00015 -0.00001 -0.00026 -0.00027 0.00980 D3 -0.01286 0.00018 0.00005 -0.00029 -0.00024 -0.01310 D4 -3.14042 -0.00013 -0.00008 -0.00017 -0.00025 -3.14067 D5 -0.00930 0.00006 0.00001 0.00026 0.00027 -0.00902 D6 3.13553 0.00004 0.00002 0.00021 0.00022 3.13575 D7 3.14127 0.00004 0.00008 0.00018 0.00026 3.14153 D8 0.00291 0.00002 0.00009 0.00012 0.00021 0.00312 D9 1.25664 -0.00084 -0.00000 0.00000 -0.00000 1.25664 D10 -1.93297 -0.00049 0.00021 0.00030 0.00051 -1.93246 D11 -1.89885 -0.00053 0.00013 -0.00012 0.00001 -1.89884 D12 1.19472 -0.00018 0.00034 0.00018 0.00052 1.19524 D13 -0.00390 0.00015 -0.00000 0.00013 0.00012 -0.00378 D14 3.13104 0.00013 0.00001 -0.00001 0.00000 3.13105 D15 -3.13145 -0.00016 -0.00013 0.00024 0.00011 -3.13134 D16 0.00349 -0.00018 -0.00012 0.00011 -0.00001 0.00349 D17 -0.02627 0.00020 0.00002 0.00041 0.00044 -0.02584 D18 3.11739 0.00018 0.00001 0.00046 0.00047 3.11787 D19 -3.12424 -0.00012 -0.00017 0.00014 -0.00003 -3.12427 D20 0.01943 -0.00013 -0.00018 0.00018 0.00000 0.01943 D21 -3.12228 -0.00018 0.00003 -0.00040 -0.00037 -3.12265 D22 0.01919 -0.00020 0.00003 -0.00038 -0.00035 0.01884 D23 -0.02433 0.00013 0.00022 -0.00013 0.00009 -0.02424 D24 3.11714 0.00011 0.00021 -0.00011 0.00011 3.11725 D25 -0.00628 0.00008 0.00006 -0.00015 -0.00010 -0.00638 D26 2.12425 0.00003 0.00003 -0.00010 -0.00007 2.12418 D27 -2.13540 0.00003 0.00004 -0.00012 -0.00009 -2.13549 D28 3.13744 0.00006 0.00005 -0.00011 -0.00006 3.13738 D29 -1.01521 0.00002 0.00002 -0.00005 -0.00003 -1.01525 D30 1.00832 0.00001 0.00003 -0.00008 -0.00005 1.00827 D31 -0.00741 0.00000 0.00007 0.00008 0.00015 -0.00726 D32 2.06206 -0.00002 0.00009 0.00009 0.00018 2.06224 D33 -2.07912 -0.00002 0.00009 0.00008 0.00017 -2.07895 D34 -2.07918 0.00002 0.00006 0.00003 0.00010 -2.07909 D35 -0.00971 -0.00000 0.00008 0.00005 0.00013 -0.00959 D36 2.13229 -0.00000 0.00008 0.00004 0.00012 2.13241 D37 2.06191 0.00002 0.00009 0.00006 0.00015 2.06206 D38 -2.15181 -0.00000 0.00011 0.00007 0.00018 -2.15163 D39 -0.00980 -0.00000 0.00011 0.00006 0.00017 -0.00963 D40 0.01870 -0.00008 -0.00017 0.00002 -0.00015 0.01855 D41 -3.12277 -0.00006 -0.00016 0.00000 -0.00016 -3.12293 D42 -2.11023 -0.00003 -0.00016 -0.00003 -0.00019 -2.11042 D43 1.03148 -0.00002 -0.00015 -0.00006 -0.00020 1.03128 D44 2.14951 -0.00003 -0.00018 -0.00001 -0.00020 2.14932 D45 -0.99196 -0.00001 -0.00018 -0.00003 -0.00021 -0.99217 D46 0.00244 0.00003 0.00001 -0.00014 -0.00013 0.00231 D47 -3.13799 -0.00001 -0.00000 -0.00007 -0.00007 -3.13806 D48 3.14079 0.00005 0.00000 -0.00008 -0.00008 3.14070 D49 0.00036 0.00001 -0.00001 -0.00001 -0.00002 0.00033 D50 0.00377 -0.00003 -0.00002 0.00001 -0.00002 0.00376 D51 -3.13830 -0.00005 -0.00003 -0.00001 -0.00005 -3.13835 D52 -3.13898 0.00001 -0.00002 -0.00006 -0.00008 -3.13906 D53 0.00213 -0.00001 -0.00002 -0.00008 -0.00011 0.00202 D54 -0.00305 -0.00006 0.00002 -0.00000 0.00002 -0.00303 D55 -3.13793 -0.00004 0.00001 0.00013 0.00014 -3.13779 D56 3.13902 -0.00004 0.00003 0.00002 0.00005 3.13908 D57 0.00414 -0.00002 0.00002 0.00015 0.00017 0.00431 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-3.209516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3898 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.433 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4028 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5214 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5314 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5214 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2039 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5617 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7539 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.6824 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6361 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6419 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7171 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3469 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3818 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.2212 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9821 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.9225 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.0953 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4596 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4996 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3934 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6237 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6035 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0683 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4662 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.586 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6406 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4051 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4853 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0649 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.9138 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.0032 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.0829 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1342 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6791 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1864 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9624 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0218 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0158 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1525 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1814 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6662 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5447 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.8037 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6504 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.7727 -DE/DX = 0.0002 ! ! D2 D(14,1,2,17) 0.5767 -DE/DX = -0.0002 ! ! D3 D(22,1,2,3) -0.7368 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) -179.9327 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.5328 -DE/DX = 0.0001 ! ! D6 D(2,1,14,21) 179.6525 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9815 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.1668 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 72.0002 -DE/DX = -0.0008 ! ! D10 D(1,2,3,8) -110.751 -DE/DX = -0.0005 ! ! D11 D(17,2,3,4) -108.7964 -DE/DX = -0.0005 ! ! D12 D(17,2,3,8) 68.4525 -DE/DX = -0.0002 ! ! D13 D(1,2,17,16) -0.2236 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.3955 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.4189 -DE/DX = -0.0002 ! ! D16 D(3,2,17,18) 0.2002 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) -1.5053 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.6135 -DE/DX = 0.0002 ! ! D19 D(8,3,4,5) -179.0057 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 1.1131 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -178.8934 -DE/DX = -0.0002 ! ! D22 D(2,3,8,9) 1.0997 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.394 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.5991 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.3599 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 121.7105 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.3497 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7621 -DE/DX = 0.0001 ! ! D29 D(5,4,6,12) -58.1675 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.7723 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.4244 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.1474 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.1246 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.1285 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.5566 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.1713 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.1385 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.2897 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.5617 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 1.0716 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -178.9214 -DE/DX = -0.0001 ! ! D42 D(10,7,8,3) -120.9075 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 59.0995 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 123.1581 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -56.8349 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.14 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.7934 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9538 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0204 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.2161 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8114 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8505 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.122 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.1746 -DE/DX = -0.0001 ! ! D55 D(15,16,17,18) -179.7904 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.8527 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.2369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01666044 RMS(Int)= 0.00737492 Iteration 2 RMS(Cart)= 0.00016380 RMS(Int)= 0.00737430 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00737430 Iteration 1 RMS(Cart)= 0.00985357 RMS(Int)= 0.00435170 Iteration 2 RMS(Cart)= 0.00582249 RMS(Int)= 0.00484942 Iteration 3 RMS(Cart)= 0.00343822 RMS(Int)= 0.00552423 Iteration 4 RMS(Cart)= 0.00202953 RMS(Int)= 0.00601199 Iteration 5 RMS(Cart)= 0.00119774 RMS(Int)= 0.00632336 Iteration 6 RMS(Cart)= 0.00070677 RMS(Int)= 0.00651401 Iteration 7 RMS(Cart)= 0.00041703 RMS(Int)= 0.00662868 Iteration 8 RMS(Cart)= 0.00024605 RMS(Int)= 0.00669706 Iteration 9 RMS(Cart)= 0.00014517 RMS(Int)= 0.00673764 Iteration 10 RMS(Cart)= 0.00008565 RMS(Int)= 0.00676167 Iteration 11 RMS(Cart)= 0.00005053 RMS(Int)= 0.00677587 Iteration 12 RMS(Cart)= 0.00002981 RMS(Int)= 0.00678426 Iteration 13 RMS(Cart)= 0.00001759 RMS(Int)= 0.00678921 Iteration 14 RMS(Cart)= 0.00001038 RMS(Int)= 0.00679214 Iteration 15 RMS(Cart)= 0.00000612 RMS(Int)= 0.00679386 Iteration 16 RMS(Cart)= 0.00000361 RMS(Int)= 0.00679488 Iteration 17 RMS(Cart)= 0.00000213 RMS(Int)= 0.00679548 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00679584 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00679605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119565 -0.717872 0.181256 2 6 0 0.019680 0.006510 1.359433 3 7 0 1.264919 -0.025233 2.067699 4 6 0 2.391877 0.715011 1.679075 5 8 0 2.456343 1.408919 0.697262 6 6 0 3.488737 0.473541 2.705166 7 6 0 2.874292 -0.467176 3.745317 8 6 0 1.448749 -0.715305 3.275445 9 8 0 0.610024 -1.383047 3.823414 10 1 0 3.382693 -1.429031 3.825636 11 1 0 2.838704 -0.039213 4.748056 12 1 0 4.357300 0.058404 2.191974 13 1 0 3.791367 1.436458 3.118987 14 6 0 -1.336873 -0.710420 -0.489090 15 6 0 -2.414052 0.002131 0.027332 16 6 0 -2.273469 0.707509 1.217945 17 6 0 -1.056407 0.709393 1.888663 18 1 0 -0.940543 1.249119 2.819854 19 1 0 -3.112304 1.256566 1.627913 20 1 0 -3.363447 0.003139 -0.494384 21 1 0 -1.443979 -1.266282 -1.412566 22 1 0 0.723156 -1.273120 -0.210473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390043 0.000000 3 N 2.440330 1.432923 0.000000 4 C 3.256371 2.496290 1.403220 0.000000 5 O 3.380059 2.888347 2.313954 1.204002 0.000000 6 C 4.561735 3.750130 2.366539 1.521274 2.443860 7 C 4.661390 3.750417 2.366389 2.428918 3.603478 8 C 3.468951 2.496869 1.403083 2.341729 3.489213 9 O 3.773602 2.889736 2.314104 3.489274 4.580043 10 H 5.104221 4.410532 3.089654 3.191608 4.324213 11 H 5.483393 4.408146 3.108264 3.191732 4.318822 12 H 4.968693 4.417100 3.096008 2.134734 2.769783 13 H 5.344791 4.400728 3.102368 2.133637 2.765466 14 C 1.389697 2.402345 3.711600 4.542727 4.504166 15 C 2.409724 2.774448 4.206979 5.131608 5.113571 16 C 2.783117 2.402072 3.712032 4.688086 4.809804 17 C 2.414539 1.389997 2.441369 3.454652 3.774677 18 H 3.391940 2.144513 2.655894 3.562537 4.008712 19 H 3.866227 3.382904 4.582193 5.530995 5.647933 20 H 3.391035 3.857745 5.290260 6.193096 6.104605 21 H 2.143618 3.383235 4.581548 5.310137 5.178860 22 H 1.082557 2.144047 2.653450 3.210558 3.319827 6 7 8 9 10 6 C 0.000000 7 C 1.531144 0.000000 8 C 2.429018 1.521355 0.000000 9 O 3.603385 2.443733 1.203997 0.000000 10 H 2.210538 1.090912 2.133602 2.773052 0.000000 11 H 2.204282 1.090828 2.134867 2.761859 1.754530 12 H 1.090920 2.210977 3.198782 4.333758 2.414782 13 H 1.090890 2.203891 3.184717 4.308917 2.979495 14 C 5.906907 5.976895 4.683101 4.779176 6.434871 15 C 6.498919 6.481531 5.097665 5.047177 7.076553 16 C 5.955636 5.853798 4.484709 4.412871 6.584606 17 C 4.623920 4.503540 3.198239 3.301296 5.294368 18 H 4.498133 4.284287 3.126538 3.215538 5.184058 19 H 6.734043 6.579819 5.235058 5.063941 7.363926 20 H 7.576994 7.556828 6.155079 6.029375 8.137819 21 H 6.656906 6.774201 5.536145 5.625660 7.124747 22 H 4.381805 4.574408 3.604062 4.036970 4.836075 11 12 13 14 15 11 H 0.000000 12 H 2.974764 0.000000 13 H 2.395629 1.754613 0.000000 14 C 6.731542 6.340568 6.627680 0.000000 15 C 7.062463 7.109153 7.079749 1.390948 0.000000 16 C 6.257283 6.733289 6.397466 2.408673 1.391000 17 C 4.889624 5.461136 5.054031 2.783567 2.409974 18 H 4.434013 5.466185 4.745055 3.866004 3.394759 19 H 6.843159 7.586088 7.065149 3.391592 2.150122 20 H 8.121062 8.174932 8.142618 2.148534 1.083300 21 H 7.602653 6.957179 7.432942 1.083172 2.150167 22 H 5.530378 4.555404 5.276460 2.153596 3.394833 16 17 18 19 20 16 C 0.000000 17 C 1.389643 0.000000 18 H 2.153172 1.082518 0.000000 19 H 1.083135 2.143385 2.477362 0.000000 20 H 2.148548 3.391186 4.290351 2.477559 0.000000 21 H 3.391680 3.866733 4.949149 4.288657 2.477669 22 H 3.865622 3.391692 4.279307 4.948709 4.290660 21 22 21 H 0.000000 22 H 2.478215 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6200179 0.5841963 0.4975481 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7904526876 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005642 0.032055 -0.007787 Rot= 0.999980 -0.005590 0.000207 -0.002840 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892750856 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675377 0.001786958 -0.000899955 2 6 -0.001637297 -0.004647282 0.001594303 3 7 0.000614351 0.003515865 0.001163256 4 6 0.000279707 -0.000956343 -0.001129629 5 8 -0.000177427 -0.000003836 0.000121927 6 6 0.000019074 0.000147076 0.000050621 7 6 -0.000055985 0.000149811 0.000072887 8 6 -0.000432479 -0.000701079 -0.000214920 9 8 0.000057408 0.000138394 -0.000002454 10 1 0.000185938 0.000113487 -0.000211219 11 1 -0.000181819 -0.000277728 0.000091271 12 1 -0.000067772 -0.000218599 0.000195426 13 1 0.000072344 0.000070996 -0.000300701 14 6 0.000046600 -0.000014012 -0.000151423 15 6 -0.000012937 -0.000126888 0.000107092 16 6 -0.000003132 0.000170583 -0.000017475 17 6 0.000489985 0.000771966 -0.000572110 18 1 0.000033737 0.000087214 0.000015989 19 1 0.000002604 -0.000022761 0.000001326 20 1 0.000014159 0.000024749 -0.000006012 21 1 -0.000015913 -0.000002052 0.000043828 22 1 0.000093476 -0.000006519 0.000047970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647282 RMS 0.000871781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424289 RMS 0.000267898 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00534 0.00830 0.01903 0.02027 Eigenvalues --- 0.02176 0.02201 0.02216 0.02233 0.02240 Eigenvalues --- 0.02336 0.02537 0.02606 0.03545 0.03860 Eigenvalues --- 0.04844 0.05183 0.05671 0.08311 0.08660 Eigenvalues --- 0.09092 0.10761 0.14970 0.15526 0.15710 Eigenvalues --- 0.15982 0.15993 0.19413 0.21173 0.21845 Eigenvalues --- 0.22412 0.22935 0.24020 0.25918 0.26583 Eigenvalues --- 0.26783 0.28861 0.29254 0.31604 0.34661 Eigenvalues --- 0.34672 0.34695 0.34769 0.35512 0.35608 Eigenvalues --- 0.35621 0.35666 0.35871 0.37000 0.40504 Eigenvalues --- 0.42719 0.43740 0.46761 0.47275 0.47730 Eigenvalues --- 0.47908 0.51643 0.99161 1.020111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72191148D-04 EMin= 6.21900483D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02864333 RMS(Int)= 0.00027385 Iteration 2 RMS(Cart)= 0.00050982 RMS(Int)= 0.00005532 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005532 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000246 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62680 -0.00028 0.00000 -0.00088 -0.00086 2.62594 R2 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R3 2.04574 0.00006 0.00000 0.00034 0.00034 2.04608 R4 2.70783 0.00015 0.00000 0.00062 0.00062 2.70845 R5 2.62671 -0.00019 0.00000 -0.00077 -0.00075 2.62596 R6 2.65170 -0.00030 0.00000 -0.00131 -0.00128 2.65042 R7 2.65144 -0.00016 0.00000 -0.00197 -0.00194 2.64950 R8 2.27523 -0.00011 0.00000 -0.00021 -0.00021 2.27502 R9 2.87479 0.00000 0.00000 0.00047 0.00046 2.87525 R10 2.89344 0.00021 0.00000 0.00096 0.00092 2.89437 R11 2.06154 -0.00006 0.00000 -0.00008 -0.00008 2.06146 R12 2.06148 -0.00003 0.00000 -0.00009 -0.00009 2.06139 R13 2.87495 0.00003 0.00000 0.00074 0.00073 2.87567 R14 2.06152 -0.00003 0.00000 -0.00005 -0.00005 2.06148 R15 2.06137 -0.00002 0.00000 -0.00002 -0.00002 2.06134 R16 2.27522 -0.00012 0.00000 -0.00002 -0.00002 2.27520 R17 2.62851 0.00007 0.00000 0.00013 0.00011 2.62862 R18 2.04690 -0.00003 0.00000 -0.00008 -0.00008 2.04682 R19 2.62861 0.00006 0.00000 0.00024 0.00023 2.62883 R20 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 R21 2.62604 -0.00001 0.00000 0.00010 0.00011 2.62615 R22 2.04683 -0.00001 0.00000 -0.00007 -0.00007 2.04676 R23 2.04566 0.00006 0.00000 0.00041 0.00041 2.04607 A1 2.08725 -0.00003 0.00000 -0.00053 -0.00052 2.08674 A2 2.08979 -0.00007 0.00000 -0.00063 -0.00065 2.08914 A3 2.10609 0.00010 0.00000 0.00122 0.00120 2.10729 A4 2.08800 -0.00015 0.00000 0.00038 0.00014 2.08814 A5 2.10444 0.00022 0.00000 0.00172 0.00155 2.10599 A6 2.08952 -0.00002 0.00000 -0.00032 -0.00056 2.08896 A7 2.15238 -0.00023 0.00000 -0.00031 -0.00060 2.15178 A8 2.15342 -0.00023 0.00000 -0.00014 -0.00043 2.15299 A9 1.97428 0.00051 0.00000 0.00350 0.00333 1.97761 A10 2.18081 -0.00005 0.00000 -0.00055 -0.00058 2.18023 A11 1.88444 -0.00022 0.00000 -0.00167 -0.00163 1.88281 A12 2.21792 0.00027 0.00000 0.00224 0.00221 2.22014 A13 1.84044 -0.00002 0.00000 0.00023 0.00020 1.84063 A14 1.89353 0.00016 0.00000 0.00023 0.00024 1.89377 A15 1.89207 -0.00016 0.00000 0.00011 0.00011 1.89218 A16 1.98808 -0.00031 0.00000 -0.00502 -0.00500 1.98307 A17 1.97789 0.00034 0.00000 0.00471 0.00471 1.98260 A18 1.86866 -0.00001 0.00000 -0.00020 -0.00020 1.86846 A19 1.84047 0.00007 0.00000 0.00018 0.00014 1.84062 A20 1.98745 -0.00035 0.00000 -0.00482 -0.00481 1.98264 A21 1.97852 0.00034 0.00000 0.00453 0.00453 1.98305 A22 1.89191 0.00013 0.00000 0.00053 0.00053 1.89244 A23 1.89371 -0.00021 0.00000 -0.00033 -0.00033 1.89338 A24 1.86862 0.00001 0.00000 -0.00005 -0.00004 1.86857 A25 1.88431 -0.00033 0.00000 -0.00152 -0.00149 1.88283 A26 2.18128 0.00017 0.00000 -0.00012 -0.00014 2.18114 A27 2.21760 0.00016 0.00000 0.00165 0.00162 2.21922 A28 2.09672 -0.00009 0.00000 -0.00052 -0.00053 2.09619 A29 2.08876 0.00006 0.00000 0.00034 0.00035 2.08911 A30 2.09769 0.00003 0.00000 0.00019 0.00020 2.09789 A31 2.09358 0.00004 0.00000 0.00101 0.00098 2.09456 A32 2.09482 -0.00002 0.00000 -0.00049 -0.00048 2.09434 A33 2.09477 -0.00003 0.00000 -0.00050 -0.00049 2.09428 A34 2.09708 -0.00006 0.00000 -0.00079 -0.00080 2.09629 A35 2.09759 0.00003 0.00000 0.00021 0.00021 2.09780 A36 2.08851 0.00004 0.00000 0.00058 0.00058 2.08910 A37 2.08698 -0.00007 0.00000 -0.00043 -0.00040 2.08658 A38 2.09068 0.00003 0.00000 -0.00087 -0.00089 2.08979 A39 2.10552 0.00004 0.00000 0.00130 0.00128 2.10680 D1 3.11662 0.00057 0.00000 0.01785 0.01787 3.13449 D2 0.02823 -0.00056 0.00000 -0.02104 -0.02105 0.00718 D3 -0.03633 0.00067 0.00000 0.02288 0.02290 -0.01343 D4 -3.12472 -0.00046 0.00000 -0.01600 -0.01602 -3.14074 D5 -0.01633 0.00022 0.00000 0.01031 0.01031 -0.00602 D6 3.13084 0.00017 0.00000 0.00724 0.00724 3.13808 D7 3.13673 0.00012 0.00000 0.00524 0.00524 -3.14122 D8 0.00072 0.00007 0.00000 0.00217 0.00217 0.00288 D9 1.36135 -0.00142 0.00000 0.00000 0.00001 1.36136 D10 -1.87059 -0.00064 0.00000 0.04449 0.04447 -1.82613 D11 -1.83298 -0.00030 0.00000 0.03861 0.03861 -1.79437 D12 1.21826 0.00049 0.00000 0.08310 0.08306 1.30133 D13 -0.02221 0.00054 0.00000 0.01905 0.01906 -0.00315 D14 3.11509 0.00050 0.00000 0.01786 0.01787 3.13296 D15 -3.11056 -0.00059 0.00000 -0.01989 -0.01990 -3.13045 D16 0.02674 -0.00062 0.00000 -0.02108 -0.02109 0.00565 D17 -0.05037 0.00039 0.00000 0.02710 0.02712 -0.02325 D18 3.09576 0.00035 0.00000 0.02472 0.02474 3.12049 D19 -3.10994 -0.00029 0.00000 -0.01313 -0.01316 -3.12310 D20 0.03618 -0.00033 0.00000 -0.01551 -0.01554 0.02064 D21 -3.10051 -0.00035 0.00000 -0.02324 -0.02326 -3.12377 D22 0.04339 -0.00037 0.00000 -0.02571 -0.02573 0.01766 D23 -0.04099 0.00033 0.00000 0.01701 0.01704 -0.02395 D24 3.10291 0.00031 0.00000 0.01454 0.01457 3.11749 D25 -0.01596 0.00020 0.00000 0.00745 0.00744 -0.00852 D26 2.12027 -0.00010 0.00000 0.00176 0.00176 2.12202 D27 -2.13937 -0.00011 0.00000 0.00171 0.00171 -2.13767 D28 3.13028 0.00016 0.00000 0.00501 0.00500 3.13528 D29 -1.01667 -0.00014 0.00000 -0.00068 -0.00068 -1.01736 D30 1.00687 -0.00014 0.00000 -0.00073 -0.00073 1.00614 D31 -0.00726 -0.00000 0.00000 0.00226 0.00226 -0.00499 D32 2.06467 0.00001 0.00000 0.00034 0.00034 2.06501 D33 -2.07645 0.00002 0.00000 0.00007 0.00007 -2.07638 D34 -2.08151 -0.00001 0.00000 0.00464 0.00463 -2.07687 D35 -0.00958 0.00001 0.00000 0.00271 0.00271 -0.00687 D36 2.13249 0.00001 0.00000 0.00244 0.00244 2.13493 D37 2.05957 -0.00002 0.00000 0.00512 0.00512 2.06469 D38 -2.15169 -0.00001 0.00000 0.00320 0.00320 -2.14850 D39 -0.00962 0.00000 0.00000 0.00293 0.00293 -0.00670 D40 0.02815 -0.00020 0.00000 -0.01125 -0.01124 0.01690 D41 -3.11582 -0.00018 0.00000 -0.00872 -0.00871 -3.12452 D42 -2.10649 0.00010 0.00000 -0.00593 -0.00593 -2.11242 D43 1.03273 0.00012 0.00000 -0.00340 -0.00339 1.02934 D44 2.15319 0.00013 0.00000 -0.00598 -0.00598 2.14721 D45 -0.99077 0.00016 0.00000 -0.00345 -0.00345 -0.99422 D46 -0.00135 0.00014 0.00000 0.00225 0.00224 0.00090 D47 -3.13685 -0.00004 0.00000 -0.00225 -0.00225 -3.13910 D48 3.13464 0.00019 0.00000 0.00534 0.00533 3.13997 D49 -0.00087 0.00000 0.00000 0.00084 0.00084 -0.00003 D50 0.00741 -0.00016 0.00000 -0.00425 -0.00424 0.00316 D51 -3.13228 -0.00020 0.00000 -0.00654 -0.00654 -3.13881 D52 -3.14027 0.00002 0.00000 0.00025 0.00024 -3.14003 D53 0.00323 -0.00001 0.00000 -0.00205 -0.00205 0.00118 D54 0.00428 -0.00017 0.00000 -0.00633 -0.00633 -0.00205 D55 -3.13297 -0.00014 0.00000 -0.00513 -0.00512 -3.13810 D56 -3.13921 -0.00014 0.00000 -0.00405 -0.00405 3.13993 D57 0.00672 -0.00011 0.00000 -0.00284 -0.00284 0.00388 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.086756 0.001800 NO RMS Displacement 0.028765 0.001200 NO Predicted change in Energy=-8.776261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122947 -0.735360 0.206756 2 6 0 0.008090 -0.001921 1.379722 3 7 0 1.253653 -0.015251 2.088669 4 6 0 2.371568 0.734650 1.694925 5 8 0 2.418504 1.443014 0.722623 6 6 0 3.481733 0.483362 2.704579 7 6 0 2.886691 -0.482306 3.733806 8 6 0 1.458847 -0.736799 3.273163 9 8 0 0.633667 -1.428956 3.811287 10 1 0 3.407646 -1.439287 3.786957 11 1 0 2.856458 -0.077704 4.746358 12 1 0 4.346194 0.079989 2.175420 13 1 0 3.784862 1.441443 3.128993 14 6 0 -1.334038 -0.728035 -0.474754 15 6 0 -2.408582 0.003704 0.020028 16 6 0 -2.271744 0.730608 1.198205 17 6 0 -1.061274 0.730408 1.880864 18 1 0 -0.944931 1.290092 2.800393 19 1 0 -3.107242 1.299349 1.587539 20 1 0 -3.352575 0.006344 -0.511378 21 1 0 -1.437620 -1.296313 -1.390998 22 1 0 0.720241 -1.301031 -0.169242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389588 0.000000 3 N 2.440325 1.433252 0.000000 4 C 3.255485 2.495580 1.402541 0.000000 5 O 3.386798 2.886124 2.312897 1.203891 0.000000 6 C 4.551717 3.749259 2.364805 1.521517 2.445309 7 C 4.643495 3.749510 2.364620 2.429685 3.604619 8 C 3.450352 2.495969 1.402057 2.342874 3.489668 9 O 3.747825 2.887955 2.313084 3.490054 4.579705 10 H 5.077248 4.406561 3.090590 3.189993 4.321597 11 H 5.469676 4.410576 3.104222 3.194727 4.323752 12 H 4.951127 4.411235 3.095223 2.135089 2.772083 13 H 5.343118 4.405366 3.100202 2.133895 2.767228 14 C 1.389694 2.401589 3.711515 4.536350 4.497636 15 C 2.409400 2.772923 4.206138 5.117558 5.085863 16 C 2.783768 2.401498 3.711827 4.669807 4.767822 17 C 2.414865 1.389600 2.440917 3.437877 3.736065 18 H 3.391913 2.143794 2.654100 3.539738 3.956414 19 H 3.866862 3.382571 4.582217 5.508882 5.594871 20 H 3.390625 3.856216 5.289428 6.177703 6.073889 21 H 2.143793 3.382664 4.581719 5.306377 5.180829 22 H 1.082740 2.143394 2.652532 3.216520 3.348029 6 7 8 9 10 6 C 0.000000 7 C 1.531633 0.000000 8 C 2.429846 1.521741 0.000000 9 O 3.604614 2.445049 1.203985 0.000000 10 H 2.207626 1.090886 2.134313 2.774105 0.000000 11 H 2.207855 1.090815 2.134953 2.764243 1.754470 12 H 1.090876 2.207916 3.195146 4.328491 2.405436 13 H 1.090841 2.207560 3.189964 4.316798 2.978895 14 C 5.896380 5.965477 4.674095 4.767945 6.414954 15 C 6.490970 6.486005 5.107665 5.067686 7.078170 16 C 5.952546 5.874512 4.513984 4.464676 6.607992 17 C 4.623684 4.526643 3.231440 3.355922 5.320903 18 H 4.500595 4.323654 3.179615 3.302591 5.231420 19 H 6.732623 6.611202 5.276021 5.136449 7.401442 20 H 7.568203 7.562328 6.166425 6.052739 8.140401 21 H 6.643871 6.754693 5.518784 5.601035 7.092831 22 H 4.366778 4.538458 3.565677 3.983525 4.784639 11 12 13 14 15 11 H 0.000000 12 H 2.975551 0.000000 13 H 2.405330 1.754409 0.000000 14 C 6.726306 6.319918 6.625463 0.000000 15 C 7.075695 7.090736 7.077535 1.391005 0.000000 16 C 6.288181 6.721262 6.396539 2.409506 1.391119 17 C 4.920643 5.454404 5.054546 2.783953 2.409574 18 H 4.484218 5.463602 4.743610 3.866630 3.395217 19 H 6.887680 7.575365 7.063807 3.392284 2.150329 20 H 8.136519 8.154468 8.139706 2.148289 1.083293 21 H 7.588890 6.932968 7.429666 1.083131 2.150304 22 H 5.497552 4.533452 5.271757 2.154467 3.395246 16 17 18 19 20 16 C 0.000000 17 C 1.389699 0.000000 18 H 2.154174 1.082736 0.000000 19 H 1.083100 2.143763 2.479252 0.000000 20 H 2.148354 3.390745 4.290989 2.477399 0.000000 21 H 3.392365 3.867081 4.949747 4.289147 2.477438 22 H 3.866451 3.391678 4.278488 4.949534 4.291168 21 22 21 H 0.000000 22 H 2.479732 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197795 0.5827762 0.4992180 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7976171378 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.005949 0.016838 0.007644 Rot= 0.999991 -0.003582 -0.000149 -0.002436 Ang= -0.50 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892840359 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309781 0.000607625 -0.000283460 2 6 -0.000419457 -0.001333755 0.000344719 3 7 -0.000090396 0.001499314 0.000395350 4 6 0.000101996 -0.000763508 -0.000478352 5 8 0.000136471 0.000049437 0.000018757 6 6 0.000069046 0.000088117 0.000018678 7 6 -0.000055118 0.000005179 0.000021787 8 6 -0.000022057 -0.000132902 0.000080191 9 8 0.000087290 -0.000003058 0.000025463 10 1 -0.000001829 0.000003293 -0.000013401 11 1 -0.000006534 -0.000011868 -0.000015738 12 1 -0.000017772 -0.000007643 -0.000008498 13 1 -0.000001608 -0.000012355 -0.000001696 14 6 0.000054706 0.000058265 -0.000052103 15 6 -0.000117211 -0.000022555 0.000020909 16 6 0.000090764 0.000012320 -0.000051100 17 6 0.000024918 -0.000033575 0.000028962 18 1 -0.000041277 -0.000007027 -0.000044789 19 1 -0.000010997 -0.000009806 -0.000013100 20 1 -0.000009453 -0.000000407 -0.000002956 21 1 -0.000017313 0.000041000 -0.000000618 22 1 -0.000063953 -0.000026090 0.000010996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499314 RMS 0.000300863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735179 RMS 0.000113690 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 14 out of 61 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= -8.95D-05 DEPred=-8.78D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.1548D+00 4.0128D-01 Trust test= 1.02D+00 RLast= 1.34D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00509 0.00841 0.01865 0.02023 Eigenvalues --- 0.02186 0.02200 0.02219 0.02237 0.02277 Eigenvalues --- 0.02336 0.02488 0.02604 0.03541 0.03848 Eigenvalues --- 0.04841 0.05187 0.05673 0.08311 0.08662 Eigenvalues --- 0.09092 0.10786 0.14964 0.15534 0.15712 Eigenvalues --- 0.15982 0.15994 0.19401 0.21218 0.21850 Eigenvalues --- 0.22420 0.22950 0.24087 0.25997 0.26588 Eigenvalues --- 0.26830 0.28864 0.29256 0.31593 0.34661 Eigenvalues --- 0.34672 0.34695 0.34766 0.35511 0.35608 Eigenvalues --- 0.35621 0.35665 0.35872 0.37006 0.40529 Eigenvalues --- 0.42726 0.43754 0.46767 0.47282 0.47721 Eigenvalues --- 0.47923 0.51890 0.99164 1.020081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77198500D-06 EMin= 6.21173334D-04 Quartic linear search produced a step of 0.04849. Iteration 1 RMS(Cart)= 0.00265786 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62594 -0.00006 -0.00004 -0.00017 -0.00021 2.62573 R2 2.62614 0.00005 -0.00000 0.00012 0.00012 2.62626 R3 2.04608 -0.00004 0.00002 -0.00008 -0.00006 2.04602 R4 2.70845 0.00019 0.00003 0.00040 0.00043 2.70888 R5 2.62596 -0.00001 -0.00004 -0.00002 -0.00006 2.62590 R6 2.65042 0.00001 -0.00006 -0.00027 -0.00033 2.65009 R7 2.64950 0.00017 -0.00009 0.00048 0.00039 2.64989 R8 2.27502 0.00002 -0.00001 0.00006 0.00005 2.27507 R9 2.87525 0.00002 0.00002 0.00022 0.00025 2.87550 R10 2.89437 -0.00000 0.00004 -0.00006 -0.00001 2.89435 R11 2.06146 -0.00001 -0.00000 -0.00006 -0.00007 2.06139 R12 2.06139 -0.00001 -0.00000 -0.00001 -0.00001 2.06138 R13 2.87567 -0.00005 0.00004 -0.00014 -0.00010 2.87557 R14 2.06148 -0.00000 -0.00000 0.00002 0.00002 2.06149 R15 2.06134 -0.00002 -0.00000 -0.00006 -0.00006 2.06128 R16 2.27520 -0.00005 -0.00000 -0.00009 -0.00009 2.27511 R17 2.62862 0.00000 0.00001 0.00004 0.00005 2.62866 R18 2.04682 -0.00002 -0.00000 -0.00004 -0.00004 2.04678 R19 2.62883 -0.00005 0.00001 -0.00002 -0.00001 2.62882 R20 2.04713 0.00001 -0.00000 -0.00000 -0.00000 2.04712 R21 2.62615 0.00000 0.00001 -0.00006 -0.00006 2.62609 R22 2.04676 -0.00000 -0.00000 0.00002 0.00002 2.04678 R23 2.04607 -0.00005 0.00002 -0.00009 -0.00007 2.04600 A1 2.08674 0.00002 -0.00002 0.00004 0.00001 2.08675 A2 2.08914 0.00003 -0.00003 0.00021 0.00017 2.08932 A3 2.10729 -0.00005 0.00006 -0.00025 -0.00019 2.10710 A4 2.08814 -0.00002 0.00001 -0.00002 -0.00003 2.08811 A5 2.10599 -0.00004 0.00008 -0.00009 -0.00002 2.10597 A6 2.08896 0.00006 -0.00003 0.00012 0.00008 2.08904 A7 2.15178 0.00011 -0.00003 0.00060 0.00055 2.15234 A8 2.15299 -0.00005 -0.00002 -0.00038 -0.00041 2.15258 A9 1.97761 -0.00005 0.00016 -0.00015 -0.00000 1.97761 A10 2.18023 0.00015 -0.00003 0.00058 0.00056 2.18079 A11 1.88281 0.00002 -0.00008 0.00017 0.00009 1.88291 A12 2.22014 -0.00018 0.00011 -0.00076 -0.00065 2.21949 A13 1.84063 0.00000 0.00001 -0.00008 -0.00007 1.84056 A14 1.89377 -0.00001 0.00001 -0.00007 -0.00006 1.89371 A15 1.89218 0.00000 0.00001 -0.00013 -0.00013 1.89205 A16 1.98307 -0.00004 -0.00024 0.00034 0.00010 1.98317 A17 1.98260 0.00004 0.00023 -0.00022 0.00001 1.98261 A18 1.86846 0.00001 -0.00001 0.00014 0.00013 1.86859 A19 1.84062 0.00003 0.00001 0.00007 0.00007 1.84069 A20 1.98264 -0.00005 -0.00023 0.00002 -0.00021 1.98243 A21 1.98305 0.00004 0.00022 0.00006 0.00028 1.98333 A22 1.89244 -0.00001 0.00003 -0.00019 -0.00016 1.89227 A23 1.89338 -0.00002 -0.00002 0.00007 0.00005 1.89343 A24 1.86857 0.00001 -0.00000 -0.00003 -0.00004 1.86854 A25 1.88283 -0.00001 -0.00007 0.00004 -0.00003 1.88280 A26 2.18114 0.00009 -0.00001 0.00011 0.00011 2.18125 A27 2.21922 -0.00008 0.00008 -0.00016 -0.00008 2.21914 A28 2.09619 0.00003 -0.00003 0.00013 0.00011 2.09629 A29 2.08911 0.00002 0.00002 0.00014 0.00016 2.08927 A30 2.09789 -0.00004 0.00001 -0.00027 -0.00026 2.09762 A31 2.09456 -0.00007 0.00005 -0.00033 -0.00028 2.09428 A32 2.09434 0.00004 -0.00002 0.00015 0.00013 2.09447 A33 2.09428 0.00003 -0.00002 0.00018 0.00016 2.09444 A34 2.09629 0.00005 -0.00004 0.00025 0.00021 2.09649 A35 2.09780 -0.00004 0.00001 -0.00023 -0.00022 2.09758 A36 2.08910 -0.00001 0.00003 -0.00002 0.00001 2.08911 A37 2.08658 0.00002 -0.00002 -0.00001 -0.00003 2.08656 A38 2.08979 0.00003 -0.00004 0.00037 0.00033 2.09011 A39 2.10680 -0.00005 0.00006 -0.00036 -0.00029 2.10650 D1 3.13449 0.00021 0.00087 0.00244 0.00330 3.13779 D2 0.00718 -0.00010 -0.00102 0.00196 0.00094 0.00812 D3 -0.01343 0.00020 0.00111 0.00177 0.00288 -0.01055 D4 -3.14074 -0.00010 -0.00078 0.00130 0.00052 -3.14023 D5 -0.00602 0.00001 0.00050 -0.00185 -0.00135 -0.00737 D6 3.13808 0.00001 0.00035 -0.00143 -0.00108 3.13700 D7 -3.14122 0.00001 0.00025 -0.00118 -0.00092 3.14104 D8 0.00288 0.00001 0.00011 -0.00076 -0.00065 0.00223 D9 1.36136 -0.00074 0.00000 0.00000 -0.00000 1.36136 D10 -1.82613 -0.00041 0.00216 0.00197 0.00413 -1.82200 D11 -1.79437 -0.00044 0.00187 0.00047 0.00234 -1.79203 D12 1.30133 -0.00011 0.00403 0.00244 0.00647 1.30779 D13 -0.00315 0.00011 0.00092 -0.00124 -0.00031 -0.00346 D14 3.13296 0.00012 0.00087 -0.00025 0.00062 3.13358 D15 -3.13045 -0.00019 -0.00096 -0.00171 -0.00267 -3.13313 D16 0.00565 -0.00019 -0.00102 -0.00072 -0.00174 0.00391 D17 -0.02325 0.00018 0.00131 -0.00107 0.00025 -0.02300 D18 3.12049 0.00014 0.00120 -0.00136 -0.00016 3.12033 D19 -3.12310 -0.00011 -0.00064 -0.00285 -0.00349 -3.12659 D20 0.02064 -0.00015 -0.00075 -0.00315 -0.00391 0.01673 D21 -3.12377 -0.00015 -0.00113 0.00032 -0.00080 -3.12457 D22 0.01766 -0.00017 -0.00125 0.00044 -0.00081 0.01686 D23 -0.02395 0.00014 0.00083 0.00214 0.00297 -0.02098 D24 3.11749 0.00013 0.00071 0.00226 0.00297 3.12045 D25 -0.00852 0.00009 0.00036 0.00279 0.00315 -0.00538 D26 2.12202 0.00003 0.00009 0.00311 0.00319 2.12521 D27 -2.13767 0.00004 0.00008 0.00316 0.00324 -2.13442 D28 3.13528 0.00005 0.00024 0.00248 0.00272 3.13800 D29 -1.01736 -0.00000 -0.00003 0.00280 0.00277 -1.01459 D30 1.00614 0.00000 -0.00004 0.00285 0.00282 1.00896 D31 -0.00499 -0.00001 0.00011 -0.00153 -0.00142 -0.00641 D32 2.06501 -0.00003 0.00002 -0.00171 -0.00169 2.06332 D33 -2.07638 -0.00003 0.00000 -0.00169 -0.00169 -2.07806 D34 -2.07687 0.00003 0.00022 -0.00158 -0.00136 -2.07823 D35 -0.00687 0.00001 0.00013 -0.00176 -0.00163 -0.00850 D36 2.13493 0.00001 0.00012 -0.00174 -0.00162 2.13331 D37 2.06469 0.00002 0.00025 -0.00187 -0.00162 2.06307 D38 -2.14850 0.00000 0.00015 -0.00204 -0.00189 -2.15038 D39 -0.00670 -0.00000 0.00014 -0.00203 -0.00189 -0.00858 D40 0.01690 -0.00008 -0.00055 -0.00023 -0.00077 0.01613 D41 -3.12452 -0.00006 -0.00042 -0.00035 -0.00077 -3.12529 D42 -2.11242 -0.00003 -0.00029 -0.00018 -0.00047 -2.11289 D43 1.02934 -0.00001 -0.00016 -0.00031 -0.00047 1.02887 D44 2.14721 -0.00002 -0.00029 -0.00008 -0.00037 2.14684 D45 -0.99422 -0.00000 -0.00017 -0.00020 -0.00037 -0.99459 D46 0.00090 0.00005 0.00011 0.00102 0.00113 0.00203 D47 -3.13910 0.00000 -0.00011 0.00059 0.00048 -3.13862 D48 3.13997 0.00006 0.00026 0.00060 0.00086 3.14083 D49 -0.00003 0.00001 0.00004 0.00017 0.00021 0.00019 D50 0.00316 -0.00004 -0.00021 -0.00029 -0.00049 0.00267 D51 -3.13881 -0.00005 -0.00032 -0.00014 -0.00046 -3.13927 D52 -3.14003 0.00001 0.00001 0.00014 0.00015 -3.13987 D53 0.00118 -0.00000 -0.00010 0.00029 0.00019 0.00137 D54 -0.00205 -0.00005 -0.00031 0.00039 0.00008 -0.00196 D55 -3.13810 -0.00005 -0.00025 -0.00061 -0.00086 -3.13895 D56 3.13993 -0.00003 -0.00020 0.00024 0.00005 3.13998 D57 0.00388 -0.00003 -0.00014 -0.00076 -0.00089 0.00299 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009441 0.001800 NO RMS Displacement 0.002658 0.001200 NO Predicted change in Energy=-1.073879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124097 -0.737796 0.209318 2 6 0 0.007034 -0.003013 1.381301 3 7 0 1.253151 -0.014811 2.089757 4 6 0 2.370686 0.734939 1.695271 5 8 0 2.417902 1.442763 0.722557 6 6 0 3.481101 0.485169 2.705222 7 6 0 2.887884 -0.483187 3.732967 8 6 0 1.460278 -0.739034 3.272523 9 8 0 0.636712 -1.433952 3.809454 10 1 0 3.410259 -1.439525 3.783875 11 1 0 2.857562 -0.080788 4.746360 12 1 0 4.346752 0.084620 2.175936 13 1 0 3.781504 1.443539 3.130905 14 6 0 -1.334350 -0.728828 -0.473789 15 6 0 -2.408528 0.004634 0.019303 16 6 0 -2.271472 0.732652 1.196759 17 6 0 -1.061697 0.731445 1.880589 18 1 0 -0.945477 1.292770 2.799087 19 1 0 -3.106514 1.303094 1.584604 20 1 0 -3.351973 0.008208 -0.513068 21 1 0 -1.437840 -1.297334 -1.389877 22 1 0 0.718324 -1.305567 -0.165135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389477 0.000000 3 N 2.440404 1.433477 0.000000 4 C 3.255909 2.495997 1.402365 0.000000 5 O 3.388217 2.887299 2.313093 1.203916 0.000000 6 C 4.552212 3.749697 2.364855 1.521647 2.445064 7 C 4.642517 3.749694 2.364713 2.429719 3.604543 8 C 3.448691 2.496070 1.402261 2.342896 3.489929 9 O 3.744922 2.887907 2.313292 3.490061 4.580072 10 H 5.075584 4.406571 3.090786 3.189243 4.320187 11 H 5.468702 4.410803 3.104195 3.195560 4.324985 12 H 4.953024 4.412741 3.096398 2.135133 2.770798 13 H 5.342997 4.404572 3.098926 2.133909 2.767589 14 C 1.389758 2.401557 3.711705 4.535937 4.497382 15 C 2.409550 2.773091 4.206548 5.116942 5.084998 16 C 2.783609 2.401426 3.712023 4.668848 4.766482 17 C 2.414728 1.389569 2.441141 3.437383 3.735588 18 H 3.391868 2.143933 2.654596 3.539283 3.955602 19 H 3.866712 3.382518 4.582438 5.507701 5.593014 20 H 3.390803 3.856383 5.289839 6.176870 6.072576 21 H 2.143928 3.382655 4.581938 5.305953 5.180469 22 H 1.082706 2.143373 2.652665 3.217930 3.351101 6 7 8 9 10 6 C 0.000000 7 C 1.531627 0.000000 8 C 2.429862 1.521686 0.000000 9 O 3.604568 2.444910 1.203938 0.000000 10 H 2.207478 1.090894 2.134150 2.773671 0.000000 11 H 2.208020 1.090783 2.134921 2.764240 1.754427 12 H 1.090841 2.207951 3.195723 4.328839 2.405308 13 H 1.090835 2.207557 3.189322 4.316260 2.979304 14 C 5.896479 5.965266 4.673853 4.767437 6.414367 15 C 6.490978 6.487006 5.109221 5.070331 7.079256 16 C 5.952210 5.876187 4.516703 4.469662 6.610112 17 C 4.623601 4.528336 3.234215 3.360663 5.322969 18 H 4.500625 4.326756 3.184341 3.310465 5.235234 19 H 6.732122 6.613553 5.279673 5.143260 7.404531 20 H 7.568077 7.563472 6.168211 6.055875 8.141709 21 H 6.644030 6.754129 5.518039 5.599596 7.091685 22 H 4.367908 4.536354 3.562155 3.977499 4.781123 11 12 13 14 15 11 H 0.000000 12 H 2.975252 0.000000 13 H 2.405605 1.754461 0.000000 14 C 6.726220 6.321207 6.624573 0.000000 15 C 7.077010 7.091634 7.075946 1.391030 0.000000 16 C 6.290337 6.721579 6.394122 2.409326 1.391114 17 C 4.922698 5.454992 5.052421 2.783852 2.409687 18 H 4.487945 5.464031 4.741011 3.866497 3.395145 19 H 6.890722 7.575324 7.060848 3.392087 2.150198 20 H 8.138048 8.155179 8.137887 2.148387 1.083292 21 H 7.588404 6.934430 7.429092 1.083110 2.150150 22 H 5.495380 4.536378 5.273001 2.154383 3.395268 16 17 18 19 20 16 C 0.000000 17 C 1.389669 0.000000 18 H 2.153937 1.082696 0.000000 19 H 1.083108 2.143751 2.478943 0.000000 20 H 2.148444 3.390874 4.290884 2.477339 0.000000 21 H 3.392120 3.866960 4.949594 4.288851 2.477326 22 H 3.866261 3.391590 4.278575 4.949353 4.291198 21 22 21 H 0.000000 22 H 2.479739 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196943 0.5825586 0.4992272 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7614861472 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000280 0.000304 0.000232 Rot= 1.000000 -0.000205 -0.000063 -0.000090 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892841450 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245650 0.000606235 -0.000401844 2 6 -0.000219883 -0.001179604 0.000334679 3 7 -0.000277680 0.001205494 0.000482514 4 6 0.000234708 -0.000604697 -0.000435516 5 8 0.000037203 0.000018062 0.000015240 6 6 -0.000005657 0.000015865 -0.000019062 7 6 -0.000014997 -0.000023665 0.000007192 8 6 0.000020078 -0.000010444 0.000039701 9 8 0.000030081 -0.000001223 0.000010778 10 1 0.000000640 0.000002384 -0.000005015 11 1 -0.000004780 0.000004491 -0.000002438 12 1 -0.000000995 -0.000005254 -0.000002559 13 1 -0.000004126 -0.000006527 0.000001892 14 6 -0.000012926 -0.000023190 0.000009445 15 6 0.000007932 0.000018578 0.000002782 16 6 -0.000018560 -0.000025822 -0.000017696 17 6 0.000015637 0.000014974 -0.000000043 18 1 -0.000004447 -0.000008650 -0.000013694 19 1 -0.000001156 -0.000006547 0.000001985 20 1 -0.000001662 0.000007528 -0.000004134 21 1 0.000000771 0.000000612 0.000003266 22 1 -0.000025832 0.000001399 -0.000007471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205494 RMS 0.000261858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694040 RMS 0.000100399 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 14 out of 61 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= -1.09D-06 DEPred=-1.07D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 1.1548D+00 4.5807D-02 Trust test= 1.02D+00 RLast= 1.53D-02 DXMaxT set to 6.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00063 0.00489 0.00826 0.01870 0.02018 Eigenvalues --- 0.02183 0.02205 0.02221 0.02237 0.02298 Eigenvalues --- 0.02335 0.02603 0.02731 0.03552 0.03859 Eigenvalues --- 0.04838 0.05189 0.05664 0.08320 0.08662 Eigenvalues --- 0.09087 0.10786 0.15047 0.15376 0.15736 Eigenvalues --- 0.15982 0.15991 0.19399 0.21052 0.21863 Eigenvalues --- 0.22412 0.22939 0.24181 0.25830 0.26465 Eigenvalues --- 0.26801 0.28902 0.29254 0.31441 0.34651 Eigenvalues --- 0.34676 0.34689 0.34751 0.35478 0.35608 Eigenvalues --- 0.35621 0.35660 0.35873 0.36795 0.40396 Eigenvalues --- 0.42434 0.43635 0.46766 0.47055 0.47632 Eigenvalues --- 0.47897 0.50180 0.99136 1.019891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.29796729D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91965 0.08035 Iteration 1 RMS(Cart)= 0.00058334 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62573 0.00002 0.00002 -0.00001 0.00001 2.62574 R2 2.62626 0.00000 -0.00001 0.00002 0.00001 2.62627 R3 2.04602 -0.00002 0.00001 -0.00004 -0.00003 2.04598 R4 2.70888 0.00005 -0.00003 0.00010 0.00006 2.70894 R5 2.62590 0.00000 0.00000 -0.00002 -0.00001 2.62589 R6 2.65009 0.00003 0.00003 0.00002 0.00005 2.65014 R7 2.64989 0.00006 -0.00003 0.00016 0.00013 2.65002 R8 2.27507 0.00000 -0.00000 -0.00000 -0.00000 2.27507 R9 2.87550 -0.00002 -0.00002 -0.00003 -0.00005 2.87545 R10 2.89435 -0.00000 0.00000 -0.00000 0.00000 2.89436 R11 2.06139 0.00000 0.00001 0.00001 0.00002 2.06141 R12 2.06138 -0.00001 0.00000 -0.00003 -0.00003 2.06135 R13 2.87557 -0.00003 0.00001 -0.00009 -0.00008 2.87549 R14 2.06149 -0.00000 -0.00000 -0.00002 -0.00002 2.06147 R15 2.06128 -0.00000 0.00000 0.00001 0.00001 2.06129 R16 2.27511 -0.00002 0.00001 -0.00002 -0.00002 2.27510 R17 2.62866 -0.00001 -0.00000 -0.00000 -0.00000 2.62866 R18 2.04678 -0.00000 0.00000 -0.00001 -0.00001 2.04677 R19 2.62882 -0.00002 0.00000 -0.00004 -0.00004 2.62879 R20 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R21 2.62609 0.00002 0.00000 0.00003 0.00003 2.62612 R22 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R23 2.04600 -0.00002 0.00001 -0.00004 -0.00003 2.04597 A1 2.08675 0.00001 -0.00000 0.00004 0.00004 2.08679 A2 2.08932 0.00001 -0.00001 0.00014 0.00013 2.08944 A3 2.10710 -0.00003 0.00002 -0.00018 -0.00016 2.10694 A4 2.08811 0.00001 0.00000 0.00003 0.00003 2.08815 A5 2.10597 -0.00002 0.00000 -0.00006 -0.00006 2.10591 A6 2.08904 0.00001 -0.00001 0.00003 0.00003 2.08907 A7 2.15234 0.00001 -0.00004 0.00010 0.00006 2.15240 A8 2.15258 0.00002 0.00003 0.00002 0.00005 2.15263 A9 1.97761 -0.00003 0.00000 -0.00008 -0.00008 1.97753 A10 2.18079 0.00005 -0.00004 0.00018 0.00014 2.18093 A11 1.88291 0.00000 -0.00001 0.00002 0.00002 1.88292 A12 2.21949 -0.00005 0.00005 -0.00021 -0.00016 2.21933 A13 1.84056 0.00001 0.00001 0.00003 0.00004 1.84060 A14 1.89371 -0.00000 0.00000 -0.00012 -0.00012 1.89359 A15 1.89205 -0.00000 0.00001 0.00008 0.00009 1.89214 A16 1.98317 -0.00004 -0.00001 -0.00012 -0.00013 1.98304 A17 1.98261 0.00003 -0.00000 0.00008 0.00008 1.98269 A18 1.86859 0.00001 -0.00001 0.00005 0.00004 1.86863 A19 1.84069 0.00000 -0.00001 -0.00000 -0.00001 1.84068 A20 1.98243 -0.00004 0.00002 0.00004 0.00006 1.98249 A21 1.98333 0.00003 -0.00002 -0.00008 -0.00010 1.98323 A22 1.89227 0.00000 0.00001 0.00005 0.00006 1.89234 A23 1.89343 -0.00000 -0.00000 -0.00007 -0.00008 1.89335 A24 1.86854 0.00000 0.00000 0.00006 0.00007 1.86860 A25 1.88280 0.00001 0.00000 0.00004 0.00004 1.88284 A26 2.18125 0.00003 -0.00001 0.00007 0.00006 2.18130 A27 2.21914 -0.00004 0.00001 -0.00011 -0.00010 2.21904 A28 2.09629 0.00000 -0.00001 0.00003 0.00002 2.09631 A29 2.08927 -0.00000 -0.00001 -0.00001 -0.00002 2.08925 A30 2.09762 -0.00000 0.00002 -0.00002 0.00000 2.09763 A31 2.09428 -0.00001 0.00002 -0.00008 -0.00005 2.09423 A32 2.09447 0.00001 -0.00001 0.00005 0.00004 2.09451 A33 2.09444 0.00000 -0.00001 0.00003 0.00001 2.09445 A34 2.09649 0.00001 -0.00002 0.00006 0.00004 2.09654 A35 2.09758 -0.00001 0.00002 -0.00003 -0.00002 2.09756 A36 2.08911 -0.00000 -0.00000 -0.00003 -0.00003 2.08908 A37 2.08656 0.00001 0.00000 0.00001 0.00002 2.08657 A38 2.09011 -0.00000 -0.00003 0.00006 0.00003 2.09015 A39 2.10650 -0.00001 0.00002 -0.00007 -0.00005 2.10646 D1 3.13779 0.00013 -0.00027 0.00006 -0.00020 3.13759 D2 0.00812 -0.00013 -0.00008 -0.00015 -0.00023 0.00789 D3 -0.01055 0.00015 -0.00023 0.00032 0.00009 -0.01046 D4 -3.14023 -0.00010 -0.00004 0.00011 0.00007 -3.14016 D5 -0.00737 0.00006 0.00011 0.00019 0.00030 -0.00707 D6 3.13700 0.00004 0.00009 -0.00003 0.00006 3.13706 D7 3.14104 0.00003 0.00007 -0.00007 0.00000 3.14105 D8 0.00223 0.00001 0.00005 -0.00029 -0.00024 0.00199 D9 1.36136 -0.00069 0.00000 0.00000 -0.00000 1.36136 D10 -1.82200 -0.00040 -0.00033 0.00128 0.00094 -1.82106 D11 -1.79203 -0.00044 -0.00019 0.00021 0.00002 -1.79202 D12 1.30779 -0.00015 -0.00052 0.00148 0.00096 1.30875 D13 -0.00346 0.00013 0.00002 0.00014 0.00017 -0.00329 D14 3.13358 0.00010 -0.00005 0.00011 0.00006 3.13364 D15 -3.13313 -0.00013 0.00021 -0.00007 0.00015 -3.13298 D16 0.00391 -0.00015 0.00014 -0.00010 0.00004 0.00395 D17 -0.02300 0.00017 -0.00002 0.00109 0.00107 -0.02193 D18 3.12033 0.00016 0.00001 0.00106 0.00107 3.12140 D19 -3.12659 -0.00009 0.00028 -0.00007 0.00021 -3.12638 D20 0.01673 -0.00011 0.00031 -0.00010 0.00021 0.01694 D21 -3.12457 -0.00016 0.00006 -0.00053 -0.00047 -3.12504 D22 0.01686 -0.00017 0.00006 -0.00054 -0.00048 0.01638 D23 -0.02098 0.00011 -0.00024 0.00063 0.00039 -0.02059 D24 3.12045 0.00010 -0.00024 0.00062 0.00038 3.12083 D25 -0.00538 0.00006 -0.00025 -0.00046 -0.00071 -0.00609 D26 2.12521 0.00003 -0.00026 -0.00065 -0.00091 2.12430 D27 -2.13442 0.00003 -0.00026 -0.00062 -0.00088 -2.13530 D28 3.13800 0.00004 -0.00022 -0.00050 -0.00071 3.13729 D29 -1.01459 0.00001 -0.00022 -0.00069 -0.00091 -1.01550 D30 1.00896 0.00001 -0.00023 -0.00065 -0.00088 1.00808 D31 -0.00641 -0.00000 0.00011 0.00080 0.00091 -0.00550 D32 2.06332 -0.00002 0.00014 0.00088 0.00102 2.06434 D33 -2.07806 -0.00002 0.00014 0.00094 0.00107 -2.07699 D34 -2.07823 0.00002 0.00011 0.00100 0.00111 -2.07712 D35 -0.00850 -0.00000 0.00013 0.00108 0.00121 -0.00729 D36 2.13331 0.00000 0.00013 0.00113 0.00127 2.13457 D37 2.06307 0.00002 0.00013 0.00096 0.00109 2.06416 D38 -2.15038 0.00000 0.00015 0.00104 0.00119 -2.14919 D39 -0.00858 0.00000 0.00015 0.00109 0.00125 -0.00734 D40 0.01613 -0.00006 0.00006 -0.00088 -0.00082 0.01531 D41 -3.12529 -0.00005 0.00006 -0.00087 -0.00081 -3.12610 D42 -2.11289 -0.00002 0.00004 -0.00095 -0.00092 -2.11380 D43 1.02887 -0.00001 0.00004 -0.00094 -0.00091 1.02797 D44 2.14684 -0.00003 0.00003 -0.00102 -0.00099 2.14585 D45 -0.99459 -0.00001 0.00003 -0.00101 -0.00098 -0.99556 D46 0.00203 0.00002 -0.00009 -0.00023 -0.00032 0.00171 D47 -3.13862 -0.00001 -0.00004 -0.00017 -0.00021 -3.13882 D48 3.14083 0.00004 -0.00007 -0.00001 -0.00008 3.14075 D49 0.00019 0.00001 -0.00002 0.00005 0.00003 0.00022 D50 0.00267 -0.00002 0.00004 0.00022 0.00026 0.00293 D51 -3.13927 -0.00003 0.00004 0.00020 0.00024 -3.13903 D52 -3.13987 0.00001 -0.00001 0.00016 0.00015 -3.13973 D53 0.00137 -0.00001 -0.00002 0.00014 0.00013 0.00150 D54 -0.00196 -0.00005 -0.00001 -0.00018 -0.00018 -0.00215 D55 -3.13895 -0.00003 0.00007 -0.00014 -0.00008 -3.13903 D56 3.13998 -0.00004 -0.00000 -0.00016 -0.00016 3.13982 D57 0.00299 -0.00001 0.00007 -0.00013 -0.00006 0.00293 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-6.681377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124030 -0.737611 0.209561 2 6 0 0.006914 -0.002645 1.381456 3 7 0 1.252963 -0.014214 2.090101 4 6 0 2.370545 0.735564 1.695710 5 8 0 2.417712 1.444113 0.723525 6 6 0 3.481291 0.484823 2.705021 7 6 0 2.887971 -0.483310 3.732918 8 6 0 1.460400 -0.739119 3.272476 9 8 0 0.637088 -1.434512 3.809165 10 1 0 3.410291 -1.439649 3.784127 11 1 0 2.857549 -0.080574 4.746181 12 1 0 4.346258 0.083579 2.175123 13 1 0 3.782764 1.442859 3.130657 14 6 0 -1.334267 -0.729065 -0.473590 15 6 0 -2.408564 0.004451 0.019155 16 6 0 -2.271707 0.732625 1.196514 17 6 0 -1.061965 0.731791 1.880437 18 1 0 -0.945973 1.293325 2.798814 19 1 0 -3.106889 1.302945 1.584238 20 1 0 -3.351945 0.007865 -0.513333 21 1 0 -1.437568 -1.297774 -1.389568 22 1 0 0.718364 -1.305468 -0.164771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389482 0.000000 3 N 2.440460 1.433510 0.000000 4 C 3.256039 2.496089 1.402391 0.000000 5 O 3.388883 2.887547 2.313198 1.203914 0.000000 6 C 4.551923 3.749766 2.364870 1.521622 2.444946 7 C 4.642291 3.749787 2.364772 2.429732 3.604518 8 C 3.448459 2.496192 1.402329 2.342914 3.490000 9 O 3.744613 2.888102 2.313380 3.490099 4.580205 10 H 5.075609 4.406902 3.091222 3.189687 4.320715 11 H 5.468311 4.410620 3.103846 3.195094 4.324336 12 H 4.951894 4.412170 3.096008 2.135032 2.770826 13 H 5.343246 4.405250 3.099308 2.133939 2.767246 14 C 1.389764 2.401593 3.711776 4.536148 4.498125 15 C 2.409566 2.773165 4.206655 5.117152 5.085440 16 C 2.783557 2.401445 3.712084 4.669016 4.766611 17 C 2.414683 1.389562 2.441183 3.437480 3.735505 18 H 3.391832 2.143931 2.654666 3.539382 3.955241 19 H 3.866660 3.382522 4.582479 5.507870 5.593029 20 H 3.390833 3.856459 5.289947 6.177080 6.073020 21 H 2.143916 3.382670 4.581984 5.306141 5.181340 22 H 1.082688 2.143438 2.652845 3.218215 3.352171 6 7 8 9 10 6 C 0.000000 7 C 1.531627 0.000000 8 C 2.429823 1.521645 0.000000 9 O 3.604507 2.444805 1.203930 0.000000 10 H 2.207510 1.090883 2.134152 2.773321 0.000000 11 H 2.207954 1.090790 2.134833 2.764343 1.754467 12 H 1.090852 2.207870 3.195183 4.328121 2.405234 13 H 1.090818 2.207600 3.189751 4.316817 2.979028 14 C 5.896328 5.965098 4.673679 4.767168 6.414352 15 C 6.491149 6.487158 5.109390 5.070580 7.079513 16 C 5.952645 5.876574 4.517109 4.470293 6.610568 17 C 4.624079 4.528814 3.234761 3.361495 5.323558 18 H 4.501459 4.327598 3.185250 3.311795 5.236127 19 H 6.732725 6.614066 5.280180 5.144058 7.405063 20 H 7.568250 7.563627 6.168387 6.056140 8.141947 21 H 6.643680 6.753777 5.517696 5.599082 7.091472 22 H 4.367449 4.535981 3.561747 3.976862 4.781032 11 12 13 14 15 11 H 0.000000 12 H 2.975490 0.000000 13 H 2.405574 1.754484 0.000000 14 C 6.725910 6.320161 6.625092 0.000000 15 C 7.077001 7.090985 7.076934 1.391027 0.000000 16 C 6.290524 6.721339 6.395463 2.409269 1.391094 17 C 4.922908 5.454897 5.053718 2.783827 2.409713 18 H 4.488498 5.464447 4.742724 3.866454 3.395125 19 H 6.891047 7.575315 7.062457 3.392036 2.150169 20 H 8.138067 8.154499 8.138915 2.148411 1.083294 21 H 7.587952 6.933094 7.429358 1.083105 2.150145 22 H 5.494900 4.534994 5.272920 2.154276 3.395202 16 17 18 19 20 16 C 0.000000 17 C 1.389685 0.000000 18 H 2.153908 1.082678 0.000000 19 H 1.083108 2.143750 2.478880 0.000000 20 H 2.148435 3.390902 4.290855 2.477315 0.000000 21 H 3.392069 3.866929 4.949546 4.288810 2.477362 22 H 3.866193 3.391589 4.278620 4.949285 4.291126 21 22 21 H 0.000000 22 H 2.479562 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196588 0.5824987 0.4992098 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7485444459 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000033 0.000707 0.000140 Rot= 1.000000 -0.000094 0.000008 -0.000065 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892841529 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223874 0.000577300 -0.000396848 2 6 -0.000207389 -0.001157503 0.000341253 3 7 -0.000257652 0.001182206 0.000474228 4 6 0.000234754 -0.000595560 -0.000420409 5 8 0.000011123 0.000004616 0.000002139 6 6 -0.000002034 0.000005815 -0.000005922 7 6 -0.000004818 -0.000004531 -0.000003314 8 6 0.000006531 -0.000009672 0.000017422 9 8 0.000011517 0.000003042 -0.000000369 10 1 -0.000000553 0.000000348 -0.000000129 11 1 -0.000001695 -0.000000393 -0.000000631 12 1 -0.000000286 0.000000236 -0.000000901 13 1 -0.000000164 -0.000001775 0.000002295 14 6 -0.000000901 0.000004795 -0.000005003 15 6 0.000007539 -0.000001563 0.000010110 16 6 -0.000013141 -0.000003579 -0.000007456 17 6 -0.000002050 -0.000000873 -0.000001639 18 1 0.000000758 -0.000004920 -0.000002165 19 1 0.000000745 -0.000000296 -0.000000251 20 1 -0.000000880 0.000002518 -0.000001641 21 1 0.000000761 -0.000002221 0.000001204 22 1 -0.000006040 0.000002011 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182206 RMS 0.000255752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689708 RMS 0.000098901 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 14 out of 61 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= -7.94D-08 DEPred=-6.68D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.15D-03 DXMaxT set to 6.87D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00064 0.00478 0.00839 0.01903 0.02035 Eigenvalues --- 0.02137 0.02206 0.02229 0.02247 0.02302 Eigenvalues --- 0.02326 0.02572 0.02654 0.03542 0.03859 Eigenvalues --- 0.04832 0.05190 0.05649 0.08331 0.08662 Eigenvalues --- 0.09073 0.10778 0.14888 0.15437 0.15669 Eigenvalues --- 0.15975 0.15990 0.19342 0.21066 0.21894 Eigenvalues --- 0.22522 0.22918 0.23924 0.25123 0.26514 Eigenvalues --- 0.26738 0.28804 0.29251 0.31212 0.34525 Eigenvalues --- 0.34676 0.34686 0.34730 0.35237 0.35606 Eigenvalues --- 0.35621 0.35650 0.35868 0.36247 0.40570 Eigenvalues --- 0.41327 0.43174 0.45683 0.46770 0.47631 Eigenvalues --- 0.47866 0.48224 0.99070 1.019181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.05711884D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11434 -0.10359 -0.01075 Iteration 1 RMS(Cart)= 0.00014157 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 0.00001 -0.00000 0.00003 0.00002 2.62576 R2 2.62627 -0.00000 0.00000 -0.00000 -0.00000 2.62627 R3 2.04598 -0.00001 -0.00000 -0.00001 -0.00001 2.04597 R4 2.70894 0.00002 0.00001 0.00004 0.00005 2.70899 R5 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R6 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R7 2.65002 0.00002 0.00002 0.00005 0.00007 2.65009 R8 2.27507 0.00000 0.00000 0.00000 0.00000 2.27507 R9 2.87545 -0.00001 -0.00000 -0.00002 -0.00003 2.87542 R10 2.89436 -0.00000 -0.00000 -0.00001 -0.00001 2.89435 R11 2.06141 0.00000 0.00000 0.00000 0.00000 2.06141 R12 2.06135 -0.00000 -0.00000 -0.00000 -0.00001 2.06134 R13 2.87549 -0.00001 -0.00001 -0.00003 -0.00004 2.87546 R14 2.06147 -0.00000 -0.00000 -0.00000 -0.00001 2.06146 R15 2.06129 -0.00000 0.00000 0.00000 0.00000 2.06129 R16 2.27510 -0.00001 -0.00000 -0.00001 -0.00002 2.27508 R17 2.62866 -0.00000 -0.00000 -0.00000 -0.00000 2.62866 R18 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R19 2.62879 -0.00001 -0.00000 -0.00002 -0.00002 2.62877 R20 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R21 2.62612 0.00001 0.00000 0.00002 0.00002 2.62614 R22 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R23 2.04597 -0.00000 -0.00000 -0.00001 -0.00001 2.04595 A1 2.08679 0.00000 0.00000 0.00001 0.00001 2.08680 A2 2.08944 0.00000 0.00002 0.00002 0.00004 2.08948 A3 2.10694 -0.00001 -0.00002 -0.00003 -0.00005 2.10688 A4 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A5 2.10591 -0.00001 -0.00001 -0.00003 -0.00003 2.10588 A6 2.08907 0.00001 0.00000 0.00001 0.00001 2.08908 A7 2.15240 0.00000 0.00001 0.00003 0.00004 2.15243 A8 2.15263 0.00001 0.00000 0.00002 0.00002 2.15265 A9 1.97753 -0.00001 -0.00001 -0.00004 -0.00005 1.97747 A10 2.18093 0.00001 0.00002 0.00003 0.00005 2.18098 A11 1.88292 0.00000 0.00000 0.00003 0.00003 1.88295 A12 2.21933 -0.00002 -0.00002 -0.00006 -0.00008 2.21925 A13 1.84060 0.00000 0.00000 -0.00000 -0.00000 1.84060 A14 1.89359 -0.00000 -0.00001 -0.00001 -0.00003 1.89356 A15 1.89214 -0.00000 0.00001 0.00001 0.00002 1.89216 A16 1.98304 -0.00003 -0.00001 0.00002 0.00000 1.98304 A17 1.98269 0.00003 0.00001 -0.00002 -0.00001 1.98268 A18 1.86863 0.00000 0.00001 0.00000 0.00001 1.86864 A19 1.84068 0.00000 -0.00000 0.00001 0.00001 1.84068 A20 1.98249 -0.00003 0.00000 0.00002 0.00002 1.98251 A21 1.98323 0.00003 -0.00001 -0.00001 -0.00002 1.98321 A22 1.89234 0.00000 0.00001 0.00000 0.00001 1.89234 A23 1.89335 -0.00000 -0.00001 -0.00002 -0.00003 1.89333 A24 1.86860 0.00000 0.00001 0.00001 0.00001 1.86862 A25 1.88284 -0.00000 0.00000 0.00001 0.00002 1.88286 A26 2.18130 0.00001 0.00001 0.00001 0.00001 2.18132 A27 2.21904 -0.00001 -0.00001 -0.00002 -0.00003 2.21901 A28 2.09631 0.00000 0.00000 -0.00000 0.00000 2.09631 A29 2.08925 -0.00000 -0.00000 -0.00002 -0.00002 2.08923 A30 2.09763 0.00000 -0.00000 0.00002 0.00002 2.09764 A31 2.09423 0.00000 -0.00001 0.00001 0.00000 2.09423 A32 2.09451 -0.00000 0.00001 0.00000 0.00001 2.09452 A33 2.09445 -0.00000 0.00000 -0.00001 -0.00001 2.09444 A34 2.09654 -0.00000 0.00001 -0.00001 -0.00001 2.09653 A35 2.09756 0.00000 -0.00000 0.00002 0.00001 2.09757 A36 2.08908 0.00000 -0.00000 -0.00000 -0.00001 2.08908 A37 2.08657 0.00000 0.00000 0.00002 0.00002 2.08659 A38 2.09015 -0.00000 0.00001 -0.00002 -0.00001 2.09013 A39 2.10646 0.00000 -0.00001 0.00000 -0.00001 2.10645 D1 3.13759 0.00013 0.00001 -0.00018 -0.00017 3.13742 D2 0.00789 -0.00012 -0.00002 0.00005 0.00004 0.00793 D3 -0.01046 0.00015 0.00004 -0.00017 -0.00013 -0.01059 D4 -3.14016 -0.00010 0.00001 0.00007 0.00008 -3.14008 D5 -0.00707 0.00005 0.00002 -0.00006 -0.00004 -0.00711 D6 3.13706 0.00003 -0.00000 0.00006 0.00006 3.13712 D7 3.14105 0.00003 -0.00001 -0.00007 -0.00008 3.14097 D8 0.00199 0.00002 -0.00003 0.00005 0.00001 0.00201 D9 1.36136 -0.00069 -0.00000 0.00000 -0.00000 1.36136 D10 -1.82106 -0.00041 0.00015 0.00014 0.00029 -1.82076 D11 -1.79202 -0.00044 0.00003 -0.00023 -0.00021 -1.79222 D12 1.30875 -0.00015 0.00018 -0.00009 0.00009 1.30884 D13 -0.00329 0.00012 0.00002 -0.00004 -0.00003 -0.00332 D14 3.13364 0.00010 0.00001 -0.00010 -0.00008 3.13355 D15 -3.13298 -0.00013 -0.00001 0.00019 0.00018 -3.13280 D16 0.00395 -0.00015 -0.00001 0.00014 0.00012 0.00407 D17 -0.02193 0.00016 0.00013 0.00007 0.00019 -0.02173 D18 3.12140 0.00015 0.00012 0.00008 0.00020 3.12160 D19 -3.12638 -0.00010 -0.00001 -0.00006 -0.00008 -3.12646 D20 0.01694 -0.00011 -0.00002 -0.00005 -0.00007 0.01687 D21 -3.12504 -0.00015 -0.00006 -0.00009 -0.00016 -3.12520 D22 0.01638 -0.00016 -0.00006 -0.00009 -0.00015 0.01623 D23 -0.02059 0.00011 0.00008 0.00004 0.00011 -0.02047 D24 3.12083 0.00010 0.00008 0.00004 0.00012 3.12095 D25 -0.00609 0.00006 -0.00005 0.00005 0.00000 -0.00609 D26 2.12430 0.00003 -0.00007 0.00006 -0.00001 2.12429 D27 -2.13530 0.00003 -0.00007 0.00006 -0.00000 -2.13530 D28 3.13729 0.00005 -0.00005 0.00006 0.00000 3.13729 D29 -1.01550 0.00001 -0.00007 0.00007 -0.00001 -1.01551 D30 1.00808 0.00001 -0.00007 0.00007 0.00000 1.00808 D31 -0.00550 -0.00000 0.00009 -0.00003 0.00006 -0.00544 D32 2.06434 -0.00002 0.00010 -0.00001 0.00008 2.06442 D33 -2.07699 -0.00002 0.00010 -0.00000 0.00010 -2.07689 D34 -2.07712 0.00002 0.00011 -0.00002 0.00009 -2.07703 D35 -0.00729 0.00000 0.00012 -0.00000 0.00012 -0.00717 D36 2.13457 0.00000 0.00013 0.00001 0.00013 2.13471 D37 2.06416 0.00002 0.00011 -0.00002 0.00008 2.06424 D38 -2.14919 0.00000 0.00012 -0.00001 0.00011 -2.14909 D39 -0.00734 0.00000 0.00012 0.00000 0.00012 -0.00721 D40 0.01531 -0.00006 -0.00010 -0.00000 -0.00010 0.01521 D41 -3.12610 -0.00005 -0.00010 -0.00001 -0.00011 -3.12621 D42 -2.11380 -0.00003 -0.00011 -0.00002 -0.00013 -2.11394 D43 1.02797 -0.00001 -0.00011 -0.00003 -0.00014 1.02783 D44 2.14585 -0.00003 -0.00012 -0.00002 -0.00014 2.14571 D45 -0.99556 -0.00001 -0.00012 -0.00002 -0.00014 -0.99570 D46 0.00171 0.00002 -0.00002 0.00005 0.00003 0.00174 D47 -3.13882 -0.00001 -0.00002 0.00001 -0.00001 -3.13883 D48 3.14075 0.00004 0.00000 -0.00007 -0.00007 3.14068 D49 0.00022 0.00001 0.00001 -0.00011 -0.00011 0.00011 D50 0.00293 -0.00002 0.00002 -0.00004 -0.00002 0.00291 D51 -3.13903 -0.00004 0.00002 -0.00001 0.00001 -3.13902 D52 -3.13973 0.00001 0.00002 0.00000 0.00002 -3.13971 D53 0.00150 -0.00001 0.00002 0.00003 0.00005 0.00155 D54 -0.00215 -0.00005 -0.00002 0.00004 0.00002 -0.00213 D55 -3.13903 -0.00003 -0.00002 0.00009 0.00007 -3.13895 D56 3.13982 -0.00003 -0.00002 0.00001 -0.00001 3.13980 D57 0.00293 -0.00001 -0.00002 0.00006 0.00005 0.00298 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-9.871511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3895 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4335 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5216 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5316 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5216 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2039 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.564 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7163 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7186 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6419 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6598 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6948 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3232 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3366 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3039 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.958 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8835 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1585 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4586 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4946 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4117 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6199 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.5997 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0648 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4631 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5882 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6307 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4229 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4812 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0631 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.879 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9794 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1416 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1097 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.705 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1851 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9903 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0065 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0031 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1228 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1815 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6957 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5518 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7566 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6911 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.7705 -DE/DX = 0.0001 ! ! D2 D(14,1,2,17) 0.4521 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.5995 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) -179.9179 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.405 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.7404 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9688 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.1142 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 78.0001 -DE/DX = -0.0007 ! ! D10 D(1,2,3,8) -104.3389 -DE/DX = -0.0004 ! ! D11 D(17,2,3,4) -102.6749 -DE/DX = -0.0004 ! ! D12 D(17,2,3,8) 74.9861 -DE/DX = -0.0002 ! ! D13 D(1,2,17,16) -0.1885 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.5442 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.5065 -DE/DX = -0.0001 ! ! D16 D(3,2,17,18) 0.2262 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) -1.2562 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.8433 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) -179.1286 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 0.9709 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.0516 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) 0.9386 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.1795 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.8107 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.3491 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 121.7136 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.3436 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7533 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.184 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.7588 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.3151 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.2777 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.0028 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.0103 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.4175 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.302 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.2674 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.1398 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.4203 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.8774 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -179.1125 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.112 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.8981 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.9483 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.0416 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0979 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.8413 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9517 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0126 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.1678 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8533 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.893 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0858 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.1229 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.8531 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.8982 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01675583 RMS(Int)= 0.00737574 Iteration 2 RMS(Cart)= 0.00016064 RMS(Int)= 0.00737511 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00737511 Iteration 1 RMS(Cart)= 0.00991031 RMS(Int)= 0.00435304 Iteration 2 RMS(Cart)= 0.00585662 RMS(Int)= 0.00485088 Iteration 3 RMS(Cart)= 0.00345888 RMS(Int)= 0.00552601 Iteration 4 RMS(Cart)= 0.00204209 RMS(Int)= 0.00601411 Iteration 5 RMS(Cart)= 0.00120539 RMS(Int)= 0.00632578 Iteration 6 RMS(Cart)= 0.00071142 RMS(Int)= 0.00651666 Iteration 7 RMS(Cart)= 0.00041986 RMS(Int)= 0.00663149 Iteration 8 RMS(Cart)= 0.00024778 RMS(Int)= 0.00669998 Iteration 9 RMS(Cart)= 0.00014622 RMS(Int)= 0.00674064 Iteration 10 RMS(Cart)= 0.00008629 RMS(Int)= 0.00676471 Iteration 11 RMS(Cart)= 0.00005092 RMS(Int)= 0.00677895 Iteration 12 RMS(Cart)= 0.00003005 RMS(Int)= 0.00678736 Iteration 13 RMS(Cart)= 0.00001773 RMS(Int)= 0.00679233 Iteration 14 RMS(Cart)= 0.00001046 RMS(Int)= 0.00679526 Iteration 15 RMS(Cart)= 0.00000617 RMS(Int)= 0.00679699 Iteration 16 RMS(Cart)= 0.00000364 RMS(Int)= 0.00679801 Iteration 17 RMS(Cart)= 0.00000215 RMS(Int)= 0.00679861 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00679897 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00679918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138066 -0.767308 0.215434 2 6 0 0.020127 0.007061 1.358524 3 7 0 1.265777 -0.021516 2.067464 4 6 0 2.371330 0.766360 1.714463 5 8 0 2.415226 1.507863 0.766933 6 6 0 3.475341 0.505437 2.728438 7 6 0 2.887152 -0.500512 3.722115 8 6 0 1.469077 -0.766072 3.238623 9 8 0 0.649535 -1.484394 3.750382 10 1 0 3.422563 -1.450306 3.757949 11 1 0 2.839098 -0.121418 4.743823 12 1 0 4.354166 0.138770 2.196170 13 1 0 3.752646 1.455006 3.188291 14 6 0 -1.355878 -0.761791 -0.454180 15 6 0 -2.413977 0.001382 0.028231 16 6 0 -2.254465 0.758803 1.183995 17 6 0 -1.036967 0.760911 1.854035 18 1 0 -0.905074 1.341751 2.758182 19 1 0 -3.078678 1.347991 1.567006 20 1 0 -3.363680 0.001619 -0.492930 21 1 0 -1.478397 -1.357889 -1.350231 22 1 0 0.690344 -1.361747 -0.148801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389722 0.000000 3 N 2.440696 1.433547 0.000000 4 C 3.300953 2.496273 1.402714 0.000000 5 O 3.464081 2.887713 2.313355 1.203979 0.000000 6 C 4.581679 3.750139 2.365743 1.521535 2.444627 7 C 4.638958 3.750203 2.365621 2.429343 3.604079 8 C 3.423826 2.496390 1.402608 2.342109 3.489302 9 O 3.691935 2.888178 2.313435 3.489332 4.579545 10 H 5.068922 4.411091 3.090454 3.192889 4.325698 11 H 5.457745 4.407193 3.106157 3.191235 4.318550 12 H 4.992438 4.416207 3.095222 2.134842 2.770672 13 H 5.377192 4.401850 3.101755 2.134112 2.766669 14 C 1.389777 2.402169 3.712111 4.574968 4.567677 15 C 2.409502 2.773910 4.207088 5.131055 5.112374 16 C 2.783213 2.401946 3.712347 4.656117 4.747741 17 C 2.414227 1.389702 2.441388 3.411158 3.695587 18 H 3.391460 2.143930 2.654841 3.486437 3.875185 19 H 3.866321 3.382921 4.582608 5.482939 5.554157 20 H 3.390814 3.857209 5.290371 6.192556 6.103424 21 H 2.143964 3.383197 4.582251 5.359588 5.277805 22 H 1.082722 2.143561 2.653144 3.290335 3.471088 6 7 8 9 10 6 C 0.000000 7 C 1.531436 0.000000 8 C 2.429428 1.521586 0.000000 9 O 3.604023 2.444536 1.203965 0.000000 10 H 2.210794 1.090898 2.134006 2.773248 0.000000 11 H 2.204434 1.090829 2.134985 2.763841 1.754515 12 H 1.090910 2.211180 3.198310 4.332958 2.414994 13 H 1.090891 2.204109 3.185970 4.311069 2.978977 14 C 5.922465 5.959279 4.649428 4.714040 6.406994 15 C 6.498404 6.480636 5.096441 5.044506 7.076962 16 C 5.939712 5.870617 4.517909 4.477888 6.613172 17 C 4.603344 4.525442 3.244845 3.388482 5.329332 18 H 4.459635 4.324821 3.210971 3.374664 5.246290 19 H 6.709246 6.607010 5.286364 5.166149 7.409239 20 H 7.576494 7.555901 6.153810 6.026593 8.138252 21 H 6.681845 6.746985 5.485931 5.528142 7.079651 22 H 4.418267 4.533396 3.526457 3.901324 4.768181 11 12 13 14 15 11 H 0.000000 12 H 2.975510 0.000000 13 H 2.395696 1.754596 0.000000 14 C 6.710225 6.359242 6.654231 0.000000 15 C 7.060218 7.108206 7.079988 1.390944 0.000000 16 C 6.276268 6.714383 6.370814 2.409000 1.391015 17 C 4.914596 5.437686 5.020199 2.783555 2.409689 18 H 4.483576 5.424262 4.678907 3.866184 3.394998 19 H 6.875419 7.556800 7.021894 3.391816 2.150119 20 H 8.118692 8.174057 8.142838 2.148387 1.083303 21 H 7.570146 6.988257 7.474916 1.083168 2.150136 22 H 5.485738 4.601525 5.333663 2.154119 3.395036 16 17 18 19 20 16 C 0.000000 17 C 1.389697 0.000000 18 H 2.153775 1.082706 0.000000 19 H 1.083128 2.143742 2.478607 0.000000 20 H 2.148433 3.390924 4.290738 2.477354 0.000000 21 H 3.391898 3.866717 4.949325 4.288702 2.477402 22 H 3.865874 3.391258 4.278412 4.948960 4.290956 21 22 21 H 0.000000 22 H 2.479292 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6201495 0.5800504 0.5008640 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6091681893 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.27D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005851 0.031974 -0.008324 Rot= 0.999980 -0.005577 0.000178 -0.002813 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892597824 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690911 0.001536699 -0.000918604 2 6 -0.001564891 -0.004250904 0.001699708 3 7 0.000470789 0.003148409 0.000952644 4 6 0.000280536 -0.000821612 -0.000973473 5 8 -0.000132790 0.000027775 0.000123532 6 6 0.000000320 0.000160610 0.000052751 7 6 -0.000065425 0.000147028 0.000080393 8 6 -0.000339905 -0.000710987 -0.000238975 9 8 0.000070049 0.000138419 0.000013347 10 1 0.000185306 0.000129826 -0.000209009 11 1 -0.000172507 -0.000285091 0.000077131 12 1 -0.000062745 -0.000232503 0.000186419 13 1 0.000075580 0.000085915 -0.000294388 14 6 0.000023604 -0.000024194 -0.000106050 15 6 -0.000026145 -0.000117887 0.000095919 16 6 0.000023311 0.000160850 -0.000036265 17 6 0.000462239 0.000814041 -0.000586187 18 1 0.000021846 0.000075687 -0.000008687 19 1 0.000006291 -0.000021692 0.000006871 20 1 0.000012013 0.000026301 -0.000008029 21 1 -0.000009576 -0.000002782 0.000049719 22 1 0.000051189 0.000016095 0.000041233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250904 RMS 0.000800888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001213020 RMS 0.000241286 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00482 0.00840 0.01907 0.02035 Eigenvalues --- 0.02139 0.02206 0.02229 0.02247 0.02303 Eigenvalues --- 0.02326 0.02573 0.02654 0.03543 0.03861 Eigenvalues --- 0.04834 0.05188 0.05649 0.08332 0.08659 Eigenvalues --- 0.09074 0.10776 0.14888 0.15435 0.15669 Eigenvalues --- 0.15975 0.15990 0.19332 0.21065 0.21890 Eigenvalues --- 0.22513 0.22912 0.23854 0.25110 0.26508 Eigenvalues --- 0.26696 0.28801 0.29249 0.31204 0.34522 Eigenvalues --- 0.34676 0.34686 0.34730 0.35231 0.35606 Eigenvalues --- 0.35621 0.35650 0.35868 0.36245 0.40558 Eigenvalues --- 0.41321 0.43168 0.45667 0.46765 0.47630 Eigenvalues --- 0.47862 0.48208 0.99070 1.019181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89077018D-04 EMin= 6.41620688D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03229893 RMS(Int)= 0.00035068 Iteration 2 RMS(Cart)= 0.00061613 RMS(Int)= 0.00007073 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00007073 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62619 -0.00024 0.00000 -0.00072 -0.00070 2.62549 R2 2.62630 -0.00000 0.00000 0.00006 0.00006 2.62636 R3 2.04605 0.00002 0.00000 0.00007 0.00007 2.04612 R4 2.70901 0.00012 0.00000 0.00134 0.00134 2.71036 R5 2.62616 -0.00012 0.00000 -0.00062 -0.00060 2.62556 R6 2.65074 -0.00024 0.00000 -0.00157 -0.00153 2.64921 R7 2.65055 -0.00009 0.00000 -0.00077 -0.00073 2.64981 R8 2.27519 -0.00008 0.00000 -0.00010 -0.00010 2.27509 R9 2.87528 -0.00002 0.00000 0.00037 0.00036 2.87565 R10 2.89399 0.00016 0.00000 0.00072 0.00067 2.89466 R11 2.06152 -0.00006 0.00000 -0.00015 -0.00015 2.06137 R12 2.06148 -0.00003 0.00000 -0.00013 -0.00013 2.06136 R13 2.87538 0.00001 0.00000 0.00022 0.00021 2.87559 R14 2.06150 -0.00003 0.00000 -0.00009 -0.00009 2.06141 R15 2.06137 -0.00002 0.00000 -0.00008 -0.00008 2.06129 R16 2.27516 -0.00012 0.00000 -0.00027 -0.00027 2.27489 R17 2.62850 0.00006 0.00000 0.00010 0.00008 2.62858 R18 2.04689 -0.00004 0.00000 -0.00011 -0.00011 2.04678 R19 2.62864 0.00005 0.00000 0.00001 -0.00001 2.62863 R20 2.04715 -0.00001 0.00000 0.00002 0.00002 2.04716 R21 2.62615 -0.00003 0.00000 0.00021 0.00021 2.62635 R22 2.04682 -0.00001 0.00000 -0.00006 -0.00006 2.04675 R23 2.04602 0.00004 0.00000 0.00019 0.00019 2.04621 A1 2.08730 -0.00004 0.00000 -0.00043 -0.00041 2.08689 A2 2.08924 -0.00005 0.00000 0.00001 -0.00001 2.08923 A3 2.10661 0.00009 0.00000 0.00047 0.00045 2.10706 A4 2.08814 -0.00012 0.00000 0.00068 0.00042 2.08857 A5 2.10477 0.00019 0.00000 0.00127 0.00109 2.10586 A6 2.08914 -0.00003 0.00000 -0.00018 -0.00044 2.08871 A7 2.15220 -0.00012 0.00000 0.00101 0.00061 2.15281 A8 2.15251 -0.00025 0.00000 -0.00037 -0.00077 2.15174 A9 1.97583 0.00041 0.00000 0.00272 0.00246 1.97829 A10 2.18061 -0.00001 0.00000 0.00044 0.00041 2.18102 A11 1.88373 -0.00018 0.00000 -0.00106 -0.00101 1.88272 A12 2.21884 0.00019 0.00000 0.00063 0.00060 2.21944 A13 1.84042 -0.00001 0.00000 0.00013 0.00008 1.84050 A14 1.89338 0.00016 0.00000 -0.00004 -0.00003 1.89335 A15 1.89241 -0.00015 0.00000 0.00017 0.00018 1.89259 A16 1.98801 -0.00031 0.00000 -0.00489 -0.00488 1.98313 A17 1.97783 0.00032 0.00000 0.00471 0.00471 1.98254 A18 1.86864 -0.00001 0.00000 -0.00004 -0.00004 1.86860 A19 1.84047 0.00007 0.00000 0.00028 0.00023 1.84070 A20 1.98746 -0.00034 0.00000 -0.00499 -0.00497 1.98249 A21 1.97836 0.00033 0.00000 0.00488 0.00488 1.98324 A22 1.89220 0.00013 0.00000 0.00038 0.00039 1.89258 A23 1.89359 -0.00021 0.00000 -0.00054 -0.00053 1.89306 A24 1.86861 0.00001 0.00000 0.00001 0.00001 1.86862 A25 1.88363 -0.00028 0.00000 -0.00124 -0.00119 1.88244 A26 2.18092 0.00016 0.00000 0.00004 0.00001 2.18093 A27 2.21863 0.00011 0.00000 0.00121 0.00118 2.21981 A28 2.09631 -0.00006 0.00000 -0.00031 -0.00032 2.09598 A29 2.08922 0.00003 0.00000 0.00011 0.00012 2.08934 A30 2.09765 0.00003 0.00000 0.00021 0.00021 2.09786 A31 2.09404 0.00003 0.00000 0.00077 0.00074 2.09478 A32 2.09458 -0.00001 0.00000 -0.00030 -0.00029 2.09429 A33 2.09455 -0.00002 0.00000 -0.00044 -0.00043 2.09412 A34 2.09659 -0.00005 0.00000 -0.00067 -0.00068 2.09590 A35 2.09757 0.00002 0.00000 0.00021 0.00022 2.09779 A36 2.08903 0.00002 0.00000 0.00046 0.00047 2.08950 A37 2.08710 -0.00007 0.00000 -0.00018 -0.00015 2.08695 A38 2.08990 0.00004 0.00000 -0.00076 -0.00078 2.08912 A39 2.10618 0.00003 0.00000 0.00094 0.00093 2.10711 D1 3.11666 0.00053 0.00000 0.01932 0.01934 3.13599 D2 0.02636 -0.00054 0.00000 -0.02086 -0.02086 0.00550 D3 -0.03383 0.00063 0.00000 0.02461 0.02462 -0.00921 D4 -3.12413 -0.00044 0.00000 -0.01556 -0.01557 -3.13970 D5 -0.01442 0.00022 0.00000 0.00927 0.00927 -0.00515 D6 3.13221 0.00017 0.00000 0.00741 0.00741 3.13962 D7 3.13616 0.00012 0.00000 0.00393 0.00393 3.14009 D8 -0.00039 0.00007 0.00000 0.00206 0.00206 0.00167 D9 1.46607 -0.00121 0.00000 0.00000 0.00001 1.46608 D10 -1.75886 -0.00050 0.00000 0.05315 0.05314 -1.70573 D11 -1.72635 -0.00015 0.00000 0.03985 0.03985 -1.68650 D12 1.33190 0.00056 0.00000 0.09300 0.09298 1.42488 D13 -0.02175 0.00051 0.00000 0.01922 0.01922 -0.00253 D14 3.11759 0.00048 0.00000 0.01819 0.01820 3.13579 D15 -3.11202 -0.00056 0.00000 -0.02101 -0.02100 -3.13302 D16 0.02733 -0.00059 0.00000 -0.02203 -0.02203 0.00530 D17 -0.04627 0.00036 0.00000 0.03004 0.03007 -0.01620 D18 3.09948 0.00031 0.00000 0.02694 0.02697 3.12645 D19 -3.11211 -0.00026 0.00000 -0.01814 -0.01817 -3.13029 D20 0.03364 -0.00031 0.00000 -0.02125 -0.02127 0.01237 D21 -3.10307 -0.00032 0.00000 -0.02666 -0.02666 -3.12972 D22 0.04077 -0.00034 0.00000 -0.02916 -0.02916 0.01162 D23 -0.03724 0.00031 0.00000 0.02160 0.02162 -0.01562 D24 3.10660 0.00029 0.00000 0.01910 0.01912 3.12572 D25 -0.01567 0.00018 0.00000 0.01182 0.01181 -0.00386 D26 2.12038 -0.00011 0.00000 0.00608 0.00607 2.12645 D27 -2.13918 -0.00011 0.00000 0.00610 0.00610 -2.13308 D28 3.13020 0.00014 0.00000 0.00863 0.00863 3.13883 D29 -1.01694 -0.00015 0.00000 0.00289 0.00289 -1.01405 D30 1.00669 -0.00015 0.00000 0.00291 0.00292 1.00961 D31 -0.00544 -0.00000 0.00000 0.00052 0.00052 -0.00491 D32 2.06685 0.00002 0.00000 -0.00162 -0.00161 2.06523 D33 -2.07440 0.00002 0.00000 -0.00167 -0.00167 -2.07606 D34 -2.07945 -0.00002 0.00000 0.00322 0.00322 -2.07622 D35 -0.00716 0.00000 0.00000 0.00108 0.00109 -0.00607 D36 2.13478 0.00001 0.00000 0.00103 0.00103 2.13581 D37 2.06175 -0.00002 0.00000 0.00340 0.00339 2.06514 D38 -2.14915 -0.00000 0.00000 0.00126 0.00126 -2.14789 D39 -0.00721 0.00000 0.00000 0.00120 0.00120 -0.00601 D40 0.02479 -0.00018 0.00000 -0.01272 -0.01270 0.01209 D41 -3.11911 -0.00016 0.00000 -0.01015 -0.01013 -3.12924 D42 -2.11001 0.00011 0.00000 -0.00717 -0.00716 -2.11717 D43 1.02928 0.00013 0.00000 -0.00460 -0.00459 1.02469 D44 2.14959 0.00014 0.00000 -0.00709 -0.00709 2.14250 D45 -0.99431 0.00016 0.00000 -0.00452 -0.00452 -0.99883 D46 -0.00192 0.00013 0.00000 0.00379 0.00379 0.00187 D47 -3.13763 -0.00005 0.00000 -0.00204 -0.00204 -3.13966 D48 3.13462 0.00018 0.00000 0.00566 0.00566 3.14027 D49 -0.00109 0.00000 0.00000 -0.00017 -0.00017 -0.00126 D50 0.00656 -0.00016 0.00000 -0.00544 -0.00544 0.00112 D51 -3.13295 -0.00019 0.00000 -0.00725 -0.00724 -3.14020 D52 -3.14091 0.00002 0.00000 0.00039 0.00039 -3.14053 D53 0.00276 -0.00001 0.00000 -0.00142 -0.00142 0.00133 D54 0.00518 -0.00016 0.00000 -0.00599 -0.00599 -0.00080 D55 -3.13414 -0.00013 0.00000 -0.00495 -0.00495 -3.13909 D56 -3.13848 -0.00013 0.00000 -0.00419 -0.00419 3.14052 D57 0.00539 -0.00010 0.00000 -0.00315 -0.00315 0.00224 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.093491 0.001800 NO RMS Displacement 0.032425 0.001200 NO Predicted change in Energy=-9.662637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143353 -0.785441 0.245811 2 6 0 0.006448 0.000225 1.381850 3 7 0 1.252489 -0.008956 2.092057 4 6 0 2.349720 0.786597 1.733570 5 8 0 2.377164 1.542395 0.796847 6 6 0 3.468110 0.515744 2.729308 7 6 0 2.901879 -0.517757 3.707899 8 6 0 1.481286 -0.788904 3.234667 9 8 0 0.677933 -1.533867 3.733502 10 1 0 3.449987 -1.460898 3.712261 11 1 0 2.861140 -0.166454 4.739762 12 1 0 4.342586 0.164403 2.179979 13 1 0 3.744884 1.458947 3.202234 14 6 0 -1.353846 -0.780139 -0.437015 15 6 0 -2.408819 0.002918 0.019811 16 6 0 -2.252874 0.784002 1.160206 17 6 0 -1.043034 0.784576 1.844202 18 1 0 -0.910975 1.386841 2.734321 19 1 0 -3.072896 1.393791 1.519119 20 1 0 -3.352256 0.004483 -0.512625 21 1 0 -1.472524 -1.390356 -1.323966 22 1 0 0.684153 -1.392148 -0.099883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389351 0.000000 3 N 2.441296 1.434258 0.000000 4 C 3.301537 2.496600 1.401903 0.000000 5 O 3.474977 2.888046 2.312823 1.203925 0.000000 6 C 4.572035 3.750268 2.364397 1.521726 2.445114 7 C 4.618565 3.749977 2.364383 2.429854 3.604688 8 C 3.401870 2.496157 1.402221 2.343005 3.490060 9 O 3.660416 2.886971 2.312967 3.489865 4.579817 10 H 5.038315 4.407228 3.092280 3.190147 4.320921 11 H 5.441113 4.410512 3.102081 3.194846 4.324462 12 H 4.976631 4.412035 3.096204 2.134928 2.770343 13 H 5.375510 4.406537 3.098268 2.134364 2.768305 14 C 1.389810 2.401590 3.712669 4.569738 4.564757 15 C 2.409340 2.772845 4.207080 5.118087 5.087180 16 C 2.783765 2.401660 3.712776 4.638171 4.705788 17 C 2.414380 1.389384 2.441424 3.394558 3.656363 18 H 3.391273 2.143256 2.653551 3.463225 3.819667 19 H 3.866857 3.382784 4.583111 5.460718 5.499719 20 H 3.390613 3.856157 5.290390 6.178157 6.075042 21 H 2.144019 3.382678 4.582922 5.356977 5.283840 22 H 1.082758 2.143249 2.653455 3.298878 3.504562 6 7 8 9 10 6 C 0.000000 7 C 1.531790 0.000000 8 C 2.430013 1.521695 0.000000 9 O 3.604775 2.445214 1.203820 0.000000 10 H 2.207632 1.090851 2.134352 2.773096 0.000000 11 H 2.208106 1.090786 2.134655 2.765641 1.754447 12 H 1.090830 2.208057 3.195027 4.327498 2.405457 13 H 1.090824 2.207649 3.190261 4.318029 2.978689 14 C 5.912374 5.946456 4.638889 4.699941 6.384100 15 C 6.491738 6.486648 5.108345 5.067667 7.078315 16 C 5.938325 5.895489 4.552073 4.536960 6.638915 17 C 4.605009 4.553216 3.283508 3.450560 5.359015 18 H 4.464888 4.371864 3.272174 3.471819 5.299431 19 H 6.709715 6.643997 5.333650 5.248180 7.450310 20 H 7.568944 7.563052 6.167234 6.052978 8.140486 21 H 6.668741 6.724321 5.465150 5.497549 7.042704 22 H 4.403952 4.492446 3.481170 3.836009 4.710309 11 12 13 14 15 11 H 0.000000 12 H 2.976010 0.000000 13 H 2.405602 1.754451 0.000000 14 C 6.703859 6.339570 6.652420 0.000000 15 C 7.076658 7.090406 7.079258 1.390984 0.000000 16 C 6.314248 6.702532 6.371698 2.409545 1.391011 17 C 4.952908 5.431598 5.022269 2.783682 2.409307 18 H 4.545697 5.422319 4.679868 3.866434 3.395194 19 H 6.929623 7.545694 7.022766 3.392280 2.150221 20 H 8.137756 8.153912 8.141563 2.148253 1.083312 21 H 7.552971 6.964941 7.471704 1.083112 2.150255 22 H 5.446444 4.583094 5.329240 2.154449 3.395145 16 17 18 19 20 16 C 0.000000 17 C 1.389807 0.000000 18 H 2.154518 1.082809 0.000000 19 H 1.083095 2.144099 2.480054 0.000000 20 H 2.148175 3.390529 4.291087 2.477136 0.000000 21 H 3.392328 3.866792 4.949531 4.289031 2.477345 22 H 3.866469 3.391278 4.277841 4.949549 4.291099 21 22 21 H 0.000000 22 H 2.479846 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6198079 0.5788370 0.5018965 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5603973916 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.005915 0.018874 0.008471 Rot= 0.999989 -0.003934 -0.000148 -0.002609 Ang= -0.54 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892699902 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215957 0.000400941 -0.000274703 2 6 -0.000124907 -0.000885341 0.000353556 3 7 -0.000359962 0.000772102 0.000304670 4 6 0.000228118 -0.000300117 -0.000350157 5 8 -0.000028620 0.000013270 -0.000022054 6 6 -0.000004469 -0.000041188 0.000014302 7 6 0.000010637 0.000010632 0.000034014 8 6 0.000021121 0.000064061 -0.000120848 9 8 -0.000034489 -0.000085617 0.000045574 10 1 0.000007524 -0.000013880 -0.000001101 11 1 0.000015420 0.000001510 0.000003769 12 1 0.000003697 -0.000006950 0.000006994 13 1 -0.000009372 0.000004973 -0.000007888 14 6 0.000021749 -0.000077854 0.000088795 15 6 -0.000088277 0.000077122 -0.000117087 16 6 0.000128460 -0.000022971 0.000037890 17 6 0.000030928 0.000062559 0.000038822 18 1 -0.000034909 0.000013539 -0.000024578 19 1 -0.000000237 -0.000004599 -0.000003283 20 1 -0.000002180 -0.000018167 0.000003518 21 1 -0.000008799 0.000040576 -0.000013616 22 1 0.000012613 -0.000004600 0.000003411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885341 RMS 0.000190576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461544 RMS 0.000073098 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 15 out of 61 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= -1.02D-04 DEPred=-9.66D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.1548D+00 4.4896D-01 Trust test= 1.06D+00 RLast= 1.50D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00459 0.00831 0.01864 0.02035 Eigenvalues --- 0.02122 0.02209 0.02230 0.02249 0.02291 Eigenvalues --- 0.02337 0.02561 0.02655 0.03542 0.03864 Eigenvalues --- 0.04832 0.05191 0.05649 0.08331 0.08662 Eigenvalues --- 0.09073 0.10787 0.14894 0.15437 0.15666 Eigenvalues --- 0.15975 0.15990 0.19378 0.21078 0.21896 Eigenvalues --- 0.22529 0.22920 0.23942 0.25132 0.26509 Eigenvalues --- 0.26732 0.28812 0.29251 0.31239 0.34535 Eigenvalues --- 0.34677 0.34686 0.34734 0.35247 0.35606 Eigenvalues --- 0.35621 0.35650 0.35869 0.36247 0.40572 Eigenvalues --- 0.41327 0.43174 0.45668 0.46771 0.47631 Eigenvalues --- 0.47864 0.48210 0.99070 1.019381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.90552898D-07 EMin= 6.40814393D-04 Quartic linear search produced a step of 0.09653. Iteration 1 RMS(Cart)= 0.00390399 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 -0.00004 -0.00007 0.00002 -0.00004 2.62545 R2 2.62636 0.00000 0.00001 0.00000 0.00001 2.62637 R3 2.04612 0.00001 0.00001 0.00001 0.00002 2.04613 R4 2.71036 -0.00018 0.00013 -0.00059 -0.00046 2.70989 R5 2.62556 -0.00001 -0.00006 0.00002 -0.00004 2.62552 R6 2.64921 0.00006 -0.00015 0.00037 0.00023 2.64944 R7 2.64981 -0.00002 -0.00007 -0.00009 -0.00016 2.64965 R8 2.27509 0.00002 -0.00001 0.00001 -0.00000 2.27509 R9 2.87565 0.00002 0.00003 -0.00001 0.00002 2.87566 R10 2.89466 0.00000 0.00006 -0.00004 0.00002 2.89469 R11 2.06137 0.00000 -0.00001 0.00003 0.00002 2.06139 R12 2.06136 -0.00000 -0.00001 0.00000 -0.00001 2.06135 R13 2.87559 0.00003 0.00002 0.00008 0.00010 2.87568 R14 2.06141 0.00002 -0.00001 0.00001 0.00000 2.06142 R15 2.06129 0.00000 -0.00001 0.00004 0.00003 2.06132 R16 2.27489 0.00009 -0.00003 0.00013 0.00010 2.27499 R17 2.62858 0.00002 0.00001 0.00002 0.00003 2.62861 R18 2.04678 -0.00001 -0.00001 -0.00002 -0.00003 2.04676 R19 2.62863 0.00004 -0.00000 0.00007 0.00006 2.62869 R20 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R21 2.62635 -0.00005 0.00002 -0.00010 -0.00008 2.62628 R22 2.04675 -0.00000 -0.00001 -0.00001 -0.00001 2.04674 R23 2.04621 -0.00002 0.00002 -0.00005 -0.00003 2.04618 A1 2.08689 -0.00002 -0.00004 0.00000 -0.00003 2.08685 A2 2.08923 -0.00000 -0.00000 -0.00000 -0.00000 2.08923 A3 2.10706 0.00002 0.00004 -0.00000 0.00004 2.10710 A4 2.08857 -0.00007 0.00004 -0.00007 -0.00006 2.08851 A5 2.10586 0.00005 0.00011 -0.00001 0.00007 2.10593 A6 2.08871 0.00002 -0.00004 0.00008 0.00002 2.08872 A7 2.15281 -0.00007 0.00006 -0.00021 -0.00019 2.15262 A8 2.15174 0.00005 -0.00007 0.00034 0.00022 2.15195 A9 1.97829 0.00002 0.00024 -0.00009 0.00011 1.97840 A10 2.18102 -0.00002 0.00004 -0.00007 -0.00004 2.18099 A11 1.88272 -0.00003 -0.00010 -0.00007 -0.00016 1.88256 A12 2.21944 0.00005 0.00006 0.00014 0.00020 2.21964 A13 1.84050 0.00002 0.00001 0.00012 0.00012 1.84062 A14 1.89335 -0.00000 -0.00000 0.00002 0.00001 1.89336 A15 1.89259 -0.00002 0.00002 -0.00004 -0.00002 1.89257 A16 1.98313 -0.00003 -0.00047 0.00015 -0.00032 1.98280 A17 1.98254 0.00002 0.00046 -0.00023 0.00023 1.98277 A18 1.86860 0.00001 -0.00000 -0.00002 -0.00002 1.86858 A19 1.84070 -0.00001 0.00002 -0.00007 -0.00006 1.84064 A20 1.98249 -0.00003 -0.00048 0.00042 -0.00006 1.98243 A21 1.98324 0.00003 0.00047 -0.00053 -0.00006 1.98319 A22 1.89258 0.00000 0.00004 0.00005 0.00009 1.89267 A23 1.89306 0.00001 -0.00005 0.00015 0.00010 1.89315 A24 1.86862 -0.00000 0.00000 0.00001 0.00001 1.86862 A25 1.88244 0.00000 -0.00011 0.00014 0.00003 1.88248 A26 2.18093 0.00003 0.00000 0.00008 0.00008 2.18102 A27 2.21981 -0.00003 0.00011 -0.00022 -0.00011 2.21969 A28 2.09598 0.00002 -0.00003 0.00015 0.00011 2.09609 A29 2.08934 0.00001 0.00001 0.00004 0.00005 2.08939 A30 2.09786 -0.00003 0.00002 -0.00018 -0.00016 2.09770 A31 2.09478 -0.00006 0.00007 -0.00032 -0.00025 2.09452 A32 2.09429 0.00002 -0.00003 0.00010 0.00007 2.09436 A33 2.09412 0.00004 -0.00004 0.00022 0.00018 2.09430 A34 2.09590 0.00006 -0.00007 0.00031 0.00025 2.09615 A35 2.09779 -0.00003 0.00002 -0.00016 -0.00013 2.09765 A36 2.08950 -0.00002 0.00005 -0.00016 -0.00011 2.08938 A37 2.08695 -0.00005 -0.00001 -0.00013 -0.00014 2.08681 A38 2.08912 0.00006 -0.00008 0.00034 0.00026 2.08938 A39 2.10711 -0.00002 0.00009 -0.00020 -0.00012 2.10699 D1 3.13599 0.00014 0.00187 0.00117 0.00304 3.13903 D2 0.00550 -0.00009 -0.00201 0.00085 -0.00116 0.00434 D3 -0.00921 0.00014 0.00238 0.00054 0.00292 -0.00628 D4 -3.13970 -0.00008 -0.00150 0.00023 -0.00128 -3.14098 D5 -0.00515 0.00005 0.00089 0.00042 0.00131 -0.00384 D6 3.13962 0.00001 0.00071 -0.00109 -0.00037 3.13925 D7 3.14009 0.00005 0.00038 0.00105 0.00143 3.14152 D8 0.00167 0.00000 0.00020 -0.00045 -0.00025 0.00142 D9 1.46608 -0.00046 0.00000 0.00000 -0.00000 1.46608 D10 -1.70573 -0.00025 0.00513 0.00162 0.00674 -1.69898 D11 -1.68650 -0.00024 0.00385 0.00031 0.00416 -1.68234 D12 1.42488 -0.00003 0.00898 0.00193 0.01090 1.43578 D13 -0.00253 0.00008 0.00186 -0.00113 0.00072 -0.00180 D14 3.13579 0.00009 0.00176 -0.00027 0.00149 3.13728 D15 -3.13302 -0.00015 -0.00203 -0.00145 -0.00347 -3.13650 D16 0.00530 -0.00014 -0.00213 -0.00058 -0.00271 0.00259 D17 -0.01620 0.00012 0.00290 0.00080 0.00371 -0.01250 D18 3.12645 0.00011 0.00260 0.00089 0.00350 3.12995 D19 -3.13029 -0.00007 -0.00175 -0.00068 -0.00244 -3.13272 D20 0.01237 -0.00008 -0.00205 -0.00059 -0.00264 0.00972 D21 -3.12972 -0.00011 -0.00257 0.00012 -0.00246 -3.13218 D22 0.01162 -0.00011 -0.00281 0.00040 -0.00242 0.00920 D23 -0.01562 0.00008 0.00209 0.00159 0.00368 -0.01194 D24 3.12572 0.00008 0.00185 0.00186 0.00371 3.12943 D25 -0.00386 0.00004 0.00114 -0.00065 0.00049 -0.00337 D26 2.12645 0.00001 0.00059 -0.00039 0.00019 2.12664 D27 -2.13308 0.00001 0.00059 -0.00043 0.00016 -2.13291 D28 3.13883 0.00003 0.00083 -0.00055 0.00028 3.13911 D29 -1.01405 0.00000 0.00028 -0.00030 -0.00002 -1.01407 D30 1.00961 0.00000 0.00028 -0.00033 -0.00005 1.00956 D31 -0.00491 0.00001 0.00005 0.00151 0.00156 -0.00335 D32 2.06523 -0.00001 -0.00016 0.00175 0.00159 2.06683 D33 -2.07606 -0.00001 -0.00016 0.00167 0.00151 -2.07455 D34 -2.07622 0.00001 0.00031 0.00133 0.00164 -2.07458 D35 -0.00607 -0.00001 0.00010 0.00157 0.00168 -0.00440 D36 2.13581 -0.00001 0.00010 0.00149 0.00159 2.13740 D37 2.06514 0.00001 0.00033 0.00141 0.00174 2.06689 D38 -2.14789 -0.00000 0.00012 0.00165 0.00178 -2.14612 D39 -0.00601 -0.00001 0.00012 0.00158 0.00169 -0.00431 D40 0.01209 -0.00005 -0.00123 -0.00188 -0.00311 0.00899 D41 -3.12924 -0.00005 -0.00098 -0.00217 -0.00315 -3.13239 D42 -2.11717 -0.00002 -0.00069 -0.00236 -0.00305 -2.12021 D43 1.02469 -0.00001 -0.00044 -0.00264 -0.00309 1.02160 D44 2.14250 -0.00002 -0.00068 -0.00247 -0.00316 2.13935 D45 -0.99883 -0.00002 -0.00044 -0.00276 -0.00319 -1.00202 D46 0.00187 -0.00001 0.00037 -0.00140 -0.00103 0.00084 D47 -3.13966 -0.00001 -0.00020 -0.00023 -0.00043 -3.14009 D48 3.14027 0.00004 0.00055 0.00011 0.00066 3.14093 D49 -0.00126 0.00003 -0.00002 0.00128 0.00126 0.00001 D50 0.00112 -0.00000 -0.00052 0.00112 0.00059 0.00172 D51 -3.14020 -0.00002 -0.00070 0.00066 -0.00004 -3.14024 D52 -3.14053 0.00000 0.00004 -0.00005 -0.00001 -3.14054 D53 0.00133 -0.00001 -0.00014 -0.00051 -0.00065 0.00068 D54 -0.00080 -0.00003 -0.00058 0.00014 -0.00044 -0.00124 D55 -3.13909 -0.00004 -0.00048 -0.00073 -0.00121 -3.14030 D56 3.14052 -0.00001 -0.00040 0.00060 0.00020 3.14072 D57 0.00224 -0.00002 -0.00030 -0.00028 -0.00058 0.00166 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.014148 0.001800 NO RMS Displacement 0.003905 0.001200 NO Predicted change in Energy=-1.258305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144178 -0.787990 0.250068 2 6 0 0.004640 -0.000906 1.385226 3 7 0 1.250490 -0.007845 2.095296 4 6 0 2.346728 0.788787 1.735690 5 8 0 2.371748 1.546222 0.800223 6 6 0 3.467225 0.516639 2.728717 7 6 0 2.903700 -0.519189 3.706429 8 6 0 1.483069 -0.792042 3.234123 9 8 0 0.682490 -1.541354 3.731028 10 1 0 3.453475 -1.461369 3.708921 11 1 0 2.863443 -0.169350 4.738825 12 1 0 4.340769 0.166653 2.177027 13 1 0 3.744539 1.459128 3.202739 14 6 0 -1.353492 -0.782098 -0.434846 15 6 0 -2.407828 0.004120 0.018054 16 6 0 -2.252536 0.786827 1.157466 17 6 0 -1.044131 0.786509 1.843911 18 1 0 -0.912608 1.390985 2.732589 19 1 0 -3.071969 1.399139 1.513395 20 1 0 -3.350203 0.006419 -0.516259 21 1 0 -1.471373 -1.393125 -1.321328 22 1 0 0.683202 -1.396160 -0.093378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389329 0.000000 3 N 2.441023 1.434012 0.000000 4 C 3.301199 2.496361 1.402026 0.000000 5 O 3.475788 2.887739 2.312911 1.203924 0.000000 6 C 4.570338 3.749975 2.364364 1.521736 2.445241 7 C 4.616086 3.749820 2.364386 2.429986 3.604848 8 C 3.398903 2.496011 1.402136 2.343124 3.490143 9 O 3.656231 2.887083 2.312984 3.490075 4.579993 10 H 5.035893 4.407605 3.093487 3.190883 4.321604 11 H 5.438514 4.409960 3.100958 3.194345 4.324065 12 H 4.973859 4.411014 3.096281 2.134954 2.770531 13 H 5.374935 4.407028 3.098179 2.134353 2.768433 14 C 1.389813 2.401550 3.712386 4.568427 4.563319 15 C 2.409435 2.772938 4.206943 5.115836 5.082736 16 C 2.783629 2.401508 3.712442 4.635470 4.699820 17 C 2.414394 1.389364 2.441204 3.392586 3.651668 18 H 3.391361 2.143382 2.653650 3.461173 3.813808 19 H 3.866716 3.382613 4.582780 5.457493 5.492204 20 H 3.390713 3.856250 5.290255 6.175629 6.069995 21 H 2.144042 3.382650 4.582669 5.355743 5.283021 22 H 1.082767 2.143234 2.653211 3.299515 3.508178 6 7 8 9 10 6 C 0.000000 7 C 1.531803 0.000000 8 C 2.430011 1.521746 0.000000 9 O 3.604818 2.445240 1.203873 0.000000 10 H 2.207601 1.090854 2.134463 2.772228 0.000000 11 H 2.208091 1.090802 2.134784 2.766696 1.754467 12 H 1.090840 2.207854 3.194213 4.326109 2.405088 13 H 1.090818 2.207816 3.191080 4.319505 2.978295 14 C 5.910512 5.944994 4.637619 4.698532 6.382722 15 C 6.490502 6.487702 5.110387 5.071955 7.079903 16 C 5.937802 5.898276 4.556323 4.545110 6.642505 17 C 4.605219 4.556225 3.288047 3.458523 5.362805 18 H 4.466254 4.377366 3.279697 3.484226 5.305830 19 H 6.709461 6.648158 5.339528 5.259312 7.455486 20 H 7.567530 7.564301 6.169556 6.057859 8.142271 21 H 6.666319 6.721857 5.462798 5.494306 7.040042 22 H 4.401568 4.487563 3.475200 3.827162 4.704906 11 12 13 14 15 11 H 0.000000 12 H 2.976273 0.000000 13 H 2.405791 1.754442 0.000000 14 C 6.702601 6.336136 6.651693 0.000000 15 C 7.078281 7.087393 7.078903 1.391000 0.000000 16 C 6.317725 6.700433 6.371816 2.409411 1.391044 17 C 4.956140 5.430685 5.022965 2.783696 2.409472 18 H 4.551723 5.422694 4.681313 3.866433 3.395258 19 H 6.934888 7.543747 7.022981 3.392138 2.150164 20 H 8.139790 8.150491 8.141048 2.148311 1.083313 21 H 7.550742 6.960775 7.470492 1.083098 2.150159 22 H 5.441387 4.579838 5.328117 2.154483 3.395242 16 17 18 19 20 16 C 0.000000 17 C 1.389767 0.000000 18 H 2.154397 1.082791 0.000000 19 H 1.083089 2.143988 2.479787 0.000000 20 H 2.148316 3.390710 4.291142 2.477212 0.000000 21 H 3.392171 3.866792 4.949518 4.288857 2.477268 22 H 3.866342 3.391285 4.277952 4.949417 4.291201 21 22 21 H 0.000000 22 H 2.479932 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197467 0.5787571 0.5020258 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5641318651 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000934 0.002294 0.001112 Rot= 1.000000 -0.000551 -0.000049 -0.000353 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892701236 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143290 0.000325391 -0.000233221 2 6 -0.000119629 -0.000601415 0.000177923 3 7 -0.000185184 0.000580523 0.000311803 4 6 0.000152559 -0.000284324 -0.000277318 5 8 -0.000012436 -0.000016376 0.000005184 6 6 0.000015447 -0.000017732 0.000014377 7 6 0.000006322 0.000003390 -0.000004548 8 6 0.000021679 0.000038062 -0.000029199 9 8 -0.000013430 -0.000025230 0.000009524 10 1 -0.000006517 -0.000008267 0.000005669 11 1 0.000005443 0.000004698 -0.000003059 12 1 -0.000002022 0.000006902 -0.000006316 13 1 -0.000004727 0.000001156 0.000004119 14 6 0.000026574 -0.000010687 0.000004124 15 6 -0.000037829 -0.000006495 -0.000002717 16 6 0.000033229 0.000010664 0.000007027 17 6 -0.000002698 0.000005691 0.000018108 18 1 -0.000012836 -0.000000832 -0.000005747 19 1 -0.000009613 0.000000180 0.000001168 20 1 0.000007521 0.000000492 0.000002265 21 1 -0.000006779 0.000005200 -0.000005989 22 1 0.000001636 -0.000010992 0.000006822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601415 RMS 0.000137504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384589 RMS 0.000055789 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 15 out of 61 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= -1.33D-06 DEPred=-1.26D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.1548D+00 5.9773D-02 Trust test= 1.06D+00 RLast= 1.99D-02 DXMaxT set to 6.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00064 0.00427 0.00837 0.01864 0.02033 Eigenvalues --- 0.02147 0.02209 0.02231 0.02258 0.02308 Eigenvalues --- 0.02374 0.02551 0.02656 0.03542 0.03867 Eigenvalues --- 0.04831 0.05192 0.05652 0.08332 0.08662 Eigenvalues --- 0.09071 0.10816 0.14899 0.15422 0.15632 Eigenvalues --- 0.15976 0.15990 0.19197 0.21108 0.21830 Eigenvalues --- 0.22371 0.22926 0.23986 0.25132 0.26504 Eigenvalues --- 0.26658 0.28826 0.29265 0.31163 0.34539 Eigenvalues --- 0.34677 0.34684 0.34724 0.35283 0.35605 Eigenvalues --- 0.35615 0.35662 0.35872 0.36257 0.40584 Eigenvalues --- 0.41327 0.43181 0.45522 0.46767 0.47626 Eigenvalues --- 0.47921 0.48081 0.99050 1.018651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.31879526D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06184 -0.06184 Iteration 1 RMS(Cart)= 0.00029031 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00001 -0.00000 -0.00001 -0.00001 2.62544 R2 2.62637 -0.00000 0.00000 -0.00001 -0.00001 2.62636 R3 2.04613 0.00001 0.00000 0.00000 0.00000 2.04614 R4 2.70989 -0.00001 -0.00003 0.00001 -0.00002 2.70987 R5 2.62552 0.00001 -0.00000 0.00002 0.00001 2.62553 R6 2.64944 0.00001 0.00001 0.00007 0.00008 2.64952 R7 2.64965 -0.00002 -0.00001 -0.00006 -0.00007 2.64959 R8 2.27509 -0.00001 -0.00000 -0.00002 -0.00002 2.27506 R9 2.87566 0.00001 0.00000 0.00002 0.00002 2.87569 R10 2.89469 -0.00000 0.00000 -0.00001 -0.00001 2.89468 R11 2.06139 -0.00000 0.00000 -0.00001 -0.00001 2.06138 R12 2.06135 0.00000 -0.00000 0.00001 0.00001 2.06136 R13 2.87568 0.00001 0.00001 0.00001 0.00002 2.87570 R14 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R15 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R16 2.27499 0.00003 0.00001 0.00002 0.00003 2.27502 R17 2.62861 0.00002 0.00000 0.00003 0.00003 2.62864 R18 2.04676 0.00000 -0.00000 0.00001 0.00001 2.04677 R19 2.62869 0.00001 0.00000 0.00002 0.00002 2.62871 R20 2.04716 -0.00001 0.00000 -0.00002 -0.00002 2.04714 R21 2.62628 -0.00001 -0.00000 -0.00001 -0.00002 2.62626 R22 2.04674 0.00001 -0.00000 0.00002 0.00002 2.04676 R23 2.04618 -0.00001 -0.00000 -0.00002 -0.00002 2.04616 A1 2.08685 -0.00000 -0.00000 0.00000 -0.00000 2.08685 A2 2.08923 -0.00000 -0.00000 -0.00001 -0.00001 2.08922 A3 2.10710 0.00000 0.00000 0.00001 0.00001 2.10711 A4 2.08851 -0.00003 -0.00000 -0.00006 -0.00007 2.08844 A5 2.10593 0.00001 0.00000 0.00002 0.00003 2.10596 A6 2.08872 0.00002 0.00000 0.00004 0.00004 2.08876 A7 2.15262 -0.00004 -0.00001 -0.00011 -0.00012 2.15249 A8 2.15195 0.00004 0.00001 0.00013 0.00015 2.15210 A9 1.97840 0.00000 0.00001 -0.00002 -0.00001 1.97839 A10 2.18099 -0.00002 -0.00000 -0.00004 -0.00005 2.18094 A11 1.88256 -0.00000 -0.00001 0.00000 -0.00001 1.88256 A12 2.21964 0.00002 0.00001 0.00004 0.00005 2.21969 A13 1.84062 -0.00000 0.00001 -0.00002 -0.00001 1.84062 A14 1.89336 -0.00000 0.00000 -0.00001 -0.00001 1.89335 A15 1.89257 0.00000 -0.00000 -0.00004 -0.00004 1.89253 A16 1.98280 -0.00001 -0.00002 0.00012 0.00010 1.98290 A17 1.98277 0.00002 0.00001 -0.00008 -0.00006 1.98271 A18 1.86858 -0.00000 -0.00000 0.00002 0.00002 1.86860 A19 1.84064 0.00000 -0.00000 0.00001 0.00000 1.84065 A20 1.98243 -0.00001 -0.00000 0.00010 0.00010 1.98252 A21 1.98319 0.00001 -0.00000 -0.00009 -0.00009 1.98309 A22 1.89267 -0.00001 0.00001 -0.00005 -0.00005 1.89262 A23 1.89315 0.00000 0.00001 0.00003 0.00004 1.89319 A24 1.86862 -0.00000 0.00000 0.00001 0.00001 1.86863 A25 1.88248 0.00000 0.00000 0.00003 0.00003 1.88250 A26 2.18102 0.00000 0.00001 0.00000 0.00001 2.18102 A27 2.21969 -0.00001 -0.00001 -0.00003 -0.00004 2.21966 A28 2.09609 -0.00000 0.00001 -0.00000 0.00000 2.09610 A29 2.08939 0.00001 0.00000 0.00004 0.00005 2.08944 A30 2.09770 -0.00001 -0.00001 -0.00004 -0.00005 2.09765 A31 2.09452 -0.00001 -0.00002 -0.00002 -0.00003 2.09449 A32 2.09436 0.00000 0.00000 0.00000 0.00001 2.09437 A33 2.09430 0.00000 0.00001 0.00001 0.00002 2.09433 A34 2.09615 0.00001 0.00002 0.00003 0.00004 2.09619 A35 2.09765 -0.00001 -0.00001 -0.00004 -0.00005 2.09760 A36 2.08938 0.00000 -0.00001 0.00001 0.00001 2.08939 A37 2.08681 -0.00001 -0.00001 -0.00003 -0.00004 2.08676 A38 2.08938 0.00002 0.00002 0.00009 0.00011 2.08949 A39 2.10699 -0.00001 -0.00001 -0.00006 -0.00007 2.10692 D1 3.13903 0.00007 0.00019 -0.00019 -0.00000 3.13903 D2 0.00434 -0.00007 -0.00007 -0.00001 -0.00008 0.00426 D3 -0.00628 0.00009 0.00018 0.00007 0.00025 -0.00603 D4 -3.14098 -0.00005 -0.00008 0.00025 0.00017 -3.14080 D5 -0.00384 0.00003 0.00008 -0.00006 0.00002 -0.00382 D6 3.13925 0.00002 -0.00002 0.00002 -0.00001 3.13924 D7 3.14152 0.00001 0.00009 -0.00033 -0.00024 3.14128 D8 0.00142 0.00000 -0.00002 -0.00025 -0.00026 0.00115 D9 1.46608 -0.00038 -0.00000 0.00000 -0.00000 1.46608 D10 -1.69898 -0.00022 0.00042 0.00017 0.00059 -1.69840 D11 -1.68234 -0.00024 0.00026 -0.00018 0.00008 -1.68226 D12 1.43578 -0.00008 0.00067 -0.00001 0.00067 1.43645 D13 -0.00180 0.00007 0.00004 -0.00003 0.00002 -0.00178 D14 3.13728 0.00006 0.00009 -0.00011 -0.00002 3.13726 D15 -3.13650 -0.00007 -0.00021 0.00015 -0.00006 -3.13656 D16 0.00259 -0.00008 -0.00017 0.00007 -0.00010 0.00249 D17 -0.01250 0.00009 0.00023 -0.00003 0.00020 -0.01230 D18 3.12995 0.00009 0.00022 0.00002 0.00024 3.13019 D19 -3.13272 -0.00005 -0.00015 -0.00019 -0.00034 -3.13306 D20 0.00972 -0.00006 -0.00016 -0.00014 -0.00030 0.00942 D21 -3.13218 -0.00008 -0.00015 -0.00006 -0.00022 -3.13240 D22 0.00920 -0.00009 -0.00015 0.00003 -0.00012 0.00908 D23 -0.01194 0.00006 0.00023 0.00009 0.00032 -0.01163 D24 3.12943 0.00005 0.00023 0.00019 0.00042 3.12985 D25 -0.00337 0.00003 0.00003 0.00013 0.00016 -0.00321 D26 2.12664 0.00002 0.00001 0.00025 0.00026 2.12691 D27 -2.13291 0.00002 0.00001 0.00025 0.00026 -2.13266 D28 3.13911 0.00003 0.00002 0.00018 0.00020 3.13930 D29 -1.01407 0.00001 -0.00000 0.00030 0.00030 -1.01377 D30 1.00956 0.00001 -0.00000 0.00030 0.00030 1.00986 D31 -0.00335 0.00000 0.00010 -0.00007 0.00002 -0.00333 D32 2.06683 -0.00001 0.00010 -0.00008 0.00002 2.06685 D33 -2.07455 -0.00001 0.00009 -0.00006 0.00003 -2.07452 D34 -2.07458 0.00001 0.00010 -0.00011 -0.00001 -2.07459 D35 -0.00440 0.00000 0.00010 -0.00012 -0.00001 -0.00441 D36 2.13740 0.00000 0.00010 -0.00010 -0.00000 2.13740 D37 2.06689 0.00001 0.00011 -0.00017 -0.00006 2.06682 D38 -2.14612 -0.00000 0.00011 -0.00018 -0.00007 -2.14618 D39 -0.00431 -0.00000 0.00010 -0.00016 -0.00006 -0.00437 D40 0.00899 -0.00003 -0.00019 -0.00000 -0.00020 0.00879 D41 -3.13239 -0.00003 -0.00019 -0.00010 -0.00030 -3.13268 D42 -2.12021 -0.00002 -0.00019 -0.00010 -0.00029 -2.12050 D43 1.02160 -0.00001 -0.00019 -0.00020 -0.00039 1.02121 D44 2.13935 -0.00002 -0.00020 -0.00009 -0.00029 2.13906 D45 -1.00202 -0.00001 -0.00020 -0.00019 -0.00039 -1.00241 D46 0.00084 0.00002 -0.00006 0.00017 0.00011 0.00095 D47 -3.14009 -0.00000 -0.00003 0.00002 -0.00001 -3.14009 D48 3.14093 0.00002 0.00004 0.00009 0.00013 3.14106 D49 0.00001 0.00000 0.00008 -0.00006 0.00002 0.00002 D50 0.00172 -0.00002 0.00004 -0.00021 -0.00017 0.00155 D51 -3.14024 -0.00002 -0.00000 0.00002 0.00002 -3.14022 D52 -3.14054 0.00000 -0.00000 -0.00006 -0.00006 -3.14060 D53 0.00068 -0.00000 -0.00004 0.00017 0.00013 0.00082 D54 -0.00124 -0.00002 -0.00003 0.00014 0.00011 -0.00113 D55 -3.14030 -0.00001 -0.00007 0.00022 0.00014 -3.14015 D56 3.14072 -0.00002 0.00001 -0.00010 -0.00008 3.14063 D57 0.00166 -0.00001 -0.00004 -0.00001 -0.00005 0.00161 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.746812D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.434 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.402 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5217 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5217 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2039 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5679 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7039 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7278 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6628 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6611 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6749 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3359 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.2979 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3542 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9613 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8628 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1759 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.46 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4815 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4361 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6063 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6046 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0619 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4611 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5846 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6283 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4419 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4697 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0643 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8579 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.963 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1792 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.0973 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.7133 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1893 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0074 -DE/DX = 0.0 ! ! A32 A(14,15,20) 119.9979 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.9947 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1006 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1867 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7128 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5652 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7129 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7217 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.8534 -DE/DX = 0.0001 ! ! D2 D(14,1,2,17) 0.2486 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.3601 -DE/DX = 0.0001 ! ! D4 D(22,1,2,17) -179.9648 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.2199 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.8655 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9958 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.0812 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 84.0001 -DE/DX = -0.0004 ! ! D10 D(1,2,3,8) -97.3445 -DE/DX = -0.0002 ! ! D11 D(17,2,3,4) -96.3912 -DE/DX = -0.0002 ! ! D12 D(17,2,3,8) 82.2642 -DE/DX = -0.0001 ! ! D13 D(1,2,17,16) -0.1033 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.7529 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.708 -DE/DX = -0.0001 ! ! D16 D(3,2,17,18) 0.1482 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) -0.716 -DE/DX = 0.0001 ! ! D18 D(2,3,4,6) 179.333 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) -179.4918 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 0.5572 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.4607 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) 0.527 -DE/DX = -0.0001 ! ! D23 D(4,3,8,7) -0.6843 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 179.3033 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.1928 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 121.8476 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.2069 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.8576 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.102 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.8435 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.1921 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.4206 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.8632 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.8647 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.252 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.4643 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.4239 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.9634 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.2472 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.5148 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.4725 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.4794 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.5333 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.5756 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.4117 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0479 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.9138 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9621 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0003 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0985 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.9225 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.9398 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0392 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.071 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.9258 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.9499 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01684719 RMS(Int)= 0.00737614 Iteration 2 RMS(Cart)= 0.00015823 RMS(Int)= 0.00737550 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00737550 Iteration 1 RMS(Cart)= 0.00996376 RMS(Int)= 0.00435388 Iteration 2 RMS(Cart)= 0.00588834 RMS(Int)= 0.00485180 Iteration 3 RMS(Cart)= 0.00347791 RMS(Int)= 0.00552714 Iteration 4 RMS(Cart)= 0.00205356 RMS(Int)= 0.00601548 Iteration 5 RMS(Cart)= 0.00121233 RMS(Int)= 0.00632736 Iteration 6 RMS(Cart)= 0.00071563 RMS(Int)= 0.00651839 Iteration 7 RMS(Cart)= 0.00042241 RMS(Int)= 0.00663335 Iteration 8 RMS(Cart)= 0.00024932 RMS(Int)= 0.00670191 Iteration 9 RMS(Cart)= 0.00014716 RMS(Int)= 0.00674263 Iteration 10 RMS(Cart)= 0.00008685 RMS(Int)= 0.00676674 Iteration 11 RMS(Cart)= 0.00005126 RMS(Int)= 0.00678100 Iteration 12 RMS(Cart)= 0.00003026 RMS(Int)= 0.00678943 Iteration 13 RMS(Cart)= 0.00001786 RMS(Int)= 0.00679440 Iteration 14 RMS(Cart)= 0.00001054 RMS(Int)= 0.00679734 Iteration 15 RMS(Cart)= 0.00000622 RMS(Int)= 0.00679908 Iteration 16 RMS(Cart)= 0.00000367 RMS(Int)= 0.00680010 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.00680070 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00680106 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00680127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158594 -0.816712 0.257150 2 6 0 0.018455 0.008150 1.361258 3 7 0 1.263902 -0.014801 2.071697 4 6 0 2.346642 0.818341 1.755332 5 8 0 2.367252 1.606929 0.845797 6 6 0 3.460422 0.536808 2.753229 7 6 0 2.903363 -0.535172 3.694827 8 6 0 1.492911 -0.817670 3.198349 9 8 0 0.697208 -1.589073 3.668723 10 1 0 3.466729 -1.469240 3.682856 11 1 0 2.845403 -0.209597 4.734334 12 1 0 4.347498 0.222591 2.201487 13 1 0 3.712707 1.468800 3.260972 14 6 0 -1.375862 -0.813825 -0.413559 15 6 0 -2.413425 0.000760 0.027652 16 6 0 -2.234551 0.811651 1.143613 17 6 0 -1.018085 0.814245 1.815659 18 1 0 -0.870110 1.437317 2.688801 19 1 0 -3.042706 1.441990 1.493909 20 1 0 -3.362421 -0.000087 -0.494808 21 1 0 -1.513801 -1.451027 -1.278541 22 1 0 0.654266 -1.450378 -0.074820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389532 0.000000 3 N 2.441135 1.434012 0.000000 4 C 3.345766 2.496429 1.402333 0.000000 5 O 3.549710 2.887671 2.313055 1.203972 0.000000 6 C 4.599967 3.750226 2.365048 1.521698 2.445092 7 C 4.612208 3.750125 2.364988 2.429728 3.604578 8 C 3.373147 2.496178 1.402279 2.342582 3.489650 9 O 3.601079 2.887252 2.312999 3.489605 4.579562 10 H 5.030330 4.411700 3.092519 3.194210 4.326728 11 H 5.425657 4.406437 3.103018 3.190591 4.318462 12 H 5.016518 4.415041 3.095442 2.134807 2.770498 13 H 5.406799 4.403397 3.100337 2.134521 2.768104 14 C 1.389820 2.402028 3.712586 4.607069 4.632162 15 C 2.409398 2.773554 4.207268 5.129479 5.109209 16 C 2.783340 2.401878 3.712619 4.621858 4.679504 17 C 2.414062 1.389491 2.441381 3.365270 3.609638 18 H 3.391139 2.143463 2.653954 3.406169 3.729067 19 H 3.866448 3.382928 4.582899 5.431607 5.451138 20 H 3.390698 3.856861 5.290561 6.190828 6.099908 21 H 2.144130 3.383127 4.582847 5.409015 5.378335 22 H 1.082809 2.143334 2.653314 3.370561 3.623394 6 7 8 9 10 6 C 0.000000 7 C 1.531686 0.000000 8 C 2.429782 1.521733 0.000000 9 O 3.604559 2.445099 1.203934 0.000000 10 H 2.210990 1.090875 2.134303 2.772148 0.000000 11 H 2.204574 1.090840 2.135003 2.766446 1.754523 12 H 1.090897 2.211288 3.197585 4.331227 2.415057 13 H 1.090899 2.204352 3.187375 4.313940 2.978350 14 C 5.936530 5.938708 4.612564 4.643668 6.376588 15 C 6.497553 6.481022 5.097314 5.045891 7.077969 16 C 5.924451 5.892435 4.557477 4.553556 6.644909 17 C 4.583997 4.553016 3.298497 3.485975 5.367895 18 H 4.423638 4.375146 3.305824 3.546233 5.314545 19 H 6.685500 6.641458 5.346307 5.282436 7.459189 20 H 7.575565 7.556416 6.154844 6.028305 8.139324 21 H 6.704443 6.714502 5.429918 5.420613 7.030042 22 H 4.452109 4.484003 3.437628 3.746358 4.693660 11 12 13 14 15 11 H 0.000000 12 H 2.976305 0.000000 13 H 2.395835 1.754567 0.000000 14 C 6.684682 6.377262 6.678778 0.000000 15 C 7.060622 7.105269 7.080889 1.390954 0.000000 16 C 6.304138 6.692493 6.347041 2.409212 1.391010 17 C 4.949087 5.411876 4.989766 2.783528 2.409502 18 H 4.549898 5.379263 4.618504 3.866272 3.395178 19 H 6.920833 7.523478 6.982753 3.391977 2.150128 20 H 8.119415 8.170829 8.143767 2.148300 1.083309 21 H 7.529840 7.019005 7.513252 1.083166 2.150151 22 H 5.428497 4.649770 5.385459 2.154381 3.395148 16 17 18 19 20 16 C 0.000000 17 C 1.389764 0.000000 18 H 2.154243 1.082817 0.000000 19 H 1.083121 2.143987 2.479509 0.000000 20 H 2.148356 3.390768 4.291050 2.477257 0.000000 21 H 3.392053 3.866687 4.949411 4.288774 2.477269 22 H 3.866085 3.391045 4.277861 4.949172 4.291096 21 22 21 H 0.000000 22 H 2.479810 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6200751 0.5775841 0.5028189 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.4965808987 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005767 0.032012 -0.008671 Rot= 0.999980 -0.005609 0.000132 -0.002823 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892541710 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644595 0.001198688 -0.000819147 2 6 -0.001392351 -0.003574936 0.001716089 3 7 0.000298039 0.002506966 0.000573463 4 6 0.000228366 -0.000592230 -0.000678486 5 8 -0.000114747 0.000038420 0.000123709 6 6 -0.000007818 0.000152742 0.000074171 7 6 -0.000067123 0.000157136 0.000084268 8 6 -0.000191886 -0.000656110 -0.000291477 9 8 0.000070379 0.000120736 0.000036186 10 1 0.000182176 0.000143760 -0.000199597 11 1 -0.000156297 -0.000290054 0.000061787 12 1 -0.000057047 -0.000243683 0.000173452 13 1 0.000072981 0.000101022 -0.000282661 14 6 0.000014831 -0.000026419 -0.000059679 15 6 -0.000048243 -0.000114013 0.000074801 16 6 0.000064557 0.000144385 -0.000039506 17 6 0.000425766 0.000829479 -0.000599295 18 1 0.000002065 0.000073878 -0.000038238 19 1 0.000004858 -0.000020574 0.000010914 20 1 0.000013428 0.000026533 -0.000008930 21 1 -0.000008485 0.000001768 0.000053601 22 1 0.000021955 0.000022504 0.000034574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574936 RMS 0.000675428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863795 RMS 0.000202972 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00431 0.00838 0.01868 0.02033 Eigenvalues --- 0.02148 0.02209 0.02231 0.02258 0.02310 Eigenvalues --- 0.02374 0.02551 0.02655 0.03543 0.03868 Eigenvalues --- 0.04833 0.05190 0.05652 0.08333 0.08658 Eigenvalues --- 0.09073 0.10814 0.14899 0.15421 0.15632 Eigenvalues --- 0.15976 0.15990 0.19186 0.21108 0.21825 Eigenvalues --- 0.22365 0.22922 0.23930 0.25123 0.26494 Eigenvalues --- 0.26628 0.28824 0.29264 0.31156 0.34537 Eigenvalues --- 0.34676 0.34684 0.34724 0.35277 0.35605 Eigenvalues --- 0.35615 0.35662 0.35871 0.36255 0.40574 Eigenvalues --- 0.41323 0.43176 0.45510 0.46762 0.47625 Eigenvalues --- 0.47917 0.48071 0.99050 1.018651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11136811D-04 EMin= 6.41045005D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03765839 RMS(Int)= 0.00047238 Iteration 2 RMS(Cart)= 0.00080451 RMS(Int)= 0.00009443 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00009443 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62583 -0.00021 0.00000 -0.00072 -0.00070 2.62514 R2 2.62638 -0.00000 0.00000 -0.00002 -0.00003 2.62635 R3 2.04621 -0.00001 0.00000 0.00005 0.00005 2.04626 R4 2.70989 0.00004 0.00000 0.00046 0.00046 2.71035 R5 2.62576 -0.00004 0.00000 -0.00034 -0.00032 2.62544 R6 2.65003 -0.00019 0.00000 -0.00060 -0.00054 2.64949 R7 2.64992 -0.00003 0.00000 -0.00118 -0.00113 2.64880 R8 2.27518 -0.00007 0.00000 -0.00027 -0.00027 2.27491 R9 2.87559 -0.00002 0.00000 0.00051 0.00049 2.87609 R10 2.89447 0.00009 0.00000 0.00043 0.00036 2.89483 R11 2.06150 -0.00006 0.00000 -0.00018 -0.00018 2.06131 R12 2.06150 -0.00003 0.00000 -0.00007 -0.00007 2.06143 R13 2.87566 -0.00000 0.00000 0.00033 0.00031 2.87597 R14 2.06145 -0.00003 0.00000 -0.00006 -0.00006 2.06140 R15 2.06139 -0.00002 0.00000 -0.00008 -0.00008 2.06131 R16 2.27511 -0.00011 0.00000 0.00006 0.00006 2.27517 R17 2.62852 0.00004 0.00000 0.00033 0.00030 2.62883 R18 2.04689 -0.00004 0.00000 -0.00007 -0.00007 2.04682 R19 2.62863 0.00005 0.00000 0.00018 0.00015 2.62878 R20 2.04716 -0.00001 0.00000 -0.00017 -0.00017 2.04699 R21 2.62627 -0.00005 0.00000 -0.00003 -0.00003 2.62624 R22 2.04680 -0.00001 0.00000 0.00011 0.00011 2.04691 R23 2.04623 0.00001 0.00000 -0.00004 -0.00004 2.04618 A1 2.08728 -0.00004 0.00000 -0.00045 -0.00042 2.08685 A2 2.08903 -0.00003 0.00000 0.00011 0.00008 2.08912 A3 2.10686 0.00007 0.00000 0.00038 0.00036 2.10722 A4 2.08842 -0.00013 0.00000 0.00010 -0.00021 2.08821 A5 2.10504 0.00016 0.00000 0.00136 0.00115 2.10618 A6 2.08882 0.00000 0.00000 0.00029 -0.00002 2.08879 A7 2.15232 -0.00004 0.00000 0.00007 -0.00049 2.15183 A8 2.15202 -0.00019 0.00000 0.00103 0.00047 2.15248 A9 1.97721 0.00026 0.00000 0.00203 0.00166 1.97887 A10 2.18069 -0.00003 0.00000 0.00003 -0.00001 2.18068 A11 1.88311 -0.00010 0.00000 -0.00088 -0.00081 1.88230 A12 2.21938 0.00012 0.00000 0.00086 0.00082 2.22020 A13 1.84048 -0.00002 0.00000 0.00011 0.00004 1.84052 A14 1.89315 0.00016 0.00000 -0.00016 -0.00014 1.89301 A15 1.89276 -0.00015 0.00000 -0.00013 -0.00012 1.89264 A16 1.98785 -0.00029 0.00000 -0.00428 -0.00426 1.98359 A17 1.97785 0.00030 0.00000 0.00436 0.00437 1.98222 A18 1.86861 -0.00001 0.00000 0.00009 0.00009 1.86869 A19 1.84051 0.00006 0.00000 0.00019 0.00012 1.84063 A20 1.98745 -0.00032 0.00000 -0.00422 -0.00420 1.98325 A21 1.97823 0.00031 0.00000 0.00410 0.00411 1.98235 A22 1.89245 0.00014 0.00000 0.00005 0.00006 1.89251 A23 1.89343 -0.00020 0.00000 -0.00016 -0.00014 1.89328 A24 1.86864 0.00001 0.00000 0.00005 0.00004 1.86868 A25 1.88306 -0.00020 0.00000 -0.00066 -0.00060 1.88245 A26 2.18074 0.00014 0.00000 0.00010 0.00007 2.18081 A27 2.21939 0.00005 0.00000 0.00057 0.00054 2.21993 A28 2.09609 -0.00003 0.00000 -0.00006 -0.00008 2.09601 A29 2.08943 0.00002 0.00000 0.00038 0.00039 2.08982 A30 2.09766 0.00001 0.00000 -0.00031 -0.00030 2.09736 A31 2.09434 0.00002 0.00000 0.00017 0.00013 2.09447 A32 2.09441 -0.00000 0.00000 -0.00010 -0.00008 2.09433 A33 2.09442 -0.00002 0.00000 -0.00005 -0.00003 2.09439 A34 2.09624 -0.00003 0.00000 -0.00002 -0.00003 2.09621 A35 2.09760 0.00002 0.00000 -0.00027 -0.00027 2.09734 A36 2.08934 0.00001 0.00000 0.00029 0.00030 2.08964 A37 2.08718 -0.00007 0.00000 -0.00058 -0.00054 2.08665 A38 2.08930 0.00006 0.00000 0.00045 0.00043 2.08972 A39 2.10670 0.00001 0.00000 0.00013 0.00011 2.10681 D1 3.11826 0.00045 0.00000 0.02140 0.02141 3.13967 D2 0.02270 -0.00049 0.00000 -0.02269 -0.02270 -0.00000 D3 -0.02928 0.00055 0.00000 0.02897 0.02897 -0.00030 D4 -3.12484 -0.00039 0.00000 -0.01512 -0.01513 -3.13997 D5 -0.01113 0.00021 0.00000 0.01073 0.01073 -0.00041 D6 3.13433 0.00016 0.00000 0.00723 0.00722 3.14156 D7 3.13647 0.00011 0.00000 0.00309 0.00308 3.13955 D8 -0.00125 0.00006 0.00000 -0.00042 -0.00042 -0.00167 D9 1.57079 -0.00086 0.00000 0.00000 0.00001 1.57080 D10 -1.63647 -0.00029 0.00000 0.06275 0.06273 -1.57373 D11 -1.61640 0.00008 0.00000 0.04371 0.04370 -1.57270 D12 1.45953 0.00065 0.00000 0.10645 0.10643 1.56596 D13 -0.02023 0.00045 0.00000 0.02007 0.02008 -0.00014 D14 3.12130 0.00043 0.00000 0.01947 0.01948 3.14078 D15 -3.11578 -0.00049 0.00000 -0.02402 -0.02403 -3.13981 D16 0.02575 -0.00051 0.00000 -0.02462 -0.02463 0.00111 D17 -0.03685 0.00028 0.00000 0.03439 0.03439 -0.00247 D18 3.10805 0.00024 0.00000 0.03128 0.03128 3.13933 D19 -3.11870 -0.00022 0.00000 -0.02267 -0.02268 -3.14138 D20 0.02620 -0.00026 0.00000 -0.02578 -0.02579 0.00041 D21 -3.11027 -0.00025 0.00000 -0.03001 -0.03004 -3.14030 D22 0.03363 -0.00026 0.00000 -0.03173 -0.03175 0.00188 D23 -0.02841 0.00026 0.00000 0.02700 0.02702 -0.00139 D24 3.11549 0.00025 0.00000 0.02528 0.02530 3.14079 D25 -0.01279 0.00015 0.00000 0.01352 0.01351 0.00072 D26 2.12300 -0.00012 0.00000 0.00843 0.00842 2.13142 D27 -2.13654 -0.00012 0.00000 0.00838 0.00838 -2.12815 D28 3.13221 0.00011 0.00000 0.01033 0.01031 -3.14066 D29 -1.01519 -0.00016 0.00000 0.00523 0.00522 -1.00997 D30 1.00846 -0.00016 0.00000 0.00518 0.00519 1.01365 D31 -0.00333 -0.00000 0.00000 0.00185 0.00185 -0.00148 D32 2.06929 0.00002 0.00000 -0.00032 -0.00033 2.06896 D33 -2.07204 0.00003 0.00000 -0.00033 -0.00032 -2.07236 D34 -2.07701 -0.00002 0.00000 0.00437 0.00437 -2.07264 D35 -0.00440 0.00000 0.00000 0.00219 0.00219 -0.00221 D36 2.13746 0.00001 0.00000 0.00219 0.00220 2.13966 D37 2.06434 -0.00003 0.00000 0.00415 0.00414 2.06849 D38 -2.14623 -0.00000 0.00000 0.00198 0.00197 -2.14426 D39 -0.00437 0.00000 0.00000 0.00197 0.00197 -0.00240 D40 0.01837 -0.00015 0.00000 -0.01662 -0.01662 0.00175 D41 -3.12559 -0.00014 0.00000 -0.01486 -0.01485 -3.14045 D42 -2.11658 0.00012 0.00000 -0.01176 -0.01175 -2.12833 D43 1.02265 0.00013 0.00000 -0.01000 -0.00999 1.01266 D44 2.14294 0.00015 0.00000 -0.01176 -0.01176 2.13118 D45 -1.00102 0.00016 0.00000 -0.00999 -0.01000 -1.01102 D46 -0.00270 0.00011 0.00000 0.00366 0.00366 0.00095 D47 -3.13889 -0.00005 0.00000 -0.00257 -0.00257 -3.14146 D48 3.13500 0.00016 0.00000 0.00718 0.00718 -3.14101 D49 -0.00119 0.00000 0.00000 0.00095 0.00095 -0.00024 D50 0.00519 -0.00015 0.00000 -0.00630 -0.00629 -0.00110 D51 -3.13415 -0.00017 0.00000 -0.00705 -0.00705 -3.14120 D52 3.14138 0.00001 0.00000 -0.00006 -0.00006 3.14131 D53 0.00203 -0.00001 0.00000 -0.00082 -0.00082 0.00121 D54 0.00618 -0.00013 0.00000 -0.00549 -0.00549 0.00069 D55 -3.13534 -0.00011 0.00000 -0.00489 -0.00489 -3.14023 D56 -3.13765 -0.00011 0.00000 -0.00475 -0.00474 3.14080 D57 0.00402 -0.00010 0.00000 -0.00414 -0.00414 -0.00012 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.116405 0.001800 NO RMS Displacement 0.037797 0.001200 NO Predicted change in Energy=-1.088614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165553 -0.835688 0.294954 2 6 0 0.001461 0.001685 1.390711 3 7 0 1.246397 -0.001655 2.102904 4 6 0 2.320484 0.839317 1.779110 5 8 0 2.321295 1.642626 0.882505 6 6 0 3.452251 0.546757 2.753723 7 6 0 2.921400 -0.554237 3.677116 8 6 0 1.507824 -0.843234 3.192912 9 8 0 0.732989 -1.645501 3.646271 10 1 0 3.497699 -1.479269 3.630892 11 1 0 2.873879 -0.258721 4.726046 12 1 0 4.332886 0.251365 2.181822 13 1 0 3.704895 1.470305 3.276417 14 6 0 -1.373378 -0.832812 -0.392587 15 6 0 -2.406788 0.003849 0.016391 16 6 0 -2.231738 0.840042 1.114239 17 6 0 -1.025758 0.840424 1.804900 18 1 0 -0.879270 1.486350 2.661500 19 1 0 -3.034733 1.492310 1.435209 20 1 0 -3.347568 0.004734 -0.520546 21 1 0 -1.506576 -1.484579 -1.247353 22 1 0 0.645105 -1.484067 -0.013221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389162 0.000000 3 N 2.440880 1.434258 0.000000 4 C 3.344957 2.496067 1.402049 0.000000 5 O 3.559728 2.886622 2.312669 1.203830 0.000000 6 C 4.587505 3.750047 2.364342 1.521959 2.445700 7 C 4.587756 3.750032 2.364133 2.430127 3.605022 8 C 3.346402 2.496186 1.401684 2.343124 3.489873 9 O 3.562934 2.887197 2.312531 3.490094 4.579618 10 H 4.996208 4.408550 3.096200 3.192299 4.322475 11 H 5.404221 4.409428 3.097685 3.193175 4.323572 12 H 4.997790 4.410152 3.097848 2.134860 2.769536 13 H 5.402508 4.407738 3.096452 2.134636 2.770354 14 C 1.389807 2.401400 3.712347 4.599663 4.626474 15 C 2.409472 2.772801 4.207057 5.113930 5.078436 16 C 2.783598 2.401345 3.712591 4.600519 4.629033 17 C 2.414382 1.389322 2.441432 3.346342 3.563300 18 H 3.391429 2.143553 2.654175 3.381670 3.665087 19 H 3.866776 3.382665 4.583211 5.405832 5.386568 20 H 3.390659 3.856022 5.290278 6.173472 6.065249 21 H 2.144322 3.382683 4.582810 5.404291 5.382221 22 H 1.082836 2.143073 2.652751 3.378973 3.658981 6 7 8 9 10 6 C 0.000000 7 C 1.531876 0.000000 8 C 2.430176 1.521896 0.000000 9 O 3.605138 2.445598 1.203967 0.000000 10 H 2.208229 1.090844 2.134471 2.769745 0.000000 11 H 2.207570 1.090799 2.135009 2.769925 1.754494 12 H 1.090801 2.208436 3.193967 4.324577 2.406748 13 H 1.090861 2.207531 3.191639 4.321720 2.978014 14 C 5.923612 5.923276 4.599699 4.627053 6.350880 15 C 6.489690 6.488602 5.111949 5.074898 7.080058 16 C 5.922976 5.921755 4.597676 4.623713 6.673769 17 C 4.586837 4.585884 3.343699 3.558605 5.401564 18 H 4.433217 4.431768 3.377511 3.657547 5.375172 19 H 6.686816 6.685060 5.401770 5.378698 7.504930 20 H 7.566516 7.565234 6.171195 6.061071 8.142136 21 H 6.687668 6.687518 5.404987 5.384153 6.988567 22 H 4.433993 4.434489 3.381455 3.664106 4.627837 11 12 13 14 15 11 H 0.000000 12 H 2.976905 0.000000 13 H 2.404484 1.754516 0.000000 14 C 6.676015 6.353304 6.674938 0.000000 15 C 7.080624 7.083330 7.080320 1.391115 0.000000 16 C 6.349784 6.676868 6.349477 2.409512 1.391090 17 C 4.994836 5.404085 4.994116 2.783794 2.409536 18 H 4.625338 5.377904 4.625252 3.866536 3.395250 19 H 6.986231 7.508608 6.986639 3.392217 2.150088 20 H 8.142637 8.145735 8.142608 2.148321 1.083222 21 H 7.508170 6.990855 7.507015 1.083129 2.150082 22 H 5.378621 4.629219 5.377021 2.154605 3.395412 16 17 18 19 20 16 C 0.000000 17 C 1.389748 0.000000 18 H 2.154274 1.082794 0.000000 19 H 1.083179 2.144203 2.479888 0.000000 20 H 2.148334 3.390704 4.291048 2.477040 0.000000 21 H 3.392174 3.866921 4.949653 4.288739 2.477005 22 H 3.866377 3.391255 4.277993 4.949544 4.291310 21 22 21 H 0.000000 22 H 2.480486 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6198742 0.5773916 0.5031344 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5093955737 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.24D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006991 0.021902 0.010301 Rot= 0.999985 -0.004620 -0.000174 -0.003003 Ang= -0.63 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892651709 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052501 -0.000094622 -0.000043519 2 6 0.000038002 -0.000104988 0.000165563 3 7 -0.000036272 0.000288250 -0.000083743 4 6 0.000009707 -0.000145491 0.000071558 5 8 0.000039685 0.000080818 -0.000035258 6 6 -0.000066917 0.000048297 -0.000042833 7 6 -0.000026083 0.000001067 -0.000016522 8 6 -0.000026841 -0.000132870 0.000067572 9 8 0.000056415 0.000039659 0.000023533 10 1 0.000035282 0.000029300 -0.000016837 11 1 -0.000027170 -0.000035892 0.000017147 12 1 0.000007330 -0.000033954 0.000019895 13 1 0.000018117 -0.000003059 -0.000023956 14 6 -0.000099929 0.000027517 -0.000003477 15 6 0.000185648 0.000071259 -0.000031409 16 6 -0.000150870 -0.000067780 0.000012030 17 6 0.000011070 -0.000001516 -0.000039839 18 1 0.000051170 0.000002210 -0.000000445 19 1 0.000058284 -0.000001337 -0.000016125 20 1 -0.000048044 -0.000007371 -0.000013309 21 1 0.000023403 -0.000011752 0.000028888 22 1 0.000000513 0.000052254 -0.000038912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288250 RMS 0.000069716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122356 RMS 0.000032121 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 16 out of 61 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= -1.10D-04 DEPred=-1.09D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.1548D+00 5.1817D-01 Trust test= 1.01D+00 RLast= 1.73D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00431 0.00822 0.01862 0.02037 Eigenvalues --- 0.02136 0.02205 0.02228 0.02258 0.02305 Eigenvalues --- 0.02383 0.02553 0.02656 0.03540 0.03857 Eigenvalues --- 0.04832 0.05191 0.05651 0.08333 0.08661 Eigenvalues --- 0.09068 0.10769 0.14906 0.15426 0.15637 Eigenvalues --- 0.15976 0.15990 0.19189 0.21111 0.21833 Eigenvalues --- 0.22376 0.22928 0.23999 0.25142 0.26502 Eigenvalues --- 0.26677 0.28837 0.29263 0.31153 0.34539 Eigenvalues --- 0.34677 0.34684 0.34724 0.35284 0.35605 Eigenvalues --- 0.35616 0.35662 0.35871 0.36258 0.40587 Eigenvalues --- 0.41340 0.43184 0.45536 0.46768 0.47626 Eigenvalues --- 0.47924 0.48108 0.99054 1.018651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.84528655D-07 EMin= 6.40535176D-04 Quartic linear search produced a step of 0.04682. Iteration 1 RMS(Cart)= 0.00214728 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 0.00009 -0.00003 0.00023 0.00020 2.62534 R2 2.62635 -0.00000 -0.00000 -0.00001 -0.00002 2.62634 R3 2.04626 -0.00002 0.00000 -0.00003 -0.00003 2.04624 R4 2.71035 -0.00002 0.00002 -0.00014 -0.00011 2.71024 R5 2.62544 -0.00004 -0.00001 -0.00007 -0.00008 2.62536 R6 2.64949 -0.00001 -0.00003 -0.00009 -0.00011 2.64938 R7 2.64880 0.00012 -0.00005 0.00037 0.00032 2.64912 R8 2.27491 0.00008 -0.00001 0.00010 0.00009 2.27499 R9 2.87609 -0.00005 0.00002 -0.00019 -0.00017 2.87592 R10 2.89483 -0.00001 0.00002 -0.00008 -0.00006 2.89476 R11 2.06131 0.00000 -0.00001 0.00004 0.00003 2.06135 R12 2.06143 -0.00001 -0.00000 -0.00004 -0.00004 2.06138 R13 2.87597 -0.00004 0.00001 -0.00013 -0.00012 2.87585 R14 2.06140 -0.00001 -0.00000 -0.00002 -0.00002 2.06137 R15 2.06131 0.00001 -0.00000 0.00004 0.00004 2.06135 R16 2.27517 -0.00005 0.00000 -0.00006 -0.00005 2.27511 R17 2.62883 -0.00007 0.00001 -0.00014 -0.00013 2.62870 R18 2.04682 -0.00002 -0.00000 -0.00005 -0.00005 2.04677 R19 2.62878 -0.00003 0.00001 -0.00008 -0.00008 2.62870 R20 2.04699 0.00005 -0.00001 0.00014 0.00013 2.04712 R21 2.62624 0.00004 -0.00000 0.00010 0.00010 2.62634 R22 2.04691 -0.00005 0.00001 -0.00014 -0.00013 2.04678 R23 2.04618 0.00001 -0.00000 0.00002 0.00002 2.04621 A1 2.08685 0.00000 -0.00002 0.00003 0.00001 2.08686 A2 2.08912 0.00001 0.00000 0.00010 0.00010 2.08922 A3 2.10722 -0.00001 0.00002 -0.00013 -0.00011 2.10710 A4 2.08821 0.00008 -0.00001 0.00030 0.00027 2.08848 A5 2.10618 -0.00004 0.00005 -0.00016 -0.00012 2.10606 A6 2.08879 -0.00004 -0.00000 -0.00014 -0.00015 2.08864 A7 2.15183 0.00007 -0.00002 0.00025 0.00019 2.15202 A8 2.15248 -0.00005 0.00002 -0.00011 -0.00011 2.15237 A9 1.97887 -0.00003 0.00008 -0.00014 -0.00008 1.97879 A10 2.18068 0.00005 -0.00000 0.00015 0.00015 2.18083 A11 1.88230 0.00001 -0.00004 0.00010 0.00006 1.88236 A12 2.22020 -0.00006 0.00004 -0.00025 -0.00021 2.21999 A13 1.84052 0.00002 0.00000 0.00004 0.00004 1.84057 A14 1.89301 0.00002 -0.00001 -0.00005 -0.00005 1.89296 A15 1.89264 -0.00002 -0.00001 0.00021 0.00020 1.89285 A16 1.98359 -0.00004 -0.00020 -0.00039 -0.00059 1.98300 A17 1.98222 0.00002 0.00020 0.00026 0.00047 1.98269 A18 1.86869 0.00000 0.00000 -0.00006 -0.00006 1.86864 A19 1.84063 0.00001 0.00001 0.00003 0.00003 1.84066 A20 1.98325 -0.00004 -0.00020 -0.00023 -0.00043 1.98282 A21 1.98235 0.00004 0.00019 0.00027 0.00046 1.98281 A22 1.89251 0.00003 0.00000 0.00028 0.00028 1.89279 A23 1.89328 -0.00003 -0.00001 -0.00028 -0.00029 1.89300 A24 1.86868 -0.00000 0.00000 -0.00006 -0.00005 1.86863 A25 1.88245 -0.00002 -0.00003 -0.00003 -0.00006 1.88239 A26 2.18081 0.00006 0.00000 0.00017 0.00018 2.18098 A27 2.21993 -0.00004 0.00003 -0.00014 -0.00012 2.21981 A28 2.09601 0.00000 -0.00000 0.00000 -0.00000 2.09601 A29 2.08982 -0.00003 0.00002 -0.00024 -0.00022 2.08959 A30 2.09736 0.00003 -0.00001 0.00024 0.00023 2.09758 A31 2.09447 0.00003 0.00001 0.00010 0.00010 2.09457 A32 2.09433 -0.00001 -0.00000 -0.00003 -0.00003 2.09430 A33 2.09439 -0.00002 -0.00000 -0.00007 -0.00007 2.09432 A34 2.09621 -0.00001 -0.00000 -0.00010 -0.00010 2.09611 A35 2.09734 0.00003 -0.00001 0.00021 0.00020 2.09754 A36 2.08964 -0.00001 0.00001 -0.00011 -0.00010 2.08954 A37 2.08665 0.00002 -0.00003 0.00013 0.00011 2.08676 A38 2.08972 -0.00006 0.00002 -0.00040 -0.00038 2.08934 A39 2.10681 0.00004 0.00001 0.00027 0.00028 2.10709 D1 3.13967 0.00004 0.00100 0.00096 0.00197 -3.14155 D2 -0.00000 0.00001 -0.00106 0.00125 0.00018 0.00018 D3 -0.00030 0.00000 0.00136 -0.00102 0.00034 0.00004 D4 -3.13997 -0.00003 -0.00071 -0.00073 -0.00144 -3.14142 D5 -0.00041 0.00001 0.00050 -0.00015 0.00035 -0.00005 D6 3.14156 -0.00001 0.00034 -0.00053 -0.00019 3.14137 D7 3.13955 0.00005 0.00014 0.00185 0.00200 3.14155 D8 -0.00167 0.00003 -0.00002 0.00148 0.00146 -0.00022 D9 1.57080 -0.00004 0.00000 0.00000 -0.00000 1.57080 D10 -1.57373 -0.00000 0.00294 0.00117 0.00410 -1.56963 D11 -1.57270 -0.00000 0.00205 -0.00028 0.00177 -1.57093 D12 1.56596 0.00003 0.00498 0.00089 0.00587 1.57183 D13 -0.00014 -0.00000 0.00094 -0.00090 0.00004 -0.00010 D14 3.14078 0.00002 0.00091 0.00001 0.00092 -3.14148 D15 -3.13981 -0.00004 -0.00113 -0.00062 -0.00174 -3.14156 D16 0.00111 -0.00002 -0.00115 0.00029 -0.00086 0.00025 D17 -0.00247 0.00002 0.00161 0.00133 0.00294 0.00047 D18 3.13933 0.00001 0.00146 0.00119 0.00266 -3.14120 D19 -3.14138 -0.00001 -0.00106 0.00027 -0.00080 3.14100 D20 0.00041 -0.00002 -0.00121 0.00013 -0.00108 -0.00067 D21 -3.14030 -0.00002 -0.00141 -0.00073 -0.00213 3.14075 D22 0.00188 -0.00002 -0.00149 -0.00107 -0.00256 -0.00068 D23 -0.00139 0.00002 0.00126 0.00034 0.00160 0.00021 D24 3.14079 0.00002 0.00118 -0.00001 0.00118 -3.14122 D25 0.00072 0.00001 0.00063 -0.00053 0.00010 0.00083 D26 2.13142 -0.00001 0.00039 -0.00099 -0.00060 2.13082 D27 -2.12815 -0.00001 0.00039 -0.00098 -0.00059 -2.12874 D28 -3.14066 0.00001 0.00048 -0.00067 -0.00019 -3.14085 D29 -1.00997 -0.00002 0.00024 -0.00113 -0.00089 -1.01086 D30 1.01365 -0.00002 0.00024 -0.00112 -0.00088 1.01277 D31 -0.00148 -0.00000 0.00009 0.00070 0.00079 -0.00069 D32 2.06896 0.00001 -0.00002 0.00093 0.00092 2.06988 D33 -2.07236 0.00001 -0.00002 0.00088 0.00087 -2.07149 D34 -2.07264 -0.00001 0.00020 0.00095 0.00115 -2.07149 D35 -0.00221 0.00000 0.00010 0.00118 0.00128 -0.00093 D36 2.13966 -0.00000 0.00010 0.00113 0.00123 2.14089 D37 2.06849 0.00000 0.00019 0.00113 0.00133 2.06981 D38 -2.14426 0.00002 0.00009 0.00136 0.00145 -2.14281 D39 -0.00240 0.00001 0.00009 0.00131 0.00140 -0.00100 D40 0.00175 -0.00001 -0.00078 -0.00065 -0.00143 0.00032 D41 -3.14045 -0.00001 -0.00070 -0.00029 -0.00099 -3.14144 D42 -2.12833 0.00002 -0.00055 -0.00054 -0.00109 -2.12942 D43 1.01266 0.00002 -0.00047 -0.00018 -0.00065 1.01201 D44 2.13118 0.00002 -0.00055 -0.00047 -0.00102 2.13016 D45 -1.01102 0.00002 -0.00047 -0.00011 -0.00058 -1.01160 D46 0.00095 -0.00003 0.00017 -0.00128 -0.00111 -0.00016 D47 -3.14146 -0.00000 -0.00012 -0.00008 -0.00020 3.14153 D48 -3.14101 -0.00001 0.00034 -0.00091 -0.00057 -3.14158 D49 -0.00024 0.00001 0.00004 0.00030 0.00034 0.00011 D50 -0.00110 0.00003 -0.00029 0.00163 0.00134 0.00024 D51 -3.14120 -0.00000 -0.00033 -0.00000 -0.00033 -3.14153 D52 3.14131 0.00001 -0.00000 0.00043 0.00042 -3.14145 D53 0.00121 -0.00003 -0.00004 -0.00121 -0.00125 -0.00003 D54 0.00069 -0.00002 -0.00026 -0.00054 -0.00080 -0.00011 D55 -3.14023 -0.00004 -0.00023 -0.00146 -0.00169 3.14127 D56 3.14080 0.00002 -0.00022 0.00108 0.00086 -3.14153 D57 -0.00012 0.00000 -0.00019 0.00017 -0.00003 -0.00015 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006293 0.001800 NO RMS Displacement 0.002148 0.001200 NO Predicted change in Energy=-7.086269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166235 -0.837239 0.297461 2 6 0 0.000391 0.001204 1.392595 3 7 0 1.245182 -0.000571 2.104927 4 6 0 2.318802 0.840737 1.780711 5 8 0 2.318500 1.645371 0.885234 6 6 0 3.451844 0.547106 2.753380 7 6 0 2.922411 -0.555049 3.676146 8 6 0 1.508671 -0.844458 3.192871 9 8 0 0.735161 -1.648302 3.645623 10 1 0 3.499579 -1.479444 3.628362 11 1 0 2.875313 -0.260969 4.725519 12 1 0 4.331509 0.251808 2.179907 13 1 0 3.705733 1.470063 3.276464 14 6 0 -1.373272 -0.833914 -0.391445 15 6 0 -2.406118 0.004467 0.015193 16 6 0 -2.231936 0.841031 1.112844 17 6 0 -1.026601 0.841162 1.804731 18 1 0 -0.879865 1.488387 2.660321 19 1 0 -3.034316 1.494886 1.431879 20 1 0 -3.346275 0.005812 -0.522974 21 1 0 -1.505856 -1.486408 -1.245720 22 1 0 0.644582 -1.485681 -0.010112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389269 0.000000 3 N 2.441115 1.434197 0.000000 4 C 3.345302 2.496093 1.401990 0.000000 5 O 3.561283 2.886923 2.312744 1.203875 0.000000 6 C 4.586768 3.749969 2.364276 1.521869 2.445531 7 C 4.586380 3.749963 2.364165 2.430069 3.604961 8 C 3.344960 2.496206 1.401854 2.343158 3.490022 9 O 3.560973 2.887367 2.312765 3.490148 4.579846 10 H 4.994549 4.408547 3.096810 3.192380 4.322519 11 H 5.402851 4.409342 3.097199 3.193017 4.323420 12 H 4.995931 4.409222 3.097537 2.134756 2.769549 13 H 5.402799 4.408635 3.096704 2.134691 2.770042 14 C 1.389799 2.401494 3.712497 4.599362 4.626656 15 C 2.409402 2.772821 4.207018 5.112854 5.076569 16 C 2.783623 2.401428 3.712529 4.599486 4.626580 17 C 2.414357 1.389279 2.441234 3.345489 3.561169 18 H 3.391300 2.143291 2.653541 3.380035 3.661300 19 H 3.866729 3.382614 4.582956 5.404209 5.382760 20 H 3.390649 3.856112 5.290310 6.172290 6.063075 21 H 2.144158 3.382673 4.582876 5.403971 5.382815 22 H 1.082821 2.143220 2.653236 3.379687 3.661575 6 7 8 9 10 6 C 0.000000 7 C 1.531842 0.000000 8 C 2.430128 1.521833 0.000000 9 O 3.605035 2.445445 1.203939 0.000000 10 H 2.207890 1.090831 2.134614 2.769624 0.000000 11 H 2.207874 1.090819 2.134756 2.769679 1.754464 12 H 1.090817 2.208009 3.193166 4.323478 2.405694 13 H 1.090838 2.207807 3.192346 4.322589 2.977570 14 C 5.922743 5.922496 4.599242 4.626730 6.349822 15 C 6.489055 6.489134 5.113109 5.077332 7.080554 16 C 5.923099 5.923416 4.599948 4.627679 6.675530 17 C 4.587251 4.587624 3.346020 3.562319 5.403438 18 H 4.433776 4.434505 3.380958 3.663051 5.378164 19 H 6.686921 6.687419 5.404845 5.384166 7.507527 20 H 7.565839 7.565950 6.172597 6.063943 8.142806 21 H 6.686312 6.685937 5.403754 5.382713 6.986495 22 H 4.432813 4.432052 3.378893 3.660471 4.624883 11 12 13 14 15 11 H 0.000000 12 H 2.977178 0.000000 13 H 2.405375 1.754473 0.000000 14 C 6.675483 6.350998 6.675190 0.000000 15 C 7.081747 7.081157 7.080860 1.391045 0.000000 16 C 6.352151 6.675674 6.350815 2.409487 1.391048 17 C 4.997062 5.403465 4.995648 2.783747 2.409475 18 H 4.628893 5.377578 4.626843 3.866499 3.395316 19 H 6.989621 7.507341 6.987945 3.392180 2.150112 20 H 8.144078 8.143368 8.143131 2.148297 1.083292 21 H 7.506800 6.987929 7.506766 1.083103 2.150135 22 H 5.376085 4.626931 5.376676 2.154518 3.395283 16 17 18 19 20 16 C 0.000000 17 C 1.389799 0.000000 18 H 2.154497 1.082806 0.000000 19 H 1.083108 2.144130 2.480075 0.000000 20 H 2.148311 3.390709 4.291221 2.477117 0.000000 21 H 3.392195 3.866848 4.949589 4.288804 2.477140 22 H 3.866390 3.391268 4.277877 4.949485 4.291214 21 22 21 H 0.000000 22 H 2.480143 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197973 0.5773738 0.5031124 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5029826026 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.24D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000502 0.001328 0.000870 Rot= 1.000000 -0.000273 -0.000005 -0.000209 Ang= -0.04 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. SCF Done: E(RB3LYP) = -591.892652437 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004197 -0.000012626 -0.000017326 2 6 0.000010710 -0.000015588 0.000041353 3 7 -0.000009117 0.000035449 -0.000059303 4 6 0.000003918 -0.000023941 0.000044998 5 8 0.000016821 0.000021528 -0.000016662 6 6 -0.000023469 0.000018848 -0.000021084 7 6 -0.000007604 -0.000004228 0.000004176 8 6 -0.000009436 -0.000055643 0.000047484 9 8 0.000023974 0.000032127 -0.000015227 10 1 0.000005732 0.000003354 -0.000002362 11 1 -0.000000964 -0.000004500 0.000002715 12 1 0.000002491 -0.000006649 0.000004348 13 1 0.000005333 -0.000000602 -0.000003806 14 6 -0.000011200 0.000017941 -0.000000953 15 6 0.000011054 -0.000011007 0.000020784 16 6 -0.000013187 0.000012465 -0.000023049 17 6 -0.000003423 0.000001976 -0.000021051 18 1 0.000005743 -0.000009828 0.000007526 19 1 0.000004418 -0.000001235 0.000002071 20 1 -0.000005433 0.000001282 -0.000000882 21 1 0.000002752 -0.000004840 0.000005783 22 1 -0.000004914 0.000005716 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059303 RMS 0.000018570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042540 RMS 0.000009350 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 16 out of 61 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= -7.29D-07 DEPred=-7.09D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.17D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00434 0.00837 0.01855 0.02016 Eigenvalues --- 0.02125 0.02201 0.02222 0.02280 0.02294 Eigenvalues --- 0.02520 0.02607 0.02656 0.03536 0.03817 Eigenvalues --- 0.04829 0.05190 0.05646 0.08332 0.08657 Eigenvalues --- 0.09059 0.10652 0.14841 0.15368 0.15598 Eigenvalues --- 0.15977 0.15989 0.19050 0.21070 0.21660 Eigenvalues --- 0.22276 0.22931 0.23967 0.25046 0.26283 Eigenvalues --- 0.26602 0.28701 0.29212 0.30973 0.34539 Eigenvalues --- 0.34676 0.34684 0.34724 0.35269 0.35592 Eigenvalues --- 0.35610 0.35635 0.35843 0.36258 0.40577 Eigenvalues --- 0.41008 0.43178 0.45403 0.46768 0.47622 Eigenvalues --- 0.47758 0.48024 0.98684 1.018971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.91010973D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01085 -0.01085 Iteration 1 RMS(Cart)= 0.00016226 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00001 0.00000 0.00003 0.00003 2.62537 R2 2.62634 0.00000 -0.00000 0.00001 0.00001 2.62634 R3 2.04624 -0.00001 -0.00000 -0.00001 -0.00001 2.04622 R4 2.71024 -0.00000 -0.00000 -0.00003 -0.00003 2.71021 R5 2.62536 -0.00000 -0.00000 0.00000 0.00000 2.62536 R6 2.64938 0.00001 -0.00000 -0.00003 -0.00003 2.64934 R7 2.64912 0.00004 0.00000 0.00014 0.00014 2.64926 R8 2.27499 0.00003 0.00000 0.00004 0.00004 2.27503 R9 2.87592 -0.00002 -0.00000 -0.00007 -0.00007 2.87585 R10 2.89476 0.00000 -0.00000 0.00001 0.00001 2.89477 R11 2.06135 0.00000 0.00000 0.00000 0.00001 2.06135 R12 2.06138 -0.00000 -0.00000 -0.00001 -0.00001 2.06138 R13 2.87585 -0.00001 -0.00000 -0.00003 -0.00004 2.87581 R14 2.06137 0.00000 -0.00000 0.00000 0.00000 2.06137 R15 2.06135 0.00000 0.00000 0.00001 0.00001 2.06136 R16 2.27511 -0.00004 -0.00000 -0.00005 -0.00005 2.27507 R17 2.62870 -0.00001 -0.00000 -0.00002 -0.00002 2.62867 R18 2.04677 -0.00000 -0.00000 -0.00000 -0.00001 2.04676 R19 2.62870 -0.00001 -0.00000 -0.00003 -0.00003 2.62867 R20 2.04712 0.00001 0.00000 0.00002 0.00002 2.04714 R21 2.62634 0.00001 0.00000 0.00001 0.00001 2.62635 R22 2.04678 -0.00000 -0.00000 -0.00001 -0.00001 2.04676 R23 2.04621 0.00000 0.00000 0.00000 0.00000 2.04621 A1 2.08686 -0.00000 0.00000 -0.00001 -0.00001 2.08685 A2 2.08922 0.00000 0.00000 0.00001 0.00001 2.08923 A3 2.10710 0.00000 -0.00000 -0.00000 -0.00000 2.10710 A4 2.08848 0.00002 0.00000 0.00008 0.00008 2.08856 A5 2.10606 -0.00001 -0.00000 -0.00005 -0.00006 2.10601 A6 2.08864 -0.00001 -0.00000 -0.00002 -0.00002 2.08862 A7 2.15202 0.00004 0.00000 0.00013 0.00013 2.15215 A8 2.15237 -0.00002 -0.00000 -0.00008 -0.00008 2.15228 A9 1.97879 -0.00001 -0.00000 -0.00005 -0.00005 1.97875 A10 2.18083 0.00002 0.00000 0.00007 0.00007 2.18090 A11 1.88236 0.00001 0.00000 0.00003 0.00003 1.88239 A12 2.21999 -0.00002 -0.00000 -0.00009 -0.00010 2.21990 A13 1.84057 0.00001 0.00000 0.00003 0.00003 1.84060 A14 1.89296 0.00000 -0.00000 -0.00000 -0.00000 1.89295 A15 1.89285 -0.00000 0.00000 0.00004 0.00004 1.89289 A16 1.98300 -0.00001 -0.00001 -0.00011 -0.00011 1.98289 A17 1.98269 0.00000 0.00001 0.00007 0.00008 1.98277 A18 1.86864 0.00000 -0.00000 -0.00002 -0.00002 1.86861 A19 1.84066 -0.00000 0.00000 -0.00002 -0.00002 1.84064 A20 1.98282 -0.00000 -0.00000 -0.00005 -0.00006 1.98276 A21 1.98281 0.00000 0.00000 0.00007 0.00007 1.98288 A22 1.89279 0.00000 0.00000 0.00006 0.00006 1.89285 A23 1.89300 -0.00000 -0.00000 -0.00003 -0.00004 1.89296 A24 1.86863 -0.00000 -0.00000 -0.00002 -0.00002 1.86861 A25 1.88239 0.00000 -0.00000 0.00000 0.00000 1.88240 A26 2.18098 -0.00000 0.00000 -0.00002 -0.00002 2.18096 A27 2.21981 0.00000 -0.00000 0.00002 0.00002 2.21983 A28 2.09601 0.00001 -0.00000 0.00003 0.00003 2.09604 A29 2.08959 -0.00001 -0.00000 -0.00006 -0.00007 2.08953 A30 2.09758 0.00000 0.00000 0.00003 0.00003 2.09762 A31 2.09457 0.00000 0.00000 0.00000 0.00000 2.09458 A32 2.09430 0.00000 -0.00000 0.00001 0.00001 2.09431 A33 2.09432 -0.00000 -0.00000 -0.00001 -0.00001 2.09430 A34 2.09611 -0.00001 -0.00000 -0.00004 -0.00004 2.09607 A35 2.09754 0.00001 0.00000 0.00005 0.00005 2.09758 A36 2.08954 -0.00000 -0.00000 -0.00001 -0.00001 2.08953 A37 2.08676 0.00001 0.00000 0.00006 0.00007 2.08682 A38 2.08934 -0.00002 -0.00000 -0.00010 -0.00011 2.08924 A39 2.10709 0.00000 0.00000 0.00004 0.00004 2.10713 D1 -3.14155 -0.00000 0.00002 -0.00012 -0.00010 3.14154 D2 0.00018 -0.00000 0.00000 -0.00022 -0.00022 -0.00004 D3 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D4 -3.14142 -0.00000 -0.00002 -0.00011 -0.00012 -3.14154 D5 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D6 3.14137 0.00001 -0.00000 0.00025 0.00024 -3.14157 D7 3.14155 -0.00000 0.00002 -0.00002 -0.00000 3.14155 D8 -0.00022 0.00000 0.00002 0.00013 0.00014 -0.00007 D9 1.57080 0.00001 -0.00000 0.00000 -0.00000 1.57080 D10 -1.56963 0.00000 0.00004 -0.00008 -0.00004 -1.56967 D11 -1.57093 0.00001 0.00002 0.00010 0.00012 -1.57081 D12 1.57183 0.00000 0.00006 0.00002 0.00008 1.57191 D13 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D14 -3.14148 -0.00000 0.00001 -0.00008 -0.00007 -3.14155 D15 -3.14156 -0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D16 0.00025 -0.00000 -0.00001 -0.00019 -0.00020 0.00005 D17 0.00047 -0.00001 0.00003 -0.00015 -0.00011 0.00036 D18 -3.14120 -0.00000 0.00003 -0.00012 -0.00009 -3.14130 D19 3.14100 -0.00000 -0.00001 -0.00007 -0.00008 3.14093 D20 -0.00067 -0.00000 -0.00001 -0.00005 -0.00006 -0.00073 D21 3.14075 0.00000 -0.00002 0.00017 0.00015 3.14089 D22 -0.00068 0.00000 -0.00003 0.00011 0.00008 -0.00061 D23 0.00021 0.00000 0.00002 0.00009 0.00011 0.00032 D24 -3.14122 -0.00000 0.00001 0.00003 0.00004 -3.14118 D25 0.00083 0.00000 0.00000 -0.00002 -0.00002 0.00081 D26 2.13082 -0.00000 -0.00001 -0.00013 -0.00013 2.13068 D27 -2.12874 -0.00000 -0.00001 -0.00014 -0.00014 -2.12888 D28 -3.14085 0.00000 -0.00000 0.00001 0.00000 -3.14085 D29 -1.01086 -0.00000 -0.00001 -0.00011 -0.00011 -1.01097 D30 1.01277 -0.00000 -0.00001 -0.00012 -0.00013 1.01265 D31 -0.00069 -0.00000 0.00001 0.00007 0.00008 -0.00061 D32 2.06988 0.00000 0.00001 0.00010 0.00011 2.06999 D33 -2.07149 0.00000 0.00001 0.00008 0.00009 -2.07140 D34 -2.07149 -0.00000 0.00001 0.00011 0.00012 -2.07137 D35 -0.00093 -0.00000 0.00001 0.00014 0.00015 -0.00077 D36 2.14089 -0.00000 0.00001 0.00013 0.00014 2.14103 D37 2.06981 0.00000 0.00001 0.00017 0.00019 2.07000 D38 -2.14281 0.00000 0.00002 0.00020 0.00022 -2.14259 D39 -0.00100 0.00000 0.00002 0.00019 0.00021 -0.00079 D40 0.00032 -0.00000 -0.00002 -0.00010 -0.00011 0.00021 D41 -3.14144 0.00000 -0.00001 -0.00003 -0.00004 -3.14148 D42 -2.12942 0.00000 -0.00001 -0.00005 -0.00007 -2.12948 D43 1.01201 0.00000 -0.00001 0.00001 0.00000 1.01201 D44 2.13016 0.00000 -0.00001 -0.00004 -0.00006 2.13010 D45 -1.01160 0.00000 -0.00001 0.00002 0.00001 -1.01159 D46 -0.00016 0.00000 -0.00001 0.00015 0.00014 -0.00002 D47 3.14153 0.00000 -0.00000 0.00003 0.00003 3.14156 D48 -3.14158 0.00000 -0.00001 -0.00000 -0.00001 -3.14159 D49 0.00011 -0.00000 0.00000 -0.00012 -0.00012 -0.00001 D50 0.00024 -0.00001 0.00001 -0.00027 -0.00026 -0.00002 D51 -3.14153 -0.00000 -0.00000 -0.00003 -0.00003 -3.14156 D52 -3.14145 -0.00000 0.00000 -0.00015 -0.00015 3.14159 D53 -0.00003 0.00000 -0.00001 0.00009 0.00007 0.00004 D54 -0.00011 0.00000 -0.00001 0.00014 0.00014 0.00003 D55 3.14127 0.00001 -0.00002 0.00033 0.00031 3.14158 D56 -3.14153 -0.00000 0.00001 -0.00010 -0.00009 3.14157 D57 -0.00015 0.00000 -0.00000 0.00009 0.00009 -0.00006 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.453756D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4342 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.402 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4019 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5219 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5218 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2039 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5685 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7034 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7281 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6613 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6684 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6703 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3018 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3216 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3765 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9525 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8514 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1961 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4567 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4583 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4521 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6177 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.5998 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0649 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4621 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.607 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6064 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.449 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4607 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0645 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8532 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.961 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1857 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.0924 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.7249 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1827 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0102 -DE/DX = 0.0 ! ! A32 A(14,15,20) 119.9944 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.9955 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.0982 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1799 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7219 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5624 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7104 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7273 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0026 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) 0.0105 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 0.0022 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) -179.9899 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) -0.003 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -180.0128 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9974 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.0123 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 90.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -89.9332 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -90.0077 -DE/DX = 0.0 ! ! D12 D(17,2,3,8) 90.059 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) -0.0058 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) -179.9936 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) -179.9979 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) 0.0144 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.027 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -179.9776 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 179.9663 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) -0.0383 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.9516 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -0.0391 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0123 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.9784 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.0473 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.0869 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.9678 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.9574 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.9177 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.0275 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.0393 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.5953 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.6878 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.6876 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.0531 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.6638 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.5916 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.7739 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.057 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0185 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.9911 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.0065 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.9839 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.0492 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.9604 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.009 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.9965 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9992 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0062 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0137 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.9965 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 180.0082 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.002 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.0063 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.9813 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 180.0039 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.0085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01693656 RMS(Int)= 0.00737633 Iteration 2 RMS(Cart)= 0.00015660 RMS(Int)= 0.00737568 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00737568 Iteration 1 RMS(Cart)= 0.01001524 RMS(Int)= 0.00435436 Iteration 2 RMS(Cart)= 0.00591852 RMS(Int)= 0.00485233 Iteration 3 RMS(Cart)= 0.00349582 RMS(Int)= 0.00552779 Iteration 4 RMS(Cart)= 0.00206427 RMS(Int)= 0.00601628 Iteration 5 RMS(Cart)= 0.00121876 RMS(Int)= 0.00632829 Iteration 6 RMS(Cart)= 0.00071950 RMS(Int)= 0.00651944 Iteration 7 RMS(Cart)= 0.00042474 RMS(Int)= 0.00663446 Iteration 8 RMS(Cart)= 0.00025073 RMS(Int)= 0.00670309 Iteration 9 RMS(Cart)= 0.00014801 RMS(Int)= 0.00674384 Iteration 10 RMS(Cart)= 0.00008737 RMS(Int)= 0.00676798 Iteration 11 RMS(Cart)= 0.00005157 RMS(Int)= 0.00678226 Iteration 12 RMS(Cart)= 0.00003044 RMS(Int)= 0.00679069 Iteration 13 RMS(Cart)= 0.00001797 RMS(Int)= 0.00679568 Iteration 14 RMS(Cart)= 0.00001061 RMS(Int)= 0.00679862 Iteration 15 RMS(Cart)= 0.00000626 RMS(Int)= 0.00680036 Iteration 16 RMS(Cart)= 0.00000370 RMS(Int)= 0.00680138 Iteration 17 RMS(Cart)= 0.00000218 RMS(Int)= 0.00680199 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00680235 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00680256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180980 -0.864673 0.305043 2 6 0 0.015086 0.009530 1.367094 3 7 0 1.259556 -0.007218 2.079772 4 6 0 2.318266 0.868831 1.800979 5 8 0 2.312978 1.702826 0.932683 6 6 0 3.444262 0.566679 2.779114 7 6 0 2.922261 -0.569440 3.664134 8 6 0 1.519540 -0.868299 3.155231 9 8 0 0.751685 -1.692584 3.580046 10 1 0 3.513586 -1.484087 3.603227 11 1 0 2.857034 -0.300084 4.719205 12 1 0 4.337065 0.307589 2.208326 13 1 0 3.672709 1.477123 3.334987 14 6 0 -1.396643 -0.864340 -0.368558 15 6 0 -2.412169 0.000667 0.025570 16 6 0 -2.213398 0.863945 1.098029 17 6 0 -0.999358 0.866992 1.774554 18 1 0 -0.835270 1.531647 2.613518 19 1 0 -3.004151 1.534719 1.410951 20 1 0 -3.359500 -0.001164 -0.499903 21 1 0 -1.550225 -1.541741 -1.199695 22 1 0 0.614870 -1.536917 0.009608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389469 0.000000 3 N 2.441319 1.434189 0.000000 4 C 3.389556 2.496255 1.402160 0.000000 5 O 3.633979 2.887259 2.312954 1.203957 0.000000 6 C 4.616512 3.750129 2.364610 1.521813 2.445392 7 C 4.582659 3.750102 2.364505 2.429975 3.604891 8 C 3.318938 2.496277 1.402021 2.342985 3.489977 9 O 3.504418 2.887374 2.312837 3.490001 4.579844 10 H 4.991143 4.412560 3.095595 3.195796 4.327779 11 H 5.388239 4.405585 3.099083 3.189464 4.318031 12 H 5.040775 4.413163 3.096238 2.134590 2.769635 13 H 5.432816 4.405069 3.098732 2.134881 2.769634 14 C 1.389811 2.401899 3.712732 4.638030 4.695195 15 C 2.409382 2.773325 4.207300 5.126675 5.103647 16 C 2.783463 2.401783 3.712702 4.585863 4.606423 17 C 2.414097 1.389374 2.441330 3.317729 3.518371 18 H 3.391091 2.143249 2.653542 3.323302 3.572950 19 H 3.866575 3.382886 4.583022 5.378071 5.341241 20 H 3.390659 3.856633 5.290599 6.187727 6.093676 21 H 2.144176 3.383053 4.583071 5.457117 5.477097 22 H 1.082853 2.143363 2.653522 3.449375 3.772475 6 7 8 9 10 6 C 0.000000 7 C 1.531833 0.000000 8 C 2.430058 1.521816 0.000000 9 O 3.604960 2.445389 1.203959 0.000000 10 H 2.211246 1.090850 2.134505 2.769857 0.000000 11 H 2.204557 1.090863 2.134894 2.769338 1.754517 12 H 1.090882 2.211386 3.196527 4.328656 2.415361 13 H 1.090912 2.204524 3.188958 4.317346 2.977589 14 C 5.948952 5.916292 4.573973 4.570862 6.345827 15 C 6.496165 6.482308 5.099825 5.050878 7.079455 16 C 5.909614 5.917303 4.600823 4.635511 6.677396 17 C 4.565643 4.583988 3.355943 3.588507 5.407243 18 H 4.390101 4.431410 3.405631 3.721326 5.383932 19 H 6.662658 6.680320 5.411173 5.406178 7.510004 20 H 7.574007 7.557953 6.157675 6.033964 8.140887 21 H 6.724676 6.678723 5.370509 5.307303 6.979510 22 H 4.483385 4.428953 3.340721 3.576447 4.617298 11 12 13 14 15 11 H 0.000000 12 H 2.977293 0.000000 13 H 2.395799 1.754577 0.000000 14 C 6.655636 6.394463 6.700524 0.000000 15 C 7.062942 7.100055 7.082224 1.390995 0.000000 16 C 6.338545 6.667147 6.326628 2.409343 1.391017 17 C 4.990470 5.383168 4.963408 2.783572 2.409460 18 H 4.628419 5.330623 4.565673 3.866351 3.395288 19 H 6.975997 7.485660 6.948791 3.392081 2.150125 20 H 8.122421 8.164982 8.145162 2.148285 1.083310 21 H 7.483250 7.049455 7.546915 1.083166 2.150173 22 H 5.360724 4.700138 5.430742 2.154427 3.395200 16 17 18 19 20 16 C 0.000000 17 C 1.389816 0.000000 18 H 2.154476 1.082844 0.000000 19 H 1.083120 2.144123 2.479964 0.000000 20 H 2.148336 3.390740 4.291227 2.477210 0.000000 21 H 3.392147 3.866731 4.949492 4.288820 2.477208 22 H 3.866251 3.391097 4.277772 4.949345 4.291125 21 22 21 H 0.000000 22 H 2.479934 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6198845 0.5777117 0.5027633 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5003733617 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.27D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005828 0.031914 -0.009177 Rot= 0.999980 -0.005592 0.000093 -0.002808 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892594132 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548533 0.000810559 -0.000655648 2 6 -0.001169461 -0.002856954 0.001706305 3 7 0.000116880 0.001832878 0.000027707 4 6 0.000159503 -0.000364963 -0.000272208 5 8 -0.000090041 0.000053113 0.000123857 6 6 -0.000038457 0.000152748 0.000073733 7 6 -0.000077205 0.000159512 0.000102355 8 6 -0.000040106 -0.000614930 -0.000293826 9 8 0.000089143 0.000141924 0.000044196 10 1 0.000185502 0.000164400 -0.000193965 11 1 -0.000138569 -0.000292906 0.000048475 12 1 -0.000043962 -0.000261494 0.000168398 13 1 0.000073182 0.000114451 -0.000270622 14 6 -0.000000016 -0.000000677 -0.000024629 15 6 -0.000058389 -0.000116163 0.000061853 16 6 0.000095729 0.000122401 -0.000047006 17 6 0.000386190 0.000836396 -0.000627716 18 1 -0.000009477 0.000064908 -0.000061565 19 1 0.000008214 -0.000017755 0.000015332 20 1 0.000012931 0.000025748 -0.000010097 21 1 -0.000003165 0.000003417 0.000058641 22 1 -0.000006959 0.000043386 0.000026433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856954 RMS 0.000546797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726081 RMS 0.000170163 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00437 0.00838 0.01859 0.02016 Eigenvalues --- 0.02126 0.02201 0.02222 0.02280 0.02295 Eigenvalues --- 0.02521 0.02607 0.02655 0.03537 0.03818 Eigenvalues --- 0.04830 0.05188 0.05646 0.08333 0.08654 Eigenvalues --- 0.09063 0.10650 0.14841 0.15368 0.15597 Eigenvalues --- 0.15977 0.15989 0.19040 0.21069 0.21650 Eigenvalues --- 0.22271 0.22929 0.23927 0.25041 0.26255 Eigenvalues --- 0.26599 0.28701 0.29212 0.30969 0.34537 Eigenvalues --- 0.34676 0.34684 0.34724 0.35265 0.35591 Eigenvalues --- 0.35610 0.35635 0.35842 0.36255 0.40573 Eigenvalues --- 0.41002 0.43174 0.45391 0.46763 0.47622 Eigenvalues --- 0.47753 0.48019 0.98684 1.018971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14160888D-04 EMin= 6.39410434D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03757239 RMS(Int)= 0.00047715 Iteration 2 RMS(Cart)= 0.00079996 RMS(Int)= 0.00009354 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00009354 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62572 -0.00017 0.00000 -0.00017 -0.00014 2.62558 R2 2.62636 -0.00000 0.00000 -0.00002 -0.00002 2.62634 R3 2.04630 -0.00004 0.00000 -0.00014 -0.00014 2.04615 R4 2.71022 -0.00006 0.00000 -0.00035 -0.00035 2.70988 R5 2.62554 0.00003 0.00000 -0.00019 -0.00016 2.62537 R6 2.64970 -0.00013 0.00000 -0.00077 -0.00072 2.64898 R7 2.64944 0.00005 0.00000 0.00058 0.00063 2.65006 R8 2.27515 -0.00005 0.00000 0.00018 0.00018 2.27532 R9 2.87581 -0.00004 0.00000 -0.00032 -0.00034 2.87547 R10 2.89474 0.00001 0.00000 0.00013 0.00006 2.89481 R11 2.06147 -0.00006 0.00000 -0.00011 -0.00011 2.06136 R12 2.06153 -0.00003 0.00000 -0.00015 -0.00015 2.06137 R13 2.87582 -0.00001 0.00000 -0.00017 -0.00019 2.87562 R14 2.06141 -0.00003 0.00000 -0.00006 -0.00006 2.06135 R15 2.06143 -0.00002 0.00000 0.00001 0.00001 2.06144 R16 2.27515 -0.00014 0.00000 -0.00038 -0.00038 2.27477 R17 2.62860 0.00002 0.00000 -0.00002 -0.00004 2.62855 R18 2.04689 -0.00005 0.00000 -0.00016 -0.00016 2.04672 R19 2.62864 0.00003 0.00000 -0.00019 -0.00021 2.62843 R20 2.04716 -0.00001 0.00000 0.00009 0.00009 2.04725 R21 2.62637 -0.00007 0.00000 0.00008 0.00009 2.62646 R22 2.04680 -0.00001 0.00000 -0.00012 -0.00012 2.04668 R23 2.04628 -0.00001 0.00000 -0.00005 -0.00005 2.04623 A1 2.08718 -0.00005 0.00000 -0.00050 -0.00047 2.08671 A2 2.08912 -0.00001 0.00000 0.00040 0.00037 2.08949 A3 2.10689 0.00006 0.00000 0.00012 0.00010 2.10698 A4 2.08854 -0.00011 0.00000 0.00090 0.00057 2.08911 A5 2.10531 0.00012 0.00000 0.00058 0.00035 2.10567 A6 2.08867 0.00001 0.00000 0.00005 -0.00028 2.08839 A7 2.15205 0.00008 0.00000 0.00129 0.00075 2.15280 A8 2.15227 -0.00015 0.00000 0.00003 -0.00052 2.15175 A9 1.97820 0.00008 0.00000 0.00064 0.00027 1.97848 A10 2.18081 -0.00004 0.00000 0.00060 0.00057 2.18138 A11 1.88265 -0.00000 0.00000 -0.00016 -0.00009 1.88255 A12 2.21973 0.00004 0.00000 -0.00044 -0.00047 2.21925 A13 1.84052 -0.00002 0.00000 0.00033 0.00027 1.84079 A14 1.89273 0.00016 0.00000 -0.00012 -0.00011 1.89262 A15 1.89310 -0.00014 0.00000 0.00035 0.00035 1.89345 A16 1.98782 -0.00028 0.00000 -0.00561 -0.00560 1.98222 A17 1.97789 0.00028 0.00000 0.00530 0.00532 1.98321 A18 1.86862 -0.00000 0.00000 -0.00019 -0.00019 1.86843 A19 1.84061 0.00004 0.00000 -0.00005 -0.00012 1.84049 A20 1.98765 -0.00030 0.00000 -0.00511 -0.00508 1.98257 A21 1.97799 0.00029 0.00000 0.00520 0.00522 1.98321 A22 1.89265 0.00015 0.00000 0.00079 0.00080 1.89345 A23 1.89316 -0.00018 0.00000 -0.00063 -0.00061 1.89255 A24 1.86863 0.00000 0.00000 -0.00018 -0.00019 1.86844 A25 1.88265 -0.00010 0.00000 -0.00029 -0.00024 1.88241 A26 2.18082 0.00011 0.00000 -0.00002 -0.00005 2.18077 A27 2.21971 -0.00001 0.00000 0.00032 0.00029 2.22000 A28 2.09603 -0.00000 0.00000 0.00032 0.00030 2.09633 A29 2.08952 -0.00000 0.00000 -0.00051 -0.00050 2.08902 A30 2.09764 0.00000 0.00000 0.00019 0.00020 2.09784 A31 2.09447 0.00000 0.00000 0.00017 0.00013 2.09460 A32 2.09433 0.00001 0.00000 0.00001 0.00003 2.09435 A33 2.09438 -0.00001 0.00000 -0.00016 -0.00015 2.09423 A34 2.09611 -0.00001 0.00000 -0.00033 -0.00034 2.09577 A35 2.09759 0.00001 0.00000 0.00036 0.00036 2.09795 A36 2.08949 -0.00001 0.00000 -0.00003 -0.00002 2.08946 A37 2.08713 -0.00006 0.00000 0.00012 0.00016 2.08729 A38 2.08908 0.00007 0.00000 -0.00067 -0.00069 2.08839 A39 2.10698 -0.00001 0.00000 0.00055 0.00053 2.10751 D1 3.12077 0.00037 0.00000 0.02157 0.02159 -3.14083 D2 0.01841 -0.00043 0.00000 -0.02391 -0.02391 -0.00550 D3 -0.02321 0.00047 0.00000 0.02842 0.02843 0.00521 D4 -3.12557 -0.00034 0.00000 -0.01707 -0.01707 3.14054 D5 -0.00727 0.00019 0.00000 0.01159 0.01159 0.00433 D6 3.13671 0.00014 0.00000 0.00893 0.00893 -3.13755 D7 3.13674 0.00009 0.00000 0.00468 0.00468 3.14142 D8 -0.00247 0.00005 0.00000 0.00202 0.00202 -0.00045 D9 1.67551 -0.00046 0.00000 0.00000 0.00000 1.67552 D10 -1.50773 -0.00007 0.00000 0.06177 0.06177 -1.44596 D11 -1.50494 0.00033 0.00000 0.04506 0.04506 -1.45988 D12 1.59500 0.00073 0.00000 0.10683 0.10683 1.70183 D13 -0.01844 0.00039 0.00000 0.02067 0.02067 0.00223 D14 3.12566 0.00038 0.00000 0.01941 0.01941 -3.13811 D15 -3.12080 -0.00041 0.00000 -0.02484 -0.02483 3.13756 D16 0.02331 -0.00042 0.00000 -0.02610 -0.02609 -0.00278 D17 -0.02420 0.00019 0.00000 0.03383 0.03385 0.00965 D18 3.11975 0.00015 0.00000 0.03056 0.03059 -3.13285 D19 -3.12788 -0.00017 0.00000 -0.02237 -0.02237 3.13293 D20 0.01607 -0.00020 0.00000 -0.02564 -0.02564 -0.00957 D21 -3.12015 -0.00016 0.00000 -0.02895 -0.02892 3.13411 D22 0.02395 -0.00016 0.00000 -0.03162 -0.03160 -0.00765 D23 -0.01647 0.00020 0.00000 0.02729 0.02729 0.01083 D24 3.12763 0.00020 0.00000 0.02462 0.02462 -3.13094 D25 -0.00876 0.00012 0.00000 0.01299 0.01299 0.00423 D26 2.12679 -0.00013 0.00000 0.00646 0.00646 2.13324 D27 -2.13277 -0.00013 0.00000 0.00636 0.00636 -2.12641 D28 3.13526 0.00008 0.00000 0.00963 0.00963 -3.13830 D29 -1.01238 -0.00017 0.00000 0.00310 0.00310 -1.00928 D30 1.01125 -0.00016 0.00000 0.00299 0.00300 1.01425 D31 -0.00061 -0.00000 0.00000 0.00250 0.00250 0.00189 D32 2.07243 0.00003 0.00000 0.00058 0.00058 2.07301 D33 -2.06893 0.00003 0.00000 0.00045 0.00045 -2.06848 D34 -2.07379 -0.00003 0.00000 0.00558 0.00558 -2.06821 D35 -0.00075 0.00000 0.00000 0.00366 0.00366 0.00290 D36 2.14107 0.00000 0.00000 0.00352 0.00353 2.14460 D37 2.06752 -0.00003 0.00000 0.00605 0.00604 2.07357 D38 -2.14262 0.00000 0.00000 0.00413 0.00412 -2.13850 D39 -0.00080 0.00000 0.00000 0.00399 0.00399 0.00320 D40 0.00978 -0.00011 0.00000 -0.01719 -0.01718 -0.00740 D41 -3.13439 -0.00011 0.00000 -0.01444 -0.01443 3.13437 D42 -2.12557 0.00014 0.00000 -0.01154 -0.01153 -2.13710 D43 1.01344 0.00015 0.00000 -0.00879 -0.00878 1.00466 D44 2.13399 0.00016 0.00000 -0.01141 -0.01141 2.12258 D45 -1.01018 0.00016 0.00000 -0.00866 -0.00866 -1.01884 D46 -0.00367 0.00009 0.00000 0.00376 0.00375 0.00008 D47 -3.14041 -0.00005 0.00000 -0.00244 -0.00244 3.14033 D48 3.13553 0.00014 0.00000 0.00643 0.00643 -3.14123 D49 -0.00122 -0.00000 0.00000 0.00023 0.00023 -0.00098 D50 0.00363 -0.00013 0.00000 -0.00702 -0.00702 -0.00339 D51 -3.13550 -0.00014 0.00000 -0.00743 -0.00743 3.14026 D52 3.14038 0.00001 0.00000 -0.00082 -0.00083 3.13955 D53 0.00125 -0.00000 0.00000 -0.00124 -0.00124 0.00001 D54 0.00734 -0.00011 0.00000 -0.00511 -0.00510 0.00224 D55 -3.13680 -0.00010 0.00000 -0.00384 -0.00383 -3.14063 D56 -3.13671 -0.00010 0.00000 -0.00469 -0.00469 -3.14140 D57 0.00235 -0.00009 0.00000 -0.00343 -0.00342 -0.00108 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.116466 0.001800 NO RMS Displacement 0.037687 0.001200 NO Predicted change in Energy=-1.103520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189528 -0.882705 0.343582 2 6 0 -0.002588 0.002575 1.397977 3 7 0 1.241104 0.004705 2.111836 4 6 0 2.291548 0.888126 1.827012 5 8 0 2.267559 1.736775 0.973223 6 6 0 3.435501 0.575928 2.780570 7 6 0 2.940317 -0.587140 3.645831 8 6 0 1.534977 -0.892723 3.148588 9 8 0 0.788697 -1.745452 3.554732 10 1 0 3.544796 -1.490174 3.550867 11 1 0 2.885883 -0.348931 4.708978 12 1 0 4.320551 0.334596 2.190366 13 1 0 3.666756 1.477062 3.350123 14 6 0 -1.395680 -0.881693 -0.346880 15 6 0 -2.405512 0.004252 0.013870 16 6 0 -2.209312 0.891294 1.067092 17 6 0 -1.006212 0.891186 1.762984 18 1 0 -0.842135 1.576398 2.585213 19 1 0 -2.993024 1.583299 1.349818 20 1 0 -3.344563 0.004267 -0.526364 21 1 0 -1.545104 -1.573474 -1.166741 22 1 0 0.603171 -1.568171 0.071239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389394 0.000000 3 N 2.441501 1.434004 0.000000 4 C 3.390007 2.496263 1.401781 0.000000 5 O 3.646286 2.888153 2.313032 1.204050 0.000000 6 C 4.605145 3.749767 2.364081 1.521634 2.445027 7 C 4.559401 3.749840 2.364476 2.430106 3.604999 8 C 3.292731 2.496058 1.402353 2.343157 3.490437 9 O 3.465940 2.886749 2.312935 3.489887 4.580079 10 H 4.959927 4.409894 3.100399 3.193528 4.323053 11 H 5.366540 4.407896 3.094431 3.192064 4.323003 12 H 5.023271 4.407680 3.098062 2.134309 2.768090 13 H 5.429431 4.410110 3.095961 2.134926 2.770353 14 C 1.389798 2.401491 3.712629 4.631815 4.692372 15 C 2.409561 2.773049 4.207050 5.111858 5.075390 16 C 2.783894 2.401861 3.712532 4.564562 4.556975 17 C 2.414200 1.389288 2.440896 3.298383 3.472221 18 H 3.390869 2.142729 2.652204 3.296749 3.506341 19 H 3.866947 3.382856 4.582627 5.351419 5.276278 20 H 3.390836 3.856409 5.290410 6.171331 6.061869 21 H 2.143787 3.382464 4.582867 5.453615 5.483939 22 H 1.082777 2.143460 2.654229 3.459298 3.808730 6 7 8 9 10 6 C 0.000000 7 C 1.531865 0.000000 8 C 2.429890 1.521713 0.000000 9 O 3.604678 2.445292 1.203758 0.000000 10 H 2.207732 1.090817 2.134982 2.767898 0.000000 11 H 2.208212 1.090866 2.134355 2.771415 1.754373 12 H 1.090823 2.207492 3.191225 4.319963 2.404692 13 H 1.090831 2.208187 3.193896 4.325469 2.976519 14 C 5.936827 5.901641 4.561488 4.554136 6.322261 15 C 6.488365 6.489898 5.114536 5.079580 7.081654 16 C 5.907569 5.945951 4.640586 4.704130 6.704497 17 C 4.567678 4.615805 3.399981 3.658404 5.438665 18 H 4.397417 4.484724 3.473414 3.825475 5.438889 19 H 6.662416 6.722130 5.465259 5.499423 7.552083 20 H 7.565176 7.566815 6.174121 6.066358 8.143736 21 H 6.708772 6.652270 5.345314 5.269583 6.940450 22 H 4.467631 4.382052 3.285509 3.492931 4.557088 11 12 13 14 15 11 H 0.000000 12 H 2.978067 0.000000 13 H 2.406346 1.754342 0.000000 14 C 6.646601 6.371206 6.697746 0.000000 15 C 7.082911 7.077159 7.083233 1.390971 0.000000 16 C 6.384551 6.649117 6.331155 2.409314 1.390904 17 C 5.036385 5.372788 4.969798 2.783219 2.409168 18 H 4.702699 5.324594 4.574390 3.865979 3.395232 19 H 7.041237 7.466871 6.954508 3.392120 2.150190 20 H 8.145674 8.139024 8.145850 2.148322 1.083360 21 H 7.460376 7.022592 7.541307 1.083079 2.150200 22 H 5.310926 4.682962 5.423105 2.154409 3.395287 16 17 18 19 20 16 C 0.000000 17 C 1.389861 0.000000 18 H 2.154816 1.082819 0.000000 19 H 1.083056 2.144097 2.480439 0.000000 20 H 2.148189 3.390520 4.291347 2.477293 0.000000 21 H 3.392088 3.866295 4.949042 4.288911 2.477378 22 H 3.866619 3.391246 4.277532 4.949661 4.291188 21 22 21 H 0.000000 22 H 2.479457 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197555 0.5786970 0.5020387 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5602789009 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006598 0.022224 0.010521 Rot= 0.999985 -0.004661 -0.000099 -0.003025 Ang= -0.64 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892702450 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162362 -0.000292589 0.000309183 2 6 0.000099584 0.000540509 -0.000375208 3 7 0.000024000 -0.000684973 -0.000171056 4 6 -0.000054465 0.000504308 0.000101788 5 8 -0.000058514 -0.000137828 0.000123566 6 6 0.000099731 -0.000092485 0.000039571 7 6 0.000013677 0.000004678 -0.000001121 8 6 0.000088817 0.000226815 -0.000139834 9 8 -0.000094997 -0.000141687 0.000063764 10 1 -0.000024998 -0.000016789 -0.000000240 11 1 0.000012150 0.000038047 -0.000018236 12 1 -0.000003739 0.000022611 -0.000014899 13 1 -0.000028684 0.000002162 0.000018584 14 6 0.000097542 -0.000114748 0.000031058 15 6 -0.000092674 0.000094177 -0.000163856 16 6 0.000101597 -0.000087935 0.000173365 17 6 0.000043329 0.000057108 0.000135187 18 1 -0.000053935 0.000046347 -0.000051377 19 1 -0.000014858 0.000027609 -0.000019945 20 1 0.000033322 -0.000015350 0.000013860 21 1 -0.000021031 0.000028091 -0.000043012 22 1 -0.000003491 -0.000008078 -0.000011143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684973 RMS 0.000162613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366640 RMS 0.000067268 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 17 out of 61 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= -1.08D-04 DEPred=-1.10D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.1548D+00 5.1907D-01 Trust test= 9.82D-01 RLast= 1.73D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00441 0.00826 0.01836 0.02016 Eigenvalues --- 0.02123 0.02202 0.02224 0.02274 0.02296 Eigenvalues --- 0.02521 0.02635 0.02655 0.03538 0.03835 Eigenvalues --- 0.04829 0.05191 0.05647 0.08331 0.08658 Eigenvalues --- 0.09060 0.10693 0.14838 0.15364 0.15596 Eigenvalues --- 0.15977 0.15989 0.19081 0.21072 0.21680 Eigenvalues --- 0.22277 0.22926 0.23984 0.25045 0.26286 Eigenvalues --- 0.26602 0.28701 0.29215 0.30984 0.34540 Eigenvalues --- 0.34676 0.34684 0.34724 0.35269 0.35592 Eigenvalues --- 0.35610 0.35637 0.35844 0.36258 0.40579 Eigenvalues --- 0.41008 0.43177 0.45399 0.46768 0.47624 Eigenvalues --- 0.47756 0.48034 0.98715 1.019021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58855856D-06 EMin= 6.39404639D-04 Quartic linear search produced a step of 0.01199. Iteration 1 RMS(Cart)= 0.00190065 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00001 -0.00000 0.00001 0.00001 2.62558 R2 2.62634 -0.00003 -0.00000 -0.00008 -0.00008 2.62626 R3 2.04615 0.00001 -0.00000 0.00001 0.00000 2.04616 R4 2.70988 -0.00002 -0.00000 -0.00001 -0.00001 2.70986 R5 2.62537 0.00003 -0.00000 0.00005 0.00005 2.62542 R6 2.64898 0.00010 -0.00001 0.00053 0.00052 2.64950 R7 2.65006 -0.00010 0.00001 -0.00044 -0.00043 2.64963 R8 2.27532 -0.00018 0.00000 -0.00026 -0.00026 2.27507 R9 2.87547 0.00005 -0.00000 0.00011 0.00011 2.87558 R10 2.89481 -0.00003 0.00000 -0.00005 -0.00005 2.89475 R11 2.06136 -0.00000 -0.00000 0.00001 0.00001 2.06137 R12 2.06137 0.00001 -0.00000 0.00002 0.00002 2.06139 R13 2.87562 0.00003 -0.00000 0.00009 0.00009 2.87571 R14 2.06135 0.00000 -0.00000 -0.00002 -0.00002 2.06132 R15 2.06144 -0.00001 0.00000 -0.00003 -0.00003 2.06140 R16 2.27477 0.00018 -0.00000 0.00021 0.00021 2.27498 R17 2.62855 0.00006 -0.00000 0.00016 0.00016 2.62871 R18 2.04672 0.00002 -0.00000 0.00006 0.00005 2.04678 R19 2.62843 0.00010 -0.00000 0.00021 0.00021 2.62864 R20 2.04725 -0.00004 0.00000 -0.00012 -0.00012 2.04714 R21 2.62646 -0.00005 0.00000 -0.00012 -0.00011 2.62634 R22 2.04668 0.00002 -0.00000 0.00009 0.00009 2.04677 R23 2.04623 -0.00002 -0.00000 -0.00006 -0.00006 2.04617 A1 2.08671 0.00001 -0.00001 0.00006 0.00005 2.08676 A2 2.08949 0.00001 0.00000 0.00006 0.00006 2.08955 A3 2.10698 -0.00002 0.00000 -0.00011 -0.00011 2.10687 A4 2.08911 -0.00005 0.00001 -0.00019 -0.00019 2.08892 A5 2.10567 0.00007 0.00000 0.00026 0.00026 2.10592 A6 2.08839 -0.00003 -0.00000 -0.00007 -0.00007 2.08832 A7 2.15280 -0.00008 0.00001 -0.00042 -0.00042 2.15238 A8 2.15175 0.00009 -0.00001 0.00047 0.00046 2.15221 A9 1.97848 -0.00001 0.00000 -0.00007 -0.00007 1.97840 A10 2.18138 -0.00007 0.00001 -0.00036 -0.00035 2.18102 A11 1.88255 -0.00000 -0.00000 -0.00000 -0.00000 1.88255 A12 2.21925 0.00007 -0.00001 0.00036 0.00036 2.21961 A13 1.84079 -0.00003 0.00000 -0.00012 -0.00012 1.84067 A14 1.89262 -0.00000 -0.00000 -0.00000 -0.00000 1.89262 A15 1.89345 0.00001 0.00000 -0.00011 -0.00010 1.89335 A16 1.98222 0.00005 -0.00007 0.00040 0.00033 1.98256 A17 1.98321 -0.00003 0.00006 -0.00031 -0.00024 1.98297 A18 1.86843 0.00000 -0.00000 0.00012 0.00012 1.86855 A19 1.84049 0.00003 -0.00000 0.00011 0.00011 1.84059 A20 1.98257 0.00003 -0.00006 0.00034 0.00028 1.98285 A21 1.98321 -0.00005 0.00006 -0.00060 -0.00054 1.98267 A22 1.89345 -0.00003 0.00001 -0.00022 -0.00021 1.89324 A23 1.89255 0.00001 -0.00001 0.00018 0.00018 1.89272 A24 1.86844 0.00001 -0.00000 0.00019 0.00019 1.86863 A25 1.88241 0.00002 -0.00000 0.00009 0.00009 1.88250 A26 2.18077 0.00001 -0.00000 0.00009 0.00008 2.18086 A27 2.22000 -0.00003 0.00000 -0.00018 -0.00017 2.21983 A28 2.09633 -0.00003 0.00000 -0.00014 -0.00014 2.09619 A29 2.08902 0.00005 -0.00001 0.00035 0.00034 2.08936 A30 2.09784 -0.00002 0.00000 -0.00021 -0.00020 2.09763 A31 2.09460 -0.00002 0.00000 -0.00008 -0.00008 2.09452 A32 2.09435 -0.00001 0.00000 -0.00005 -0.00005 2.09430 A33 2.09423 0.00002 -0.00000 0.00014 0.00014 2.09437 A34 2.09577 0.00006 -0.00000 0.00029 0.00029 2.09606 A35 2.09795 -0.00004 0.00000 -0.00026 -0.00025 2.09770 A36 2.08946 -0.00001 -0.00000 -0.00003 -0.00003 2.08943 A37 2.08729 -0.00009 0.00000 -0.00038 -0.00037 2.08691 A38 2.08839 0.00012 -0.00001 0.00070 0.00069 2.08908 A39 2.10751 -0.00003 0.00001 -0.00032 -0.00032 2.10719 D1 -3.14083 -0.00003 0.00026 0.00194 0.00220 -3.13863 D2 -0.00550 0.00010 -0.00029 0.00141 0.00113 -0.00437 D3 0.00521 -0.00007 0.00034 0.00071 0.00105 0.00626 D4 3.14054 0.00006 -0.00020 0.00018 -0.00002 3.14052 D5 0.00433 -0.00004 0.00014 -0.00058 -0.00044 0.00388 D6 -3.13755 -0.00006 0.00011 -0.00175 -0.00164 -3.13919 D7 3.14142 0.00000 0.00006 0.00066 0.00072 -3.14104 D8 -0.00045 -0.00002 0.00002 -0.00050 -0.00048 -0.00093 D9 1.67552 0.00037 0.00000 0.00000 0.00000 1.67552 D10 -1.44596 0.00022 0.00074 0.00126 0.00200 -1.44396 D11 -1.45988 0.00024 0.00054 0.00052 0.00106 -1.45882 D12 1.70183 0.00009 0.00128 0.00178 0.00306 1.70489 D13 0.00223 -0.00008 0.00025 -0.00063 -0.00038 0.00184 D14 -3.13811 -0.00004 0.00023 0.00050 0.00074 -3.13737 D15 3.13756 0.00005 -0.00030 -0.00116 -0.00146 3.13610 D16 -0.00278 0.00009 -0.00031 -0.00003 -0.00034 -0.00312 D17 0.00965 -0.00006 0.00041 0.00190 0.00230 0.01196 D18 -3.13285 -0.00005 0.00037 0.00194 0.00231 -3.13054 D19 3.13293 0.00007 -0.00027 0.00076 0.00049 3.13342 D20 -0.00957 0.00008 -0.00031 0.00080 0.00050 -0.00907 D21 3.13411 0.00006 -0.00035 -0.00124 -0.00159 3.13252 D22 -0.00765 0.00007 -0.00038 -0.00104 -0.00142 -0.00907 D23 0.01083 -0.00008 0.00033 -0.00010 0.00023 0.01106 D24 -3.13094 -0.00006 0.00030 0.00011 0.00040 -3.13053 D25 0.00423 -0.00005 0.00016 -0.00116 -0.00100 0.00323 D26 2.13324 -0.00001 0.00008 -0.00075 -0.00067 2.13257 D27 -2.12641 -0.00000 0.00008 -0.00067 -0.00059 -2.12700 D28 -3.13830 -0.00004 0.00012 -0.00111 -0.00099 -3.13929 D29 -1.00928 0.00001 0.00004 -0.00071 -0.00067 -1.00995 D30 1.01425 0.00001 0.00004 -0.00062 -0.00058 1.01367 D31 0.00189 0.00001 0.00003 0.00107 0.00110 0.00300 D32 2.07301 0.00001 0.00001 0.00106 0.00107 2.07408 D33 -2.06848 0.00001 0.00001 0.00111 0.00112 -2.06736 D34 -2.06821 0.00000 0.00007 0.00093 0.00100 -2.06722 D35 0.00290 0.00000 0.00004 0.00092 0.00097 0.00387 D36 2.14460 0.00000 0.00004 0.00097 0.00101 2.14561 D37 2.07357 -0.00002 0.00007 0.00069 0.00076 2.07433 D38 -2.13850 -0.00002 0.00005 0.00068 0.00073 -2.13777 D39 0.00320 -0.00002 0.00005 0.00073 0.00078 0.00397 D40 -0.00740 0.00004 -0.00021 -0.00064 -0.00085 -0.00825 D41 3.13437 0.00002 -0.00017 -0.00085 -0.00102 3.13334 D42 -2.13710 0.00000 -0.00014 -0.00099 -0.00113 -2.13823 D43 1.00466 -0.00001 -0.00011 -0.00120 -0.00130 1.00336 D44 2.12258 -0.00000 -0.00014 -0.00119 -0.00133 2.12125 D45 -1.01884 -0.00002 -0.00010 -0.00140 -0.00150 -1.02035 D46 0.00008 -0.00004 0.00004 -0.00103 -0.00098 -0.00090 D47 3.14033 -0.00000 -0.00003 -0.00023 -0.00026 3.14008 D48 -3.14123 -0.00002 0.00008 0.00015 0.00022 -3.14100 D49 -0.00098 0.00002 0.00000 0.00095 0.00095 -0.00003 D50 -0.00339 0.00006 -0.00008 0.00182 0.00173 -0.00165 D51 3.14026 0.00002 -0.00009 -0.00013 -0.00022 3.14004 D52 3.13955 0.00002 -0.00001 0.00102 0.00101 3.14056 D53 0.00001 -0.00002 -0.00001 -0.00093 -0.00095 -0.00093 D54 0.00224 -0.00000 -0.00006 -0.00099 -0.00105 0.00119 D55 -3.14063 -0.00004 -0.00005 -0.00213 -0.00218 3.14038 D56 -3.14140 0.00004 -0.00006 0.00095 0.00089 -3.14051 D57 -0.00108 0.00000 -0.00004 -0.00020 -0.00024 -0.00131 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006739 0.001800 NO RMS Displacement 0.001901 0.001200 NO Predicted change in Energy=-8.095936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190062 -0.883946 0.345851 2 6 0 -0.003734 0.001901 1.399883 3 7 0 1.239916 0.004748 2.113798 4 6 0 2.289944 0.888854 1.828203 5 8 0 2.263993 1.738299 0.975455 6 6 0 3.435592 0.575689 2.779500 7 6 0 2.941346 -0.587508 3.645074 8 6 0 1.535491 -0.893262 3.149253 9 8 0 0.790205 -1.746908 3.555619 10 1 0 3.545594 -1.490625 3.549582 11 1 0 2.888108 -0.348899 4.708174 12 1 0 4.319504 0.334530 2.187516 13 1 0 3.667981 1.476410 3.349261 14 6 0 -1.395058 -0.882069 -0.346543 15 6 0 -2.404591 0.005083 0.012395 16 6 0 -2.209404 0.891503 1.066476 17 6 0 -1.007183 0.891211 1.763763 18 1 0 -0.843764 1.577480 2.585199 19 1 0 -2.992904 1.584503 1.347523 20 1 0 -3.342654 0.005999 -0.529427 21 1 0 -1.543732 -1.573142 -1.167175 22 1 0 0.602613 -1.569852 0.074536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389399 0.000000 3 N 2.441363 1.433997 0.000000 4 C 3.389781 2.496217 1.402058 0.000000 5 O 3.646225 2.887524 2.312953 1.203914 0.000000 6 C 4.604188 3.749871 2.364344 1.521692 2.445175 7 C 4.558340 3.749904 2.364411 2.430019 3.604865 8 C 3.291911 2.496161 1.402124 2.343141 3.490161 9 O 3.465290 2.887190 2.312874 3.490046 4.579952 10 H 4.958536 4.409826 3.100608 3.194014 4.323723 11 H 5.365750 4.408015 3.093928 3.191248 4.321933 12 H 5.021215 4.406971 3.098073 2.134361 2.768535 13 H 5.429204 4.410866 3.096394 2.134907 2.770329 14 C 1.389758 2.401498 3.712521 4.630866 4.690699 15 C 2.409503 2.772950 4.206938 5.110466 5.072198 16 C 2.783750 2.401569 3.712281 4.563373 4.553749 17 C 2.414404 1.389313 2.440859 3.297757 3.469809 18 H 3.391257 2.143145 2.652815 3.296571 3.503611 19 H 3.866848 3.382678 4.582528 5.350090 5.272291 20 H 3.390715 3.856247 5.290235 6.169603 6.058054 21 H 2.143982 3.382624 4.582926 5.452594 5.482268 22 H 1.082779 2.143504 2.654075 3.459432 3.809947 6 7 8 9 10 6 C 0.000000 7 C 1.531838 0.000000 8 C 2.430004 1.521760 0.000000 9 O 3.604843 2.445326 1.203867 0.000000 10 H 2.207891 1.090805 2.134859 2.767288 0.000000 11 H 2.207801 1.090848 2.134512 2.772005 1.754469 12 H 1.090828 2.207703 3.191104 4.319727 2.405276 13 H 1.090839 2.208000 3.194193 4.325964 2.976308 14 C 5.935687 5.901201 4.561669 4.555237 6.321405 15 C 6.487696 6.490498 5.115774 5.082384 7.081916 16 C 5.907636 5.947005 4.641937 4.706877 6.705248 17 C 4.568317 4.617014 3.401340 3.660740 5.439675 18 H 4.399344 4.487490 3.476144 3.829245 5.441486 19 H 6.662869 6.723964 5.467349 5.503262 7.553637 20 H 7.564268 7.567520 6.175569 6.069662 8.144087 21 H 6.707263 6.651702 5.345596 5.270885 6.939441 22 H 4.466089 4.379888 3.283584 3.490627 4.554488 11 12 13 14 15 11 H 0.000000 12 H 2.978202 0.000000 13 H 2.405535 1.754430 0.000000 14 C 6.646799 6.368500 6.697444 0.000000 15 C 7.084371 7.074825 7.083475 1.391054 0.000000 16 C 6.386329 6.647827 6.332210 2.409427 1.391016 17 C 5.037928 5.372435 4.971260 2.783588 2.409412 18 H 4.705829 5.325638 4.577101 3.866318 3.395281 19 H 7.044027 7.465878 6.956007 3.392190 2.150174 20 H 8.147442 8.136239 8.145878 2.148312 1.083298 21 H 7.460543 7.019309 7.540551 1.083108 2.150176 22 H 5.308938 4.680453 5.422179 2.154307 3.395225 16 17 18 19 20 16 C 0.000000 17 C 1.389801 0.000000 18 H 2.154543 1.082787 0.000000 19 H 1.083102 2.144061 2.480059 0.000000 20 H 2.148320 3.390685 4.291258 2.477285 0.000000 21 H 3.392166 3.866693 4.949412 4.288884 2.477202 22 H 3.866478 3.391425 4.277982 4.949565 4.291061 21 22 21 H 0.000000 22 H 2.479647 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197514 0.5787476 0.5020388 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5639619843 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000614 0.000560 0.001040 Rot= 1.000000 -0.000163 -0.000008 -0.000154 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892703335 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139292 -0.000264542 0.000263035 2 6 0.000138522 0.000581538 -0.000274625 3 7 0.000153277 -0.000621797 -0.000236267 4 6 -0.000166719 0.000320809 0.000214545 5 8 -0.000004146 -0.000016457 0.000011819 6 6 0.000023912 -0.000030551 0.000035830 7 6 0.000010703 -0.000001402 -0.000012627 8 6 0.000030393 0.000091844 -0.000047633 9 8 -0.000024822 -0.000056261 0.000026375 10 1 -0.000005379 -0.000007147 0.000006883 11 1 -0.000003159 0.000003492 0.000000443 12 1 -0.000008896 0.000007511 -0.000007936 13 1 -0.000007348 0.000000683 0.000001877 14 6 0.000007034 -0.000009244 0.000002830 15 6 -0.000013548 0.000005773 -0.000004435 16 6 0.000009995 -0.000000299 -0.000003027 17 6 0.000018289 0.000000557 0.000027194 18 1 -0.000009221 0.000002833 -0.000010418 19 1 -0.000005307 -0.000006655 -0.000002106 20 1 -0.000001886 0.000001435 -0.000000346 21 1 -0.000003728 0.000004507 0.000001279 22 1 0.000001328 -0.000006628 0.000007309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621797 RMS 0.000137953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382572 RMS 0.000055780 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 17 out of 61 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= -8.84D-07 DEPred=-8.10D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.04D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00430 0.00838 0.01837 0.01997 Eigenvalues --- 0.02129 0.02199 0.02230 0.02276 0.02296 Eigenvalues --- 0.02530 0.02646 0.02743 0.03528 0.03780 Eigenvalues --- 0.04840 0.05191 0.05631 0.08357 0.08649 Eigenvalues --- 0.09065 0.10613 0.14799 0.15195 0.15570 Eigenvalues --- 0.15987 0.15990 0.18341 0.20792 0.21293 Eigenvalues --- 0.22213 0.23035 0.23987 0.25045 0.26205 Eigenvalues --- 0.26694 0.28704 0.29138 0.30903 0.34542 Eigenvalues --- 0.34674 0.34690 0.34723 0.35260 0.35599 Eigenvalues --- 0.35610 0.35662 0.35835 0.36263 0.40609 Eigenvalues --- 0.40956 0.43195 0.45349 0.46771 0.47702 Eigenvalues --- 0.47755 0.48185 0.97636 1.019021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.84290315D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10883 -0.10883 Iteration 1 RMS(Cart)= 0.00027947 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 -0.00001 0.00000 -0.00002 -0.00002 2.62556 R2 2.62626 0.00000 -0.00001 0.00001 0.00000 2.62626 R3 2.04616 0.00000 0.00000 0.00000 0.00000 2.04616 R4 2.70986 -0.00001 -0.00000 -0.00001 -0.00002 2.70984 R5 2.62542 0.00000 0.00001 -0.00001 -0.00001 2.62541 R6 2.64950 0.00001 0.00006 0.00006 0.00012 2.64962 R7 2.64963 -0.00003 -0.00005 -0.00009 -0.00014 2.64950 R8 2.27507 -0.00002 -0.00003 -0.00002 -0.00005 2.27502 R9 2.87558 0.00003 0.00001 0.00009 0.00010 2.87568 R10 2.89475 -0.00001 -0.00001 -0.00003 -0.00004 2.89472 R11 2.06137 -0.00000 0.00000 -0.00002 -0.00002 2.06135 R12 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R13 2.87571 -0.00000 0.00001 -0.00002 -0.00001 2.87570 R14 2.06132 0.00000 -0.00000 0.00000 0.00000 2.06132 R15 2.06140 0.00000 -0.00000 0.00001 0.00000 2.06141 R16 2.27498 0.00006 0.00002 0.00006 0.00008 2.27506 R17 2.62871 0.00001 0.00002 0.00001 0.00002 2.62874 R18 2.04678 -0.00000 0.00001 -0.00001 -0.00001 2.04677 R19 2.62864 -0.00000 0.00002 -0.00002 -0.00000 2.62864 R20 2.04714 0.00000 -0.00001 0.00001 -0.00000 2.04713 R21 2.62634 0.00001 -0.00001 0.00003 0.00001 2.62636 R22 2.04677 -0.00000 0.00001 -0.00001 0.00000 2.04677 R23 2.04617 -0.00001 -0.00001 -0.00002 -0.00002 2.04615 A1 2.08676 -0.00000 0.00001 0.00000 0.00001 2.08677 A2 2.08955 -0.00000 0.00001 -0.00003 -0.00002 2.08953 A3 2.10687 0.00000 -0.00001 0.00003 0.00001 2.10688 A4 2.08892 -0.00001 -0.00002 -0.00001 -0.00003 2.08889 A5 2.10592 0.00001 0.00003 0.00001 0.00003 2.10596 A6 2.08832 0.00001 -0.00001 0.00001 -0.00000 2.08832 A7 2.15238 -0.00004 -0.00005 -0.00015 -0.00020 2.15218 A8 2.15221 0.00004 0.00005 0.00013 0.00018 2.15240 A9 1.97840 0.00001 -0.00001 0.00001 0.00001 1.97841 A10 2.18102 0.00000 -0.00004 0.00003 -0.00001 2.18102 A11 1.88255 -0.00002 -0.00000 -0.00007 -0.00007 1.88248 A12 2.21961 0.00001 0.00004 0.00003 0.00007 2.21968 A13 1.84067 0.00000 -0.00001 0.00003 0.00001 1.84068 A14 1.89262 -0.00001 -0.00000 -0.00008 -0.00008 1.89254 A15 1.89335 -0.00000 -0.00001 -0.00006 -0.00007 1.89328 A16 1.98256 0.00003 0.00004 0.00009 0.00013 1.98269 A17 1.98297 -0.00002 -0.00003 -0.00003 -0.00006 1.98291 A18 1.86855 0.00000 0.00001 0.00004 0.00005 1.86860 A19 1.84059 -0.00000 0.00001 -0.00002 -0.00001 1.84058 A20 1.98285 0.00003 0.00003 0.00012 0.00015 1.98300 A21 1.98267 -0.00002 -0.00006 -0.00004 -0.00010 1.98257 A22 1.89324 -0.00000 -0.00002 -0.00001 -0.00003 1.89321 A23 1.89272 -0.00000 0.00002 -0.00005 -0.00003 1.89269 A24 1.86863 -0.00000 0.00002 -0.00000 0.00002 1.86865 A25 1.88250 0.00001 0.00001 0.00005 0.00006 1.88256 A26 2.18086 0.00001 0.00001 0.00005 0.00006 2.18092 A27 2.21983 -0.00002 -0.00002 -0.00010 -0.00012 2.21971 A28 2.09619 0.00000 -0.00001 0.00001 -0.00000 2.09619 A29 2.08936 0.00000 0.00004 0.00001 0.00005 2.08941 A30 2.09763 -0.00001 -0.00002 -0.00002 -0.00005 2.09759 A31 2.09452 -0.00001 -0.00001 -0.00003 -0.00004 2.09447 A32 2.09430 0.00000 -0.00001 0.00004 0.00003 2.09433 A33 2.09437 0.00000 0.00001 -0.00000 0.00001 2.09438 A34 2.09606 0.00001 0.00003 0.00003 0.00006 2.09612 A35 2.09770 -0.00001 -0.00003 -0.00005 -0.00008 2.09761 A36 2.08943 0.00000 -0.00000 0.00002 0.00002 2.08945 A37 2.08691 -0.00001 -0.00004 -0.00002 -0.00006 2.08685 A38 2.08908 0.00002 0.00008 0.00007 0.00014 2.08922 A39 2.10719 -0.00001 -0.00003 -0.00004 -0.00008 2.10711 D1 -3.13863 -0.00008 0.00024 -0.00017 0.00007 -3.13856 D2 -0.00437 0.00007 0.00012 -0.00011 0.00001 -0.00436 D3 0.00626 -0.00008 0.00011 0.00015 0.00026 0.00653 D4 3.14052 0.00006 -0.00000 0.00021 0.00021 3.14073 D5 0.00388 -0.00003 -0.00005 0.00009 0.00004 0.00392 D6 -3.13919 -0.00002 -0.00018 0.00016 -0.00002 -3.13921 D7 -3.14104 -0.00002 0.00008 -0.00024 -0.00016 -3.14120 D8 -0.00093 -0.00001 -0.00005 -0.00016 -0.00021 -0.00114 D9 1.67552 0.00038 0.00000 0.00000 0.00000 1.67552 D10 -1.44396 0.00023 0.00022 0.00031 0.00053 -1.44343 D11 -1.45882 0.00024 0.00012 -0.00006 0.00006 -1.45876 D12 1.70489 0.00008 0.00033 0.00025 0.00058 1.70547 D13 0.00184 -0.00007 -0.00004 0.00001 -0.00003 0.00181 D14 -3.13737 -0.00006 0.00008 -0.00002 0.00006 -3.13732 D15 3.13610 0.00008 -0.00016 0.00007 -0.00009 3.13601 D16 -0.00312 0.00009 -0.00004 0.00004 0.00000 -0.00311 D17 0.01196 -0.00009 0.00025 0.00001 0.00026 0.01221 D18 -3.13054 -0.00008 0.00025 0.00001 0.00026 -3.13028 D19 3.13342 0.00005 0.00005 -0.00027 -0.00022 3.13320 D20 -0.00907 0.00006 0.00005 -0.00027 -0.00022 -0.00929 D21 3.13252 0.00008 -0.00017 -0.00005 -0.00023 3.13230 D22 -0.00907 0.00009 -0.00015 0.00006 -0.00009 -0.00916 D23 0.01106 -0.00006 0.00003 0.00023 0.00026 0.01131 D24 -3.13053 -0.00005 0.00004 0.00035 0.00039 -3.13014 D25 0.00323 -0.00003 -0.00011 0.00020 0.00009 0.00331 D26 2.13257 -0.00001 -0.00007 0.00028 0.00021 2.13277 D27 -2.12700 -0.00001 -0.00006 0.00025 0.00018 -2.12681 D28 -3.13929 -0.00003 -0.00011 0.00020 0.00009 -3.13920 D29 -1.00995 -0.00000 -0.00007 0.00028 0.00021 -1.00974 D30 1.01367 -0.00000 -0.00006 0.00025 0.00019 1.01385 D31 0.00300 -0.00000 0.00012 -0.00006 0.00006 0.00305 D32 2.07408 0.00001 0.00012 -0.00002 0.00009 2.07417 D33 -2.06736 0.00001 0.00012 0.00004 0.00016 -2.06720 D34 -2.06722 -0.00001 0.00011 -0.00004 0.00007 -2.06714 D35 0.00387 0.00000 0.00011 0.00000 0.00011 0.00398 D36 2.14561 0.00001 0.00011 0.00006 0.00017 2.14579 D37 2.07433 -0.00001 0.00008 -0.00013 -0.00005 2.07428 D38 -2.13777 -0.00000 0.00008 -0.00009 -0.00001 -2.13778 D39 0.00397 -0.00000 0.00008 -0.00003 0.00005 0.00402 D40 -0.00825 0.00004 -0.00009 -0.00009 -0.00018 -0.00843 D41 3.13334 0.00002 -0.00011 -0.00021 -0.00032 3.13302 D42 -2.13823 0.00001 -0.00012 -0.00021 -0.00033 -2.13857 D43 1.00336 -0.00000 -0.00014 -0.00033 -0.00047 1.00289 D44 2.12125 0.00001 -0.00014 -0.00018 -0.00032 2.12092 D45 -1.02035 0.00000 -0.00016 -0.00030 -0.00046 -1.02081 D46 -0.00090 -0.00001 -0.00011 0.00003 -0.00007 -0.00097 D47 3.14008 0.00000 -0.00003 0.00002 -0.00001 3.14007 D48 -3.14100 -0.00002 0.00002 -0.00004 -0.00002 -3.14102 D49 -0.00003 -0.00000 0.00010 -0.00005 0.00005 0.00002 D50 -0.00165 0.00001 0.00019 -0.00013 0.00006 -0.00160 D51 3.14004 0.00003 -0.00002 0.00016 0.00014 3.14017 D52 3.14056 -0.00000 0.00011 -0.00012 -0.00001 3.14055 D53 -0.00093 0.00001 -0.00010 0.00017 0.00007 -0.00087 D54 0.00119 0.00003 -0.00011 0.00011 -0.00000 0.00118 D55 3.14038 0.00002 -0.00024 0.00014 -0.00009 3.14028 D56 -3.14051 0.00002 0.00010 -0.00018 -0.00008 -3.14059 D57 -0.00131 0.00001 -0.00003 -0.00015 -0.00017 -0.00149 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-3.430271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.434 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5217 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5218 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2039 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5625 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7224 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7148 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6864 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6606 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6517 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3224 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3127 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3542 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9634 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8622 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1743 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4625 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4391 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4809 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5921 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6159 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0602 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4582 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6091 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5989 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4745 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4451 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0647 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8594 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9539 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1867 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.103 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.7115 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1855 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0069 -DE/DX = 0.0 ! ! A32 A(14,15,20) 119.9945 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.9985 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.0951 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1891 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7158 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5714 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.6954 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7331 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.8303 -DE/DX = -0.0001 ! ! D2 D(14,1,2,17) -0.2506 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.3588 -DE/DX = -0.0001 ! ! D4 D(22,1,2,17) 179.9385 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.2225 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.8623 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.9685 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.0533 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 96.0 -DE/DX = 0.0004 ! ! D10 D(1,2,3,8) -82.733 -DE/DX = 0.0002 ! ! D11 D(17,2,3,4) -83.584 -DE/DX = 0.0002 ! ! D12 D(17,2,3,8) 97.683 -DE/DX = 0.0001 ! ! D13 D(1,2,17,16) 0.1056 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.7583 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.6854 -DE/DX = 0.0001 ! ! D16 D(3,2,17,18) -0.1785 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) 0.685 -DE/DX = -0.0001 ! ! D18 D(2,3,4,6) -179.3666 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) 179.5317 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -0.5199 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.4803 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) -0.5196 -DE/DX = 0.0001 ! ! D23 D(4,3,8,7) 0.6335 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -179.3664 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.1848 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.1872 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.868 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.8682 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.8659 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.0789 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.1717 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.8361 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.451 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.4427 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.2216 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.9345 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.8504 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.4852 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.2277 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.4726 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.5273 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.5116 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.4883 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.5386 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.4615 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.0514 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.9131 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9662 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0017 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0948 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.9109 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.9408 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0536 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.0679 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.9304 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.9378 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.0753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01701383 RMS(Int)= 0.00737647 Iteration 2 RMS(Cart)= 0.00015555 RMS(Int)= 0.00737581 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00737581 Iteration 1 RMS(Cart)= 0.01005840 RMS(Int)= 0.00435433 Iteration 2 RMS(Cart)= 0.00594327 RMS(Int)= 0.00485231 Iteration 3 RMS(Cart)= 0.00351023 RMS(Int)= 0.00552778 Iteration 4 RMS(Cart)= 0.00207275 RMS(Int)= 0.00601628 Iteration 5 RMS(Cart)= 0.00122378 RMS(Int)= 0.00632831 Iteration 6 RMS(Cart)= 0.00072248 RMS(Int)= 0.00651947 Iteration 7 RMS(Cart)= 0.00042651 RMS(Int)= 0.00663452 Iteration 8 RMS(Cart)= 0.00025178 RMS(Int)= 0.00670315 Iteration 9 RMS(Cart)= 0.00014863 RMS(Int)= 0.00674391 Iteration 10 RMS(Cart)= 0.00008774 RMS(Int)= 0.00676806 Iteration 11 RMS(Cart)= 0.00005179 RMS(Int)= 0.00678234 Iteration 12 RMS(Cart)= 0.00003057 RMS(Int)= 0.00679078 Iteration 13 RMS(Cart)= 0.00001805 RMS(Int)= 0.00679576 Iteration 14 RMS(Cart)= 0.00001065 RMS(Int)= 0.00679871 Iteration 15 RMS(Cart)= 0.00000629 RMS(Int)= 0.00680045 Iteration 16 RMS(Cart)= 0.00000371 RMS(Int)= 0.00680147 Iteration 17 RMS(Cart)= 0.00000219 RMS(Int)= 0.00680208 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00680244 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00680265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205066 -0.910153 0.354821 2 6 0 0.011432 0.009692 1.373566 3 7 0 1.254719 -0.001487 2.088025 4 6 0 2.288347 0.915499 1.849237 5 8 0 2.256041 1.792332 1.024852 6 6 0 3.427283 0.594444 2.806045 7 6 0 2.941898 -0.600708 3.632308 8 6 0 1.547614 -0.915468 3.110100 9 8 0 0.809281 -1.788442 3.487318 10 1 0 3.560515 -1.492694 3.524737 11 1 0 2.870776 -0.387200 4.699733 12 1 0 4.323706 0.390473 2.218807 13 1 0 3.633646 1.480581 3.407944 14 6 0 -1.418942 -0.911171 -0.321902 15 6 0 -2.410754 0.001169 0.023019 16 6 0 -2.190443 0.912771 1.050353 17 6 0 -0.979236 0.915506 1.731953 18 1 0 -0.798157 1.618491 2.535386 19 1 0 -2.962241 1.621614 1.324255 20 1 0 -3.356211 -0.000949 -0.505809 21 1 0 -1.589227 -1.625683 -1.117976 22 1 0 0.572221 -1.618618 0.097142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389543 0.000000 3 N 2.441443 1.433994 0.000000 4 C 3.432695 2.496215 1.402238 0.000000 5 O 3.716103 2.887503 2.313173 1.203948 0.000000 6 C 4.633171 3.749928 2.364470 1.521752 2.445279 7 C 4.554235 3.749951 2.364412 2.430093 3.604978 8 C 3.265498 2.496262 1.402064 2.343267 3.490316 9 O 3.407760 2.887524 2.312930 3.490307 4.580262 10 H 4.956543 4.413693 3.099118 3.197672 4.329258 11 H 5.349070 4.404175 3.095389 3.187722 4.316597 12 H 5.067134 4.410797 3.096678 2.134225 2.768750 13 H 5.456453 4.407112 3.098064 2.135114 2.770218 14 C 1.389766 2.401785 3.712646 4.668465 4.756909 15 C 2.409494 2.773272 4.207132 5.123732 5.098129 16 C 2.783620 2.401722 3.712381 4.549482 4.532714 17 C 2.414304 1.389375 2.440947 3.269688 3.425760 18 H 3.391262 2.143243 2.653066 3.239060 3.411753 19 H 3.866738 3.382817 4.582636 5.323803 5.229651 20 H 3.390730 3.856577 5.290431 6.184429 6.087377 21 H 2.144065 3.382949 4.583066 5.504321 5.573207 22 H 1.082818 2.143627 2.654154 3.526567 3.915416 6 7 8 9 10 6 C 0.000000 7 C 1.531893 0.000000 8 C 2.430110 1.521776 0.000000 9 O 3.605026 2.445361 1.203958 0.000000 10 H 2.211428 1.090824 2.134685 2.767337 0.000000 11 H 2.204400 1.090890 2.134656 2.771857 1.754557 12 H 1.090883 2.211293 3.194772 4.325271 2.415416 13 H 1.090920 2.204680 3.190813 4.320862 2.976466 14 C 5.961277 5.894836 4.536421 4.499415 6.319003 15 C 6.494604 6.483834 5.102840 5.056946 7.081646 16 C 5.894287 5.941214 4.643068 4.715261 6.706888 17 C 4.546885 4.613626 3.411265 3.686657 5.442687 18 H 4.356176 4.485097 3.500555 3.885515 5.445760 19 H 6.639035 6.717490 5.474013 5.525550 7.555619 20 H 7.572229 7.559755 6.161059 6.040821 8.143200 21 H 6.744796 6.644311 5.312326 5.195004 6.934862 22 H 4.515216 4.375946 3.244029 3.402694 4.549084 11 12 13 14 15 11 H 0.000000 12 H 2.978385 0.000000 13 H 2.395683 1.754583 0.000000 14 C 6.625183 6.413071 6.720184 0.000000 15 C 7.065200 7.094082 7.083866 1.391052 0.000000 16 C 6.373683 6.638690 6.308776 2.409369 1.391032 17 C 5.032629 5.351063 4.940338 2.783596 2.409504 18 H 4.708319 5.276526 4.518989 3.866349 3.395318 19 H 7.032302 7.443181 6.918625 3.392138 2.150161 20 H 8.125406 8.158301 8.146809 2.148333 1.083306 21 H 7.434461 7.082498 7.577020 1.083171 2.150215 22 H 5.289952 4.755160 5.471633 2.154254 3.395194 16 17 18 19 20 16 C 0.000000 17 C 1.389823 0.000000 18 H 2.154489 1.082812 0.000000 19 H 1.083122 2.144088 2.479941 0.000000 20 H 2.148381 3.390793 4.291281 2.477308 0.000000 21 H 3.392176 3.866759 4.949495 4.288892 2.477245 22 H 3.866374 3.391373 4.278065 4.949477 4.291035 21 22 21 H 0.000000 22 H 2.479601 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196423 0.5805220 0.5006527 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6313924560 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005627 0.031935 -0.009344 Rot= 0.999980 -0.005618 0.000039 -0.002833 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892739515 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437708 0.000458315 -0.000445084 2 6 -0.000926817 -0.002136437 0.001607415 3 7 -0.000034356 0.001184455 -0.000415523 4 6 0.000059995 -0.000187727 0.000078409 5 8 -0.000074626 0.000051966 0.000118126 6 6 -0.000040221 0.000131166 0.000114115 7 6 -0.000076040 0.000171007 0.000095929 8 6 0.000118640 -0.000490489 -0.000341741 9 8 0.000088622 0.000109910 0.000081251 10 1 0.000183524 0.000179952 -0.000179228 11 1 -0.000124720 -0.000299261 0.000038460 12 1 -0.000037497 -0.000272587 0.000153769 13 1 0.000070960 0.000127547 -0.000259869 14 6 -0.000004353 0.000037347 -0.000011944 15 6 -0.000067301 -0.000122902 0.000063941 16 6 0.000120988 0.000094166 -0.000049361 17 6 0.000340409 0.000837510 -0.000642714 18 1 -0.000028204 0.000055537 -0.000089126 19 1 0.000008711 -0.000020338 0.000018383 20 1 0.000011535 0.000026877 -0.000014200 21 1 0.000001135 0.000006598 0.000063239 22 1 -0.000028092 0.000057388 0.000015752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136437 RMS 0.000433827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784983 RMS 0.000155409 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00432 0.00838 0.01841 0.01997 Eigenvalues --- 0.02130 0.02199 0.02230 0.02276 0.02297 Eigenvalues --- 0.02530 0.02646 0.02743 0.03529 0.03780 Eigenvalues --- 0.04841 0.05188 0.05631 0.08359 0.08647 Eigenvalues --- 0.09070 0.10611 0.14801 0.15194 0.15569 Eigenvalues --- 0.15987 0.15990 0.18326 0.20789 0.21288 Eigenvalues --- 0.22212 0.23034 0.23966 0.25044 0.26186 Eigenvalues --- 0.26694 0.28704 0.29139 0.30900 0.34541 Eigenvalues --- 0.34674 0.34690 0.34723 0.35257 0.35598 Eigenvalues --- 0.35610 0.35661 0.35834 0.36262 0.40606 Eigenvalues --- 0.40952 0.43192 0.45341 0.46768 0.47700 Eigenvalues --- 0.47753 0.48180 0.97637 1.019011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02561718D-04 EMin= 6.38947917D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03752054 RMS(Int)= 0.00047046 Iteration 2 RMS(Cart)= 0.00079386 RMS(Int)= 0.00008961 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008961 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62586 -0.00014 0.00000 -0.00011 -0.00008 2.62577 R2 2.62628 -0.00001 0.00000 -0.00011 -0.00011 2.62617 R3 2.04623 -0.00006 0.00000 -0.00019 -0.00019 2.04604 R4 2.70986 -0.00015 0.00000 -0.00081 -0.00081 2.70905 R5 2.62554 0.00011 0.00000 0.00003 0.00006 2.62560 R6 2.64984 -0.00009 0.00000 0.00020 0.00026 2.65010 R7 2.64952 0.00011 0.00000 -0.00005 -0.00000 2.64952 R8 2.27513 -0.00004 0.00000 -0.00016 -0.00016 2.27497 R9 2.87570 -0.00004 0.00000 0.00005 0.00003 2.87573 R10 2.89486 -0.00008 0.00000 -0.00037 -0.00043 2.89442 R11 2.06147 -0.00006 0.00000 -0.00017 -0.00017 2.06131 R12 2.06154 -0.00003 0.00000 -0.00012 -0.00012 2.06142 R13 2.87574 -0.00002 0.00000 -0.00022 -0.00024 2.87550 R14 2.06136 -0.00003 0.00000 -0.00007 -0.00007 2.06129 R15 2.06148 -0.00001 0.00000 -0.00002 -0.00002 2.06147 R16 2.27515 -0.00011 0.00000 0.00010 0.00010 2.27525 R17 2.62871 -0.00000 0.00000 0.00011 0.00009 2.62880 R18 2.04690 -0.00005 0.00000 -0.00016 -0.00016 2.04674 R19 2.62867 0.00002 0.00000 -0.00008 -0.00010 2.62857 R20 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 R21 2.62638 -0.00009 0.00000 -0.00001 -0.00001 2.62638 R22 2.04680 -0.00001 0.00000 -0.00004 -0.00004 2.04676 R23 2.04622 -0.00003 0.00000 -0.00023 -0.00023 2.04599 A1 2.08698 -0.00005 0.00000 -0.00041 -0.00038 2.08661 A2 2.08949 0.00001 0.00000 0.00045 0.00043 2.08992 A3 2.10672 0.00004 0.00000 -0.00005 -0.00008 2.10664 A4 2.08886 -0.00013 0.00000 0.00040 0.00008 2.08894 A5 2.10552 0.00008 0.00000 0.00066 0.00045 2.10596 A6 2.08837 0.00006 0.00000 0.00016 -0.00016 2.08821 A7 2.15215 0.00013 0.00000 0.00011 -0.00041 2.15174 A8 2.15244 -0.00005 0.00000 0.00104 0.00051 2.15296 A9 1.97844 -0.00008 0.00000 -0.00022 -0.00056 1.97787 A10 2.18107 -0.00007 0.00000 0.00019 0.00016 2.18123 A11 1.88247 0.00009 0.00000 -0.00000 0.00006 1.88254 A12 2.21964 -0.00002 0.00000 -0.00019 -0.00022 2.21942 A13 1.84065 -0.00003 0.00000 0.00016 0.00010 1.84075 A14 1.89231 0.00016 0.00000 -0.00032 -0.00031 1.89200 A15 1.89348 -0.00013 0.00000 -0.00003 -0.00001 1.89346 A16 1.98761 -0.00026 0.00000 -0.00473 -0.00471 1.98290 A17 1.97803 0.00026 0.00000 0.00483 0.00485 1.98288 A18 1.86862 -0.00000 0.00000 0.00007 0.00006 1.86869 A19 1.84065 0.00003 0.00000 -0.00009 -0.00015 1.84049 A20 1.98787 -0.00028 0.00000 -0.00439 -0.00437 1.98350 A21 1.97766 0.00028 0.00000 0.00457 0.00459 1.98225 A22 1.89296 0.00015 0.00000 0.00047 0.00048 1.89345 A23 1.89286 -0.00017 0.00000 -0.00054 -0.00053 1.89233 A24 1.86869 0.00000 0.00000 -0.00002 -0.00002 1.86867 A25 1.88254 -0.00001 0.00000 0.00032 0.00037 1.88291 A26 2.18091 0.00010 0.00000 0.00024 0.00021 2.18112 A27 2.21973 -0.00009 0.00000 -0.00055 -0.00058 2.21915 A28 2.09617 0.00003 0.00000 0.00031 0.00029 2.09647 A29 2.08940 -0.00002 0.00000 -0.00022 -0.00022 2.08918 A30 2.09761 -0.00000 0.00000 -0.00008 -0.00008 2.09754 A31 2.09441 -0.00000 0.00000 -0.00015 -0.00019 2.09423 A32 2.09433 0.00001 0.00000 0.00014 0.00015 2.09448 A33 2.09444 -0.00001 0.00000 0.00003 0.00004 2.09448 A34 2.09614 0.00001 0.00000 0.00021 0.00021 2.09635 A35 2.09762 0.00001 0.00000 -0.00009 -0.00009 2.09753 A36 2.08942 -0.00002 0.00000 -0.00012 -0.00012 2.08930 A37 2.08703 -0.00006 0.00000 -0.00034 -0.00030 2.08673 A38 2.08911 0.00009 0.00000 0.00048 0.00045 2.08957 A39 2.10703 -0.00003 0.00000 -0.00013 -0.00015 2.10688 D1 3.12384 0.00029 0.00000 0.02235 0.02236 -3.13699 D2 0.01409 -0.00036 0.00000 -0.02198 -0.02198 -0.00790 D3 -0.01673 0.00037 0.00000 0.02859 0.02860 0.01186 D4 -3.12648 -0.00028 0.00000 -0.01574 -0.01575 3.14095 D5 -0.00339 0.00015 0.00000 0.01059 0.01059 0.00720 D6 3.13908 0.00013 0.00000 0.00724 0.00724 -3.13687 D7 3.13717 0.00007 0.00000 0.00429 0.00429 3.14147 D8 -0.00355 0.00005 0.00000 0.00094 0.00094 -0.00261 D9 1.78023 -0.00010 0.00000 0.00000 0.00000 1.78023 D10 -1.38150 0.00014 0.00000 0.06050 0.06050 -1.32099 D11 -1.39289 0.00055 0.00000 0.04391 0.04390 -1.34899 D12 1.72857 0.00078 0.00000 0.10440 0.10440 1.83297 D13 -0.01664 0.00033 0.00000 0.01967 0.01967 0.00304 D14 3.12990 0.00032 0.00000 0.01945 0.01946 -3.13383 D15 -3.12640 -0.00032 0.00000 -0.02466 -0.02465 3.13214 D16 0.02014 -0.00033 0.00000 -0.02487 -0.02487 -0.00473 D17 -0.01234 0.00010 0.00000 0.03377 0.03375 0.02141 D18 3.13077 0.00007 0.00000 0.03059 0.03056 -3.12185 D19 -3.13561 -0.00012 0.00000 -0.02130 -0.02129 3.12629 D20 0.00750 -0.00015 0.00000 -0.02449 -0.02448 -0.01698 D21 -3.12874 -0.00007 0.00000 -0.02888 -0.02889 3.12555 D22 0.01540 -0.00007 0.00000 -0.03092 -0.03093 -0.01553 D23 -0.00548 0.00015 0.00000 0.02619 0.02619 0.02071 D24 3.13866 0.00015 0.00000 0.02415 0.02415 -3.12037 D25 -0.00626 0.00009 0.00000 0.01228 0.01228 0.00602 D26 2.12888 -0.00015 0.00000 0.00661 0.00660 2.13548 D27 -2.13070 -0.00014 0.00000 0.00650 0.00650 -2.12420 D28 3.13690 0.00006 0.00000 0.00900 0.00900 -3.13729 D29 -1.01115 -0.00018 0.00000 0.00333 0.00332 -1.00783 D30 1.01245 -0.00017 0.00000 0.00322 0.00322 1.01567 D31 0.00305 -0.00000 0.00000 0.00258 0.00258 0.00563 D32 2.07663 0.00004 0.00000 0.00064 0.00064 2.07727 D33 -2.06474 0.00004 0.00000 0.00079 0.00079 -2.06395 D34 -2.06957 -0.00004 0.00000 0.00551 0.00551 -2.06406 D35 0.00400 0.00000 0.00000 0.00357 0.00357 0.00757 D36 2.14582 0.00000 0.00000 0.00372 0.00373 2.14954 D37 2.07181 -0.00004 0.00000 0.00530 0.00530 2.07711 D38 -2.13780 0.00001 0.00000 0.00337 0.00336 -2.13444 D39 0.00401 0.00000 0.00000 0.00351 0.00352 0.00753 D40 0.00114 -0.00008 0.00000 -0.01660 -0.01660 -0.01546 D41 3.14011 -0.00008 0.00000 -0.01450 -0.01451 3.12560 D42 -2.13466 0.00016 0.00000 -0.01161 -0.01160 -2.14627 D43 1.00431 0.00015 0.00000 -0.00951 -0.00951 0.99480 D44 2.12482 0.00017 0.00000 -0.01155 -0.01155 2.11327 D45 -1.01940 0.00017 0.00000 -0.00945 -0.00946 -1.02885 D46 -0.00462 0.00009 0.00000 0.00291 0.00291 -0.00171 D47 3.14128 -0.00004 0.00000 -0.00242 -0.00242 3.13886 D48 3.13610 0.00011 0.00000 0.00628 0.00627 -3.14081 D49 -0.00119 -0.00001 0.00000 0.00095 0.00095 -0.00024 D50 0.00205 -0.00012 0.00000 -0.00524 -0.00524 -0.00319 D51 -3.13695 -0.00012 0.00000 -0.00683 -0.00682 3.13942 D52 3.13934 0.00000 0.00000 0.00009 0.00009 3.13943 D53 0.00034 0.00000 0.00000 -0.00150 -0.00150 -0.00116 D54 0.00849 -0.00009 0.00000 -0.00597 -0.00596 0.00253 D55 -3.13810 -0.00008 0.00000 -0.00574 -0.00574 3.13935 D56 -3.13568 -0.00008 0.00000 -0.00439 -0.00438 -3.14007 D57 0.00091 -0.00008 0.00000 -0.00416 -0.00416 -0.00325 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.122364 0.001800 NO RMS Displacement 0.037613 0.001200 NO Predicted change in Energy=-1.041661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214933 -0.927100 0.395294 2 6 0 -0.007417 0.002836 1.406660 3 7 0 1.234698 0.008165 2.122363 4 6 0 2.260514 0.932302 1.876757 5 8 0 2.208372 1.822395 1.067866 6 6 0 3.418753 0.602131 2.806949 7 6 0 2.960637 -0.617148 3.612853 8 6 0 1.562974 -0.937782 3.103793 9 8 0 0.847023 -1.836893 3.462485 10 1 0 3.590325 -1.496582 3.471765 11 1 0 2.902788 -0.433736 4.686649 12 1 0 4.305799 0.416443 2.199904 13 1 0 3.629209 1.478289 3.421783 14 6 0 -1.417956 -0.926212 -0.300423 15 6 0 -2.402916 0.005936 0.009592 16 6 0 -2.185169 0.937950 1.018927 17 6 0 -0.986051 0.937480 1.721572 18 1 0 -0.805418 1.659772 2.507628 19 1 0 -2.949142 1.666387 1.261479 20 1 0 -3.339017 0.006586 -0.535624 21 1 0 -1.583964 -1.652848 -1.086250 22 1 0 0.558093 -1.648372 0.161894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389499 0.000000 3 N 2.441090 1.433566 0.000000 4 C 3.432193 2.495679 1.402373 0.000000 5 O 3.726189 2.887092 2.313318 1.203865 0.000000 6 C 4.621504 3.749480 2.364645 1.521770 2.445092 7 C 4.531336 3.749802 2.364622 2.430019 3.604751 8 C 3.239913 2.496228 1.402064 2.342945 3.490002 9 O 3.370925 2.888095 2.313105 3.490119 4.580160 10 H 4.926355 4.410971 3.103888 3.195610 4.324827 11 H 5.327225 4.406611 3.090851 3.189681 4.320640 12 H 5.049629 4.405014 3.099091 2.133946 2.767203 13 H 5.451877 4.411659 3.095713 2.135072 2.770941 14 C 1.389707 2.401433 3.712079 4.661044 4.751559 15 C 2.409687 2.773125 4.206667 5.108037 5.067883 16 C 2.783731 2.401537 3.711815 4.527694 4.481947 17 C 2.414600 1.389407 2.440490 3.250277 3.378572 18 H 3.391539 2.143448 2.652981 3.213588 3.343993 19 H 3.866827 3.382636 4.582068 5.296978 5.163505 20 H 3.390911 3.856428 5.289969 6.166951 6.053253 21 H 2.143811 3.382512 4.582468 5.499311 5.576678 22 H 1.082718 2.143766 2.654307 3.535374 3.948472 6 7 8 9 10 6 C 0.000000 7 C 1.531663 0.000000 8 C 2.429684 1.521647 0.000000 9 O 3.604492 2.444944 1.204013 0.000000 10 H 2.208170 1.090787 2.134903 2.764345 0.000000 11 H 2.207377 1.090882 2.134150 2.773733 1.754505 12 H 1.090796 2.207758 3.189676 4.316801 2.406076 13 H 1.090855 2.207793 3.194971 4.328122 2.975544 14 C 5.948558 5.880589 4.524905 4.485415 6.295840 15 C 6.486330 6.491488 5.117907 5.087297 7.082594 16 C 5.891836 5.968761 4.681198 4.781728 6.730505 17 C 4.548934 4.644369 3.453212 3.753410 5.470928 18 H 4.364838 4.537516 3.565386 3.983588 5.496788 19 H 6.638615 6.757883 5.525849 5.615004 7.593047 20 H 7.562732 7.568656 6.177921 6.075050 8.144597 21 H 6.728231 6.618734 5.288761 5.160868 6.897331 22 H 4.499383 4.329522 3.188964 3.318572 4.491405 11 12 13 14 15 11 H 0.000000 12 H 2.979118 0.000000 13 H 2.404872 1.754503 0.000000 14 C 6.616816 6.388719 6.716422 0.000000 15 C 7.086513 7.069147 7.085012 1.391099 0.000000 16 C 6.420360 6.618108 6.314482 2.409232 1.390978 17 C 5.078877 5.338910 4.948113 2.783586 2.409596 18 H 4.783481 5.269260 4.531504 3.866221 3.395196 19 H 7.098408 7.421400 6.926543 3.391997 2.150042 20 H 8.150224 8.129841 8.147586 2.148466 1.083304 21 H 7.412390 7.054791 7.569910 1.083089 2.150143 22 H 5.238925 4.739435 5.462109 2.154071 3.395218 16 17 18 19 20 16 C 0.000000 17 C 1.389818 0.000000 18 H 2.154292 1.082691 0.000000 19 H 1.083101 2.143996 2.479615 0.000000 20 H 2.148356 3.390862 4.291100 2.477201 0.000000 21 H 3.391968 3.866672 4.949297 4.288690 2.477321 22 H 3.866401 3.391696 4.278486 4.949486 4.291024 21 22 21 H 0.000000 22 H 2.479171 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196822 0.5825652 0.4992530 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7668948747 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006728 0.021389 0.011420 Rot= 0.999985 -0.004554 -0.000052 -0.002985 Ang= -0.62 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892842020 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317562 -0.000556582 0.000441831 2 6 0.000289784 0.000901712 -0.000387949 3 7 0.000165609 -0.000833096 -0.000677315 4 6 -0.000209956 0.000430517 0.000634722 5 8 0.000019249 0.000009103 0.000002474 6 6 -0.000015037 0.000037200 -0.000041388 7 6 -0.000028574 0.000016029 -0.000011185 8 6 0.000035056 -0.000109053 0.000062872 9 8 0.000032765 0.000055340 0.000001428 10 1 0.000009598 0.000012126 -0.000005724 11 1 0.000001635 -0.000010110 0.000002736 12 1 0.000017627 -0.000014643 0.000007112 13 1 0.000008199 0.000004318 -0.000009171 14 6 0.000017398 0.000011475 -0.000009307 15 6 0.000007812 -0.000002467 -0.000015417 16 6 0.000001857 -0.000012631 0.000049488 17 6 -0.000029556 0.000050917 -0.000012195 18 1 -0.000006898 -0.000012205 -0.000002413 19 1 0.000013679 0.000018590 -0.000002855 20 1 0.000004893 -0.000005517 0.000001309 21 1 0.000006377 -0.000008691 -0.000011120 22 1 -0.000023956 0.000017670 -0.000017932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901712 RMS 0.000230367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674700 RMS 0.000099701 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 18 out of 61 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= -1.03D-04 DEPred=-1.04D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.1548D+00 5.0747D-01 Trust test= 9.84D-01 RLast= 1.69D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00445 0.00832 0.01832 0.01996 Eigenvalues --- 0.02124 0.02196 0.02230 0.02277 0.02296 Eigenvalues --- 0.02530 0.02644 0.02748 0.03527 0.03776 Eigenvalues --- 0.04841 0.05190 0.05630 0.08358 0.08650 Eigenvalues --- 0.09063 0.10590 0.14801 0.15194 0.15571 Eigenvalues --- 0.15987 0.15990 0.18340 0.20793 0.21295 Eigenvalues --- 0.22214 0.23034 0.23988 0.25029 0.26211 Eigenvalues --- 0.26693 0.28698 0.29138 0.30902 0.34542 Eigenvalues --- 0.34674 0.34690 0.34724 0.35260 0.35599 Eigenvalues --- 0.35610 0.35662 0.35833 0.36264 0.40613 Eigenvalues --- 0.40957 0.43195 0.45355 0.46772 0.47700 Eigenvalues --- 0.47758 0.48208 0.97636 1.018971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.27012579D-07 EMin= 6.39317276D-04 Quartic linear search produced a step of 0.00894. Iteration 1 RMS(Cart)= 0.00055059 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62577 0.00010 -0.00000 0.00022 0.00022 2.62599 R2 2.62617 -0.00002 -0.00000 -0.00004 -0.00005 2.62612 R3 2.04604 -0.00003 -0.00000 -0.00005 -0.00005 2.04599 R4 2.70905 0.00001 -0.00001 -0.00007 -0.00007 2.70897 R5 2.62560 0.00003 0.00000 0.00007 0.00007 2.62567 R6 2.65010 0.00007 0.00000 0.00015 0.00015 2.65025 R7 2.64952 0.00009 -0.00000 0.00031 0.00031 2.64983 R8 2.27497 0.00000 -0.00000 0.00002 0.00002 2.27500 R9 2.87573 -0.00005 0.00000 -0.00021 -0.00021 2.87551 R10 2.89442 -0.00001 -0.00000 -0.00005 -0.00005 2.89437 R11 2.06131 0.00001 -0.00000 0.00005 0.00005 2.06136 R12 2.06142 -0.00000 -0.00000 -0.00002 -0.00002 2.06140 R13 2.87550 -0.00000 -0.00000 -0.00005 -0.00005 2.87544 R14 2.06129 -0.00000 -0.00000 -0.00002 -0.00002 2.06127 R15 2.06147 0.00000 -0.00000 0.00001 0.00001 2.06148 R16 2.27525 -0.00006 0.00000 -0.00007 -0.00007 2.27518 R17 2.62880 0.00001 0.00000 0.00000 0.00000 2.62880 R18 2.04674 0.00001 -0.00000 0.00003 0.00003 2.04677 R19 2.62857 0.00003 -0.00000 0.00004 0.00004 2.62860 R20 2.04715 -0.00000 -0.00000 -0.00001 -0.00001 2.04714 R21 2.62638 -0.00003 -0.00000 -0.00006 -0.00006 2.62632 R22 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R23 2.04599 -0.00001 -0.00000 -0.00003 -0.00003 2.04596 A1 2.08661 -0.00000 -0.00000 0.00000 0.00000 2.08661 A2 2.08992 0.00002 0.00000 0.00016 0.00017 2.09008 A3 2.10664 -0.00002 -0.00000 -0.00016 -0.00017 2.10647 A4 2.08894 0.00006 0.00000 0.00020 0.00020 2.08914 A5 2.10596 -0.00001 0.00000 -0.00008 -0.00008 2.10589 A6 2.08821 -0.00004 -0.00000 -0.00012 -0.00012 2.08809 A7 2.15174 0.00009 -0.00000 0.00029 0.00028 2.15202 A8 2.15296 0.00001 0.00000 0.00005 0.00005 2.15301 A9 1.97787 -0.00009 -0.00001 -0.00034 -0.00035 1.97752 A10 2.18123 -0.00001 0.00000 -0.00006 -0.00006 2.18117 A11 1.88254 0.00006 0.00000 0.00030 0.00030 1.88283 A12 2.21942 -0.00006 -0.00000 -0.00024 -0.00024 2.21918 A13 1.84075 -0.00001 0.00000 -0.00010 -0.00010 1.84065 A14 1.89200 0.00002 -0.00000 -0.00000 -0.00001 1.89199 A15 1.89346 0.00000 -0.00000 0.00015 0.00015 1.89361 A16 1.98290 0.00002 -0.00004 -0.00023 -0.00027 1.98263 A17 1.98288 -0.00002 0.00004 0.00023 0.00028 1.98316 A18 1.86869 -0.00000 0.00000 -0.00005 -0.00005 1.86864 A19 1.84049 0.00003 -0.00000 0.00010 0.00010 1.84059 A20 1.98350 0.00001 -0.00004 -0.00012 -0.00016 1.98334 A21 1.98225 -0.00003 0.00004 0.00006 0.00010 1.98235 A22 1.89345 -0.00000 0.00000 0.00010 0.00010 1.89355 A23 1.89233 -0.00001 -0.00000 -0.00009 -0.00009 1.89224 A24 1.86867 0.00000 -0.00000 -0.00005 -0.00005 1.86862 A25 1.88291 0.00001 0.00000 0.00005 0.00005 1.88297 A26 2.18112 0.00000 0.00000 0.00002 0.00002 2.18114 A27 2.21915 -0.00001 -0.00001 -0.00007 -0.00007 2.21908 A28 2.09647 -0.00000 0.00000 0.00000 0.00001 2.09647 A29 2.08918 -0.00001 -0.00000 -0.00010 -0.00011 2.08907 A30 2.09754 0.00001 -0.00000 0.00010 0.00010 2.09764 A31 2.09423 0.00001 -0.00000 0.00004 0.00004 2.09426 A32 2.09448 -0.00001 0.00000 -0.00004 -0.00004 2.09444 A33 2.09448 -0.00000 0.00000 0.00000 0.00001 2.09448 A34 2.09635 0.00000 0.00000 -0.00002 -0.00002 2.09633 A35 2.09753 0.00001 -0.00000 0.00013 0.00013 2.09766 A36 2.08930 -0.00002 -0.00000 -0.00011 -0.00011 2.08919 A37 2.08673 0.00000 -0.00000 0.00006 0.00005 2.08678 A38 2.08957 -0.00000 0.00000 -0.00006 -0.00005 2.08951 A39 2.10688 -0.00000 -0.00000 0.00000 0.00000 2.10688 D1 -3.13699 -0.00012 0.00020 0.00041 0.00060 -3.13638 D2 -0.00790 0.00013 -0.00020 0.00046 0.00026 -0.00763 D3 0.01186 -0.00015 0.00026 -0.00025 0.00000 0.01186 D4 3.14095 0.00009 -0.00014 -0.00020 -0.00034 3.14062 D5 0.00720 -0.00006 0.00009 -0.00048 -0.00038 0.00682 D6 -3.13687 -0.00004 0.00006 -0.00036 -0.00030 -3.13717 D7 3.14147 -0.00002 0.00004 0.00019 0.00023 -3.14149 D8 -0.00261 -0.00001 0.00001 0.00031 0.00031 -0.00229 D9 1.78023 0.00067 0.00000 0.00000 0.00000 1.78023 D10 -1.32099 0.00040 0.00054 -0.00004 0.00050 -1.32049 D11 -1.34899 0.00043 0.00039 -0.00006 0.00034 -1.34865 D12 1.83297 0.00016 0.00093 -0.00009 0.00084 1.83381 D13 0.00304 -0.00012 0.00018 -0.00011 0.00007 0.00311 D14 -3.13383 -0.00011 0.00017 -0.00020 -0.00002 -3.13385 D15 3.13214 0.00013 -0.00022 -0.00005 -0.00027 3.13187 D16 -0.00473 0.00014 -0.00022 -0.00014 -0.00036 -0.00509 D17 0.02141 -0.00016 0.00030 0.00047 0.00077 0.02218 D18 -3.12185 -0.00014 0.00027 0.00069 0.00096 -3.12089 D19 3.12629 0.00009 -0.00019 0.00051 0.00032 3.12661 D20 -0.01698 0.00011 -0.00022 0.00073 0.00051 -0.01647 D21 3.12555 0.00014 -0.00026 -0.00013 -0.00038 3.12517 D22 -0.01553 0.00015 -0.00028 -0.00047 -0.00075 -0.01627 D23 0.02071 -0.00011 0.00023 -0.00017 0.00006 0.02077 D24 -3.12037 -0.00010 0.00022 -0.00052 -0.00030 -3.12068 D25 0.00602 -0.00007 0.00011 -0.00096 -0.00085 0.00517 D26 2.13548 -0.00004 0.00006 -0.00129 -0.00123 2.13425 D27 -2.12420 -0.00004 0.00006 -0.00126 -0.00121 -2.12541 D28 -3.13729 -0.00004 0.00008 -0.00074 -0.00066 -3.13795 D29 -1.00783 -0.00001 0.00003 -0.00106 -0.00103 -1.00886 D30 1.01567 -0.00001 0.00003 -0.00104 -0.00101 1.01466 D31 0.00563 0.00001 0.00002 0.00085 0.00087 0.00650 D32 2.07727 0.00003 0.00001 0.00097 0.00097 2.07824 D33 -2.06395 0.00002 0.00001 0.00086 0.00086 -2.06309 D34 -2.06406 -0.00002 0.00005 0.00104 0.00109 -2.06298 D35 0.00757 0.00000 0.00003 0.00116 0.00119 0.00876 D36 2.14954 -0.00001 0.00003 0.00105 0.00108 2.15062 D37 2.07711 -0.00001 0.00005 0.00110 0.00114 2.07825 D38 -2.13444 0.00001 0.00003 0.00121 0.00124 -2.13320 D39 0.00753 -0.00000 0.00003 0.00111 0.00114 0.00866 D40 -0.01546 0.00006 -0.00015 -0.00045 -0.00060 -0.01607 D41 3.12560 0.00005 -0.00013 -0.00010 -0.00023 3.12537 D42 -2.14627 0.00003 -0.00010 -0.00043 -0.00053 -2.14680 D43 0.99480 0.00002 -0.00009 -0.00007 -0.00016 0.99464 D44 2.11327 0.00003 -0.00010 -0.00037 -0.00048 2.11279 D45 -1.02885 0.00002 -0.00008 -0.00002 -0.00010 -1.02895 D46 -0.00171 -0.00002 0.00003 0.00014 0.00017 -0.00154 D47 3.13886 0.00001 -0.00002 0.00009 0.00007 3.13893 D48 -3.14081 -0.00004 0.00006 0.00003 0.00008 -3.14073 D49 -0.00024 -0.00001 0.00001 -0.00002 -0.00001 -0.00025 D50 -0.00319 0.00003 -0.00005 0.00022 0.00017 -0.00302 D51 3.13942 0.00003 -0.00006 -0.00033 -0.00039 3.13903 D52 3.13943 -0.00000 0.00000 0.00026 0.00026 3.13969 D53 -0.00116 -0.00000 -0.00001 -0.00028 -0.00029 -0.00145 D54 0.00253 0.00004 -0.00005 -0.00023 -0.00029 0.00224 D55 3.13935 0.00002 -0.00005 -0.00014 -0.00019 3.13916 D56 -3.14007 0.00004 -0.00004 0.00031 0.00027 -3.13980 D57 -0.00325 0.00002 -0.00004 0.00040 0.00036 -0.00289 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002550 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-1.726207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215151 -0.927408 0.395544 2 6 0 -0.007689 0.002632 1.406983 3 7 0 1.234339 0.008342 2.122757 4 6 0 2.260208 0.932616 1.877426 5 8 0 2.207847 1.823189 1.069058 6 6 0 3.418924 0.602015 2.806683 7 6 0 2.960789 -0.617035 3.612869 8 6 0 1.563137 -0.937868 3.103992 9 8 0 0.847416 -1.837039 3.462868 10 1 0 3.590607 -1.496392 3.471967 11 1 0 2.902917 -0.433467 4.686643 12 1 0 4.305364 0.415569 2.198936 13 1 0 3.630558 1.478128 3.421158 14 6 0 -1.417908 -0.926215 -0.300585 15 6 0 -2.402877 0.005971 0.009299 16 6 0 -2.185353 0.937880 1.018804 17 6 0 -0.986363 0.937388 1.721608 18 1 0 -0.805820 1.659684 2.507659 19 1 0 -2.949131 1.666613 1.261082 20 1 0 -3.338793 0.006776 -0.536230 21 1 0 -1.583651 -1.652749 -1.086584 22 1 0 0.557833 -1.648629 0.161981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389612 0.000000 3 N 2.441293 1.433526 0.000000 4 C 3.432647 2.495905 1.402454 0.000000 5 O 3.726972 2.887424 2.313367 1.203877 0.000000 6 C 4.621604 3.749679 2.364871 1.521657 2.444855 7 C 4.531458 3.749904 2.364775 2.429814 3.604524 8 C 3.240078 2.496371 1.402228 2.342879 3.489992 9 O 3.371195 2.888296 2.313232 3.490072 4.580215 10 H 4.926654 4.411231 3.104286 3.195717 4.324999 11 H 5.327274 4.406583 3.090770 3.189194 4.320016 12 H 5.048848 4.404558 3.098843 2.133863 2.767236 13 H 5.452561 4.412576 3.096447 2.135077 2.770478 14 C 1.389683 2.401512 3.712195 4.661278 4.751972 15 C 2.409673 2.773168 4.206667 5.108124 5.067953 16 C 2.783782 2.401581 3.711744 4.527722 4.481796 17 C 2.414679 1.389446 2.440403 3.250311 3.378378 18 H 3.391602 2.143437 2.652797 3.213464 3.343426 19 H 3.866877 3.382632 4.581895 5.296776 5.162926 20 H 3.390876 3.856469 5.289967 6.166987 6.053224 21 H 2.143739 3.382576 4.582593 5.499520 5.577131 22 H 1.082689 2.143947 2.654780 3.536051 3.949539 6 7 8 9 10 6 C 0.000000 7 C 1.531635 0.000000 8 C 2.429728 1.521618 0.000000 9 O 3.604472 2.444843 1.203976 0.000000 10 H 2.208029 1.090776 2.134945 2.764275 0.000000 11 H 2.207427 1.090887 2.134060 2.773576 1.754469 12 H 1.090823 2.207569 3.189158 4.316152 2.405635 13 H 1.090845 2.207952 3.195600 4.328736 2.975222 14 C 5.948574 5.880791 4.525252 4.486075 6.296226 15 C 6.486447 6.491746 5.118322 5.088048 7.083009 16 C 5.892133 5.969063 4.681625 4.782396 6.730928 17 C 4.549332 4.644686 3.453624 3.753955 5.471352 18 H 4.365380 4.537872 3.565788 3.984054 5.497206 19 H 6.638853 6.758187 5.526318 5.615799 7.593469 20 H 7.562811 7.568943 6.178388 6.075918 8.145044 21 H 6.728094 6.618875 5.289069 5.161547 6.897665 22 H 4.499521 4.329783 3.189239 3.318918 4.491871 11 12 13 14 15 11 H 0.000000 12 H 2.979330 0.000000 13 H 2.405226 1.754487 0.000000 14 C 6.617005 6.387787 6.717086 0.000000 15 C 7.086755 7.068435 7.085928 1.391101 0.000000 16 C 6.420601 6.617773 6.315694 2.409275 1.390997 17 C 5.079092 5.338774 4.949428 2.783614 2.409575 18 H 4.783721 5.269472 4.533089 3.866233 3.395167 19 H 7.098680 7.421076 6.927753 3.392080 2.150137 20 H 8.150531 8.129045 8.148476 2.148441 1.083301 21 H 7.412563 7.053586 7.570344 1.083106 2.150219 22 H 5.239142 4.738574 5.462645 2.153926 3.395116 16 17 18 19 20 16 C 0.000000 17 C 1.389788 0.000000 18 H 2.154252 1.082675 0.000000 19 H 1.083101 2.143900 2.479472 0.000000 20 H 2.148374 3.390840 4.291074 2.477343 0.000000 21 H 3.392059 3.866717 4.949325 4.288850 2.477385 22 H 3.866424 3.391822 4.278632 4.949509 4.290869 21 22 21 H 0.000000 22 H 2.478887 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196483 0.5825161 0.4992007 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7493245687 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000049 0.000332 0.000310 Rot= 1.000000 -0.000059 0.000013 -0.000055 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892842207 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278428 -0.000468725 0.000481535 2 6 0.000248079 0.000913779 -0.000436646 3 7 0.000310388 -0.000926313 -0.000582489 4 6 -0.000273135 0.000476256 0.000524292 5 8 0.000003404 0.000006330 0.000000304 6 6 -0.000016924 0.000000429 -0.000009995 7 6 -0.000003718 0.000003089 0.000003416 8 6 0.000001437 -0.000028437 0.000024266 9 8 0.000009235 0.000017470 -0.000008055 10 1 0.000000853 -0.000002851 -0.000000770 11 1 0.000002854 -0.000000525 0.000001193 12 1 0.000000444 -0.000001989 0.000001740 13 1 -0.000001104 0.000000213 0.000000073 14 6 0.000002658 -0.000004471 0.000011755 15 6 -0.000006886 0.000008314 -0.000013465 16 6 0.000007173 -0.000002733 0.000009041 17 6 0.000002674 0.000005236 -0.000003759 18 1 -0.000003375 -0.000002652 0.000001773 19 1 -0.000001956 0.000001742 -0.000003899 20 1 0.000001523 -0.000002949 0.000001552 21 1 -0.000003502 0.000002932 -0.000003312 22 1 -0.000001692 0.000005853 0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926313 RMS 0.000229935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684170 RMS 0.000098119 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 18 out of 61 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= -1.87D-07 DEPred=-1.73D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.92D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00446 0.00835 0.01799 0.01978 Eigenvalues --- 0.02106 0.02210 0.02226 0.02277 0.02299 Eigenvalues --- 0.02524 0.02657 0.02760 0.03528 0.03783 Eigenvalues --- 0.04836 0.05191 0.05622 0.08358 0.08648 Eigenvalues --- 0.09062 0.10632 0.15041 0.15194 0.15546 Eigenvalues --- 0.15972 0.15988 0.18183 0.20349 0.21274 Eigenvalues --- 0.22217 0.23441 0.23794 0.24862 0.25626 Eigenvalues --- 0.26627 0.28480 0.29134 0.31104 0.34539 Eigenvalues --- 0.34677 0.34696 0.34720 0.35251 0.35598 Eigenvalues --- 0.35612 0.35646 0.35801 0.36258 0.39333 Eigenvalues --- 0.41106 0.43184 0.45143 0.46779 0.47691 Eigenvalues --- 0.47768 0.48286 0.97361 1.017191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.18034014D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04852 -0.04852 Iteration 1 RMS(Cart)= 0.00010487 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62599 -0.00000 0.00001 -0.00001 0.00000 2.62599 R2 2.62612 0.00000 -0.00000 0.00000 0.00000 2.62612 R3 2.04599 -0.00001 -0.00000 -0.00001 -0.00001 2.04597 R4 2.70897 0.00000 -0.00000 0.00001 0.00001 2.70898 R5 2.62567 0.00000 0.00000 0.00001 0.00001 2.62569 R6 2.65025 0.00002 0.00001 0.00003 0.00004 2.65029 R7 2.64983 0.00002 0.00002 0.00006 0.00008 2.64990 R8 2.27500 0.00000 0.00000 0.00001 0.00001 2.27501 R9 2.87551 -0.00001 -0.00001 -0.00005 -0.00006 2.87545 R10 2.89437 0.00000 -0.00000 -0.00000 -0.00000 2.89437 R11 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 R12 2.06140 -0.00000 -0.00000 -0.00000 -0.00000 2.06140 R13 2.87544 -0.00000 -0.00000 -0.00002 -0.00002 2.87542 R14 2.06127 0.00000 -0.00000 0.00001 0.00001 2.06128 R15 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R16 2.27518 -0.00002 -0.00000 -0.00002 -0.00003 2.27516 R17 2.62880 0.00000 0.00000 0.00000 0.00000 2.62880 R18 2.04677 0.00000 0.00000 0.00000 0.00000 2.04678 R19 2.62860 0.00000 0.00000 0.00000 0.00000 2.62861 R20 2.04714 -0.00000 -0.00000 -0.00000 -0.00001 2.04714 R21 2.62632 -0.00000 -0.00000 -0.00001 -0.00001 2.62631 R22 2.04676 0.00000 0.00000 0.00000 0.00000 2.04677 R23 2.04596 -0.00000 -0.00000 -0.00000 -0.00000 2.04595 A1 2.08661 -0.00000 0.00000 -0.00001 -0.00001 2.08660 A2 2.09008 -0.00000 0.00001 -0.00002 -0.00001 2.09007 A3 2.10647 0.00000 -0.00001 0.00003 0.00002 2.10649 A4 2.08914 0.00001 0.00001 0.00003 0.00004 2.08918 A5 2.10589 0.00000 -0.00000 -0.00001 -0.00001 2.10587 A6 2.08809 -0.00001 -0.00001 -0.00002 -0.00003 2.08806 A7 2.15202 0.00002 0.00001 0.00006 0.00007 2.15209 A8 2.15301 -0.00001 0.00000 -0.00003 -0.00003 2.15298 A9 1.97752 -0.00000 -0.00002 -0.00002 -0.00003 1.97749 A10 2.18117 0.00001 -0.00000 0.00002 0.00001 2.18118 A11 1.88283 -0.00001 0.00001 -0.00001 0.00000 1.88284 A12 2.21918 -0.00000 -0.00001 -0.00001 -0.00002 2.21916 A13 1.84065 0.00001 -0.00000 0.00004 0.00004 1.84069 A14 1.89199 -0.00000 -0.00000 0.00000 0.00000 1.89199 A15 1.89361 -0.00000 0.00001 -0.00001 -0.00001 1.89361 A16 1.98263 0.00003 -0.00001 -0.00003 -0.00004 1.98258 A17 1.98316 -0.00004 0.00001 0.00000 0.00001 1.98317 A18 1.86864 0.00000 -0.00000 -0.00000 -0.00000 1.86864 A19 1.84059 -0.00000 0.00000 -0.00002 -0.00001 1.84058 A20 1.98334 0.00003 -0.00001 -0.00000 -0.00001 1.98333 A21 1.98235 -0.00003 0.00001 0.00002 0.00002 1.98238 A22 1.89355 -0.00000 0.00000 -0.00002 -0.00001 1.89354 A23 1.89224 0.00000 -0.00000 0.00003 0.00003 1.89227 A24 1.86862 -0.00000 -0.00000 -0.00001 -0.00002 1.86860 A25 1.88297 -0.00000 0.00000 0.00001 0.00001 1.88298 A26 2.18114 -0.00000 0.00000 -0.00002 -0.00002 2.18112 A27 2.21908 0.00000 -0.00000 0.00001 0.00001 2.21909 A28 2.09647 0.00000 0.00000 0.00002 0.00002 2.09649 A29 2.08907 0.00000 -0.00001 0.00002 0.00002 2.08909 A30 2.09764 -0.00001 0.00000 -0.00004 -0.00004 2.09760 A31 2.09426 -0.00000 0.00000 -0.00002 -0.00001 2.09425 A32 2.09444 0.00000 -0.00000 -0.00001 -0.00001 2.09443 A33 2.09448 0.00000 0.00000 0.00002 0.00002 2.09450 A34 2.09633 0.00000 -0.00000 0.00000 -0.00000 2.09633 A35 2.09766 -0.00000 0.00001 -0.00002 -0.00002 2.09765 A36 2.08919 0.00000 -0.00001 0.00002 0.00002 2.08921 A37 2.08678 0.00000 0.00000 0.00001 0.00001 2.08680 A38 2.08951 0.00000 -0.00000 -0.00000 -0.00001 2.08951 A39 2.10688 -0.00000 0.00000 -0.00001 -0.00001 2.10687 D1 -3.13638 -0.00013 0.00003 0.00011 0.00014 -3.13625 D2 -0.00763 0.00012 0.00001 -0.00005 -0.00003 -0.00767 D3 0.01186 -0.00015 0.00000 0.00010 0.00010 0.01196 D4 3.14062 0.00010 -0.00002 -0.00005 -0.00007 3.14055 D5 0.00682 -0.00004 -0.00002 0.00012 0.00010 0.00693 D6 -3.13717 -0.00003 -0.00001 -0.00001 -0.00003 -3.13719 D7 -3.14149 -0.00003 0.00001 0.00013 0.00014 -3.14135 D8 -0.00229 -0.00002 0.00002 -0.00001 0.00001 -0.00228 D9 1.78023 0.00068 0.00000 0.00000 0.00000 1.78024 D10 -1.32049 0.00040 0.00002 -0.00030 -0.00027 -1.32076 D11 -1.34865 0.00043 0.00002 0.00015 0.00017 -1.34848 D12 1.83381 0.00015 0.00004 -0.00015 -0.00011 1.83371 D13 0.00311 -0.00012 0.00000 -0.00001 -0.00001 0.00310 D14 -3.13385 -0.00010 -0.00000 -0.00004 -0.00004 -3.13389 D15 3.13187 0.00013 -0.00001 -0.00017 -0.00018 3.13169 D16 -0.00509 0.00015 -0.00002 -0.00019 -0.00021 -0.00530 D17 0.02218 -0.00016 0.00004 -0.00011 -0.00007 0.02211 D18 -3.12089 -0.00015 0.00005 -0.00012 -0.00007 -3.12096 D19 3.12661 0.00010 0.00002 0.00017 0.00018 3.12679 D20 -0.01647 0.00011 0.00002 0.00015 0.00018 -0.01629 D21 3.12517 0.00015 -0.00002 0.00012 0.00010 3.12527 D22 -0.01627 0.00016 -0.00004 0.00012 0.00009 -0.01619 D23 0.02077 -0.00011 0.00000 -0.00015 -0.00015 0.02062 D24 -3.12068 -0.00010 -0.00001 -0.00015 -0.00017 -3.12084 D25 0.00517 -0.00006 -0.00004 -0.00008 -0.00013 0.00504 D26 2.13425 -0.00003 -0.00006 -0.00010 -0.00016 2.13410 D27 -2.12541 -0.00003 -0.00006 -0.00010 -0.00016 -2.12557 D28 -3.13795 -0.00005 -0.00003 -0.00010 -0.00013 -3.13808 D29 -1.00886 -0.00001 -0.00005 -0.00011 -0.00016 -1.00902 D30 1.01466 -0.00001 -0.00005 -0.00012 -0.00017 1.01450 D31 0.00650 0.00000 0.00004 -0.00000 0.00004 0.00654 D32 2.07824 0.00002 0.00005 -0.00003 0.00001 2.07825 D33 -2.06309 0.00002 0.00004 -0.00004 -0.00000 -2.06309 D34 -2.06298 -0.00002 0.00005 -0.00002 0.00004 -2.06294 D35 0.00876 -0.00000 0.00006 -0.00005 0.00001 0.00877 D36 2.15062 -0.00000 0.00005 -0.00006 -0.00000 2.15062 D37 2.07825 -0.00001 0.00006 0.00001 0.00006 2.07831 D38 -2.13320 0.00000 0.00006 -0.00002 0.00004 -2.13316 D39 0.00866 -0.00000 0.00006 -0.00003 0.00002 0.00869 D40 -0.01607 0.00006 -0.00003 0.00009 0.00006 -0.01601 D41 3.12537 0.00005 -0.00001 0.00009 0.00008 3.12545 D42 -2.14680 0.00003 -0.00003 0.00011 0.00009 -2.14671 D43 0.99464 0.00001 -0.00001 0.00011 0.00010 0.99475 D44 2.11279 0.00003 -0.00002 0.00012 0.00010 2.11289 D45 -1.02895 0.00001 -0.00000 0.00012 0.00011 -1.02884 D46 -0.00154 -0.00003 0.00001 -0.00013 -0.00013 -0.00167 D47 3.13893 0.00001 0.00000 -0.00003 -0.00003 3.13890 D48 -3.14073 -0.00004 0.00000 -0.00000 0.00000 -3.14073 D49 -0.00025 -0.00001 -0.00000 0.00010 0.00010 -0.00015 D50 -0.00302 0.00003 0.00001 0.00007 0.00008 -0.00294 D51 3.13903 0.00004 -0.00002 -0.00000 -0.00002 3.13901 D52 3.13969 -0.00001 0.00001 -0.00003 -0.00002 3.13967 D53 -0.00145 0.00001 -0.00001 -0.00010 -0.00012 -0.00157 D54 0.00224 0.00005 -0.00001 0.00000 -0.00001 0.00223 D55 3.13916 0.00003 -0.00001 0.00002 0.00001 3.13917 D56 -3.13980 0.00003 0.00001 0.00008 0.00009 -3.13971 D57 -0.00289 0.00002 0.00002 0.00010 0.00012 -0.00277 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.020886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4335 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5217 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5316 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5216 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.204 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5539 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.753 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.692 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.699 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6583 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6386 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3016 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3582 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3037 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9718 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8784 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1498 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4616 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4031 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4961 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5962 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6265 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0652 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4581 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6372 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5804 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4924 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4174 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0639 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.886 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9702 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1438 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.119 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6951 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1857 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9924 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0025 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.005 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1109 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1872 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7018 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5639 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7202 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7153 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.7016 -DE/DX = -0.0001 ! ! D2 D(14,1,2,17) -0.4373 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.6797 -DE/DX = -0.0001 ! ! D4 D(22,1,2,17) 179.944 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.3909 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.7463 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.9941 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.1313 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 102.0 -DE/DX = 0.0007 ! ! D10 D(1,2,3,8) -75.6584 -DE/DX = 0.0004 ! ! D11 D(17,2,3,4) -77.2719 -DE/DX = 0.0004 ! ! D12 D(17,2,3,8) 105.0697 -DE/DX = 0.0002 ! ! D13 D(1,2,17,16) 0.1779 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.5566 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.4427 -DE/DX = 0.0001 ! ! D16 D(3,2,17,18) -0.2919 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) 1.271 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.8139 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) 179.1415 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -0.9434 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.0591 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) -0.9324 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.1899 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.8015 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.2962 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.2837 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.7768 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.791 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.8035 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.136 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.3723 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.0742 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.2063 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.1998 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.5021 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.2217 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.075 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.2232 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.4964 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.9205 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 179.0707 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -123.0023 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 56.989 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.054 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.9547 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.0885 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.8476 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9506 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0145 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1729 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.853 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8909 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0831 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.1286 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.8604 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.8973 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.1654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01708237 RMS(Int)= 0.00737617 Iteration 2 RMS(Cart)= 0.00015500 RMS(Int)= 0.00737550 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00737550 Iteration 1 RMS(Cart)= 0.01009585 RMS(Int)= 0.00435379 Iteration 2 RMS(Cart)= 0.00596420 RMS(Int)= 0.00485174 Iteration 3 RMS(Cart)= 0.00352212 RMS(Int)= 0.00552709 Iteration 4 RMS(Cart)= 0.00207956 RMS(Int)= 0.00601548 Iteration 5 RMS(Cart)= 0.00122771 RMS(Int)= 0.00632741 Iteration 6 RMS(Cart)= 0.00072476 RMS(Int)= 0.00651850 Iteration 7 RMS(Cart)= 0.00042783 RMS(Int)= 0.00663350 Iteration 8 RMS(Cart)= 0.00025255 RMS(Int)= 0.00670211 Iteration 9 RMS(Cart)= 0.00014908 RMS(Int)= 0.00674285 Iteration 10 RMS(Cart)= 0.00008800 RMS(Int)= 0.00676698 Iteration 11 RMS(Cart)= 0.00005195 RMS(Int)= 0.00678125 Iteration 12 RMS(Cart)= 0.00003066 RMS(Int)= 0.00678968 Iteration 13 RMS(Cart)= 0.00001810 RMS(Int)= 0.00679467 Iteration 14 RMS(Cart)= 0.00001068 RMS(Int)= 0.00679761 Iteration 15 RMS(Cart)= 0.00000631 RMS(Int)= 0.00679935 Iteration 16 RMS(Cart)= 0.00000372 RMS(Int)= 0.00680037 Iteration 17 RMS(Cart)= 0.00000220 RMS(Int)= 0.00680098 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.00680133 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00680155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230344 -0.952203 0.405015 2 6 0 0.008208 0.009646 1.379356 3 7 0 1.250007 0.002418 2.095529 4 6 0 2.258057 0.957546 1.898885 5 8 0 2.198540 1.873552 1.119869 6 6 0 3.409894 0.619925 2.834154 7 6 0 2.961694 -0.628732 3.599876 8 6 0 1.576346 -0.958166 3.063509 9 8 0 0.868296 -1.874759 3.392386 10 1 0 3.606252 -1.495557 3.448188 11 1 0 2.885963 -0.470583 4.676621 12 1 0 4.308390 0.470855 2.233716 13 1 0 3.595189 1.479630 3.479668 14 6 0 -1.442536 -0.953774 -0.274562 15 6 0 -2.409465 0.001815 0.020521 16 6 0 -2.166125 0.957234 1.001823 17 6 0 -0.957600 0.959688 1.688124 18 1 0 -0.758793 1.697433 2.455243 19 1 0 -2.918001 1.700743 1.236397 20 1 0 -3.353204 -0.000338 -0.511373 21 1 0 -1.630585 -1.702159 -1.034712 22 1 0 0.527018 -1.694212 0.185684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389748 0.000000 3 N 2.441429 1.433534 0.000000 4 C 3.474324 2.496046 1.402535 0.000000 5 O 3.794125 2.887738 2.313605 1.203940 0.000000 6 C 4.650122 3.749713 2.364740 1.521659 2.444940 7 C 4.527789 3.749842 2.364589 2.429971 3.604756 8 C 3.214304 2.496415 1.402214 2.343295 3.490485 9 O 3.313986 2.888429 2.313295 3.490549 4.580798 10 H 4.927027 4.414931 3.102499 3.199326 4.330544 11 H 5.309419 4.402732 3.092267 3.185850 4.314858 12 H 5.096012 4.408424 3.097133 2.133740 2.767612 13 H 5.477408 4.408922 3.098044 2.135268 2.770281 14 C 1.389690 2.401725 3.712334 4.698021 4.816185 15 C 2.409680 2.773380 4.206827 5.121272 5.093689 16 C 2.783771 2.401703 3.711849 4.514211 4.461375 17 C 2.414663 1.389498 2.440466 3.222557 3.334559 18 H 3.391647 2.143467 2.652876 3.155685 3.249624 19 H 3.866888 3.382743 4.581999 5.270940 5.120784 20 H 3.390881 3.856689 5.290132 6.181677 6.082292 21 H 2.143811 3.382845 4.582772 5.549915 5.664814 22 H 1.082719 2.144096 2.654953 3.600469 4.049151 6 7 8 9 10 6 C 0.000000 7 C 1.531783 0.000000 8 C 2.429995 1.521645 0.000000 9 O 3.604829 2.444984 1.204009 0.000000 10 H 2.211528 1.090802 2.134779 2.764653 0.000000 11 H 2.204177 1.090929 2.134236 2.773436 1.754547 12 H 1.090890 2.211126 3.192917 4.321882 2.415516 13 H 1.090924 2.204758 3.192454 4.323828 2.975374 14 C 5.973837 5.874876 4.500710 4.431103 6.296241 15 C 6.493345 6.485270 5.105686 5.063075 7.083775 16 C 5.879048 5.963195 4.682456 4.789852 6.732103 17 C 4.528116 4.640985 3.462763 3.777896 5.473097 18 H 4.322332 4.534672 3.588185 4.035618 5.498612 19 H 6.615380 6.751541 5.532386 5.636360 7.594355 20 H 7.570784 7.561427 6.164226 6.047632 8.145417 21 H 6.765104 6.612161 5.256743 5.086590 6.896632 22 H 4.547593 4.326615 3.150354 3.229861 4.490554 11 12 13 14 15 11 H 0.000000 12 H 2.979495 0.000000 13 H 2.395626 1.754617 0.000000 14 C 6.594209 6.433830 6.737535 0.000000 15 C 7.067105 7.088568 7.085584 1.391106 0.000000 16 C 6.408306 6.608590 6.293278 2.409292 1.391040 17 C 5.074422 5.316698 4.920148 2.783637 2.409633 18 H 4.787385 5.218228 4.478174 3.866295 3.395248 19 H 7.087721 7.397837 6.892228 3.392117 2.150190 20 H 8.127952 8.152150 8.148551 2.148434 1.083309 21 H 7.384802 7.118710 7.603428 1.083176 2.150280 22 H 5.218275 4.814636 5.507928 2.153885 3.395103 16 17 18 19 20 16 C 0.000000 17 C 1.389801 0.000000 18 H 2.154277 1.082711 0.000000 19 H 1.083120 2.143920 2.479471 0.000000 20 H 2.148456 3.390922 4.291178 2.477454 0.000000 21 H 3.392145 3.866804 4.949448 4.288954 2.477397 22 H 3.866429 3.391844 4.278723 4.949534 4.290830 21 22 21 H 0.000000 22 H 2.478847 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193821 0.5853332 0.4970674 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.8742903492 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005551 0.031655 -0.009686 Rot= 0.999980 -0.005576 -0.000008 -0.002823 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892950016 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354727 0.000195830 -0.000285309 2 6 -0.000737347 -0.001635990 0.001555502 3 7 -0.000173349 0.000748402 -0.000849192 4 6 0.000014766 -0.000091823 0.000391363 5 8 -0.000049352 0.000060362 0.000112052 6 6 -0.000065524 0.000122639 0.000112197 7 6 -0.000081825 0.000166146 0.000119434 8 6 0.000249415 -0.000415948 -0.000330972 9 8 0.000103328 0.000109295 0.000111436 10 1 0.000180185 0.000196588 -0.000175066 11 1 -0.000106250 -0.000299588 0.000024835 12 1 -0.000025971 -0.000285364 0.000145670 13 1 0.000068999 0.000138520 -0.000247584 14 6 0.000000037 0.000074317 0.000001182 15 6 -0.000095513 -0.000124362 0.000052269 16 6 0.000156324 0.000057413 -0.000046017 17 6 0.000290714 0.000843229 -0.000643793 18 1 -0.000048600 0.000041542 -0.000119456 19 1 0.000007970 -0.000018018 0.000022361 20 1 0.000013185 0.000025289 -0.000015572 21 1 0.000004406 0.000013201 0.000063165 22 1 -0.000060324 0.000078321 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635990 RMS 0.000380118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808112 RMS 0.000158552 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00448 0.00835 0.01803 0.01978 Eigenvalues --- 0.02106 0.02210 0.02226 0.02277 0.02299 Eigenvalues --- 0.02524 0.02657 0.02760 0.03528 0.03783 Eigenvalues --- 0.04836 0.05188 0.05622 0.08360 0.08646 Eigenvalues --- 0.09067 0.10630 0.15043 0.15194 0.15544 Eigenvalues --- 0.15972 0.15988 0.18170 0.20343 0.21270 Eigenvalues --- 0.22217 0.23442 0.23783 0.24864 0.25620 Eigenvalues --- 0.26625 0.28480 0.29136 0.31103 0.34538 Eigenvalues --- 0.34677 0.34696 0.34720 0.35249 0.35598 Eigenvalues --- 0.35612 0.35646 0.35801 0.36256 0.39332 Eigenvalues --- 0.41103 0.43182 0.45138 0.46776 0.47689 Eigenvalues --- 0.47767 0.48285 0.97361 1.017191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84511429D-04 EMin= 6.40796482D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03470241 RMS(Int)= 0.00040153 Iteration 2 RMS(Cart)= 0.00068273 RMS(Int)= 0.00007251 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007251 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62624 -0.00010 0.00000 0.00018 0.00021 2.62645 R2 2.62613 -0.00001 0.00000 -0.00015 -0.00015 2.62599 R3 2.04604 -0.00010 0.00000 -0.00039 -0.00039 2.04565 R4 2.70899 -0.00020 0.00000 -0.00111 -0.00111 2.70788 R5 2.62577 0.00019 0.00000 0.00040 0.00042 2.62619 R6 2.65041 -0.00003 0.00000 0.00072 0.00076 2.65117 R7 2.64980 0.00020 0.00000 0.00098 0.00102 2.65082 R8 2.27512 -0.00002 0.00000 -0.00002 -0.00002 2.27510 R9 2.87552 -0.00006 0.00000 -0.00065 -0.00066 2.87486 R10 2.89465 -0.00015 0.00000 -0.00069 -0.00073 2.89392 R11 2.06148 -0.00006 0.00000 -0.00013 -0.00013 2.06135 R12 2.06155 -0.00003 0.00000 -0.00013 -0.00013 2.06141 R13 2.87549 -0.00003 0.00000 -0.00048 -0.00050 2.87499 R14 2.06132 -0.00003 0.00000 0.00002 0.00002 2.06134 R15 2.06156 -0.00001 0.00000 -0.00003 -0.00003 2.06153 R16 2.27525 -0.00011 0.00000 -0.00014 -0.00014 2.27511 R17 2.62881 -0.00002 0.00000 0.00006 0.00003 2.62884 R18 2.04691 -0.00005 0.00000 -0.00011 -0.00011 2.04680 R19 2.62868 0.00001 0.00000 -0.00006 -0.00008 2.62860 R20 2.04716 -0.00000 0.00000 -0.00005 -0.00005 2.04711 R21 2.62634 -0.00011 0.00000 -0.00017 -0.00017 2.62618 R22 2.04680 -0.00001 0.00000 -0.00001 -0.00001 2.04679 R23 2.04603 -0.00007 0.00000 -0.00034 -0.00034 2.04569 A1 2.08674 -0.00005 0.00000 -0.00042 -0.00039 2.08635 A2 2.09009 0.00003 0.00000 0.00058 0.00055 2.09064 A3 2.10635 0.00002 0.00000 -0.00017 -0.00020 2.10616 A4 2.08916 -0.00013 0.00000 0.00063 0.00032 2.08948 A5 2.10563 0.00004 0.00000 0.00029 0.00009 2.10571 A6 2.08810 0.00010 0.00000 0.00006 -0.00024 2.08786 A7 2.15211 0.00020 0.00000 0.00072 0.00033 2.15244 A8 2.15308 0.00003 0.00000 0.00080 0.00041 2.15349 A9 1.97799 -0.00023 0.00000 -0.00144 -0.00169 1.97630 A10 2.18135 -0.00008 0.00000 0.00019 0.00016 2.18152 A11 1.88260 0.00017 0.00000 0.00056 0.00061 1.88322 A12 2.21923 -0.00009 0.00000 -0.00075 -0.00078 2.21845 A13 1.84069 -0.00002 0.00000 0.00031 0.00027 1.84096 A14 1.89175 0.00017 0.00000 -0.00012 -0.00011 1.89164 A15 1.89379 -0.00013 0.00000 -0.00007 -0.00007 1.89373 A16 1.98750 -0.00025 0.00000 -0.00503 -0.00503 1.98247 A17 1.97828 0.00024 0.00000 0.00494 0.00495 1.98323 A18 1.86866 -0.00000 0.00000 -0.00002 -0.00002 1.86864 A19 1.84073 0.00001 0.00000 -0.00021 -0.00025 1.84047 A20 1.98818 -0.00027 0.00000 -0.00471 -0.00470 1.98348 A21 1.97744 0.00026 0.00000 0.00502 0.00503 1.98247 A22 1.89327 0.00015 0.00000 0.00033 0.00034 1.89361 A23 1.89240 -0.00016 0.00000 -0.00022 -0.00022 1.89219 A24 1.86866 0.00000 0.00000 -0.00019 -0.00019 1.86847 A25 1.88274 0.00007 0.00000 0.00072 0.00076 1.88350 A26 2.18122 0.00009 0.00000 0.00009 0.00007 2.18129 A27 2.21922 -0.00016 0.00000 -0.00080 -0.00083 2.21840 A28 2.09647 0.00006 0.00000 0.00056 0.00055 2.09702 A29 2.08909 -0.00004 0.00000 -0.00028 -0.00028 2.08880 A30 2.09763 -0.00002 0.00000 -0.00028 -0.00028 2.09736 A31 2.09423 -0.00002 0.00000 -0.00035 -0.00039 2.09384 A32 2.09441 0.00002 0.00000 0.00011 0.00013 2.09454 A33 2.09454 0.00000 0.00000 0.00026 0.00027 2.09481 A34 2.09634 0.00003 0.00000 0.00031 0.00030 2.09665 A35 2.09766 -0.00000 0.00000 -0.00009 -0.00009 2.09757 A36 2.08918 -0.00003 0.00000 -0.00022 -0.00021 2.08896 A37 2.08688 -0.00005 0.00000 -0.00016 -0.00012 2.08676 A38 2.08944 0.00011 0.00000 0.00049 0.00047 2.08990 A39 2.10685 -0.00005 0.00000 -0.00032 -0.00034 2.10650 D1 3.12615 0.00024 0.00000 0.02249 0.02249 -3.13455 D2 0.01078 -0.00031 0.00000 -0.02089 -0.02088 -0.01010 D3 -0.01130 0.00030 0.00000 0.02763 0.02763 0.01633 D4 -3.12667 -0.00024 0.00000 -0.01574 -0.01574 3.14078 D5 -0.00038 0.00013 0.00000 0.01021 0.01021 0.00983 D6 3.14109 0.00011 0.00000 0.00640 0.00640 -3.13570 D7 3.13702 0.00006 0.00000 0.00502 0.00502 -3.14114 D8 -0.00469 0.00004 0.00000 0.00121 0.00121 -0.00348 D9 1.88495 0.00015 0.00000 0.00000 -0.00000 1.88495 D10 -1.25884 0.00027 0.00000 0.05218 0.05220 -1.20665 D11 -1.28260 0.00069 0.00000 0.04294 0.04293 -1.23967 D12 1.85679 0.00081 0.00000 0.09511 0.09513 1.95191 D13 -0.01535 0.00028 0.00000 0.01889 0.01889 0.00354 D14 3.13333 0.00028 0.00000 0.01836 0.01836 -3.13150 D15 -3.13073 -0.00026 0.00000 -0.02446 -0.02445 3.12800 D16 0.01794 -0.00026 0.00000 -0.02499 -0.02498 -0.00704 D17 -0.00244 0.00002 0.00000 0.02995 0.02994 0.02750 D18 3.14009 0.00000 0.00000 0.02695 0.02694 -3.11616 D19 3.14116 -0.00008 0.00000 -0.01751 -0.01749 3.12367 D20 0.00050 -0.00010 0.00000 -0.02051 -0.02049 -0.01999 D21 -3.13576 -0.00000 0.00000 -0.02578 -0.02577 3.12166 D22 0.00838 -0.00000 0.00000 -0.02813 -0.02812 -0.01974 D23 0.00383 0.00010 0.00000 0.02171 0.02169 0.02552 D24 -3.13522 0.00010 0.00000 0.01936 0.01934 -3.11587 D25 -0.00453 0.00006 0.00000 0.01052 0.01052 0.00599 D26 2.13021 -0.00016 0.00000 0.00468 0.00467 2.13488 D27 -2.12946 -0.00015 0.00000 0.00455 0.00455 -2.12491 D28 3.13802 0.00004 0.00000 0.00743 0.00744 -3.13773 D29 -1.01043 -0.00018 0.00000 0.00159 0.00159 -1.00884 D30 1.01309 -0.00017 0.00000 0.00146 0.00147 1.01456 D31 0.00654 -0.00000 0.00000 0.00181 0.00181 0.00835 D32 2.08072 0.00005 0.00000 -0.00056 -0.00056 2.08016 D33 -2.06063 0.00004 0.00000 -0.00053 -0.00053 -2.06117 D34 -2.06538 -0.00005 0.00000 0.00456 0.00456 -2.06081 D35 0.00880 0.00000 0.00000 0.00219 0.00219 0.01100 D36 2.15064 -0.00000 0.00000 0.00222 0.00222 2.15286 D37 2.07584 -0.00004 0.00000 0.00464 0.00464 2.08048 D38 -2.13317 0.00001 0.00000 0.00227 0.00227 -2.13090 D39 0.00867 0.00000 0.00000 0.00230 0.00230 0.01096 D40 -0.00643 -0.00006 0.00000 -0.01356 -0.01356 -0.01999 D41 3.13254 -0.00006 0.00000 -0.01114 -0.01114 3.12140 D42 -2.14281 0.00017 0.00000 -0.00804 -0.00804 -2.15085 D43 0.99616 0.00017 0.00000 -0.00562 -0.00561 0.99055 D44 2.11679 0.00017 0.00000 -0.00787 -0.00788 2.10891 D45 -1.02742 0.00017 0.00000 -0.00546 -0.00546 -1.03288 D46 -0.00532 0.00008 0.00000 0.00226 0.00226 -0.00306 D47 3.14011 -0.00003 0.00000 -0.00232 -0.00232 3.13779 D48 3.13639 0.00010 0.00000 0.00610 0.00609 -3.14070 D49 -0.00136 -0.00001 0.00000 0.00151 0.00151 0.00015 D50 0.00071 -0.00011 0.00000 -0.00428 -0.00428 -0.00356 D51 -3.13811 -0.00011 0.00000 -0.00691 -0.00691 3.13816 D52 3.13847 0.00000 0.00000 0.00031 0.00031 3.13877 D53 -0.00036 0.00001 0.00000 -0.00232 -0.00232 -0.00268 D54 0.00954 -0.00007 0.00000 -0.00621 -0.00621 0.00333 D55 -3.13921 -0.00007 0.00000 -0.00568 -0.00567 3.13830 D56 -3.13481 -0.00007 0.00000 -0.00360 -0.00359 -3.13840 D57 -0.00037 -0.00007 0.00000 -0.00306 -0.00306 -0.00343 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.113681 0.001800 NO RMS Displacement 0.034768 0.001200 NO Predicted change in Energy=-9.446356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241317 -0.967714 0.443084 2 6 0 -0.010366 0.001833 1.411767 3 7 0 1.230752 0.008976 2.127946 4 6 0 2.231667 0.971064 1.925980 5 8 0 2.153584 1.898826 1.162690 6 6 0 3.401657 0.626603 2.835291 7 6 0 2.979630 -0.642420 3.581377 8 6 0 1.590743 -0.977154 3.058359 9 8 0 0.903343 -1.914764 3.371134 10 1 0 3.633590 -1.495900 3.397586 11 1 0 2.918675 -0.513084 4.662881 12 1 0 4.290524 0.494228 2.217000 13 1 0 3.591988 1.476854 3.491652 14 6 0 -1.442804 -0.966060 -0.255090 15 6 0 -2.401766 0.007096 0.006798 16 6 0 -2.159840 0.978970 0.972098 17 6 0 -0.963303 0.977468 1.678922 18 1 0 -0.764227 1.731243 2.429967 19 1 0 -2.902735 1.740179 1.176569 20 1 0 -3.336147 0.008317 -0.541323 21 1 0 -1.627423 -1.723867 -1.006614 22 1 0 0.510976 -1.720694 0.245842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389858 0.000000 3 N 2.441244 1.432947 0.000000 4 C 3.474693 2.496105 1.402938 0.000000 5 O 3.804002 2.888477 2.314059 1.203931 0.000000 6 C 4.640664 3.749488 2.365297 1.521308 2.444142 7 C 4.508792 3.749980 2.365449 2.429633 3.604210 8 C 3.193149 2.496644 1.402752 2.342780 3.490216 9 O 3.283387 2.889174 2.313761 3.490118 4.580807 10 H 4.901324 4.411927 3.106488 3.196393 4.325430 11 H 5.291401 4.406151 3.089907 3.188307 4.319029 12 H 5.081499 4.403238 3.099291 2.133297 2.766039 13 H 5.473930 4.413453 3.096739 2.134859 2.769680 14 C 1.389612 2.401480 3.711800 4.691616 4.811619 15 C 2.410008 2.773583 4.206479 5.106976 5.066157 16 C 2.783911 2.401738 3.711198 4.493917 4.414531 17 C 2.415014 1.389721 2.439975 3.204515 3.290955 18 H 3.391977 2.143804 2.652803 3.131653 3.185545 19 H 3.867018 3.382745 4.581255 5.245497 5.058826 20 H 3.391115 3.856866 5.289760 6.165632 6.051019 21 H 2.143520 3.382525 4.582289 5.545750 5.667962 22 H 1.082510 2.144360 2.655589 3.609600 4.079178 6 7 8 9 10 6 C 0.000000 7 C 1.531395 0.000000 8 C 2.429240 1.521381 0.000000 9 O 3.603782 2.444183 1.203935 0.000000 10 H 2.207938 1.090812 2.134806 2.762317 0.000000 11 H 2.207316 1.090914 2.133836 2.773965 1.754423 12 H 1.090821 2.207246 3.187737 4.313729 2.405402 13 H 1.090854 2.207794 3.196073 4.329713 2.974533 14 C 5.962872 5.863544 4.492380 4.421985 6.276349 15 C 6.485668 6.492990 5.120635 5.092745 7.083923 16 C 5.875875 5.987603 4.716543 4.848934 6.750689 17 C 4.529147 4.667986 3.499506 3.835747 5.495706 18 H 4.328869 4.580009 3.643648 4.118246 5.539994 19 H 6.613378 6.786906 5.578205 5.714976 7.624216 20 H 7.561865 7.570281 6.180866 6.081022 8.145852 21 H 6.751044 6.591216 5.238147 5.060227 6.864926 22 H 4.535537 4.287508 3.103064 3.155799 4.442381 11 12 13 14 15 11 H 0.000000 12 H 2.979762 0.000000 13 H 2.405199 1.754492 0.000000 14 C 6.588940 6.412076 6.734615 0.000000 15 C 7.089203 7.064633 7.087276 1.391124 0.000000 16 C 6.452862 6.587256 6.299172 2.408998 1.390996 17 C 5.118155 5.303371 4.928088 2.783456 2.409730 18 H 4.856611 5.208268 4.490935 3.865934 3.394992 19 H 7.149852 7.374134 6.900027 3.391869 2.150096 20 H 8.153428 8.124688 8.149879 2.148508 1.083284 21 H 7.367237 7.094626 7.597451 1.083117 2.150080 22 H 5.173546 4.803783 5.500203 2.153523 3.395065 16 17 18 19 20 16 C 0.000000 17 C 1.389713 0.000000 18 H 2.153842 1.082533 0.000000 19 H 1.083116 2.143708 2.478771 0.000000 20 H 2.148559 3.391036 4.290899 2.477569 0.000000 21 H 3.391769 3.866571 4.949039 4.288628 2.477235 22 H 3.866379 3.392240 4.279301 4.949477 4.290624 21 22 21 H 0.000000 22 H 2.478185 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6194193 0.5877160 0.4952935 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0136924860 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006092 0.018776 0.011398 Rot= 0.999988 -0.004072 0.000030 -0.002726 Ang= -0.56 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893040652 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385729 -0.000597830 0.000617542 2 6 0.000401672 0.001159756 -0.000588146 3 7 0.000314712 -0.001137554 -0.000727260 4 6 -0.000435316 0.000553569 0.000669794 5 8 0.000026161 -0.000040824 0.000036099 6 6 0.000079091 -0.000002257 0.000025856 7 6 0.000001058 -0.000022419 -0.000016403 8 6 0.000057097 0.000133110 -0.000050350 9 8 -0.000042689 -0.000084242 0.000050246 10 1 -0.000006213 0.000019973 -0.000006520 11 1 -0.000013481 0.000010694 -0.000008461 12 1 0.000008031 0.000008944 -0.000001887 13 1 0.000003783 0.000002800 0.000001865 14 6 0.000018448 0.000029415 -0.000064830 15 6 -0.000014459 -0.000043983 0.000051066 16 6 0.000004141 0.000002846 -0.000028804 17 6 0.000009699 0.000023573 0.000055939 18 1 -0.000019582 0.000002415 -0.000025377 19 1 0.000008189 -0.000006299 0.000021782 20 1 -0.000004150 0.000012909 -0.000006300 21 1 0.000018427 -0.000012682 0.000007615 22 1 -0.000028890 -0.000011914 -0.000013466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159756 RMS 0.000293156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854662 RMS 0.000124255 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 19 out of 61 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= -9.06D-05 DEPred=-9.45D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.1548D+00 4.5896D-01 Trust test= 9.59D-01 RLast= 1.53D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00463 0.00837 0.01814 0.01979 Eigenvalues --- 0.02107 0.02206 0.02225 0.02277 0.02301 Eigenvalues --- 0.02525 0.02650 0.02762 0.03528 0.03785 Eigenvalues --- 0.04836 0.05191 0.05622 0.08358 0.08650 Eigenvalues --- 0.09060 0.10625 0.15039 0.15184 0.15546 Eigenvalues --- 0.15972 0.15988 0.18185 0.20351 0.21272 Eigenvalues --- 0.22216 0.23445 0.23790 0.24849 0.25613 Eigenvalues --- 0.26628 0.28479 0.29132 0.31093 0.34539 Eigenvalues --- 0.34677 0.34697 0.34720 0.35248 0.35598 Eigenvalues --- 0.35612 0.35646 0.35801 0.36258 0.39334 Eigenvalues --- 0.41105 0.43184 0.45146 0.46782 0.47697 Eigenvalues --- 0.47769 0.48292 0.97372 1.017221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00049407D-07 EMin= 6.41252626D-04 Quartic linear search produced a step of -0.02147. Iteration 1 RMS(Cart)= 0.00093176 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62645 0.00008 -0.00000 0.00015 0.00015 2.62660 R2 2.62599 -0.00001 0.00000 -0.00003 -0.00003 2.62596 R3 2.04565 -0.00001 0.00001 -0.00002 -0.00002 2.04563 R4 2.70788 -0.00002 0.00002 -0.00019 -0.00017 2.70771 R5 2.62619 0.00001 -0.00001 0.00005 0.00004 2.62623 R6 2.65117 0.00002 -0.00002 0.00011 0.00010 2.65127 R7 2.65082 -0.00002 -0.00002 -0.00004 -0.00006 2.65076 R8 2.27510 -0.00006 0.00000 -0.00006 -0.00006 2.27504 R9 2.87486 0.00004 0.00001 0.00010 0.00011 2.87497 R10 2.89392 -0.00002 0.00002 -0.00009 -0.00008 2.89384 R11 2.06135 0.00001 0.00000 0.00001 0.00002 2.06137 R12 2.06141 0.00000 0.00000 0.00000 0.00001 2.06142 R13 2.87499 0.00001 0.00001 -0.00002 -0.00001 2.87498 R14 2.06134 -0.00002 -0.00000 -0.00005 -0.00005 2.06129 R15 2.06153 -0.00001 0.00000 -0.00002 -0.00002 2.06151 R16 2.27511 0.00010 0.00000 0.00011 0.00011 2.27522 R17 2.62884 0.00001 -0.00000 0.00001 0.00001 2.62886 R18 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04679 R19 2.62860 0.00001 0.00000 0.00000 0.00001 2.62861 R20 2.04711 0.00001 0.00000 0.00001 0.00001 2.04712 R21 2.62618 -0.00000 0.00000 -0.00001 -0.00001 2.62617 R22 2.04679 -0.00001 0.00000 -0.00001 -0.00001 2.04678 R23 2.04569 -0.00002 0.00001 -0.00006 -0.00005 2.04564 A1 2.08635 0.00001 0.00001 0.00007 0.00008 2.08643 A2 2.09064 0.00003 -0.00001 0.00019 0.00018 2.09082 A3 2.10616 -0.00004 0.00000 -0.00026 -0.00026 2.10590 A4 2.08948 0.00003 -0.00001 0.00009 0.00009 2.08958 A5 2.10571 -0.00001 -0.00000 -0.00007 -0.00007 2.10564 A6 2.08786 -0.00002 0.00001 -0.00002 -0.00001 2.08785 A7 2.15244 0.00002 -0.00001 0.00007 0.00007 2.15251 A8 2.15349 0.00004 -0.00001 0.00016 0.00016 2.15365 A9 1.97630 -0.00004 0.00004 -0.00022 -0.00018 1.97612 A10 2.18152 0.00000 -0.00000 -0.00001 -0.00001 2.18150 A11 1.88322 0.00005 -0.00001 0.00020 0.00019 1.88341 A12 2.21845 -0.00005 0.00002 -0.00019 -0.00017 2.21827 A13 1.84096 -0.00005 -0.00001 -0.00018 -0.00018 1.84078 A14 1.89164 0.00002 0.00000 0.00001 0.00001 1.89165 A15 1.89373 0.00002 0.00000 0.00004 0.00004 1.89377 A16 1.98247 0.00006 0.00011 0.00006 0.00016 1.98264 A17 1.98323 -0.00003 -0.00011 0.00010 -0.00001 1.98322 A18 1.86864 -0.00001 0.00000 -0.00002 -0.00002 1.86862 A19 1.84047 0.00003 0.00001 0.00011 0.00012 1.84059 A20 1.98348 0.00003 0.00010 -0.00012 -0.00002 1.98346 A21 1.98247 -0.00005 -0.00011 0.00001 -0.00010 1.98237 A22 1.89361 -0.00001 -0.00001 0.00001 0.00000 1.89361 A23 1.89219 -0.00001 0.00000 -0.00012 -0.00012 1.89207 A24 1.86847 0.00001 0.00000 0.00011 0.00012 1.86859 A25 1.88350 0.00002 -0.00002 0.00010 0.00009 1.88358 A26 2.18129 0.00002 -0.00000 0.00011 0.00011 2.18140 A27 2.21840 -0.00004 0.00002 -0.00021 -0.00020 2.21820 A28 2.09702 -0.00001 -0.00001 -0.00002 -0.00003 2.09699 A29 2.08880 -0.00002 0.00001 -0.00015 -0.00014 2.08867 A30 2.09736 0.00003 0.00001 0.00017 0.00017 2.09753 A31 2.09384 0.00001 0.00001 -0.00005 -0.00004 2.09380 A32 2.09454 0.00001 -0.00000 0.00008 0.00008 2.09461 A33 2.09481 -0.00001 -0.00001 -0.00003 -0.00004 2.09477 A34 2.09665 0.00002 -0.00001 0.00012 0.00011 2.09676 A35 2.09757 0.00001 0.00000 0.00007 0.00007 2.09765 A36 2.08896 -0.00003 0.00000 -0.00019 -0.00018 2.08878 A37 2.08676 -0.00002 0.00000 -0.00005 -0.00004 2.08671 A38 2.08990 0.00003 -0.00001 0.00021 0.00020 2.09010 A39 2.10650 -0.00002 0.00001 -0.00016 -0.00015 2.10635 D1 -3.13455 -0.00018 -0.00048 -0.00010 -0.00059 -3.13513 D2 -0.01010 0.00016 0.00045 -0.00003 0.00042 -0.00968 D3 0.01633 -0.00020 -0.00059 0.00002 -0.00057 0.01576 D4 3.14078 0.00014 0.00034 0.00010 0.00043 3.14122 D5 0.00983 -0.00008 -0.00022 -0.00069 -0.00091 0.00891 D6 -3.13570 -0.00004 -0.00014 0.00007 -0.00007 -3.13577 D7 -3.14114 -0.00006 -0.00011 -0.00082 -0.00092 3.14112 D8 -0.00348 -0.00002 -0.00003 -0.00005 -0.00008 -0.00356 D9 1.88495 0.00085 0.00000 0.00000 0.00000 1.88495 D10 -1.20665 0.00050 -0.00112 -0.00011 -0.00123 -1.20788 D11 -1.23967 0.00052 -0.00092 -0.00007 -0.00100 -1.24067 D12 1.95191 0.00017 -0.00204 -0.00019 -0.00223 1.94968 D13 0.00354 -0.00014 -0.00041 0.00049 0.00008 0.00362 D14 -3.13150 -0.00013 -0.00039 0.00038 -0.00002 -3.13152 D15 3.12800 0.00019 0.00052 0.00056 0.00109 3.12909 D16 -0.00704 0.00021 0.00054 0.00046 0.00099 -0.00605 D17 0.02750 -0.00020 -0.00064 0.00023 -0.00041 0.02709 D18 -3.11616 -0.00018 -0.00058 0.00039 -0.00019 -3.11635 D19 3.12367 0.00012 0.00038 0.00035 0.00072 3.12439 D20 -0.01999 0.00015 0.00044 0.00050 0.00094 -0.01905 D21 3.12166 0.00018 0.00055 -0.00041 0.00014 3.12181 D22 -0.01974 0.00020 0.00060 -0.00054 0.00006 -0.01967 D23 0.02552 -0.00015 -0.00047 -0.00052 -0.00099 0.02454 D24 -3.11587 -0.00013 -0.00042 -0.00065 -0.00106 -3.11694 D25 0.00599 -0.00008 -0.00023 -0.00027 -0.00050 0.00549 D26 2.13488 -0.00003 -0.00010 -0.00031 -0.00041 2.13448 D27 -2.12491 -0.00003 -0.00010 -0.00031 -0.00041 -2.12531 D28 -3.13773 -0.00006 -0.00016 -0.00011 -0.00027 -3.13800 D29 -1.00884 -0.00001 -0.00003 -0.00014 -0.00018 -1.00902 D30 1.01456 -0.00000 -0.00003 -0.00014 -0.00018 1.01438 D31 0.00835 0.00000 -0.00004 -0.00002 -0.00006 0.00829 D32 2.08016 0.00003 0.00001 -0.00001 0.00001 2.08016 D33 -2.06117 0.00003 0.00001 0.00005 0.00007 -2.06110 D34 -2.06081 -0.00002 -0.00010 0.00006 -0.00004 -2.06085 D35 0.01100 0.00001 -0.00005 0.00007 0.00002 0.01102 D36 2.15286 0.00001 -0.00005 0.00013 0.00008 2.15294 D37 2.08048 -0.00003 -0.00010 -0.00003 -0.00013 2.08035 D38 -2.13090 -0.00000 -0.00005 -0.00002 -0.00007 -2.13097 D39 0.01096 -0.00000 -0.00005 0.00004 -0.00001 0.01096 D40 -0.01999 0.00008 0.00029 0.00031 0.00060 -0.01939 D41 3.12140 0.00006 0.00024 0.00044 0.00068 3.12208 D42 -2.15085 0.00004 0.00017 0.00038 0.00056 -2.15029 D43 0.99055 0.00001 0.00012 0.00052 0.00064 0.99118 D44 2.10891 0.00003 0.00017 0.00031 0.00048 2.10939 D45 -1.03288 0.00001 0.00012 0.00045 0.00056 -1.03232 D46 -0.00306 -0.00001 -0.00005 0.00095 0.00090 -0.00216 D47 3.13779 0.00002 0.00005 0.00032 0.00037 3.13816 D48 -3.14070 -0.00005 -0.00013 0.00019 0.00006 -3.14064 D49 0.00015 -0.00002 -0.00003 -0.00045 -0.00048 -0.00033 D50 -0.00356 0.00002 0.00009 -0.00049 -0.00039 -0.00396 D51 3.13816 0.00005 0.00015 -0.00012 0.00002 3.13819 D52 3.13877 -0.00001 -0.00001 0.00015 0.00014 3.13891 D53 -0.00268 0.00002 0.00005 0.00051 0.00056 -0.00213 D54 0.00333 0.00005 0.00013 -0.00023 -0.00010 0.00323 D55 3.13830 0.00004 0.00012 -0.00012 0.00000 3.13831 D56 -3.13840 0.00003 0.00008 -0.00059 -0.00051 -3.13891 D57 -0.00343 0.00001 0.00007 -0.00048 -0.00041 -0.00384 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003234 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-1.970493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240981 -0.967220 0.441989 2 6 0 -0.009871 0.002160 1.410915 3 7 0 1.231044 0.008953 2.127270 4 6 0 2.232285 0.970853 1.925664 5 8 0 2.154752 1.898497 1.162225 6 6 0 3.402073 0.626315 2.835308 7 6 0 2.979220 -0.642182 3.581735 8 6 0 1.590241 -0.976469 3.058694 9 8 0 0.902234 -1.913398 3.372401 10 1 0 3.632774 -1.496036 3.398397 11 1 0 2.918053 -0.512303 4.663150 12 1 0 4.290999 0.493415 2.217199 13 1 0 3.592629 1.476720 3.491410 14 6 0 -1.442623 -0.965636 -0.255890 15 6 0 -2.402134 0.006652 0.007248 16 6 0 -2.160080 0.978305 0.972742 17 6 0 -0.963145 0.977271 1.678882 18 1 0 -0.764229 1.730975 2.430002 19 1 0 -2.903334 1.738867 1.178281 20 1 0 -3.336827 0.007713 -0.540355 21 1 0 -1.627113 -1.723326 -1.007561 22 1 0 0.511235 -1.720125 0.244211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389937 0.000000 3 N 2.441299 1.432858 0.000000 4 C 3.474833 2.496116 1.402990 0.000000 5 O 3.804025 2.888518 2.314071 1.203899 0.000000 6 C 4.641031 3.749644 2.365549 1.521369 2.444067 7 C 4.509251 3.749974 2.365494 2.429478 3.604001 8 C 3.193838 2.496647 1.402722 2.342656 3.490085 9 O 3.284738 2.889416 2.313849 3.490127 4.580853 10 H 4.901629 4.411750 3.106294 3.196225 4.325259 11 H 5.291942 4.406183 3.090048 3.188081 4.318687 12 H 5.081699 4.403283 3.099372 2.133363 2.766003 13 H 5.474338 4.413706 3.097144 2.134947 2.769565 14 C 1.389598 2.401592 3.711842 4.691920 4.812007 15 C 2.409981 2.773666 4.206481 5.107626 5.067372 16 C 2.783830 2.401719 3.711105 4.494551 4.415929 17 C 2.415051 1.389741 2.439910 3.204952 3.291941 18 H 3.392085 2.143921 2.652946 3.132290 3.186812 19 H 3.866932 3.382662 4.581078 5.246238 5.060630 20 H 3.391129 3.856957 5.289770 6.166352 6.052378 21 H 2.143422 3.382573 4.582251 5.545933 5.668164 22 H 1.082502 2.144531 2.655889 3.609801 4.079010 6 7 8 9 10 6 C 0.000000 7 C 1.531354 0.000000 8 C 2.429311 1.521375 0.000000 9 O 3.603860 2.444111 1.203994 0.000000 10 H 2.207865 1.090785 2.134781 2.762375 0.000000 11 H 2.207200 1.090902 2.133733 2.773559 1.754468 12 H 1.090830 2.207330 3.187909 4.314043 2.405495 13 H 1.090857 2.207754 3.196081 4.329583 2.974482 14 C 5.963296 5.863846 4.492755 4.422793 6.276527 15 C 6.486195 6.492836 5.120245 5.092121 7.083649 16 C 5.876274 5.987088 4.715638 4.847481 6.750060 17 C 4.529417 4.667517 3.498679 3.834528 5.495130 18 H 4.329275 4.579495 3.642669 4.116633 5.539407 19 H 6.613749 6.786047 5.576847 5.712753 7.623269 20 H 7.562443 7.570101 6.180434 6.080292 8.145573 21 H 6.751384 6.591572 5.238664 5.061402 6.865169 22 H 4.536135 4.288588 3.104609 3.158450 4.443323 11 12 13 14 15 11 H 0.000000 12 H 2.979786 0.000000 13 H 2.405045 1.754487 0.000000 14 C 6.589231 6.412442 6.735067 0.000000 15 C 7.088803 7.065327 7.087854 1.391131 0.000000 16 C 6.452012 6.587883 6.299664 2.408980 1.390999 17 C 5.117459 5.303765 4.928467 2.783546 2.409803 18 H 4.855765 5.208854 4.491486 3.865999 3.394961 19 H 7.148470 7.374885 6.900495 3.391881 2.150137 20 H 8.152938 8.125498 8.150489 2.148566 1.083291 21 H 7.367638 7.094862 7.597813 1.083116 2.150190 22 H 5.174808 4.804067 5.500829 2.153350 3.394941 16 17 18 19 20 16 C 0.000000 17 C 1.389708 0.000000 18 H 2.153722 1.082506 0.000000 19 H 1.083110 2.143587 2.478435 0.000000 20 H 2.148545 3.391080 4.290794 2.477603 0.000000 21 H 3.391823 3.866660 4.949102 4.288756 2.477478 22 H 3.866290 3.392348 4.279554 4.949383 4.290518 21 22 21 H 0.000000 22 H 2.477797 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6194154 0.5876115 0.4953157 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0002739700 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000249 -0.000388 -0.000149 Rot= 1.000000 0.000110 0.000020 0.000067 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893040849 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355538 -0.000543277 0.000627472 2 6 0.000308946 0.001091900 -0.000583637 3 7 0.000429882 -0.001091794 -0.000685201 4 6 -0.000391179 0.000536710 0.000643950 5 8 -0.000000194 -0.000004346 0.000004917 6 6 0.000014398 -0.000000386 0.000013157 7 6 0.000002944 -0.000009900 0.000001848 8 6 0.000009419 0.000035132 -0.000018048 9 8 -0.000006782 -0.000014807 0.000004217 10 1 0.000000378 0.000002798 -0.000001242 11 1 -0.000004800 -0.000001698 0.000000462 12 1 -0.000002821 -0.000000124 -0.000000919 13 1 -0.000001863 0.000002126 -0.000002573 14 6 -0.000013424 0.000001197 -0.000001809 15 6 0.000013026 0.000001036 0.000000726 16 6 -0.000015005 -0.000003110 -0.000007821 17 6 0.000010066 -0.000005183 0.000008126 18 1 -0.000000944 0.000001158 -0.000003565 19 1 -0.000000140 -0.000000792 0.000002483 20 1 -0.000001958 0.000003430 0.000000274 21 1 0.000005450 -0.000001881 0.000000268 22 1 0.000000139 0.000001809 -0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091900 RMS 0.000279315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841860 RMS 0.000120611 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 19 out of 61 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= -1.97D-07 DEPred=-1.97D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.67D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00473 0.00836 0.01797 0.01972 Eigenvalues --- 0.02105 0.02196 0.02224 0.02277 0.02308 Eigenvalues --- 0.02538 0.02729 0.02759 0.03536 0.03801 Eigenvalues --- 0.04839 0.05190 0.05596 0.08359 0.08636 Eigenvalues --- 0.09057 0.10621 0.14829 0.15141 0.15556 Eigenvalues --- 0.15952 0.15989 0.18170 0.20332 0.21325 Eigenvalues --- 0.22216 0.23457 0.23794 0.24764 0.25458 Eigenvalues --- 0.26582 0.28565 0.29052 0.31056 0.34595 Eigenvalues --- 0.34677 0.34696 0.34720 0.35436 0.35596 Eigenvalues --- 0.35613 0.35652 0.35808 0.36222 0.39328 Eigenvalues --- 0.41113 0.43188 0.44864 0.46765 0.47516 Eigenvalues --- 0.47779 0.48348 0.96549 1.016481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.10132708D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96286 0.03714 Iteration 1 RMS(Cart)= 0.00006645 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62660 0.00000 -0.00001 0.00001 0.00001 2.62661 R2 2.62596 0.00000 0.00000 0.00001 0.00001 2.62597 R3 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 R4 2.70771 0.00002 0.00001 0.00005 0.00006 2.70777 R5 2.62623 -0.00000 -0.00000 -0.00001 -0.00001 2.62622 R6 2.65127 -0.00000 -0.00000 -0.00000 -0.00001 2.65126 R7 2.65076 -0.00002 0.00000 -0.00005 -0.00005 2.65071 R8 2.27504 -0.00001 0.00000 -0.00001 -0.00001 2.27503 R9 2.87497 0.00001 -0.00000 0.00005 0.00005 2.87502 R10 2.89384 0.00000 0.00000 0.00001 0.00001 2.89385 R11 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 R12 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R13 2.87498 -0.00000 0.00000 -0.00001 -0.00001 2.87498 R14 2.06129 -0.00000 0.00000 -0.00001 -0.00001 2.06128 R15 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R16 2.27522 0.00002 -0.00000 0.00002 0.00002 2.27524 R17 2.62886 -0.00000 -0.00000 -0.00000 -0.00000 2.62885 R18 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R19 2.62861 -0.00000 -0.00000 -0.00001 -0.00001 2.62860 R20 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04713 R21 2.62617 0.00001 0.00000 0.00002 0.00002 2.62619 R22 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R23 2.04564 -0.00000 0.00000 -0.00001 -0.00001 2.04563 A1 2.08643 -0.00000 -0.00000 0.00001 0.00000 2.08643 A2 2.09082 0.00000 -0.00001 0.00002 0.00001 2.09083 A3 2.10590 -0.00000 0.00001 -0.00002 -0.00001 2.10589 A4 2.08958 0.00000 -0.00000 0.00001 0.00000 2.08958 A5 2.10564 0.00000 0.00000 -0.00000 0.00000 2.10565 A6 2.08785 -0.00000 0.00000 -0.00000 -0.00000 2.08785 A7 2.15251 0.00000 -0.00000 -0.00000 -0.00000 2.15251 A8 2.15365 0.00000 -0.00001 0.00002 0.00001 2.15367 A9 1.97612 0.00001 0.00001 -0.00002 -0.00001 1.97611 A10 2.18150 0.00000 0.00000 -0.00000 -0.00000 2.18150 A11 1.88341 -0.00000 -0.00001 0.00001 0.00000 1.88341 A12 2.21827 0.00000 0.00001 -0.00001 -0.00000 2.21827 A13 1.84078 -0.00000 0.00001 -0.00003 -0.00002 1.84076 A14 1.89165 -0.00000 -0.00000 -0.00003 -0.00003 1.89162 A15 1.89377 0.00000 -0.00000 -0.00001 -0.00001 1.89375 A16 1.98264 0.00004 -0.00001 -0.00001 -0.00001 1.98263 A17 1.98322 -0.00004 0.00000 0.00005 0.00005 1.98327 A18 1.86862 -0.00000 0.00000 0.00002 0.00002 1.86863 A19 1.84059 -0.00000 -0.00000 -0.00001 -0.00001 1.84058 A20 1.98346 0.00004 0.00000 0.00000 0.00001 1.98347 A21 1.98237 -0.00004 0.00000 0.00000 0.00001 1.98238 A22 1.89361 0.00000 -0.00000 0.00003 0.00003 1.89363 A23 1.89207 -0.00000 0.00000 -0.00006 -0.00005 1.89202 A24 1.86859 0.00000 -0.00000 0.00003 0.00002 1.86861 A25 1.88358 0.00000 -0.00000 0.00004 0.00003 1.88362 A26 2.18140 0.00000 -0.00000 0.00000 -0.00000 2.18140 A27 2.21820 -0.00001 0.00001 -0.00004 -0.00003 2.21817 A28 2.09699 -0.00000 0.00000 -0.00001 -0.00001 2.09698 A29 2.08867 -0.00001 0.00001 -0.00004 -0.00003 2.08863 A30 2.09753 0.00001 -0.00001 0.00005 0.00004 2.09757 A31 2.09380 0.00000 0.00000 0.00001 0.00001 2.09381 A32 2.09461 0.00000 -0.00000 0.00002 0.00002 2.09463 A33 2.09477 -0.00001 0.00000 -0.00003 -0.00003 2.09474 A34 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09675 A35 2.09765 0.00000 -0.00000 0.00001 0.00001 2.09766 A36 2.08878 -0.00000 0.00001 -0.00001 -0.00001 2.08877 A37 2.08671 -0.00000 0.00000 -0.00000 -0.00000 2.08671 A38 2.09010 0.00000 -0.00001 0.00003 0.00002 2.09012 A39 2.10635 -0.00000 0.00001 -0.00002 -0.00002 2.10634 D1 -3.13513 -0.00017 0.00002 -0.00002 0.00000 -3.13513 D2 -0.00968 0.00015 -0.00002 0.00005 0.00003 -0.00965 D3 0.01576 -0.00019 0.00002 -0.00006 -0.00004 0.01572 D4 3.14122 0.00013 -0.00002 0.00000 -0.00001 3.14120 D5 0.00891 -0.00006 0.00003 -0.00002 0.00001 0.00893 D6 -3.13577 -0.00004 0.00000 -0.00003 -0.00003 -3.13579 D7 3.14112 -0.00004 0.00003 0.00003 0.00006 3.14118 D8 -0.00356 -0.00002 0.00000 0.00002 0.00002 -0.00354 D9 1.88495 0.00084 -0.00000 0.00000 0.00000 1.88495 D10 -1.20788 0.00050 0.00005 0.00002 0.00007 -1.20782 D11 -1.24067 0.00053 0.00004 -0.00006 -0.00003 -1.24069 D12 1.94968 0.00019 0.00008 -0.00005 0.00004 1.94972 D13 0.00362 -0.00015 -0.00000 -0.00003 -0.00003 0.00359 D14 -3.13152 -0.00013 0.00000 0.00004 0.00004 -3.13148 D15 3.12909 0.00017 -0.00004 0.00004 -0.00000 3.12909 D16 -0.00605 0.00019 -0.00004 0.00010 0.00007 -0.00598 D17 0.02709 -0.00020 0.00002 -0.00001 0.00000 0.02709 D18 -3.11635 -0.00018 0.00001 -0.00001 0.00000 -3.11635 D19 3.12439 0.00011 -0.00003 -0.00003 -0.00006 3.12434 D20 -0.01905 0.00013 -0.00004 -0.00002 -0.00006 -0.01911 D21 3.12181 0.00018 -0.00001 0.00007 0.00007 3.12187 D22 -0.01967 0.00020 -0.00000 0.00005 0.00005 -0.01962 D23 0.02454 -0.00013 0.00004 0.00009 0.00013 0.02466 D24 -3.11694 -0.00011 0.00004 0.00007 0.00011 -3.11683 D25 0.00549 -0.00008 0.00002 -0.00005 -0.00003 0.00546 D26 2.13448 -0.00003 0.00002 -0.00009 -0.00007 2.13440 D27 -2.12531 -0.00003 0.00002 -0.00009 -0.00008 -2.12539 D28 -3.13800 -0.00006 0.00001 -0.00004 -0.00003 -3.13803 D29 -1.00902 -0.00001 0.00001 -0.00008 -0.00007 -1.00909 D30 1.01438 -0.00001 0.00001 -0.00009 -0.00008 1.01430 D31 0.00829 -0.00000 0.00000 0.00010 0.00010 0.00839 D32 2.08016 0.00002 -0.00000 0.00013 0.00013 2.08029 D33 -2.06110 0.00002 -0.00000 0.00017 0.00017 -2.06093 D34 -2.06085 -0.00002 0.00000 0.00016 0.00016 -2.06070 D35 0.01102 0.00000 -0.00000 0.00018 0.00018 0.01120 D36 2.15294 0.00000 -0.00000 0.00023 0.00023 2.15317 D37 2.08035 -0.00002 0.00000 0.00010 0.00010 2.08045 D38 -2.13097 -0.00000 0.00000 0.00013 0.00013 -2.13084 D39 0.01096 0.00000 0.00000 0.00017 0.00017 0.01113 D40 -0.01939 0.00008 -0.00002 -0.00012 -0.00014 -0.01953 D41 3.12208 0.00006 -0.00003 -0.00010 -0.00012 3.12196 D42 -2.15029 0.00003 -0.00002 -0.00013 -0.00015 -2.15044 D43 0.99118 0.00001 -0.00002 -0.00011 -0.00014 0.99105 D44 2.10939 0.00003 -0.00002 -0.00015 -0.00017 2.10923 D45 -1.03232 0.00001 -0.00002 -0.00013 -0.00015 -1.03247 D46 -0.00216 -0.00003 -0.00003 -0.00003 -0.00006 -0.00222 D47 3.13816 0.00001 -0.00001 -0.00003 -0.00004 3.13812 D48 -3.14064 -0.00005 -0.00000 -0.00002 -0.00002 -3.14067 D49 -0.00033 -0.00001 0.00002 -0.00002 -0.00000 -0.00033 D50 -0.00396 0.00003 0.00001 0.00005 0.00006 -0.00389 D51 3.13819 0.00005 -0.00000 0.00005 0.00005 3.13824 D52 3.13891 -0.00001 -0.00001 0.00005 0.00005 3.13896 D53 -0.00213 0.00001 -0.00002 0.00005 0.00003 -0.00209 D54 0.00323 0.00006 0.00000 -0.00002 -0.00002 0.00321 D55 3.13831 0.00004 -0.00000 -0.00009 -0.00009 3.13822 D56 -3.13891 0.00004 0.00002 -0.00002 -0.00001 -3.13892 D57 -0.00384 0.00002 0.00002 -0.00009 -0.00007 -0.00391 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-5.897080D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3899 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4329 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3897 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4027 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5214 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5314 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5214 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.204 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5435 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7951 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.6593 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7239 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6445 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6252 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3299 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3951 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.2233 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9909 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.9112 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.0977 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4689 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3835 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.5049 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5967 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.63 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0638 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4582 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6439 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5814 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4957 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4076 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0621 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.9214 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9851 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.0936 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1485 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6717 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1796 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9658 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0125 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0217 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1353 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1863 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6784 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5599 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.754 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.685 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.63 -DE/DX = -0.0002 ! ! D2 D(14,1,2,17) -0.5546 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.903 -DE/DX = -0.0002 ! ! D4 D(22,1,2,17) 179.9784 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.5107 -DE/DX = -0.0001 ! ! D6 D(2,1,14,21) -179.6663 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9729 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.2041 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 107.9999 -DE/DX = 0.0008 ! ! D10 D(1,2,3,8) -69.2065 -DE/DX = 0.0005 ! ! D11 D(17,2,3,4) -71.0849 -DE/DX = 0.0005 ! ! D12 D(17,2,3,8) 111.7086 -DE/DX = 0.0002 ! ! D13 D(1,2,17,16) 0.2074 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.4227 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.2836 -DE/DX = 0.0002 ! ! D16 D(3,2,17,18) -0.3465 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) 1.5523 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.5537 -DE/DX = -0.0002 ! ! D19 D(8,3,4,5) 179.0145 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -1.0915 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 178.8663 -DE/DX = 0.0002 ! ! D22 D(2,3,8,9) -1.1272 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.406 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.5875 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.3148 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.2965 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.7713 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.7941 -DE/DX = -0.0001 ! ! D29 D(5,4,6,12) -57.8123 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.1198 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.4748 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.1844 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.0924 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.0783 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.6313 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.3545 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.195 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.0954 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.6278 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -1.1112 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 178.8821 -DE/DX = 0.0001 ! ! D42 D(10,7,8,3) -123.2026 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 56.7907 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 120.8594 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -59.1474 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1235 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.8032 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9456 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0189 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.2268 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.8049 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8465 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1218 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.1851 -DE/DX = 0.0001 ! ! D55 D(15,16,17,18) 179.8116 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.8465 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.2199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01713739 RMS(Int)= 0.00737557 Iteration 2 RMS(Cart)= 0.00015476 RMS(Int)= 0.00737489 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00737489 Iteration 1 RMS(Cart)= 0.01012448 RMS(Int)= 0.00435265 Iteration 2 RMS(Cart)= 0.00597939 RMS(Int)= 0.00485052 Iteration 3 RMS(Cart)= 0.00353026 RMS(Int)= 0.00552561 Iteration 4 RMS(Cart)= 0.00208395 RMS(Int)= 0.00601370 Iteration 5 RMS(Cart)= 0.00123007 RMS(Int)= 0.00632540 Iteration 6 RMS(Cart)= 0.00072603 RMS(Int)= 0.00651631 Iteration 7 RMS(Cart)= 0.00042851 RMS(Int)= 0.00663118 Iteration 8 RMS(Cart)= 0.00025291 RMS(Int)= 0.00669970 Iteration 9 RMS(Cart)= 0.00014927 RMS(Int)= 0.00674038 Iteration 10 RMS(Cart)= 0.00008810 RMS(Int)= 0.00676448 Iteration 11 RMS(Cart)= 0.00005199 RMS(Int)= 0.00677872 Iteration 12 RMS(Cart)= 0.00003069 RMS(Int)= 0.00678714 Iteration 13 RMS(Cart)= 0.00001811 RMS(Int)= 0.00679211 Iteration 14 RMS(Cart)= 0.00001069 RMS(Int)= 0.00679505 Iteration 15 RMS(Cart)= 0.00000631 RMS(Int)= 0.00679678 Iteration 16 RMS(Cart)= 0.00000372 RMS(Int)= 0.00679781 Iteration 17 RMS(Cart)= 0.00000220 RMS(Int)= 0.00679841 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.00679877 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00679898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256209 -0.990405 0.452297 2 6 0 0.006630 0.008806 1.382225 3 7 0 1.247301 0.003619 2.099087 4 6 0 2.229396 0.994074 1.947564 5 8 0 2.143766 1.945091 1.214263 6 6 0 3.392394 0.643165 2.863579 7 6 0 2.980620 -0.652707 3.568408 8 6 0 1.604638 -0.995032 3.016868 9 8 0 0.925308 -1.948088 3.299602 10 1 0 3.649203 -1.492754 3.375624 11 1 0 2.901536 -0.548449 4.651475 12 1 0 4.292725 0.547947 2.254980 13 1 0 3.556270 1.475349 3.549694 14 6 0 -1.467674 -0.991597 -0.228407 15 6 0 -2.409041 0.002337 0.018986 16 6 0 -2.140753 0.996015 0.954743 17 6 0 -0.933837 0.998039 1.643748 18 1 0 -0.716341 1.766267 2.374788 19 1 0 -2.872152 1.770165 1.152000 20 1 0 -3.351903 0.000499 -0.514455 21 1 0 -1.674871 -1.769764 -0.952850 22 1 0 0.480196 -1.762578 0.269698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390062 0.000000 3 N 2.441423 1.432894 0.000000 4 C 3.514571 2.496207 1.403022 0.000000 5 O 3.867507 2.888731 2.314277 1.203950 0.000000 6 C 4.668525 3.749696 2.365351 1.521442 2.444244 7 C 4.505691 3.749882 2.365177 2.429683 3.604286 8 C 3.168563 2.496673 1.402610 2.343134 3.490612 9 O 3.228046 2.889591 2.313887 3.490697 4.581498 10 H 4.904124 4.415502 3.104482 3.199925 4.330889 11 H 5.272549 4.402160 3.091271 3.184696 4.313512 12 H 5.129229 4.407151 3.097612 2.133274 2.766429 13 H 5.496254 4.410059 3.098643 2.135191 2.769488 14 C 1.389607 2.401773 3.711978 4.727163 4.873185 15 C 2.409976 2.773793 4.206622 5.120357 5.092252 16 C 2.783850 2.401785 3.711237 4.481506 4.396043 17 C 2.415087 1.389768 2.439994 3.177792 3.248539 18 H 3.392188 2.143954 2.653080 3.075089 3.091765 19 H 3.866974 3.382717 4.581218 5.221210 5.019354 20 H 3.391138 3.857098 5.289923 6.180584 6.080483 21 H 2.143465 3.382799 4.582390 5.594149 5.751392 22 H 1.082536 2.144710 2.656043 3.670704 4.172107 6 7 8 9 10 6 C 0.000000 7 C 1.531543 0.000000 8 C 2.429662 1.521418 0.000000 9 O 3.604333 2.444295 1.204052 0.000000 10 H 2.211400 1.090801 2.134638 2.762736 0.000000 11 H 2.203965 1.090944 2.133852 2.773450 1.754570 12 H 1.090897 2.210945 3.191719 4.319829 2.415455 13 H 1.090936 2.204619 3.193049 4.324862 2.974655 14 C 5.987744 5.858154 4.468884 4.368991 6.278744 15 C 6.492997 6.486596 5.108000 5.067986 7.085523 16 C 5.863776 5.981470 4.716415 4.854567 6.751164 17 C 4.508902 4.663931 3.507370 3.857192 5.496153 18 H 4.287421 4.576427 3.663876 4.164940 5.539031 19 H 6.591219 6.779696 5.582624 5.732215 7.623596 20 H 7.570315 7.562889 6.166735 6.052978 8.147269 21 H 6.787085 6.585073 5.207115 4.987592 6.867182 22 H 4.582217 4.285490 3.066013 3.068037 4.445468 11 12 13 14 15 11 H 0.000000 12 H 2.980047 0.000000 13 H 2.395487 1.754630 0.000000 14 C 6.565031 6.459071 6.752769 0.000000 15 C 7.068631 7.085974 7.086650 1.391144 0.000000 16 C 6.440176 6.578831 6.278503 2.409041 1.391048 17 C 5.113524 5.281395 4.901175 2.783631 2.409876 18 H 4.861095 5.156491 4.440748 3.866128 3.395068 19 H 7.138471 7.351588 6.867348 3.391963 2.150211 20 H 8.129801 8.149221 8.149561 2.148580 1.083305 21 H 7.337818 7.160597 7.626828 1.083186 2.150305 22 H 5.151404 4.880087 5.541189 2.153304 3.394918 16 17 18 19 20 16 C 0.000000 17 C 1.389740 0.000000 18 H 2.153780 1.082543 0.000000 19 H 1.083127 2.143609 2.478457 0.000000 20 H 2.148599 3.391160 4.290903 2.477691 0.000000 21 H 3.391974 3.866806 4.949290 4.288936 2.477591 22 H 3.866327 3.392419 4.279702 4.949441 4.290491 21 22 21 H 0.000000 22 H 2.477698 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191128 0.5910973 0.4927798 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1826835596 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005408 0.031609 -0.009967 Rot= 0.999980 -0.005582 -0.000064 -0.002837 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893180387 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333333 0.000034109 -0.000236745 2 6 -0.000631054 -0.001324311 0.001554706 3 7 -0.000264625 0.000514148 -0.001068216 4 6 -0.000004099 -0.000114974 0.000557249 5 8 -0.000019854 0.000073291 0.000093487 6 6 -0.000071332 0.000110909 0.000121851 7 6 -0.000088807 0.000161262 0.000131059 8 6 0.000344216 -0.000307179 -0.000336522 9 8 0.000117849 0.000075672 0.000158457 10 1 0.000175937 0.000212690 -0.000166491 11 1 -0.000096606 -0.000303766 0.000012262 12 1 -0.000015280 -0.000292705 0.000133692 13 1 0.000065831 0.000150702 -0.000240460 14 6 -0.000007437 0.000120830 0.000003134 15 6 -0.000107587 -0.000132677 0.000041324 16 6 0.000166903 0.000020381 -0.000042118 17 6 0.000227700 0.000852465 -0.000625896 18 1 -0.000063959 0.000023900 -0.000159927 19 1 0.000010066 -0.000017089 0.000028565 20 1 0.000011432 0.000025586 -0.000018684 21 1 0.000013306 0.000016480 0.000064134 22 1 -0.000095932 0.000100275 -0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554706 RMS 0.000363108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787506 RMS 0.000165036 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00475 0.00837 0.01800 0.01972 Eigenvalues --- 0.02104 0.02196 0.02224 0.02277 0.02308 Eigenvalues --- 0.02538 0.02729 0.02759 0.03536 0.03801 Eigenvalues --- 0.04839 0.05188 0.05596 0.08361 0.08635 Eigenvalues --- 0.09061 0.10619 0.14832 0.15140 0.15555 Eigenvalues --- 0.15952 0.15989 0.18159 0.20325 0.21323 Eigenvalues --- 0.22217 0.23459 0.23787 0.24766 0.25459 Eigenvalues --- 0.26581 0.28565 0.29054 0.31055 0.34595 Eigenvalues --- 0.34677 0.34696 0.34720 0.35434 0.35596 Eigenvalues --- 0.35613 0.35652 0.35807 0.36221 0.39327 Eigenvalues --- 0.41112 0.43187 0.44861 0.46761 0.47515 Eigenvalues --- 0.47777 0.48348 0.96549 1.016481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59772681D-04 EMin= 6.41493107D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03099161 RMS(Int)= 0.00032128 Iteration 2 RMS(Cart)= 0.00054521 RMS(Int)= 0.00005545 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005545 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000185 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62684 -0.00005 0.00000 0.00047 0.00049 2.62732 R2 2.62598 -0.00000 0.00000 -0.00026 -0.00026 2.62572 R3 2.04570 -0.00014 0.00000 -0.00050 -0.00050 2.04520 R4 2.70778 -0.00018 0.00000 -0.00183 -0.00183 2.70594 R5 2.62628 0.00028 0.00000 0.00073 0.00075 2.62703 R6 2.65133 0.00001 0.00000 0.00099 0.00101 2.65234 R7 2.65055 0.00027 0.00000 0.00144 0.00147 2.65202 R8 2.27514 0.00000 0.00000 0.00004 0.00004 2.27517 R9 2.87511 -0.00007 0.00000 -0.00097 -0.00098 2.87413 R10 2.89420 -0.00020 0.00000 -0.00103 -0.00106 2.89313 R11 2.06150 -0.00006 0.00000 -0.00010 -0.00010 2.06139 R12 2.06157 -0.00003 0.00000 -0.00009 -0.00009 2.06148 R13 2.87506 -0.00004 0.00000 -0.00051 -0.00052 2.87454 R14 2.06132 -0.00003 0.00000 0.00005 0.00005 2.06136 R15 2.06159 -0.00001 0.00000 -0.00010 -0.00010 2.06149 R16 2.27533 -0.00009 0.00000 -0.00014 -0.00014 2.27519 R17 2.62888 -0.00004 0.00000 0.00003 0.00001 2.62889 R18 2.04692 -0.00006 0.00000 -0.00012 -0.00012 2.04681 R19 2.62870 -0.00000 0.00000 0.00001 -0.00001 2.62869 R20 2.04715 -0.00000 0.00000 -0.00006 -0.00006 2.04709 R21 2.62623 -0.00011 0.00000 -0.00036 -0.00036 2.62586 R22 2.04681 -0.00001 0.00000 -0.00002 -0.00002 2.04679 R23 2.04571 -0.00010 0.00000 -0.00044 -0.00044 2.04527 A1 2.08652 -0.00005 0.00000 -0.00031 -0.00028 2.08624 A2 2.09088 0.00004 0.00000 0.00076 0.00074 2.09162 A3 2.10576 0.00000 0.00000 -0.00048 -0.00050 2.10526 A4 2.08955 -0.00014 0.00000 0.00048 0.00022 2.08977 A5 2.10551 -0.00001 0.00000 -0.00001 -0.00018 2.10532 A6 2.08790 0.00016 0.00000 0.00033 0.00007 2.08797 A7 2.15256 0.00023 0.00000 0.00075 0.00047 2.15303 A8 2.15379 0.00012 0.00000 0.00109 0.00081 2.15459 A9 1.97682 -0.00035 0.00000 -0.00204 -0.00221 1.97462 A10 2.18173 -0.00008 0.00000 0.00018 0.00016 2.18188 A11 1.88308 0.00023 0.00000 0.00101 0.00105 1.88412 A12 2.21838 -0.00015 0.00000 -0.00119 -0.00121 2.21718 A13 1.84077 -0.00003 0.00000 0.00017 0.00014 1.84092 A14 1.89138 0.00017 0.00000 0.00024 0.00024 1.89162 A15 1.89394 -0.00013 0.00000 -0.00002 -0.00002 1.89392 A16 1.98754 -0.00025 0.00000 -0.00460 -0.00459 1.98295 A17 1.97838 0.00024 0.00000 0.00443 0.00444 1.98282 A18 1.86866 -0.00000 0.00000 -0.00019 -0.00019 1.86846 A19 1.84077 0.00001 0.00000 0.00000 -0.00003 1.84074 A20 1.98831 -0.00026 0.00000 -0.00486 -0.00486 1.98345 A21 1.97742 0.00026 0.00000 0.00501 0.00502 1.98244 A22 1.89335 0.00016 0.00000 0.00007 0.00008 1.89342 A23 1.89214 -0.00016 0.00000 0.00005 0.00005 1.89219 A24 1.86867 0.00000 0.00000 -0.00024 -0.00024 1.86844 A25 1.88328 0.00013 0.00000 0.00076 0.00080 1.88407 A26 2.18155 0.00012 0.00000 0.00035 0.00033 2.18188 A27 2.21836 -0.00025 0.00000 -0.00111 -0.00113 2.21723 A28 2.09695 0.00009 0.00000 0.00069 0.00068 2.09763 A29 2.08863 -0.00006 0.00000 -0.00036 -0.00036 2.08827 A30 2.09761 -0.00003 0.00000 -0.00033 -0.00033 2.09728 A31 2.09381 -0.00004 0.00000 -0.00059 -0.00062 2.09319 A32 2.09460 0.00003 0.00000 0.00011 0.00012 2.09472 A33 2.09477 0.00001 0.00000 0.00049 0.00050 2.09528 A34 2.09676 0.00006 0.00000 0.00058 0.00057 2.09733 A35 2.09767 -0.00001 0.00000 -0.00005 -0.00005 2.09763 A36 2.08875 -0.00005 0.00000 -0.00052 -0.00052 2.08823 A37 2.08674 -0.00005 0.00000 -0.00017 -0.00013 2.08660 A38 2.09007 0.00012 0.00000 0.00068 0.00066 2.09073 A39 2.10635 -0.00007 0.00000 -0.00050 -0.00052 2.10583 D1 3.12726 0.00022 0.00000 0.02068 0.02067 -3.13525 D2 0.00879 -0.00027 0.00000 -0.01926 -0.01925 -0.01046 D3 -0.00755 0.00027 0.00000 0.02578 0.02578 0.01824 D4 -3.12601 -0.00022 0.00000 -0.01415 -0.01415 -3.14016 D5 0.00162 0.00010 0.00000 0.00806 0.00806 0.00967 D6 -3.14070 0.00009 0.00000 0.00596 0.00596 -3.13474 D7 3.13637 0.00005 0.00000 0.00291 0.00291 3.13928 D8 -0.00595 0.00004 0.00000 0.00081 0.00081 -0.00514 D9 1.98967 0.00024 0.00000 0.00000 0.00000 1.98967 D10 -1.14593 0.00030 0.00000 0.04383 0.04385 -1.10208 D11 -1.17481 0.00073 0.00000 0.03953 0.03953 -1.13529 D12 1.97277 0.00079 0.00000 0.08336 0.08338 2.05615 D13 -0.01485 0.00026 0.00000 0.01835 0.01835 0.00350 D14 3.13574 0.00026 0.00000 0.01729 0.01729 -3.13015 D15 -3.13334 -0.00023 0.00000 -0.02155 -0.02154 3.12830 D16 0.01726 -0.00023 0.00000 -0.02261 -0.02260 -0.00534 D17 0.00255 -0.00002 0.00000 0.02555 0.02553 0.02807 D18 -3.13848 -0.00003 0.00000 0.02304 0.02302 -3.11546 D19 3.13870 -0.00007 0.00000 -0.01427 -0.01425 3.12444 D20 -0.00233 -0.00008 0.00000 -0.01678 -0.01676 -0.01909 D21 -3.13915 0.00003 0.00000 -0.02317 -0.02315 3.12088 D22 0.00495 0.00003 0.00000 -0.02552 -0.02551 -0.02056 D23 0.00789 0.00008 0.00000 0.01669 0.01667 0.02455 D24 -3.13119 0.00008 0.00000 0.01433 0.01431 -3.11688 D25 -0.00412 0.00005 0.00000 0.00966 0.00967 0.00555 D26 2.13052 -0.00017 0.00000 0.00445 0.00445 2.13497 D27 -2.12928 -0.00015 0.00000 0.00434 0.00434 -2.12494 D28 3.13805 0.00004 0.00000 0.00709 0.00710 -3.13803 D29 -1.01050 -0.00018 0.00000 0.00188 0.00188 -1.00862 D30 1.01289 -0.00016 0.00000 0.00177 0.00177 1.01466 D31 0.00839 0.00000 0.00000 -0.00014 -0.00014 0.00825 D32 2.08277 0.00005 0.00000 -0.00277 -0.00277 2.07999 D33 -2.05848 0.00005 0.00000 -0.00294 -0.00294 -2.06142 D34 -2.06314 -0.00005 0.00000 0.00202 0.00203 -2.06111 D35 0.01124 -0.00000 0.00000 -0.00061 -0.00061 0.01063 D36 2.15318 -0.00000 0.00000 -0.00078 -0.00078 2.15240 D37 2.07797 -0.00004 0.00000 0.00239 0.00239 2.08037 D38 -2.13084 0.00001 0.00000 -0.00024 -0.00024 -2.13108 D39 0.01110 0.00001 0.00000 -0.00041 -0.00042 0.01069 D40 -0.00995 -0.00005 0.00000 -0.00944 -0.00945 -0.01940 D41 3.12906 -0.00005 0.00000 -0.00702 -0.00703 3.12204 D42 -2.14655 0.00017 0.00000 -0.00372 -0.00372 -2.15027 D43 0.99246 0.00017 0.00000 -0.00130 -0.00130 0.99117 D44 2.11314 0.00017 0.00000 -0.00351 -0.00351 2.10963 D45 -1.03104 0.00018 0.00000 -0.00108 -0.00109 -1.03212 D46 -0.00587 0.00008 0.00000 0.00387 0.00387 -0.00199 D47 3.13932 -0.00003 0.00000 -0.00132 -0.00132 3.13800 D48 3.13645 0.00009 0.00000 0.00598 0.00598 -3.14075 D49 -0.00154 -0.00002 0.00000 0.00079 0.00079 -0.00076 D50 -0.00024 -0.00010 0.00000 -0.00479 -0.00479 -0.00503 D51 -3.13888 -0.00010 0.00000 -0.00689 -0.00689 3.13742 D52 3.13775 0.00001 0.00000 0.00040 0.00040 3.13816 D53 -0.00089 0.00001 0.00000 -0.00169 -0.00169 -0.00258 D54 0.01051 -0.00007 0.00000 -0.00623 -0.00623 0.00428 D55 -3.14017 -0.00007 0.00000 -0.00516 -0.00516 3.13786 D56 -3.13402 -0.00007 0.00000 -0.00415 -0.00415 -3.13816 D57 -0.00151 -0.00007 0.00000 -0.00308 -0.00307 -0.00458 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.102433 0.001800 NO RMS Displacement 0.031028 0.001200 NO Predicted change in Energy=-8.138796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267008 -1.003259 0.486453 2 6 0 -0.010480 0.001785 1.412233 3 7 0 1.229391 0.007992 2.128535 4 6 0 2.205606 1.004383 1.973014 5 8 0 2.103790 1.965058 1.254489 6 6 0 3.384885 0.648590 2.865159 7 6 0 2.996946 -0.664090 3.550926 8 6 0 1.616833 -1.010327 3.013076 9 8 0 0.955356 -1.979375 3.283194 10 1 0 3.672640 -1.490759 3.327416 11 1 0 2.934070 -0.587055 4.637276 12 1 0 4.276319 0.568978 2.241505 13 1 0 3.553621 1.471701 3.560899 14 6 0 -1.468309 -1.000939 -0.211760 15 6 0 -2.402157 0.006864 0.006327 16 6 0 -2.134037 1.014017 0.927602 17 6 0 -0.938157 1.012852 1.635213 18 1 0 -0.719943 1.794460 2.351362 19 1 0 -2.856511 1.802809 1.097817 20 1 0 -3.336436 0.007876 -0.541945 21 1 0 -1.672817 -1.786571 -0.928778 22 1 0 0.463598 -1.784990 0.323903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390320 0.000000 3 N 2.440958 1.431924 0.000000 4 C 3.514870 2.496140 1.403558 0.000000 5 O 3.875754 2.889544 2.314873 1.203969 0.000000 6 C 4.660812 3.749380 2.366248 1.520924 2.443062 7 C 4.489925 3.749934 2.366250 2.428956 3.603300 8 C 3.151624 2.497041 1.403388 2.342528 3.490368 9 O 3.204487 2.891077 2.314727 3.490345 4.581822 10 H 4.881552 4.411460 3.106933 3.195673 4.324464 11 H 5.258276 4.406587 3.090921 3.187731 4.318089 12 H 5.118003 4.402959 3.100200 2.132960 2.764620 13 H 5.493164 4.413642 3.097766 2.134692 2.768562 14 C 1.389472 2.401682 3.711134 4.721463 4.868975 15 C 2.410338 2.774296 4.206176 5.108266 5.069122 16 C 2.783848 2.401869 3.710388 4.463797 4.355516 17 C 2.415532 1.390166 2.439545 3.161871 3.210155 18 H 3.392679 2.144525 2.653493 3.053884 3.034091 19 H 3.866952 3.382668 4.580213 5.198893 4.965427 20 H 3.391370 3.857569 5.289447 6.167032 6.054238 21 H 2.143072 3.382591 4.581533 5.590348 5.753620 22 H 1.082271 2.145175 2.656675 3.678962 4.197509 6 7 8 9 10 6 C 0.000000 7 C 1.530980 0.000000 8 C 2.428969 1.521143 0.000000 9 O 3.603271 2.443307 1.203981 0.000000 10 H 2.207555 1.090825 2.134471 2.761220 0.000000 11 H 2.206910 1.090892 2.133612 2.772617 1.754395 12 H 1.090843 2.207223 3.187851 4.313701 2.405442 13 H 1.090888 2.207168 3.195578 4.328745 2.974029 14 C 5.978450 5.848913 4.462932 4.364194 6.260595 15 C 6.486493 6.493433 5.121279 5.094692 7.083478 16 C 5.860560 6.002071 4.745123 4.904442 6.763912 17 C 4.509340 4.686911 3.538324 3.905721 5.512810 18 H 4.292624 4.615050 3.710151 4.232820 5.571367 19 H 6.588683 6.809281 5.620744 5.797510 7.645163 20 H 7.562740 7.570658 6.181407 6.082790 8.145245 21 H 6.775273 6.567679 5.192550 4.968418 6.839343 22 H 4.573205 4.252992 3.026830 3.006162 4.405180 11 12 13 14 15 11 H 0.000000 12 H 2.979558 0.000000 13 H 2.404352 1.754423 0.000000 14 C 6.562423 6.440800 6.750310 0.000000 15 C 7.090399 7.064987 7.088866 1.391150 0.000000 16 C 6.481576 6.558740 6.284360 2.408607 1.391041 17 C 5.154244 5.268338 4.908654 2.783473 2.410099 18 H 4.924310 5.145534 4.453146 3.865735 3.394781 19 H 7.195141 7.328549 6.875042 3.391622 2.150165 20 H 8.154602 8.125053 8.151626 2.148634 1.083273 21 H 7.324153 7.140836 7.621627 1.083123 2.150062 22 H 5.113068 4.873931 5.534656 2.152658 3.394723 16 17 18 19 20 16 C 0.000000 17 C 1.389548 0.000000 18 H 2.153102 1.082312 0.000000 19 H 1.083114 2.143107 2.477170 0.000000 20 H 2.148872 3.391421 4.290588 2.478090 0.000000 21 H 3.391484 3.866593 4.948846 4.288574 2.477359 22 H 3.866083 3.392988 4.280633 4.949179 4.290026 21 22 21 H 0.000000 22 H 2.476587 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6190641 0.5934392 0.4910230 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.3238475813 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.005117 0.015804 0.010738 Rot= 0.999991 -0.003436 0.000124 -0.002327 Ang= -0.48 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893258601 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367403 -0.000559125 0.000635312 2 6 0.000241301 0.001049844 -0.000678801 3 7 0.000516018 -0.001082304 -0.000666095 4 6 -0.000434927 0.000500420 0.000667518 5 8 0.000021924 -0.000024449 0.000027670 6 6 0.000092124 -0.000001074 0.000071533 7 6 0.000019354 -0.000077287 0.000013819 8 6 0.000100889 0.000249147 -0.000054631 9 8 -0.000028317 -0.000079677 0.000031206 10 1 -0.000000773 0.000013265 -0.000005690 11 1 -0.000033700 -0.000010160 0.000004502 12 1 -0.000017354 -0.000006452 -0.000006524 13 1 -0.000012220 0.000018541 -0.000024106 14 6 -0.000101375 0.000002859 0.000008986 15 6 0.000073999 0.000023556 -0.000024282 16 6 -0.000093520 -0.000038108 -0.000041516 17 6 0.000053517 -0.000010053 0.000088129 18 1 -0.000019159 -0.000003687 -0.000055462 19 1 -0.000005696 -0.000001639 0.000013757 20 1 -0.000014206 0.000025770 0.000003992 21 1 0.000029508 -0.000013508 -0.000000104 22 1 -0.000019985 0.000024121 -0.000009214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082304 RMS 0.000285866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849379 RMS 0.000126224 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 20 out of 61 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= -7.82D-05 DEPred=-8.14D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.1548D+00 4.0107D-01 Trust test= 9.61D-01 RLast= 1.34D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00490 0.00851 0.01799 0.01972 Eigenvalues --- 0.02105 0.02189 0.02224 0.02277 0.02304 Eigenvalues --- 0.02538 0.02740 0.02758 0.03534 0.03796 Eigenvalues --- 0.04838 0.05190 0.05596 0.08360 0.08638 Eigenvalues --- 0.09056 0.10578 0.14815 0.15135 0.15555 Eigenvalues --- 0.15954 0.15989 0.18167 0.20342 0.21325 Eigenvalues --- 0.22214 0.23451 0.23783 0.24726 0.25450 Eigenvalues --- 0.26584 0.28596 0.29047 0.31054 0.34598 Eigenvalues --- 0.34677 0.34696 0.34720 0.35451 0.35596 Eigenvalues --- 0.35613 0.35656 0.35816 0.36215 0.39327 Eigenvalues --- 0.41116 0.43187 0.44891 0.46767 0.47545 Eigenvalues --- 0.47762 0.48349 0.96557 1.016511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.94029048D-07 EMin= 6.41843109D-04 Quartic linear search produced a step of -0.02571. Iteration 1 RMS(Cart)= 0.00125520 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62732 0.00006 -0.00001 0.00014 0.00013 2.62745 R2 2.62572 0.00005 0.00001 0.00008 0.00009 2.62581 R3 2.04520 -0.00003 0.00001 -0.00008 -0.00007 2.04513 R4 2.70594 0.00022 0.00005 0.00052 0.00057 2.70652 R5 2.62703 0.00002 -0.00002 0.00003 0.00001 2.62704 R6 2.65234 0.00002 -0.00003 0.00002 -0.00001 2.65233 R7 2.65202 -0.00006 -0.00004 -0.00010 -0.00014 2.65188 R8 2.27517 -0.00004 -0.00000 -0.00004 -0.00005 2.27513 R9 2.87413 0.00007 0.00003 0.00024 0.00027 2.87440 R10 2.89313 -0.00000 0.00003 0.00001 0.00004 2.89317 R11 2.06139 -0.00001 0.00000 -0.00002 -0.00002 2.06137 R12 2.06148 -0.00000 0.00000 -0.00003 -0.00003 2.06145 R13 2.87454 -0.00003 0.00001 -0.00013 -0.00012 2.87442 R14 2.06136 -0.00001 -0.00000 -0.00004 -0.00005 2.06132 R15 2.06149 0.00001 0.00000 0.00001 0.00002 2.06150 R16 2.27519 0.00009 0.00000 0.00009 0.00009 2.27528 R17 2.62889 -0.00002 -0.00000 -0.00002 -0.00002 2.62887 R18 2.04681 0.00000 0.00000 0.00001 0.00001 2.04682 R19 2.62869 -0.00004 0.00000 -0.00010 -0.00010 2.62859 R20 2.04709 0.00001 0.00000 0.00003 0.00003 2.04712 R21 2.62586 0.00007 0.00001 0.00014 0.00015 2.62601 R22 2.04679 0.00001 0.00000 0.00001 0.00002 2.04680 R23 2.04527 -0.00004 0.00001 -0.00013 -0.00012 2.04515 A1 2.08624 0.00001 0.00001 0.00007 0.00007 2.08631 A2 2.09162 0.00000 -0.00002 0.00007 0.00005 2.09168 A3 2.10526 -0.00002 0.00001 -0.00013 -0.00012 2.10514 A4 2.08977 0.00006 -0.00001 0.00010 0.00010 2.08988 A5 2.10532 -0.00005 0.00000 -0.00013 -0.00013 2.10520 A6 2.08797 -0.00001 -0.00000 0.00003 0.00004 2.08800 A7 2.15303 0.00006 -0.00001 0.00020 0.00019 2.15322 A8 2.15459 0.00003 -0.00002 0.00020 0.00019 2.15478 A9 1.97462 -0.00007 0.00006 -0.00037 -0.00031 1.97431 A10 2.18188 0.00001 -0.00000 0.00001 0.00001 2.18189 A11 1.88412 0.00003 -0.00003 0.00021 0.00018 1.88430 A12 2.21718 -0.00004 0.00003 -0.00022 -0.00019 2.21699 A13 1.84092 -0.00002 -0.00000 -0.00012 -0.00012 1.84080 A14 1.89162 0.00000 -0.00001 -0.00020 -0.00021 1.89141 A15 1.89392 -0.00001 0.00000 -0.00016 -0.00016 1.89376 A16 1.98295 0.00004 0.00012 -0.00021 -0.00009 1.98286 A17 1.98282 -0.00001 -0.00011 0.00054 0.00043 1.98324 A18 1.86846 -0.00000 0.00000 0.00011 0.00011 1.86858 A19 1.84074 -0.00003 0.00000 -0.00012 -0.00012 1.84063 A20 1.98345 0.00004 0.00012 -0.00007 0.00005 1.98350 A21 1.98244 -0.00002 -0.00013 0.00028 0.00015 1.98259 A22 1.89342 0.00002 -0.00000 0.00013 0.00012 1.89355 A23 1.89219 -0.00001 -0.00000 -0.00039 -0.00039 1.89180 A24 1.86844 0.00000 0.00001 0.00015 0.00015 1.86859 A25 1.88407 0.00010 -0.00002 0.00040 0.00038 1.88445 A26 2.18188 -0.00002 -0.00001 -0.00005 -0.00006 2.18182 A27 2.21723 -0.00008 0.00003 -0.00034 -0.00031 2.21692 A28 2.09763 0.00000 -0.00002 -0.00000 -0.00002 2.09762 A29 2.08827 -0.00003 0.00001 -0.00023 -0.00022 2.08805 A30 2.09728 0.00003 0.00001 0.00023 0.00024 2.09751 A31 2.09319 0.00001 0.00002 -0.00001 0.00001 2.09319 A32 2.09472 0.00003 -0.00000 0.00019 0.00019 2.09491 A33 2.09528 -0.00003 -0.00001 -0.00018 -0.00020 2.09508 A34 2.09733 0.00001 -0.00001 0.00004 0.00003 2.09736 A35 2.09763 0.00000 0.00000 0.00005 0.00005 2.09767 A36 2.08823 -0.00001 0.00001 -0.00009 -0.00008 2.08815 A37 2.08660 0.00001 0.00000 0.00004 0.00004 2.08664 A38 2.09073 0.00002 -0.00002 0.00019 0.00018 2.09090 A39 2.10583 -0.00003 0.00001 -0.00023 -0.00022 2.10561 D1 -3.13525 -0.00017 -0.00053 0.00024 -0.00029 -3.13554 D2 -0.01046 0.00016 0.00050 0.00011 0.00061 -0.00985 D3 0.01824 -0.00020 -0.00066 0.00005 -0.00061 0.01762 D4 -3.14016 0.00013 0.00036 -0.00008 0.00028 -3.13988 D5 0.00967 -0.00006 -0.00021 0.00020 -0.00001 0.00966 D6 -3.13474 -0.00005 -0.00015 -0.00024 -0.00039 -3.13513 D7 3.13928 -0.00003 -0.00007 0.00039 0.00032 3.13960 D8 -0.00514 -0.00002 -0.00002 -0.00005 -0.00007 -0.00520 D9 1.98967 0.00085 -0.00000 0.00000 0.00000 1.98967 D10 -1.10208 0.00049 -0.00113 -0.00083 -0.00196 -1.10404 D11 -1.13529 0.00052 -0.00102 0.00013 -0.00088 -1.13617 D12 2.05615 0.00017 -0.00214 -0.00070 -0.00285 2.05330 D13 0.00350 -0.00016 -0.00047 0.00000 -0.00047 0.00303 D14 -3.13015 -0.00013 -0.00044 0.00048 0.00004 -3.13011 D15 3.12830 0.00017 0.00055 -0.00013 0.00043 3.12873 D16 -0.00534 0.00021 0.00058 0.00035 0.00094 -0.00441 D17 0.02807 -0.00021 -0.00066 -0.00046 -0.00112 0.02696 D18 -3.11546 -0.00019 -0.00059 -0.00041 -0.00100 -3.11646 D19 3.12444 0.00011 0.00037 0.00031 0.00067 3.12512 D20 -0.01909 0.00013 0.00043 0.00036 0.00079 -0.01830 D21 3.12088 0.00019 0.00060 0.00078 0.00138 3.12225 D22 -0.02056 0.00021 0.00066 0.00062 0.00127 -0.01929 D23 0.02455 -0.00014 -0.00043 0.00001 -0.00042 0.02414 D24 -3.11688 -0.00011 -0.00037 -0.00015 -0.00052 -3.11740 D25 0.00555 -0.00007 -0.00025 -0.00057 -0.00082 0.00473 D26 2.13497 -0.00004 -0.00011 -0.00099 -0.00111 2.13386 D27 -2.12494 -0.00004 -0.00011 -0.00106 -0.00117 -2.12611 D28 -3.13803 -0.00005 -0.00018 -0.00051 -0.00069 -3.13873 D29 -1.00862 -0.00002 -0.00005 -0.00094 -0.00098 -1.00960 D30 1.01466 -0.00002 -0.00005 -0.00100 -0.00104 1.01362 D31 0.00825 -0.00001 0.00000 0.00056 0.00056 0.00882 D32 2.07999 0.00002 0.00007 0.00060 0.00067 2.08066 D33 -2.06142 0.00004 0.00008 0.00096 0.00104 -2.06039 D34 -2.06111 -0.00002 -0.00005 0.00100 0.00095 -2.06016 D35 0.01063 0.00001 0.00002 0.00103 0.00105 0.01168 D36 2.15240 0.00003 0.00002 0.00140 0.00142 2.15382 D37 2.08037 -0.00004 -0.00006 0.00059 0.00053 2.08089 D38 -2.13108 -0.00002 0.00001 0.00062 0.00063 -2.13045 D39 0.01069 0.00000 0.00001 0.00099 0.00100 0.01169 D40 -0.01940 0.00008 0.00024 -0.00037 -0.00013 -0.01953 D41 3.12204 0.00006 0.00018 -0.00021 -0.00002 3.12201 D42 -2.15027 0.00004 0.00010 -0.00029 -0.00019 -2.15046 D43 0.99117 0.00002 0.00003 -0.00012 -0.00009 0.99108 D44 2.10963 0.00004 0.00009 -0.00032 -0.00023 2.10940 D45 -1.03212 0.00001 0.00003 -0.00015 -0.00013 -1.03225 D46 -0.00199 -0.00005 -0.00010 -0.00062 -0.00072 -0.00271 D47 3.13800 0.00000 0.00003 -0.00033 -0.00029 3.13771 D48 -3.14075 -0.00006 -0.00015 -0.00018 -0.00033 -3.14108 D49 -0.00076 -0.00000 -0.00002 0.00011 0.00009 -0.00066 D50 -0.00503 0.00005 0.00012 0.00074 0.00086 -0.00418 D51 3.13742 0.00006 0.00018 0.00046 0.00064 3.13805 D52 3.13816 -0.00000 -0.00001 0.00044 0.00043 3.13859 D53 -0.00258 0.00001 0.00004 0.00017 0.00021 -0.00237 D54 0.00428 0.00005 0.00016 -0.00043 -0.00027 0.00402 D55 3.13786 0.00002 0.00013 -0.00091 -0.00078 3.13708 D56 -3.13816 0.00004 0.00011 -0.00015 -0.00005 -3.13821 D57 -0.00458 0.00001 0.00008 -0.00063 -0.00056 -0.00514 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004913 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-3.550596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267026 -1.003011 0.485110 2 6 0 -0.010142 0.001655 1.411303 3 7 0 1.230154 0.007572 2.127474 4 6 0 2.206494 1.003890 1.972310 5 8 0 2.105191 1.964337 1.253449 6 6 0 3.385479 0.648433 2.865217 7 6 0 2.996669 -0.663482 3.551996 8 6 0 1.616991 -1.009798 3.013257 9 8 0 0.955228 -1.978554 3.283937 10 1 0 3.672379 -1.490518 3.330016 11 1 0 2.932397 -0.585370 4.638197 12 1 0 4.276881 0.567665 2.241684 13 1 0 3.554414 1.472348 3.559932 14 6 0 -1.468684 -1.000569 -0.212579 15 6 0 -2.402581 0.006973 0.006421 16 6 0 -2.134578 1.013221 0.928642 17 6 0 -0.938245 1.012039 1.635641 18 1 0 -0.720054 1.793442 2.351927 19 1 0 -2.857330 1.801516 1.100032 20 1 0 -3.337068 0.008421 -0.541526 21 1 0 -1.673024 -1.785801 -0.930091 22 1 0 0.463660 -1.784408 0.321566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390387 0.000000 3 N 2.441349 1.432226 0.000000 4 C 3.515354 2.496534 1.403555 0.000000 5 O 3.875941 2.889927 2.314853 1.203945 0.000000 6 C 4.661864 3.749991 2.366515 1.521065 2.443060 7 C 4.491411 3.750451 2.366463 2.428973 3.603261 8 C 3.152950 2.497370 1.403316 2.342226 3.490093 9 O 3.206091 2.891353 2.314667 3.490129 4.581668 10 H 4.883652 4.412369 3.107224 3.195974 4.324839 11 H 5.259170 4.406357 3.090783 3.187418 4.317615 12 H 5.118561 4.403234 3.099886 2.132922 2.764695 13 H 5.494118 4.414250 3.098336 2.134685 2.768061 14 C 1.389517 2.401830 3.711593 4.722132 4.869547 15 C 2.410354 2.774434 4.206617 5.109025 5.070144 16 C 2.783821 2.401969 3.710788 4.464777 4.357265 17 C 2.415508 1.390172 2.439838 3.162720 3.211767 18 H 3.392696 2.144586 2.653869 3.054862 3.036094 19 H 3.866933 3.382731 4.580546 5.199942 4.967561 20 H 3.391479 3.857722 5.289903 6.167771 6.055223 21 H 2.142985 3.382646 4.581848 5.590793 5.753806 22 H 1.082234 2.145235 2.657068 3.679271 4.197156 6 7 8 9 10 6 C 0.000000 7 C 1.531000 0.000000 8 C 2.428826 1.521080 0.000000 9 O 3.603124 2.443102 1.204029 0.000000 10 H 2.207591 1.090801 2.134490 2.761016 0.000000 11 H 2.207037 1.090901 2.133275 2.772035 1.754481 12 H 1.090832 2.207166 3.187276 4.313108 2.405411 13 H 1.090873 2.207468 3.195858 4.329049 2.974114 14 C 5.979543 5.850216 4.464022 4.365481 6.262632 15 C 6.487359 6.494036 5.121703 5.095027 7.084765 16 C 5.861265 6.001917 4.744733 4.903573 6.764322 17 C 4.509840 4.686505 3.537638 3.904582 5.512853 18 H 4.293008 4.614181 3.709082 4.231212 5.570863 19 H 6.589245 6.808645 5.619917 5.796030 7.645091 20 H 7.563607 7.571300 6.181905 6.083258 8.146655 21 H 6.776305 6.569226 5.193878 4.970200 6.841712 22 H 4.574484 4.255383 3.029092 3.009148 4.408290 11 12 13 14 15 11 H 0.000000 12 H 2.980000 0.000000 13 H 2.404946 1.754476 0.000000 14 C 6.562921 6.441606 6.751197 0.000000 15 C 7.089867 7.065832 7.089467 1.391138 0.000000 16 C 6.480010 6.559680 6.284832 2.408558 1.390989 17 C 5.152565 5.268994 4.909049 2.783500 2.410144 18 H 4.922010 5.146265 4.453476 3.865699 3.394666 19 H 7.192828 7.329579 6.875312 3.391602 2.150154 20 H 8.154036 8.125960 8.152150 2.148749 1.083288 21 H 7.325078 7.141451 7.622463 1.083129 2.150197 22 H 5.115238 4.874398 5.535904 2.152596 3.394657 16 17 18 19 20 16 C 0.000000 17 C 1.389626 0.000000 18 H 2.152989 1.082249 0.000000 19 H 1.083122 2.143138 2.476945 0.000000 20 H 2.148720 3.391409 4.290353 2.477912 0.000000 21 H 3.391525 3.866625 4.948815 4.288685 2.477752 22 H 3.866020 3.392970 4.280718 4.949124 4.290069 21 22 21 H 0.000000 22 H 2.476300 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191692 0.5931985 0.4909841 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2812142879 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000210 -0.000556 -0.000235 Rot= 1.000000 0.000089 -0.000014 0.000053 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893258972 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361194 -0.000497637 0.000653053 2 6 0.000308457 0.000974634 -0.000600139 3 7 0.000460569 -0.001013484 -0.000693619 4 6 -0.000405432 0.000501620 0.000648850 5 8 0.000005432 0.000010153 0.000002672 6 6 0.000012001 -0.000010612 0.000021777 7 6 0.000003705 -0.000008082 -0.000004287 8 6 -0.000009450 0.000080143 -0.000039753 9 8 -0.000018623 -0.000046207 0.000013871 10 1 0.000001922 0.000005449 -0.000001045 11 1 -0.000005547 -0.000000080 0.000001884 12 1 -0.000003405 -0.000002072 -0.000002636 13 1 -0.000003705 0.000001837 -0.000003435 14 6 -0.000024329 0.000019049 -0.000001280 15 6 0.000013047 -0.000013251 0.000000248 16 6 -0.000010936 0.000000409 -0.000016326 17 6 0.000030534 -0.000012323 0.000016526 18 1 -0.000002583 0.000006833 -0.000003309 19 1 0.000001932 -0.000001452 0.000002252 20 1 -0.000003244 0.000002610 0.000002475 21 1 0.000008569 -0.000002440 0.000001571 22 1 0.000002279 0.000004903 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013484 RMS 0.000269182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837803 RMS 0.000120254 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 20 out of 61 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= -3.71D-07 DEPred=-3.55D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.39D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00491 0.00849 0.01796 0.01963 Eigenvalues --- 0.02109 0.02187 0.02223 0.02277 0.02303 Eigenvalues --- 0.02535 0.02757 0.02788 0.03530 0.03795 Eigenvalues --- 0.04827 0.05180 0.05542 0.08374 0.08618 Eigenvalues --- 0.09038 0.10501 0.14644 0.15112 0.15543 Eigenvalues --- 0.15898 0.15988 0.18171 0.20146 0.21327 Eigenvalues --- 0.22204 0.23423 0.23678 0.24899 0.25411 Eigenvalues --- 0.26514 0.28706 0.28978 0.31092 0.34564 Eigenvalues --- 0.34674 0.34691 0.34716 0.35538 0.35593 Eigenvalues --- 0.35614 0.35689 0.35754 0.36384 0.39385 Eigenvalues --- 0.41038 0.43183 0.44499 0.46759 0.47188 Eigenvalues --- 0.48001 0.49092 0.95990 1.015771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.30677946D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13801 -0.13801 Iteration 1 RMS(Cart)= 0.00015399 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62745 -0.00002 0.00002 -0.00005 -0.00003 2.62742 R2 2.62581 0.00001 0.00001 0.00001 0.00002 2.62582 R3 2.04513 -0.00000 -0.00001 0.00001 -0.00000 2.04512 R4 2.70652 0.00000 0.00008 -0.00004 0.00003 2.70655 R5 2.62704 -0.00002 0.00000 -0.00003 -0.00003 2.62701 R6 2.65233 0.00001 -0.00000 0.00002 0.00002 2.65235 R7 2.65188 -0.00005 -0.00002 -0.00011 -0.00013 2.65176 R8 2.27513 0.00001 -0.00001 0.00000 -0.00000 2.27512 R9 2.87440 0.00001 0.00004 0.00004 0.00008 2.87447 R10 2.89317 -0.00000 0.00001 -0.00002 -0.00002 2.89315 R11 2.06137 -0.00000 -0.00000 0.00000 0.00000 2.06137 R12 2.06145 -0.00000 -0.00000 -0.00001 -0.00001 2.06144 R13 2.87442 -0.00000 -0.00002 0.00001 -0.00001 2.87442 R14 2.06132 -0.00000 -0.00001 -0.00001 -0.00001 2.06130 R15 2.06150 0.00000 0.00000 0.00001 0.00001 2.06151 R16 2.27528 0.00005 0.00001 0.00005 0.00006 2.27535 R17 2.62887 -0.00001 -0.00000 -0.00003 -0.00003 2.62884 R18 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R19 2.62859 -0.00000 -0.00001 0.00000 -0.00001 2.62858 R20 2.04712 0.00000 0.00000 0.00000 0.00001 2.04712 R21 2.62601 0.00001 0.00002 0.00001 0.00003 2.62604 R22 2.04680 -0.00000 0.00000 -0.00001 -0.00000 2.04680 R23 2.04515 0.00000 -0.00002 0.00002 0.00000 2.04515 A1 2.08631 -0.00000 0.00001 -0.00002 -0.00001 2.08630 A2 2.09168 -0.00000 0.00001 -0.00002 -0.00002 2.09166 A3 2.10514 0.00001 -0.00002 0.00004 0.00003 2.10517 A4 2.08988 0.00001 0.00001 0.00001 0.00002 2.08990 A5 2.10520 0.00001 -0.00002 0.00004 0.00003 2.10522 A6 2.08800 -0.00002 0.00001 -0.00006 -0.00005 2.08795 A7 2.15322 0.00001 0.00003 -0.00000 0.00002 2.15325 A8 2.15478 -0.00003 0.00003 -0.00009 -0.00006 2.15472 A9 1.97431 0.00003 -0.00004 0.00008 0.00004 1.97435 A10 2.18189 0.00002 0.00000 0.00005 0.00005 2.18194 A11 1.88430 -0.00002 0.00002 -0.00008 -0.00005 1.88425 A12 2.21699 0.00000 -0.00003 0.00003 0.00000 2.21699 A13 1.84080 0.00000 -0.00002 0.00001 -0.00001 1.84079 A14 1.89141 -0.00000 -0.00003 -0.00003 -0.00005 1.89136 A15 1.89376 -0.00000 -0.00002 -0.00000 -0.00002 1.89374 A16 1.98286 0.00004 -0.00001 -0.00003 -0.00004 1.98281 A17 1.98324 -0.00004 0.00006 0.00002 0.00008 1.98333 A18 1.86858 0.00000 0.00002 0.00002 0.00003 1.86861 A19 1.84063 0.00000 -0.00002 0.00001 -0.00001 1.84062 A20 1.98350 0.00004 0.00001 -0.00001 -0.00001 1.98350 A21 1.98259 -0.00004 0.00002 -0.00003 -0.00001 1.98259 A22 1.89355 0.00000 0.00002 0.00004 0.00006 1.89361 A23 1.89180 -0.00000 -0.00005 -0.00002 -0.00007 1.89173 A24 1.86859 0.00000 0.00002 0.00001 0.00003 1.86862 A25 1.88445 -0.00000 0.00005 -0.00003 0.00002 1.88447 A26 2.18182 0.00001 -0.00001 0.00006 0.00005 2.18187 A27 2.21692 -0.00001 -0.00004 -0.00003 -0.00007 2.21685 A28 2.09762 0.00000 -0.00000 0.00000 -0.00000 2.09761 A29 2.08805 -0.00001 -0.00003 -0.00003 -0.00006 2.08799 A30 2.09751 0.00001 0.00003 0.00003 0.00006 2.09758 A31 2.09319 -0.00000 0.00000 -0.00000 0.00000 2.09320 A32 2.09491 0.00001 0.00003 0.00001 0.00004 2.09495 A33 2.09508 -0.00000 -0.00003 -0.00001 -0.00004 2.09504 A34 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09737 A35 2.09767 0.00000 0.00001 0.00001 0.00001 2.09769 A36 2.08815 -0.00000 -0.00001 -0.00001 -0.00002 2.08813 A37 2.08664 -0.00001 0.00001 -0.00003 -0.00002 2.08662 A38 2.09090 0.00001 0.00002 0.00004 0.00006 2.09097 A39 2.10561 -0.00000 -0.00003 -0.00001 -0.00004 2.10557 D1 -3.13554 -0.00017 -0.00004 0.00004 0.00000 -3.13554 D2 -0.00985 0.00015 0.00008 -0.00012 -0.00004 -0.00989 D3 0.01762 -0.00019 -0.00008 0.00002 -0.00006 0.01756 D4 -3.13988 0.00012 0.00004 -0.00014 -0.00010 -3.13998 D5 0.00966 -0.00006 -0.00000 -0.00001 -0.00001 0.00966 D6 -3.13513 -0.00004 -0.00005 0.00004 -0.00002 -3.13515 D7 3.13960 -0.00004 0.00004 0.00001 0.00005 3.13965 D8 -0.00520 -0.00002 -0.00001 0.00005 0.00004 -0.00516 D9 1.98967 0.00084 0.00000 0.00000 0.00000 1.98968 D10 -1.10404 0.00049 -0.00027 0.00016 -0.00011 -1.10415 D11 -1.13617 0.00053 -0.00012 0.00016 0.00004 -1.13613 D12 2.05330 0.00018 -0.00039 0.00032 -0.00007 2.05323 D13 0.00303 -0.00015 -0.00006 0.00010 0.00003 0.00306 D14 -3.13011 -0.00012 0.00001 0.00015 0.00016 -3.12996 D15 3.12873 0.00016 0.00006 -0.00007 -0.00001 3.12872 D16 -0.00441 0.00019 0.00013 -0.00001 0.00011 -0.00429 D17 0.02696 -0.00020 -0.00015 0.00016 0.00001 0.02696 D18 -3.11646 -0.00018 -0.00014 0.00011 -0.00003 -3.11649 D19 3.12512 0.00012 0.00009 0.00002 0.00011 3.12523 D20 -0.01830 0.00013 0.00011 -0.00004 0.00007 -0.01822 D21 3.12225 0.00018 0.00019 -0.00001 0.00018 3.12244 D22 -0.01929 0.00020 0.00018 0.00003 0.00020 -0.01908 D23 0.02414 -0.00013 -0.00006 0.00014 0.00008 0.02422 D24 -3.11740 -0.00011 -0.00007 0.00017 0.00010 -3.11731 D25 0.00473 -0.00007 -0.00011 -0.00008 -0.00019 0.00454 D26 2.13386 -0.00003 -0.00015 -0.00012 -0.00027 2.13359 D27 -2.12611 -0.00003 -0.00016 -0.00011 -0.00027 -2.12638 D28 -3.13873 -0.00006 -0.00010 -0.00013 -0.00023 -3.13895 D29 -1.00960 -0.00001 -0.00014 -0.00017 -0.00031 -1.00991 D30 1.01362 -0.00001 -0.00014 -0.00016 -0.00031 1.01331 D31 0.00882 -0.00000 0.00008 0.00015 0.00023 0.00904 D32 2.08066 0.00002 0.00009 0.00020 0.00029 2.08096 D33 -2.06039 0.00002 0.00014 0.00018 0.00032 -2.06006 D34 -2.06016 -0.00002 0.00013 0.00019 0.00032 -2.05985 D35 0.01168 0.00000 0.00014 0.00024 0.00039 0.01207 D36 2.15382 0.00000 0.00020 0.00022 0.00042 2.15423 D37 2.08089 -0.00002 0.00007 0.00017 0.00024 2.08113 D38 -2.13045 -0.00000 0.00009 0.00022 0.00031 -2.13014 D39 0.01169 -0.00000 0.00014 0.00020 0.00034 0.01203 D40 -0.01953 0.00008 -0.00002 -0.00017 -0.00019 -0.01972 D41 3.12201 0.00006 -0.00000 -0.00021 -0.00021 3.12180 D42 -2.15046 0.00003 -0.00003 -0.00019 -0.00021 -2.15068 D43 0.99108 0.00001 -0.00001 -0.00022 -0.00023 0.99084 D44 2.10940 0.00003 -0.00003 -0.00021 -0.00024 2.10915 D45 -1.03225 0.00001 -0.00002 -0.00024 -0.00026 -1.03251 D46 -0.00271 -0.00003 -0.00010 0.00016 0.00006 -0.00265 D47 3.13771 0.00001 -0.00004 0.00006 0.00002 3.13773 D48 -3.14108 -0.00005 -0.00005 0.00012 0.00008 -3.14101 D49 -0.00066 -0.00001 0.00001 0.00002 0.00003 -0.00063 D50 -0.00418 0.00003 0.00012 -0.00019 -0.00007 -0.00425 D51 3.13805 0.00005 0.00009 -0.00010 -0.00002 3.13803 D52 3.13859 -0.00001 0.00006 -0.00009 -0.00003 3.13856 D53 -0.00237 0.00001 0.00003 -0.00000 0.00003 -0.00234 D54 0.00402 0.00006 -0.00004 0.00006 0.00003 0.00404 D55 3.13708 0.00004 -0.00011 0.00001 -0.00010 3.13698 D56 -3.13821 0.00004 -0.00001 -0.00002 -0.00003 -3.13824 D57 -0.00514 0.00002 -0.00008 -0.00008 -0.00016 -0.00530 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.630067D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0822 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4322 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3902 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4033 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5211 -DE/DX = 0.0 ! ! R10 R(6,7) 1.531 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5211 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.204 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5369 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.8442 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.6156 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7411 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6189 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6338 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3707 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4599 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.1197 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.0131 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.9626 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.0242 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.47 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3698 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.5044 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6092 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6316 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0617 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4601 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6463 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5941 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4922 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3922 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0622 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.9709 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.009 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.02 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1845 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6365 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1787 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9312 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0294 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0393 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.17 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1878 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6422 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5557 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.8 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6425 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.6532 -DE/DX = -0.0002 ! ! D2 D(14,1,2,17) -0.5645 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 1.0097 -DE/DX = -0.0002 ! ! D4 D(22,1,2,17) -179.9016 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.5537 -DE/DX = -0.0001 ! ! D6 D(2,1,14,21) -179.63 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.8856 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.2981 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 113.9999 -DE/DX = 0.0008 ! ! D10 D(1,2,3,8) -63.2567 -DE/DX = 0.0005 ! ! D11 D(17,2,3,4) -65.0978 -DE/DX = 0.0005 ! ! D12 D(17,2,3,8) 117.6456 -DE/DX = 0.0002 ! ! D13 D(1,2,17,16) 0.1735 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.3422 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.2632 -DE/DX = 0.0002 ! ! D16 D(3,2,17,18) -0.2525 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) 1.5445 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.5599 -DE/DX = -0.0002 ! ! D19 D(8,3,4,5) 179.0561 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -1.0483 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 178.892 -DE/DX = 0.0002 ! ! D22 D(2,3,8,9) -1.105 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.3829 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.614 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.2712 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.261 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.817 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.8359 -DE/DX = -0.0001 ! ! D29 D(5,4,6,12) -57.8461 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.0759 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.5052 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.2131 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.0514 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.0388 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.6692 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.4047 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.2262 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.0658 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.6697 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -1.1188 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 178.8781 -DE/DX = 0.0001 ! ! D42 D(10,7,8,3) -123.2123 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 56.7846 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 120.8595 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -59.1436 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1554 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.7774 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9708 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0379 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.2393 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.7971 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8279 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1358 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.2301 -DE/DX = 0.0001 ! ! D55 D(15,16,17,18) 179.7417 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.806 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.2945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01718252 RMS(Int)= 0.00737453 Iteration 2 RMS(Cart)= 0.00015477 RMS(Int)= 0.00737385 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00737385 Iteration 1 RMS(Cart)= 0.01014651 RMS(Int)= 0.00435085 Iteration 2 RMS(Cart)= 0.00599012 RMS(Int)= 0.00484857 Iteration 3 RMS(Cart)= 0.00353540 RMS(Int)= 0.00552323 Iteration 4 RMS(Cart)= 0.00208634 RMS(Int)= 0.00601087 Iteration 5 RMS(Cart)= 0.00123112 RMS(Int)= 0.00632217 Iteration 6 RMS(Cart)= 0.00072643 RMS(Int)= 0.00651279 Iteration 7 RMS(Cart)= 0.00042863 RMS(Int)= 0.00662745 Iteration 8 RMS(Cart)= 0.00025291 RMS(Int)= 0.00669582 Iteration 9 RMS(Cart)= 0.00014923 RMS(Int)= 0.00673641 Iteration 10 RMS(Cart)= 0.00008805 RMS(Int)= 0.00676044 Iteration 11 RMS(Cart)= 0.00005195 RMS(Int)= 0.00677464 Iteration 12 RMS(Cart)= 0.00003065 RMS(Int)= 0.00678303 Iteration 13 RMS(Cart)= 0.00001809 RMS(Int)= 0.00678799 Iteration 14 RMS(Cart)= 0.00001067 RMS(Int)= 0.00679091 Iteration 15 RMS(Cart)= 0.00000630 RMS(Int)= 0.00679264 Iteration 16 RMS(Cart)= 0.00000372 RMS(Int)= 0.00679366 Iteration 17 RMS(Cart)= 0.00000219 RMS(Int)= 0.00679426 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00679461 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00679482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282157 -1.024569 0.496043 2 6 0 0.006970 0.007773 1.381563 3 7 0 1.247037 0.002781 2.098182 4 6 0 2.202889 1.025375 1.994479 5 8 0 2.092562 2.007295 1.306528 6 6 0 3.375081 0.664096 2.894116 7 6 0 2.998469 -0.672851 3.538492 8 6 0 1.632494 -1.026594 2.970351 9 8 0 0.980310 -2.010146 3.209441 10 1 0 3.689456 -1.484957 3.308496 11 1 0 2.916317 -0.620403 4.625076 12 1 0 4.277180 0.621013 2.282211 13 1 0 3.517120 1.468135 3.617659 14 6 0 -1.494016 -1.024823 -0.183804 15 6 0 -2.409790 0.002602 0.018706 16 6 0 -2.115173 1.029341 0.909775 17 6 0 -0.908456 1.031172 1.598978 18 1 0 -0.671479 1.826096 2.294167 19 1 0 -2.826129 1.830142 1.072388 20 1 0 -3.352794 0.001224 -0.514481 21 1 0 -1.721366 -1.829053 -0.872893 22 1 0 0.432677 -1.823649 0.348443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390493 0.000000 3 N 2.441461 1.432248 0.000000 4 C 3.552891 2.496646 1.403605 0.000000 5 O 3.935527 2.890227 2.315104 1.203999 0.000000 6 C 4.688041 3.750033 2.366309 1.521152 2.443251 7 C 4.488063 3.750288 2.366112 2.429176 3.603541 8 C 3.128593 2.497297 1.403164 2.342703 3.490624 9 O 3.150827 2.891457 2.314717 3.490734 4.582359 10 H 4.888308 4.416109 3.105420 3.199733 4.330562 11 H 5.238558 4.402190 3.091932 3.183960 4.312322 12 H 5.165838 4.407031 3.098039 2.132834 2.765193 13 H 5.512945 4.410662 3.099895 2.134937 2.767921 14 C 1.389531 2.401997 3.711712 4.755559 4.927309 15 C 2.410343 2.774551 4.206733 5.121186 5.093961 16 C 2.783823 2.402015 3.710875 4.452219 4.338069 17 C 2.415531 1.390187 2.439866 3.136387 3.169298 18 H 3.392804 2.144630 2.653977 2.998826 2.940780 19 H 3.866955 3.382760 4.580631 5.175801 4.927445 20 H 3.391493 3.857854 5.290033 6.181373 6.082129 21 H 2.143013 3.382846 4.581956 5.636432 5.832109 22 H 1.082267 2.145383 2.657182 3.736312 4.283606 6 7 8 9 10 6 C 0.000000 7 C 1.531170 0.000000 8 C 2.429167 1.521120 0.000000 9 O 3.603599 2.443277 1.204110 0.000000 10 H 2.211102 1.090815 2.134369 2.761360 0.000000 11 H 2.203774 1.090947 2.133379 2.771918 1.754589 12 H 1.090902 2.210752 3.191004 4.318808 2.415323 13 H 1.090948 2.204334 3.192882 4.324406 2.974228 14 C 6.002845 5.844809 4.441145 4.313614 6.267078 15 C 6.493865 6.488019 5.109942 5.071954 7.087761 16 C 5.849265 5.996411 4.745298 4.910088 6.765300 17 C 4.490080 4.682892 3.545631 3.925640 5.513090 18 H 4.252626 4.611031 3.728721 4.275850 5.568635 19 H 6.567599 6.802395 5.625168 5.814102 7.644796 20 H 7.571144 7.564358 6.168757 6.057144 8.149673 21 H 6.810281 6.563076 5.163608 4.898704 6.846855 22 H 4.618124 4.252533 2.991532 2.918903 4.413982 11 12 13 14 15 11 H 0.000000 12 H 2.980281 0.000000 13 H 2.395379 1.754630 0.000000 14 C 6.537577 6.488198 6.765904 0.000000 15 C 7.069242 7.086709 7.087207 1.391135 0.000000 16 C 6.468462 6.550762 6.264815 2.408598 1.391041 17 C 5.149161 5.246509 4.883824 2.783578 2.410231 18 H 4.928567 5.093289 4.407282 3.865831 3.394787 19 H 7.183483 7.306343 6.844433 3.391662 2.150229 20 H 8.130388 8.149977 8.149977 2.148761 1.083304 21 H 7.293600 7.206945 7.647107 1.083198 2.150311 22 H 5.089780 4.949347 5.571123 2.152569 3.394634 16 17 18 19 20 16 C 0.000000 17 C 1.389665 0.000000 18 H 2.153047 1.082290 0.000000 19 H 1.083135 2.143156 2.476948 0.000000 20 H 2.148775 3.391502 4.290467 2.477997 0.000000 21 H 3.391668 3.866763 4.949005 4.288861 2.477888 22 H 3.866030 3.393004 4.280846 4.949151 4.290057 21 22 21 H 0.000000 22 H 2.476205 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188581 0.5970515 0.4883028 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5152535153 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.26D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005269 0.031485 -0.010213 Rot= 0.999980 -0.005578 -0.000116 -0.002854 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893387878 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381125 -0.000036532 -0.000323421 2 6 -0.000629990 -0.001261278 0.001649493 3 7 -0.000331258 0.000497899 -0.001095979 4 6 0.000041041 -0.000210487 0.000558860 5 8 0.000022284 0.000093017 0.000085387 6 6 -0.000081859 0.000101271 0.000122809 7 6 -0.000100424 0.000157818 0.000140483 8 6 0.000394564 -0.000218742 -0.000330116 9 8 0.000135199 0.000039965 0.000207510 10 1 0.000168917 0.000224635 -0.000154946 11 1 -0.000087110 -0.000304086 -0.000000310 12 1 -0.000005837 -0.000298740 0.000119465 13 1 0.000063136 0.000163073 -0.000233923 14 6 -0.000008239 0.000168772 -0.000001950 15 6 -0.000132668 -0.000137798 0.000026407 16 6 0.000181009 -0.000016817 -0.000030400 17 6 0.000160409 0.000882543 -0.000598734 18 1 -0.000077507 -0.000002337 -0.000207088 19 1 0.000010888 -0.000015017 0.000033504 20 1 0.000010706 0.000023950 -0.000021081 21 1 0.000020587 0.000019486 0.000064508 22 1 -0.000134973 0.000129407 -0.000010479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649493 RMS 0.000371358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722199 RMS 0.000168338 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00493 0.00849 0.01799 0.01964 Eigenvalues --- 0.02109 0.02187 0.02223 0.02277 0.02303 Eigenvalues --- 0.02535 0.02757 0.02788 0.03530 0.03796 Eigenvalues --- 0.04827 0.05179 0.05541 0.08376 0.08618 Eigenvalues --- 0.09041 0.10501 0.14646 0.15113 0.15543 Eigenvalues --- 0.15898 0.15988 0.18160 0.20139 0.21325 Eigenvalues --- 0.22205 0.23422 0.23673 0.24898 0.25414 Eigenvalues --- 0.26511 0.28705 0.28981 0.31093 0.34564 Eigenvalues --- 0.34674 0.34691 0.34716 0.35538 0.35593 Eigenvalues --- 0.35614 0.35689 0.35754 0.36382 0.39383 Eigenvalues --- 0.41035 0.43181 0.44498 0.46755 0.47188 Eigenvalues --- 0.48000 0.49089 0.95990 1.015771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36645440D-04 EMin= 6.37188872D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02676807 RMS(Int)= 0.00024203 Iteration 2 RMS(Cart)= 0.00041272 RMS(Int)= 0.00004099 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004099 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000255 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.00002 0.00000 0.00090 0.00091 2.62856 R2 2.62583 0.00001 0.00000 -0.00019 -0.00019 2.62565 R3 2.04519 -0.00018 0.00000 -0.00070 -0.00070 2.04449 R4 2.70656 -0.00010 0.00000 -0.00101 -0.00101 2.70555 R5 2.62707 0.00038 0.00000 0.00106 0.00108 2.62815 R6 2.65243 0.00006 0.00000 0.00099 0.00101 2.65344 R7 2.65160 0.00034 0.00000 0.00180 0.00182 2.65341 R8 2.27523 0.00002 0.00000 0.00002 0.00002 2.27525 R9 2.87456 -0.00008 0.00000 -0.00092 -0.00092 2.87364 R10 2.89349 -0.00024 0.00000 -0.00103 -0.00105 2.89244 R11 2.06151 -0.00006 0.00000 -0.00013 -0.00013 2.06138 R12 2.06159 -0.00003 0.00000 -0.00011 -0.00011 2.06148 R13 2.87450 -0.00006 0.00000 -0.00070 -0.00070 2.87380 R14 2.06134 -0.00003 0.00000 0.00003 0.00003 2.06137 R15 2.06159 -0.00001 0.00000 -0.00011 -0.00011 2.06148 R16 2.27544 -0.00006 0.00000 -0.00020 -0.00020 2.27524 R17 2.62886 -0.00006 0.00000 0.00005 0.00003 2.62890 R18 2.04695 -0.00006 0.00000 -0.00010 -0.00010 2.04685 R19 2.62869 -0.00000 0.00000 -0.00013 -0.00014 2.62854 R20 2.04715 0.00000 0.00000 -0.00003 -0.00003 2.04711 R21 2.62609 -0.00012 0.00000 -0.00027 -0.00027 2.62582 R22 2.04683 -0.00001 0.00000 0.00002 0.00002 2.04684 R23 2.04523 -0.00015 0.00000 -0.00071 -0.00071 2.04453 A1 2.08640 -0.00005 0.00000 -0.00017 -0.00014 2.08626 A2 2.09172 0.00006 0.00000 0.00096 0.00094 2.09266 A3 2.10503 -0.00001 0.00000 -0.00082 -0.00084 2.10419 A4 2.08988 -0.00012 0.00000 0.00040 0.00019 2.09007 A5 2.10508 -0.00006 0.00000 -0.00044 -0.00058 2.10449 A6 2.08800 0.00019 0.00000 0.00077 0.00055 2.08855 A7 2.15330 0.00024 0.00000 0.00094 0.00076 2.15405 A8 2.15484 0.00019 0.00000 0.00178 0.00160 2.15644 A9 1.97504 -0.00043 0.00000 -0.00285 -0.00295 1.97208 A10 2.18215 -0.00005 0.00000 0.00010 0.00009 2.18224 A11 1.88393 0.00027 0.00000 0.00159 0.00161 1.88555 A12 2.21710 -0.00022 0.00000 -0.00169 -0.00170 2.21539 A13 1.84080 -0.00002 0.00000 -0.00001 -0.00002 1.84077 A14 1.89112 0.00017 0.00000 0.00011 0.00011 1.89123 A15 1.89392 -0.00013 0.00000 -0.00019 -0.00019 1.89373 A16 1.98774 -0.00025 0.00000 -0.00459 -0.00459 1.98315 A17 1.97843 0.00024 0.00000 0.00482 0.00483 1.98325 A18 1.86864 -0.00000 0.00000 -0.00015 -0.00014 1.86849 A19 1.84081 0.00002 0.00000 -0.00013 -0.00015 1.84067 A20 1.98834 -0.00026 0.00000 -0.00474 -0.00474 1.98360 A21 1.97763 0.00025 0.00000 0.00528 0.00529 1.98291 A22 1.89332 0.00015 0.00000 0.00006 0.00005 1.89338 A23 1.89185 -0.00016 0.00000 -0.00034 -0.00034 1.89151 A24 1.86868 0.00000 0.00000 -0.00014 -0.00014 1.86855 A25 1.88414 0.00017 0.00000 0.00133 0.00135 1.88549 A26 2.18201 0.00016 0.00000 0.00025 0.00024 2.18225 A27 2.21703 -0.00032 0.00000 -0.00157 -0.00159 2.21544 A28 2.09759 0.00012 0.00000 0.00078 0.00077 2.09836 A29 2.08798 -0.00008 0.00000 -0.00060 -0.00059 2.08739 A30 2.09761 -0.00004 0.00000 -0.00018 -0.00018 2.09743 A31 2.09319 -0.00005 0.00000 -0.00067 -0.00069 2.09250 A32 2.09491 0.00004 0.00000 0.00030 0.00031 2.09522 A33 2.09507 0.00002 0.00000 0.00038 0.00039 2.09547 A34 2.09738 0.00008 0.00000 0.00069 0.00068 2.09806 A35 2.09770 -0.00002 0.00000 0.00001 0.00001 2.09771 A36 2.08810 -0.00006 0.00000 -0.00069 -0.00068 2.08742 A37 2.08664 -0.00004 0.00000 -0.00000 0.00002 2.08666 A38 2.09090 0.00013 0.00000 0.00078 0.00077 2.09167 A39 2.10559 -0.00009 0.00000 -0.00077 -0.00079 2.10481 D1 3.12685 0.00023 0.00000 0.01936 0.01935 -3.13699 D2 0.00854 -0.00027 0.00000 -0.01701 -0.01700 -0.00846 D3 -0.00570 0.00028 0.00000 0.02377 0.02376 0.01806 D4 -3.12401 -0.00022 0.00000 -0.01260 -0.01259 -3.13660 D5 0.00235 0.00009 0.00000 0.00714 0.00714 0.00949 D6 -3.14005 0.00009 0.00000 0.00494 0.00494 -3.13512 D7 3.13483 0.00005 0.00000 0.00271 0.00271 3.13754 D8 -0.00757 0.00004 0.00000 0.00051 0.00051 -0.00707 D9 2.09439 0.00016 0.00000 0.00000 -0.00000 2.09439 D10 -1.04231 0.00023 0.00000 0.03507 0.03510 -1.00721 D11 -1.07025 0.00066 0.00000 0.03599 0.03599 -1.03426 D12 2.07623 0.00072 0.00000 0.07106 0.07110 2.14732 D13 -0.01537 0.00027 0.00000 0.01684 0.01684 0.00146 D14 3.13727 0.00027 0.00000 0.01627 0.01626 -3.12965 D15 -3.13371 -0.00023 0.00000 -0.01948 -0.01947 3.13000 D16 0.01893 -0.00023 0.00000 -0.02005 -0.02004 -0.00111 D17 0.00242 -0.00003 0.00000 0.02041 0.02039 0.02281 D18 -3.13863 -0.00003 0.00000 0.01855 0.01852 -3.12011 D19 3.13958 -0.00008 0.00000 -0.01140 -0.01138 3.12820 D20 -0.00147 -0.00009 0.00000 -0.01327 -0.01325 -0.01471 D21 -3.13858 0.00003 0.00000 -0.01859 -0.01858 3.12603 D22 0.00549 0.00002 0.00000 -0.02132 -0.02131 -0.01581 D23 0.00745 0.00009 0.00000 0.01326 0.01323 0.02069 D24 -3.13166 0.00008 0.00000 0.01053 0.01051 -3.12115 D25 -0.00503 0.00005 0.00000 0.00760 0.00760 0.00257 D26 2.12970 -0.00017 0.00000 0.00222 0.00222 2.13193 D27 -2.13027 -0.00016 0.00000 0.00201 0.00201 -2.12825 D28 3.13712 0.00004 0.00000 0.00568 0.00568 -3.14038 D29 -1.01133 -0.00017 0.00000 0.00031 0.00031 -1.01102 D30 1.01189 -0.00016 0.00000 0.00009 0.00009 1.01199 D31 0.00904 0.00000 0.00000 -0.00002 -0.00002 0.00902 D32 2.08344 0.00005 0.00000 -0.00270 -0.00269 2.08074 D33 -2.05761 0.00005 0.00000 -0.00242 -0.00242 -2.06003 D34 -2.06229 -0.00005 0.00000 0.00240 0.00241 -2.05988 D35 0.01210 -0.00000 0.00000 -0.00027 -0.00027 0.01183 D36 2.15425 -0.00001 0.00000 0.00001 0.00000 2.15425 D37 2.07865 -0.00004 0.00000 0.00239 0.00240 2.08105 D38 -2.13014 0.00001 0.00000 -0.00028 -0.00028 -2.13042 D39 0.01200 0.00001 0.00000 -0.00001 -0.00001 0.01199 D40 -0.01013 -0.00005 0.00000 -0.00757 -0.00758 -0.01771 D41 3.12892 -0.00004 0.00000 -0.00477 -0.00478 3.12414 D42 -2.14678 0.00017 0.00000 -0.00191 -0.00191 -2.14869 D43 0.99227 0.00018 0.00000 0.00089 0.00089 0.99316 D44 2.11306 0.00017 0.00000 -0.00159 -0.00160 2.11146 D45 -1.03107 0.00018 0.00000 0.00120 0.00120 -1.02988 D46 -0.00630 0.00009 0.00000 0.00272 0.00272 -0.00358 D47 3.13894 -0.00002 0.00000 -0.00156 -0.00156 3.13737 D48 3.13611 0.00009 0.00000 0.00494 0.00494 3.14105 D49 -0.00184 -0.00002 0.00000 0.00065 0.00066 -0.00118 D50 -0.00059 -0.00009 0.00000 -0.00290 -0.00290 -0.00349 D51 -3.13909 -0.00010 0.00000 -0.00565 -0.00565 3.13845 D52 3.13736 0.00002 0.00000 0.00139 0.00139 3.13875 D53 -0.00114 0.00000 0.00000 -0.00136 -0.00136 -0.00250 D54 0.01134 -0.00008 0.00000 -0.00681 -0.00681 0.00453 D55 -3.14140 -0.00009 0.00000 -0.00622 -0.00622 3.13556 D56 -3.13333 -0.00007 0.00000 -0.00407 -0.00407 -3.13740 D57 -0.00289 -0.00008 0.00000 -0.00348 -0.00348 -0.00637 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.088886 0.001800 NO RMS Displacement 0.026780 0.001200 NO Predicted change in Energy=-6.927381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293180 -1.035288 0.525546 2 6 0 -0.008857 0.001034 1.408729 3 7 0 1.231383 0.004830 2.123985 4 6 0 2.182268 1.032505 2.017661 5 8 0 2.057972 2.022089 1.343188 6 6 0 3.369062 0.668478 2.895969 7 6 0 3.013499 -0.681448 3.523704 8 6 0 1.643893 -1.038928 2.967769 9 8 0 1.007389 -2.034859 3.197141 10 1 0 3.710247 -1.480541 3.266983 11 1 0 2.946117 -0.653004 4.612136 12 1 0 4.262569 0.638176 2.270953 13 1 0 3.516415 1.465177 3.626447 14 6 0 -1.495771 -1.031571 -0.170357 15 6 0 -2.404042 0.007216 0.006476 16 6 0 -2.109231 1.043573 0.886154 17 6 0 -0.912281 1.042416 1.591908 18 1 0 -0.674133 1.848144 2.273546 19 1 0 -2.811613 1.856274 1.025352 20 1 0 -3.339077 0.009185 -0.540527 21 1 0 -1.720882 -1.841145 -0.853816 22 1 0 0.415454 -1.842312 0.394970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390976 0.000000 3 N 2.441545 1.431713 0.000000 4 C 3.553874 2.497150 1.404138 0.000000 5 O 3.942589 2.891494 2.315648 1.204010 0.000000 6 C 4.683347 3.750694 2.367712 1.520665 2.441792 7 C 4.477530 3.751471 2.367726 2.428321 3.602331 8 C 3.117165 2.498742 1.404125 2.341664 3.490065 9 O 3.134970 2.894139 2.315635 3.490019 4.582542 10 H 4.872489 4.413605 3.107657 3.195454 4.324282 11 H 5.228709 4.406978 3.092564 3.186802 4.316357 12 H 5.157691 4.403914 3.100132 2.132441 2.763369 13 H 5.511889 4.414694 3.100222 2.134325 2.765949 14 C 1.389432 2.402228 3.711536 4.751400 4.923896 15 C 2.410806 2.775475 4.207156 5.111783 5.075045 16 C 2.783836 2.402403 3.710918 4.438174 4.304876 17 C 2.416044 1.390757 2.440284 3.123715 3.137519 18 H 3.393348 2.145300 2.655404 2.981572 2.891405 19 H 3.866968 3.382948 4.580465 5.157725 4.882764 20 H 3.391891 3.858760 5.290440 6.170637 6.060388 21 H 2.142517 3.382863 4.581571 5.633633 5.833622 22 H 1.081897 2.146083 2.658414 3.744239 4.304716 6 7 8 9 10 6 C 0.000000 7 C 1.530613 0.000000 8 C 2.428292 1.520749 0.000000 9 O 3.602254 2.441893 1.204004 0.000000 10 H 2.207338 1.090832 2.134097 2.759997 0.000000 11 H 2.206904 1.090887 2.132761 2.769549 1.754466 12 H 1.090833 2.207027 3.186801 4.312672 2.405431 13 H 1.090890 2.207142 3.195425 4.327790 2.973893 14 C 5.996593 5.839708 4.439074 4.314214 6.254558 15 C 6.489620 6.495760 5.123422 5.097869 7.087231 16 C 5.847371 6.014543 4.770311 4.952850 6.775383 17 C 4.491136 4.702690 3.571976 3.966299 5.526206 18 H 4.257517 4.643313 3.767012 4.331081 5.593733 19 H 6.565883 6.827425 5.657448 5.868762 7.661195 20 H 7.565931 7.572990 6.183581 6.086054 8.149195 21 H 6.801958 6.551484 5.154588 4.887867 6.827018 22 H 4.613335 4.229234 2.962057 2.870475 4.385772 11 12 13 14 15 11 H 0.000000 12 H 2.980156 0.000000 13 H 2.404894 1.754434 0.000000 14 C 6.538037 6.473526 6.765462 0.000000 15 C 7.090289 7.068923 7.090955 1.391152 0.000000 16 C 6.505218 6.533135 6.271749 2.408064 1.390965 17 C 5.184926 5.234843 4.891975 2.783426 2.410515 18 H 4.983067 5.082820 4.420146 3.865295 3.394290 19 H 7.232770 7.285557 6.852925 3.391284 2.150172 20 H 8.154269 8.129273 8.153610 2.148947 1.083286 21 H 7.284861 7.191169 7.644200 1.083144 2.150173 22 H 5.059960 4.946962 5.567574 2.151669 3.394295 16 17 18 19 20 16 C 0.000000 17 C 1.389525 0.000000 18 H 2.152137 1.081916 0.000000 19 H 1.083143 2.142619 2.475253 0.000000 20 H 2.148930 3.391782 4.289837 2.478292 0.000000 21 H 3.391151 3.866565 4.948427 4.288574 2.477988 22 H 3.865699 3.393700 4.282022 4.948827 4.289487 21 22 21 H 0.000000 22 H 2.474551 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6189400 0.5987986 0.4865433 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5676884830 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004197 0.012927 0.009944 Rot= 0.999994 -0.002904 0.000150 -0.001989 Ang= -0.40 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893454808 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291773 -0.000377586 0.000563205 2 6 0.000239922 0.000633758 -0.000519763 3 7 0.000463776 -0.000794959 -0.000563404 4 6 -0.000374929 0.000368324 0.000525582 5 8 0.000043759 0.000083934 -0.000006767 6 6 0.000015256 -0.000046209 0.000055486 7 6 0.000007175 -0.000001236 -0.000040377 8 6 -0.000067597 0.000261483 -0.000095321 9 8 -0.000052123 -0.000174907 0.000058949 10 1 0.000007337 0.000016230 -0.000000143 11 1 -0.000011597 0.000004276 0.000007628 12 1 -0.000003582 -0.000008870 -0.000008721 13 1 -0.000008820 -0.000000239 -0.000006296 14 6 -0.000060531 0.000095902 -0.000010250 15 6 -0.000002137 -0.000063514 0.000005677 16 6 0.000012615 -0.000007999 -0.000053623 17 6 0.000078613 -0.000018499 0.000081107 18 1 -0.000016686 0.000013611 -0.000025156 19 1 0.000007356 -0.000007539 0.000008975 20 1 -0.000008714 0.000003065 0.000007749 21 1 0.000021338 -0.000003392 0.000002888 22 1 0.000001342 0.000024365 0.000012575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794959 RMS 0.000218912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681473 RMS 0.000102917 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 21 out of 61 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= -6.69D-05 DEPred=-6.93D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.1548D+00 3.4294D-01 Trust test= 9.66D-01 RLast= 1.14D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00510 0.00859 0.01811 0.01959 Eigenvalues --- 0.02096 0.02186 0.02222 0.02277 0.02294 Eigenvalues --- 0.02535 0.02757 0.02778 0.03530 0.03798 Eigenvalues --- 0.04826 0.05179 0.05540 0.08375 0.08620 Eigenvalues --- 0.09035 0.10475 0.14628 0.15109 0.15547 Eigenvalues --- 0.15898 0.15988 0.18166 0.20154 0.21319 Eigenvalues --- 0.22197 0.23409 0.23658 0.24877 0.25419 Eigenvalues --- 0.26556 0.28678 0.28979 0.31112 0.34564 Eigenvalues --- 0.34675 0.34691 0.34716 0.35534 0.35593 Eigenvalues --- 0.35614 0.35685 0.35757 0.36382 0.39383 Eigenvalues --- 0.41104 0.43190 0.44500 0.46754 0.47201 Eigenvalues --- 0.48004 0.49154 0.96001 1.016051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.05849436D-07 EMin= 6.37616542D-04 Quartic linear search produced a step of -0.02401. Iteration 1 RMS(Cart)= 0.00136782 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62856 -0.00005 -0.00002 -0.00009 -0.00011 2.62845 R2 2.62565 0.00003 0.00000 0.00005 0.00005 2.62570 R3 2.04449 -0.00002 0.00002 -0.00004 -0.00003 2.04446 R4 2.70555 -0.00002 0.00002 -0.00003 -0.00001 2.70554 R5 2.62815 -0.00004 -0.00003 -0.00004 -0.00007 2.62808 R6 2.65344 0.00006 -0.00002 0.00007 0.00005 2.65348 R7 2.65341 -0.00011 -0.00004 -0.00027 -0.00031 2.65310 R8 2.27525 0.00007 -0.00000 0.00006 0.00006 2.27531 R9 2.87364 0.00002 0.00002 0.00015 0.00018 2.87382 R10 2.89244 -0.00005 0.00003 -0.00019 -0.00017 2.89227 R11 2.06138 0.00000 0.00000 0.00002 0.00002 2.06140 R12 2.06148 -0.00001 0.00000 -0.00004 -0.00004 2.06144 R13 2.87380 -0.00001 0.00002 -0.00006 -0.00004 2.87376 R14 2.06137 -0.00001 -0.00000 -0.00003 -0.00003 2.06134 R15 2.06148 0.00001 0.00000 0.00003 0.00003 2.06151 R16 2.27524 0.00018 0.00000 0.00021 0.00021 2.27545 R17 2.62890 -0.00006 -0.00000 -0.00013 -0.00013 2.62877 R18 2.04685 -0.00000 0.00000 -0.00001 -0.00001 2.04684 R19 2.62854 -0.00001 0.00000 -0.00002 -0.00002 2.62853 R20 2.04711 0.00000 0.00000 0.00001 0.00001 2.04713 R21 2.62582 0.00002 0.00001 0.00005 0.00005 2.62587 R22 2.04684 -0.00001 -0.00000 -0.00002 -0.00002 2.04682 R23 2.04453 -0.00001 0.00002 -0.00005 -0.00004 2.04449 A1 2.08626 -0.00000 0.00000 0.00001 0.00001 2.08627 A2 2.09266 -0.00002 -0.00002 -0.00010 -0.00013 2.09253 A3 2.10419 0.00002 0.00002 0.00010 0.00012 2.10431 A4 2.09007 0.00005 -0.00000 0.00006 0.00006 2.09012 A5 2.10449 0.00001 0.00001 0.00001 0.00003 2.10452 A6 2.08855 -0.00006 -0.00001 -0.00007 -0.00008 2.08847 A7 2.15405 0.00007 -0.00002 0.00024 0.00023 2.15428 A8 2.15644 -0.00011 -0.00004 -0.00026 -0.00030 2.15615 A9 1.97208 0.00005 0.00007 0.00007 0.00014 1.97222 A10 2.18224 0.00011 -0.00000 0.00029 0.00028 2.18253 A11 1.88555 -0.00006 -0.00004 -0.00012 -0.00016 1.88538 A12 2.21539 -0.00004 0.00004 -0.00016 -0.00012 2.21527 A13 1.84077 0.00001 0.00000 -0.00000 -0.00000 1.84077 A14 1.89123 -0.00001 -0.00000 -0.00016 -0.00016 1.89107 A15 1.89373 -0.00001 0.00000 -0.00002 -0.00002 1.89371 A16 1.98315 0.00003 0.00011 -0.00027 -0.00016 1.98299 A17 1.98325 -0.00003 -0.00012 0.00034 0.00022 1.98347 A18 1.86849 0.00001 0.00000 0.00010 0.00010 1.86859 A19 1.84067 0.00001 0.00000 0.00003 0.00004 1.84070 A20 1.98360 0.00002 0.00011 -0.00014 -0.00003 1.98358 A21 1.98291 -0.00004 -0.00013 0.00009 -0.00004 1.98287 A22 1.89338 0.00001 -0.00000 0.00019 0.00019 1.89357 A23 1.89151 -0.00001 0.00001 -0.00021 -0.00020 1.89131 A24 1.86855 0.00001 0.00000 0.00003 0.00004 1.86858 A25 1.88549 -0.00001 -0.00003 0.00003 -0.00000 1.88549 A26 2.18225 0.00007 -0.00001 0.00030 0.00029 2.18254 A27 2.21544 -0.00006 0.00004 -0.00033 -0.00029 2.21515 A28 2.09836 0.00002 -0.00002 0.00006 0.00004 2.09840 A29 2.08739 -0.00003 0.00001 -0.00021 -0.00020 2.08719 A30 2.09743 0.00001 0.00000 0.00015 0.00016 2.09759 A31 2.09250 -0.00003 0.00002 -0.00011 -0.00009 2.09240 A32 2.09522 0.00002 -0.00001 0.00014 0.00013 2.09535 A33 2.09547 0.00000 -0.00001 -0.00003 -0.00004 2.09543 A34 2.09806 0.00002 -0.00002 0.00012 0.00010 2.09816 A35 2.09771 -0.00000 -0.00000 0.00002 0.00002 2.09773 A36 2.08742 -0.00002 0.00002 -0.00014 -0.00012 2.08730 A37 2.08666 -0.00002 -0.00000 -0.00009 -0.00009 2.08658 A38 2.09167 0.00004 -0.00002 0.00026 0.00024 2.09191 A39 2.10481 -0.00002 0.00002 -0.00018 -0.00016 2.10465 D1 -3.13699 -0.00014 -0.00046 -0.00003 -0.00049 -3.13748 D2 -0.00846 0.00012 0.00041 -0.00033 0.00007 -0.00838 D3 0.01806 -0.00016 -0.00057 -0.00013 -0.00071 0.01735 D4 -3.13660 0.00010 0.00030 -0.00044 -0.00014 -3.13673 D5 0.00949 -0.00006 -0.00017 -0.00027 -0.00044 0.00905 D6 -3.13512 -0.00003 -0.00012 -0.00004 -0.00016 -3.13527 D7 3.13754 -0.00004 -0.00007 -0.00017 -0.00023 3.13731 D8 -0.00707 -0.00001 -0.00001 0.00007 0.00005 -0.00701 D9 2.09439 0.00068 0.00000 0.00000 0.00000 2.09439 D10 -1.00721 0.00038 -0.00084 -0.00164 -0.00248 -1.00970 D11 -1.03426 0.00043 -0.00086 0.00030 -0.00056 -1.03482 D12 2.14732 0.00013 -0.00171 -0.00134 -0.00305 2.14428 D13 0.00146 -0.00011 -0.00040 0.00048 0.00007 0.00154 D14 -3.12965 -0.00009 -0.00039 0.00080 0.00041 -3.12924 D15 3.13000 0.00014 0.00047 0.00018 0.00064 3.13065 D16 -0.00111 0.00016 0.00048 0.00050 0.00098 -0.00013 D17 0.02281 -0.00016 -0.00049 -0.00023 -0.00072 0.02209 D18 -3.12011 -0.00015 -0.00044 -0.00028 -0.00073 -3.12083 D19 3.12820 0.00010 0.00027 0.00125 0.00152 3.12973 D20 -0.01471 0.00012 0.00032 0.00120 0.00152 -0.01320 D21 3.12603 0.00015 0.00045 0.00076 0.00121 3.12723 D22 -0.01581 0.00018 0.00051 0.00080 0.00131 -0.01450 D23 0.02069 -0.00012 -0.00032 -0.00073 -0.00105 0.01964 D24 -3.12115 -0.00009 -0.00025 -0.00069 -0.00094 -3.12209 D25 0.00257 -0.00006 -0.00018 -0.00114 -0.00133 0.00124 D26 2.13193 -0.00003 -0.00005 -0.00155 -0.00160 2.13033 D27 -2.12825 -0.00003 -0.00005 -0.00153 -0.00158 -2.12983 D28 -3.14038 -0.00005 -0.00014 -0.00120 -0.00133 3.14147 D29 -1.01102 -0.00002 -0.00001 -0.00160 -0.00161 -1.01263 D30 1.01199 -0.00002 -0.00000 -0.00158 -0.00159 1.01040 D31 0.00902 -0.00001 0.00000 0.00070 0.00070 0.00973 D32 2.08074 0.00002 0.00006 0.00088 0.00095 2.08169 D33 -2.06003 0.00002 0.00006 0.00089 0.00095 -2.05908 D34 -2.05988 -0.00002 -0.00006 0.00105 0.00099 -2.05890 D35 0.01183 0.00001 0.00001 0.00123 0.00123 0.01307 D36 2.15425 0.00000 -0.00000 0.00123 0.00123 2.15548 D37 2.08105 -0.00003 -0.00006 0.00086 0.00080 2.08185 D38 -2.13042 0.00000 0.00001 0.00104 0.00105 -2.12938 D39 0.01199 -0.00000 0.00000 0.00104 0.00104 0.01304 D40 -0.01771 0.00007 0.00018 -0.00004 0.00014 -0.01757 D41 3.12414 0.00005 0.00011 -0.00008 0.00004 3.12417 D42 -2.14869 0.00004 0.00005 0.00000 0.00005 -2.14864 D43 0.99316 0.00001 -0.00002 -0.00004 -0.00006 0.99310 D44 2.11146 0.00003 0.00004 -0.00003 0.00001 2.11147 D45 -1.02988 0.00000 -0.00003 -0.00007 -0.00010 -1.02997 D46 -0.00358 -0.00001 -0.00007 0.00073 0.00067 -0.00291 D47 3.13737 0.00002 0.00004 0.00030 0.00034 3.13771 D48 3.14105 -0.00003 -0.00012 0.00050 0.00038 3.14143 D49 -0.00118 -0.00001 -0.00002 0.00007 0.00005 -0.00113 D50 -0.00349 0.00001 0.00007 -0.00059 -0.00052 -0.00400 D51 3.13845 0.00003 0.00014 -0.00026 -0.00013 3.13832 D52 3.13875 -0.00001 -0.00003 -0.00016 -0.00019 3.13856 D53 -0.00250 0.00001 0.00003 0.00017 0.00020 -0.00230 D54 0.00453 0.00005 0.00016 -0.00002 0.00015 0.00468 D55 3.13556 0.00003 0.00015 -0.00034 -0.00019 3.13538 D56 -3.13740 0.00003 0.00010 -0.00034 -0.00024 -3.13764 D57 -0.00637 0.00001 0.00008 -0.00066 -0.00057 -0.00695 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004813 0.001800 NO RMS Displacement 0.001368 0.001200 NO Predicted change in Energy=-2.963484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292622 -1.034791 0.524014 2 6 0 -0.008240 0.001029 1.407670 3 7 0 1.232144 0.004655 2.122672 4 6 0 2.183035 1.032416 2.016910 5 8 0 2.059280 2.022230 1.342620 6 6 0 3.369427 0.668095 2.895802 7 6 0 3.012634 -0.680938 3.524538 8 6 0 1.643307 -1.038261 2.967877 9 8 0 1.006285 -2.033824 3.197994 10 1 0 3.709292 -1.480579 3.269356 11 1 0 2.944153 -0.651290 4.612888 12 1 0 4.262895 0.636302 2.270788 13 1 0 3.517443 1.465388 3.625468 14 6 0 -1.495656 -1.031159 -0.171181 15 6 0 -2.404513 0.006755 0.007229 16 6 0 -2.109463 1.042765 0.887223 17 6 0 -0.912005 1.041834 1.592172 18 1 0 -0.673843 1.847497 2.273850 19 1 0 -2.812200 1.854931 1.027643 20 1 0 -3.340045 0.008585 -0.538940 21 1 0 -1.720560 -1.840398 -0.855098 22 1 0 0.416454 -1.841243 0.392423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390916 0.000000 3 N 2.441530 1.431709 0.000000 4 C 3.554007 2.497322 1.404163 0.000000 5 O 3.942961 2.892080 2.315869 1.204042 0.000000 6 C 4.683568 3.750753 2.367670 1.520758 2.441832 7 C 4.478066 3.751251 2.367575 2.428324 3.602329 8 C 3.117740 2.498394 1.403959 2.341655 3.490144 9 O 3.136144 2.893984 2.315756 3.490204 4.582880 10 H 4.873494 4.413737 3.107582 3.195813 4.324873 11 H 5.229023 4.406309 3.092315 3.186418 4.315711 12 H 5.157181 4.403537 3.099415 2.132411 2.763732 13 H 5.512396 4.415134 3.100763 2.134377 2.765449 14 C 1.389460 2.402206 3.711545 4.751722 4.924668 15 C 2.410802 2.775499 4.207181 5.112377 5.076500 16 C 2.783715 2.402336 3.710841 4.438675 4.306409 17 C 2.415982 1.390722 2.440194 3.124063 3.138788 18 H 3.393353 2.145400 2.655505 2.981967 2.892695 19 H 3.866835 3.382835 4.580320 5.158252 4.884519 20 H 3.391944 3.858792 5.290472 6.171305 6.061992 21 H 2.142418 3.382752 4.581462 5.633786 5.834128 22 H 1.081882 2.145940 2.658279 3.744020 4.304437 6 7 8 9 10 6 C 0.000000 7 C 1.530523 0.000000 8 C 2.428238 1.520726 0.000000 9 O 3.602239 2.441796 1.204116 0.000000 10 H 2.207227 1.090814 2.134204 2.759967 0.000000 11 H 2.206812 1.090905 2.132606 2.769234 1.754490 12 H 1.090843 2.206845 3.186274 4.312168 2.405161 13 H 1.090869 2.207200 3.195789 4.328178 2.973607 14 C 5.996907 5.840007 4.439237 4.314672 6.255458 15 C 6.489962 6.495372 5.122728 5.096909 7.087470 16 C 5.847478 6.013523 4.768969 4.951055 6.774933 17 C 4.491079 4.701572 3.570571 3.964615 5.525568 18 H 4.257446 4.641909 3.765429 4.329149 5.592763 19 H 6.565906 6.825966 5.655671 5.866317 7.660337 20 H 7.566334 7.572570 6.182835 6.084956 8.149470 21 H 6.802188 6.551998 5.155013 4.888830 6.828168 22 H 4.613430 4.230438 2.963598 2.873364 4.387437 11 12 13 14 15 11 H 0.000000 12 H 2.980337 0.000000 13 H 2.404991 1.754491 0.000000 14 C 6.537853 6.473373 6.765978 0.000000 15 C 7.088959 7.069254 7.091461 1.391084 0.000000 16 C 6.503032 6.533484 6.272054 2.407932 1.390957 17 C 5.182794 5.234938 4.892208 2.783408 2.410604 18 H 4.980455 5.083148 4.420380 3.865258 3.394278 19 H 7.229850 7.286113 6.853089 3.391163 2.150165 20 H 8.152785 8.129778 8.154122 2.148972 1.083293 21 H 7.285080 7.190754 7.644629 1.083139 2.150202 22 H 5.061381 4.945867 5.567990 2.151755 3.394307 16 17 18 19 20 16 C 0.000000 17 C 1.389553 0.000000 18 H 2.152053 1.081897 0.000000 19 H 1.083131 2.142560 2.475007 0.000000 20 H 2.148907 3.391845 4.289757 2.478264 0.000000 21 H 3.391099 3.866542 4.948384 4.288572 2.478189 22 H 3.865563 3.393572 4.281976 4.948678 4.289590 21 22 21 H 0.000000 22 H 2.474497 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188584 0.5987144 0.4866005 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5611334453 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000227 -0.000292 -0.000272 Rot= 1.000000 0.000080 0.000007 0.000049 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893455147 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291460 -0.000361897 0.000535676 2 6 0.000239896 0.000666055 -0.000480944 3 7 0.000383101 -0.000728028 -0.000591493 4 6 -0.000305472 0.000387644 0.000540020 5 8 0.000003158 -0.000005574 0.000013583 6 6 -0.000009078 -0.000008783 0.000003882 7 6 0.000005993 -0.000002715 0.000003580 8 6 -0.000023182 0.000049457 -0.000026184 9 8 -0.000015495 -0.000018126 -0.000003270 10 1 -0.000000003 0.000001247 0.000000728 11 1 0.000000469 0.000004225 0.000001392 12 1 0.000000678 0.000002066 -0.000002655 13 1 -0.000001054 0.000000135 0.000000481 14 6 -0.000017405 0.000014181 0.000004533 15 6 -0.000000199 -0.000010327 -0.000013869 16 6 0.000007408 -0.000000136 -0.000000424 17 6 0.000023455 0.000002475 0.000005576 18 1 -0.000003440 0.000005554 0.000001607 19 1 -0.000000768 0.000001282 -0.000000865 20 1 0.000000196 -0.000002905 0.000005693 21 1 0.000002626 -0.000001844 -0.000000534 22 1 0.000000578 0.000006017 0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728028 RMS 0.000206103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671557 RMS 0.000096650 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 21 out of 61 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= -3.39D-07 DEPred=-2.96D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.40D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00515 0.00853 0.01843 0.01957 Eigenvalues --- 0.02076 0.02187 0.02219 0.02274 0.02279 Eigenvalues --- 0.02535 0.02758 0.02775 0.03531 0.03792 Eigenvalues --- 0.04818 0.05181 0.05542 0.08374 0.08612 Eigenvalues --- 0.09022 0.10522 0.14703 0.15072 0.15471 Eigenvalues --- 0.15898 0.15978 0.17962 0.20127 0.21410 Eigenvalues --- 0.22066 0.22531 0.23502 0.25112 0.25458 Eigenvalues --- 0.26454 0.28966 0.29162 0.30985 0.34517 Eigenvalues --- 0.34644 0.34685 0.34712 0.35430 0.35592 Eigenvalues --- 0.35609 0.35619 0.35770 0.36377 0.37468 Eigenvalues --- 0.39509 0.43071 0.44527 0.46771 0.47041 Eigenvalues --- 0.47978 0.48692 0.95625 1.022451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.47636183D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21224 -0.21224 Iteration 1 RMS(Cart)= 0.00027905 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62845 -0.00002 -0.00002 -0.00004 -0.00006 2.62839 R2 2.62570 0.00001 0.00001 0.00002 0.00003 2.62573 R3 2.04446 -0.00000 -0.00001 -0.00000 -0.00001 2.04445 R4 2.70554 0.00000 -0.00000 0.00004 0.00004 2.70558 R5 2.62808 -0.00001 -0.00001 0.00000 -0.00001 2.62807 R6 2.65348 0.00002 0.00001 0.00003 0.00004 2.65352 R7 2.65310 -0.00005 -0.00007 -0.00007 -0.00014 2.65296 R8 2.27531 -0.00001 0.00001 -0.00003 -0.00001 2.27530 R9 2.87382 -0.00000 0.00004 -0.00002 0.00002 2.87383 R10 2.89227 0.00000 -0.00004 0.00002 -0.00001 2.89226 R11 2.06140 0.00000 0.00000 0.00001 0.00001 2.06141 R12 2.06144 -0.00000 -0.00001 0.00000 -0.00001 2.06144 R13 2.87376 0.00000 -0.00001 0.00002 0.00001 2.87377 R14 2.06134 -0.00000 -0.00001 -0.00000 -0.00001 2.06133 R15 2.06151 0.00000 0.00001 0.00000 0.00001 2.06152 R16 2.27545 0.00002 0.00004 -0.00000 0.00004 2.27549 R17 2.62877 -0.00001 -0.00003 -0.00001 -0.00004 2.62873 R18 2.04684 0.00000 -0.00000 0.00001 0.00000 2.04684 R19 2.62853 0.00001 -0.00000 0.00002 0.00002 2.62855 R20 2.04713 -0.00000 0.00000 -0.00001 -0.00001 2.04712 R21 2.62587 0.00000 0.00001 -0.00001 0.00000 2.62588 R22 2.04682 0.00000 -0.00001 0.00001 0.00000 2.04682 R23 2.04449 0.00000 -0.00001 0.00001 0.00000 2.04449 A1 2.08627 -0.00000 0.00000 -0.00002 -0.00002 2.08625 A2 2.09253 -0.00000 -0.00003 -0.00001 -0.00004 2.09249 A3 2.10431 0.00001 0.00003 0.00003 0.00006 2.10437 A4 2.09012 0.00002 0.00001 0.00004 0.00005 2.09017 A5 2.10452 0.00001 0.00001 0.00004 0.00005 2.10457 A6 2.08847 -0.00003 -0.00002 -0.00008 -0.00010 2.08838 A7 2.15428 0.00004 0.00005 0.00014 0.00018 2.15447 A8 2.15615 -0.00006 -0.00006 -0.00016 -0.00022 2.15592 A9 1.97222 0.00002 0.00003 0.00002 0.00005 1.97228 A10 2.18253 0.00002 0.00006 -0.00002 0.00004 2.18257 A11 1.88538 -0.00002 -0.00003 -0.00003 -0.00006 1.88532 A12 2.21527 0.00000 -0.00003 0.00005 0.00002 2.21529 A13 1.84077 0.00000 -0.00000 0.00002 0.00002 1.84079 A14 1.89107 -0.00000 -0.00003 -0.00001 -0.00005 1.89102 A15 1.89371 0.00000 -0.00000 0.00001 0.00001 1.89371 A16 1.98299 0.00003 -0.00003 0.00001 -0.00002 1.98297 A17 1.98347 -0.00003 0.00005 -0.00001 0.00003 1.98351 A18 1.86859 0.00000 0.00002 -0.00001 0.00001 1.86860 A19 1.84070 -0.00000 0.00001 -0.00003 -0.00002 1.84068 A20 1.98358 0.00003 -0.00001 0.00004 0.00003 1.98361 A21 1.98287 -0.00003 -0.00001 -0.00005 -0.00006 1.98282 A22 1.89357 0.00000 0.00004 0.00002 0.00006 1.89363 A23 1.89131 0.00000 -0.00004 0.00002 -0.00002 1.89129 A24 1.86858 0.00000 0.00001 0.00000 0.00001 1.86859 A25 1.88549 0.00000 -0.00000 0.00001 0.00001 1.88550 A26 2.18254 -0.00001 0.00006 -0.00007 -0.00001 2.18254 A27 2.21515 0.00001 -0.00006 0.00005 -0.00001 2.21515 A28 2.09840 0.00000 0.00001 -0.00000 0.00001 2.09841 A29 2.08719 -0.00000 -0.00004 0.00001 -0.00003 2.08716 A30 2.09759 0.00000 0.00003 -0.00001 0.00002 2.09761 A31 2.09240 -0.00000 -0.00002 0.00001 -0.00001 2.09239 A32 2.09535 0.00000 0.00003 -0.00001 0.00002 2.09537 A33 2.09543 0.00000 -0.00001 0.00000 -0.00000 2.09543 A34 2.09816 0.00000 0.00002 -0.00001 0.00001 2.09817 A35 2.09773 -0.00000 0.00000 -0.00001 -0.00001 2.09772 A36 2.08730 -0.00000 -0.00003 0.00002 -0.00000 2.08729 A37 2.08658 -0.00001 -0.00002 -0.00002 -0.00004 2.08654 A38 2.09191 0.00001 0.00005 0.00002 0.00007 2.09198 A39 2.10465 -0.00000 -0.00003 0.00000 -0.00003 2.10462 D1 -3.13748 -0.00013 -0.00010 0.00011 0.00000 -3.13748 D2 -0.00838 0.00011 0.00002 -0.00019 -0.00018 -0.00856 D3 0.01735 -0.00015 -0.00015 0.00017 0.00002 0.01738 D4 -3.13673 0.00010 -0.00003 -0.00013 -0.00016 -3.13689 D5 0.00905 -0.00004 -0.00009 0.00015 0.00006 0.00911 D6 -3.13527 -0.00003 -0.00003 0.00008 0.00005 -3.13523 D7 3.13731 -0.00003 -0.00005 0.00009 0.00004 3.13735 D8 -0.00701 -0.00002 0.00001 0.00001 0.00002 -0.00699 D9 2.09439 0.00067 0.00000 0.00000 0.00000 2.09439 D10 -1.00970 0.00039 -0.00053 0.00014 -0.00039 -1.01008 D11 -1.03482 0.00043 -0.00012 0.00030 0.00018 -1.03464 D12 2.14428 0.00015 -0.00065 0.00043 -0.00021 2.14406 D13 0.00154 -0.00012 0.00002 0.00015 0.00016 0.00170 D14 -3.12924 -0.00010 0.00009 0.00006 0.00015 -3.12909 D15 3.13065 0.00013 0.00014 -0.00015 -0.00001 3.13063 D16 -0.00013 0.00015 0.00021 -0.00024 -0.00003 -0.00016 D17 0.02209 -0.00016 -0.00015 0.00009 -0.00007 0.02202 D18 -3.12083 -0.00014 -0.00015 0.00004 -0.00012 -3.12095 D19 3.12973 0.00010 0.00032 -0.00004 0.00028 3.13000 D20 -0.01320 0.00011 0.00032 -0.00009 0.00023 -0.01297 D21 3.12723 0.00015 0.00026 0.00011 0.00036 3.12760 D22 -0.01450 0.00016 0.00028 0.00012 0.00040 -0.01410 D23 0.01964 -0.00011 -0.00022 0.00023 0.00001 0.01965 D24 -3.12209 -0.00009 -0.00020 0.00024 0.00004 -3.12205 D25 0.00124 -0.00006 -0.00028 -0.00008 -0.00036 0.00088 D26 2.13033 -0.00002 -0.00034 -0.00006 -0.00040 2.12992 D27 -2.12983 -0.00002 -0.00033 -0.00008 -0.00042 -2.13025 D28 3.14147 -0.00005 -0.00028 -0.00013 -0.00041 3.14106 D29 -1.01263 -0.00001 -0.00034 -0.00011 -0.00045 -1.01308 D30 1.01040 -0.00001 -0.00034 -0.00013 -0.00047 1.00993 D31 0.00973 -0.00000 0.00015 0.00021 0.00036 0.01008 D32 2.08169 0.00002 0.00020 0.00023 0.00043 2.08212 D33 -2.05908 0.00002 0.00020 0.00023 0.00043 -2.05865 D34 -2.05890 -0.00002 0.00021 0.00020 0.00041 -2.05848 D35 0.01307 0.00000 0.00026 0.00023 0.00049 0.01356 D36 2.15548 0.00000 0.00026 0.00022 0.00049 2.15597 D37 2.08185 -0.00002 0.00017 0.00022 0.00039 2.08224 D38 -2.12938 -0.00000 0.00022 0.00025 0.00047 -2.12890 D39 0.01304 -0.00000 0.00022 0.00024 0.00047 0.01351 D40 -0.01757 0.00006 0.00003 -0.00027 -0.00023 -0.01780 D41 3.12417 0.00005 0.00001 -0.00028 -0.00027 3.12390 D42 -2.14864 0.00003 0.00001 -0.00031 -0.00029 -2.14894 D43 0.99310 0.00001 -0.00001 -0.00032 -0.00033 0.99277 D44 2.11147 0.00002 0.00000 -0.00033 -0.00033 2.11115 D45 -1.02997 0.00001 -0.00002 -0.00034 -0.00036 -1.03033 D46 -0.00291 -0.00002 0.00014 -0.00007 0.00007 -0.00284 D47 3.13771 0.00001 0.00007 0.00004 0.00012 3.13783 D48 3.14143 -0.00004 0.00008 0.00000 0.00008 3.14151 D49 -0.00113 -0.00001 0.00001 0.00012 0.00013 -0.00101 D50 -0.00400 0.00002 -0.00011 0.00003 -0.00008 -0.00409 D51 3.13832 0.00004 -0.00003 -0.00002 -0.00005 3.13828 D52 3.13856 -0.00001 -0.00004 -0.00009 -0.00013 3.13843 D53 -0.00230 0.00001 0.00004 -0.00014 -0.00009 -0.00240 D54 0.00468 0.00005 0.00003 -0.00006 -0.00003 0.00465 D55 3.13538 0.00003 -0.00004 0.00003 -0.00001 3.13536 D56 -3.13764 0.00003 -0.00005 -0.00002 -0.00007 -3.13771 D57 -0.00695 0.00001 -0.00012 0.00007 -0.00005 -0.00700 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-2.871534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3909 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0819 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4317 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3907 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4042 -DE/DX = 0.0 ! ! R7 R(3,8) 1.404 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.204 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5208 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5305 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5207 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2041 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5342 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.8931 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.5683 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7552 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.5804 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6606 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.4313 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5381 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 113.0001 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.0497 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.0246 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.9257 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4684 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3503 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.5015 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.617 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6447 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0624 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4646 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6505 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6104 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4934 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.364 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0619 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.0307 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.0503 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.9189 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.2295 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.5873 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.183 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.8859 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0547 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0593 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2156 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1909 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.5934 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.552 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.8575 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.5875 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.7644 -DE/DX = -0.0001 ! ! D2 D(14,1,2,17) -0.4803 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.9943 -DE/DX = -0.0001 ! ! D4 D(22,1,2,17) -179.7216 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.5185 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.6379 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.7546 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.4018 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 119.9999 -DE/DX = 0.0007 ! ! D10 D(1,2,3,8) -57.8513 -DE/DX = 0.0004 ! ! D11 D(17,2,3,4) -59.2908 -DE/DX = 0.0004 ! ! D12 D(17,2,3,8) 122.858 -DE/DX = 0.0001 ! ! D13 D(1,2,17,16) 0.0881 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.2922 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.3729 -DE/DX = 0.0001 ! ! D16 D(3,2,17,18) -0.0074 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) 1.2657 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.8104 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) 179.32 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -0.7561 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.1773 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) -0.8308 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.1253 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.8828 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.071 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.0587 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.0304 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.993 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.0192 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.8917 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.5574 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.272 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -117.9767 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -117.966 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.7486 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.4999 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.2811 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.0043 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.7471 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -1.0064 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 179.0019 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -123.1081 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 56.9002 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 120.9786 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -59.0131 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1668 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.7777 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9905 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.065 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.2294 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.8127 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8261 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1318 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.2682 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.6438 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.7737 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.3981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01721814 RMS(Int)= 0.00737325 Iteration 2 RMS(Cart)= 0.00015498 RMS(Int)= 0.00737256 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00737256 Iteration 1 RMS(Cart)= 0.01016211 RMS(Int)= 0.00434845 Iteration 2 RMS(Cart)= 0.00599653 RMS(Int)= 0.00484596 Iteration 3 RMS(Cart)= 0.00353765 RMS(Int)= 0.00552006 Iteration 4 RMS(Cart)= 0.00208679 RMS(Int)= 0.00600706 Iteration 5 RMS(Cart)= 0.00123088 RMS(Int)= 0.00631783 Iteration 6 RMS(Cart)= 0.00072600 RMS(Int)= 0.00650804 Iteration 7 RMS(Cart)= 0.00042821 RMS(Int)= 0.00662241 Iteration 8 RMS(Cart)= 0.00025256 RMS(Int)= 0.00669058 Iteration 9 RMS(Cart)= 0.00014896 RMS(Int)= 0.00673103 Iteration 10 RMS(Cart)= 0.00008786 RMS(Int)= 0.00675497 Iteration 11 RMS(Cart)= 0.00005182 RMS(Int)= 0.00676911 Iteration 12 RMS(Cart)= 0.00003056 RMS(Int)= 0.00677747 Iteration 13 RMS(Cart)= 0.00001803 RMS(Int)= 0.00678240 Iteration 14 RMS(Cart)= 0.00001063 RMS(Int)= 0.00678531 Iteration 15 RMS(Cart)= 0.00000627 RMS(Int)= 0.00678702 Iteration 16 RMS(Cart)= 0.00000370 RMS(Int)= 0.00678804 Iteration 17 RMS(Cart)= 0.00000218 RMS(Int)= 0.00678863 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00678898 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00678919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307502 -1.054653 0.535477 2 6 0 0.009451 0.006708 1.376899 3 7 0 1.249667 0.000568 2.092222 4 6 0 2.178836 1.052138 2.039246 5 8 0 2.045170 2.061526 1.396517 6 6 0 3.358356 0.682478 2.925208 7 6 0 3.014791 -0.689299 3.510946 8 6 0 1.659885 -1.053274 2.924022 9 8 0 1.033171 -2.062281 3.122016 10 1 0 3.726849 -1.473120 3.249200 11 1 0 2.928518 -0.685274 4.598472 12 1 0 4.261854 0.688290 2.313842 13 1 0 3.479297 1.458356 3.682539 14 6 0 -1.521088 -1.053693 -0.141179 15 6 0 -2.411988 0.002411 0.020053 16 6 0 -2.090138 1.057397 0.867599 17 6 0 -0.881932 1.059458 1.554012 18 1 0 -0.624959 1.877590 2.213722 19 1 0 -2.781248 1.881023 0.998802 20 1 0 -3.356357 0.001411 -0.510712 21 1 0 -1.769215 -1.880500 -0.795529 22 1 0 0.385782 -1.877258 0.420544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391020 0.000000 3 N 2.441663 1.431733 0.000000 4 C 3.589117 2.497570 1.404265 0.000000 5 O 3.998378 2.892544 2.316112 1.204089 0.000000 6 C 4.708179 3.750878 2.367580 1.520804 2.441951 7 C 4.474877 3.751087 2.367352 2.428440 3.602500 8 C 3.094472 2.498216 1.403835 2.341985 3.490514 9 O 3.082677 2.893813 2.315749 3.490637 4.583369 10 H 4.880101 4.417516 3.105928 3.199572 4.330612 11 H 5.207321 4.402082 3.093576 3.182807 4.310189 12 H 5.203791 4.407419 3.097636 2.132312 2.764227 13 H 5.528025 4.411699 3.102500 2.134625 2.765218 14 C 1.389481 2.402408 3.711689 4.783118 4.978684 15 C 2.410791 2.775684 4.207328 5.123937 5.099105 16 C 2.783676 2.402417 3.710914 4.426841 4.288217 17 C 2.415957 1.390761 2.440212 3.099001 3.097882 18 H 3.393425 2.145448 2.655597 2.927982 2.798436 19 H 3.866819 3.382901 4.580388 5.135368 4.846139 20 H 3.391946 3.858985 5.290626 6.184227 6.087536 21 H 2.142477 3.382995 4.581612 5.676568 5.907129 22 H 1.081911 2.146059 2.658389 3.796919 4.384074 6 7 8 9 10 6 C 0.000000 7 C 1.530652 0.000000 8 C 2.428505 1.520766 0.000000 9 O 3.602627 2.441960 1.204188 0.000000 10 H 2.210737 1.090831 2.134093 2.760288 0.000000 11 H 2.203479 1.090950 2.132753 2.769190 1.754585 12 H 1.090922 2.210424 3.189922 4.317775 2.415123 13 H 1.090947 2.204003 3.192787 4.323495 2.973654 14 C 6.018804 5.834810 4.417471 4.264965 6.261903 15 C 6.496098 6.489586 5.111522 5.074864 7.091538 16 C 5.836129 6.008205 4.769327 4.956797 6.775904 17 C 4.472398 4.698105 3.577904 3.983906 5.525258 18 H 4.219159 4.638910 3.783517 4.370009 5.589070 19 H 6.545402 6.819934 5.660409 5.882812 7.659628 20 H 7.573425 7.565867 6.170287 6.059991 8.153710 21 H 6.834086 6.546098 5.126216 4.820121 6.836118 22 H 4.654222 4.227708 2.927403 2.784114 4.396288 11 12 13 14 15 11 H 0.000000 12 H 2.980604 0.000000 13 H 2.395295 1.754631 0.000000 14 C 6.511453 6.519513 6.777541 0.000000 15 C 7.067945 7.090280 7.088076 1.391063 0.000000 16 C 6.491781 6.525003 6.253260 2.407935 1.391013 17 C 5.179996 5.212835 4.869299 2.783451 2.410695 18 H 4.988237 5.030447 4.379280 3.865363 3.394401 19 H 7.221145 7.263417 6.824626 3.391183 2.150230 20 H 8.128650 8.153959 8.150596 2.148956 1.083302 21 H 7.252070 7.255388 7.664720 1.083213 2.150275 22 H 5.034026 5.019018 5.597925 2.151731 3.394270 16 17 18 19 20 16 C 0.000000 17 C 1.389578 0.000000 18 H 2.152095 1.081940 0.000000 19 H 1.083147 2.142575 2.475000 0.000000 20 H 2.148990 3.391950 4.289887 2.478372 0.000000 21 H 3.391198 3.866648 4.948551 4.288693 2.478251 22 H 3.865519 3.393545 4.282052 4.948650 4.289550 21 22 21 H 0.000000 22 H 2.474441 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6186310 0.6027072 0.4839388 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8387083105 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.38D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005145 0.031374 -0.010469 Rot= 0.999980 -0.005571 -0.000166 -0.002868 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893530139 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492896 -0.000048085 -0.000554427 2 6 -0.000729399 -0.001356259 0.001845413 3 7 -0.000396766 0.000669953 -0.000915383 4 6 0.000154464 -0.000362465 0.000395540 5 8 0.000082820 0.000116760 0.000076308 6 6 -0.000098049 0.000099813 0.000120011 7 6 -0.000108924 0.000144813 0.000150708 8 6 0.000411931 -0.000179217 -0.000320891 9 8 0.000168880 0.000002894 0.000271540 10 1 0.000159196 0.000231955 -0.000144136 11 1 -0.000078449 -0.000304102 -0.000012719 12 1 -0.000000079 -0.000304120 0.000103839 13 1 0.000057878 0.000175721 -0.000228020 14 6 0.000002621 0.000205550 -0.000012898 15 6 -0.000166499 -0.000132849 0.000017888 16 6 0.000192204 -0.000057884 -0.000019842 17 6 0.000081925 0.000937136 -0.000571150 18 1 -0.000096361 -0.000042503 -0.000251108 19 1 0.000010403 -0.000011892 0.000038702 20 1 0.000010039 0.000022807 -0.000025269 21 1 0.000027043 0.000022041 0.000063231 22 1 -0.000177773 0.000169932 -0.000027340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845413 RMS 0.000398485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608490 RMS 0.000176507 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00517 0.00854 0.01846 0.01957 Eigenvalues --- 0.02076 0.02187 0.02219 0.02274 0.02279 Eigenvalues --- 0.02536 0.02758 0.02775 0.03531 0.03792 Eigenvalues --- 0.04818 0.05180 0.05541 0.08376 0.08611 Eigenvalues --- 0.09025 0.10522 0.14704 0.15073 0.15471 Eigenvalues --- 0.15898 0.15978 0.17945 0.20122 0.21409 Eigenvalues --- 0.22069 0.22517 0.23502 0.25111 0.25453 Eigenvalues --- 0.26452 0.28967 0.29159 0.30984 0.34517 Eigenvalues --- 0.34644 0.34685 0.34712 0.35429 0.35591 Eigenvalues --- 0.35609 0.35619 0.35769 0.36375 0.37463 Eigenvalues --- 0.39510 0.43069 0.44526 0.46766 0.47040 Eigenvalues --- 0.47976 0.48690 0.95626 1.022441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15897392D-04 EMin= 6.29900078D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02227668 RMS(Int)= 0.00017131 Iteration 2 RMS(Cart)= 0.00029180 RMS(Int)= 0.00002922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002922 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000234 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62865 0.00011 0.00000 0.00105 0.00106 2.62971 R2 2.62574 0.00002 0.00000 -0.00018 -0.00018 2.62556 R3 2.04451 -0.00024 0.00000 -0.00085 -0.00085 2.04366 R4 2.70558 0.00005 0.00000 -0.00081 -0.00081 2.70477 R5 2.62816 0.00048 0.00000 0.00117 0.00118 2.62934 R6 2.65368 0.00013 0.00000 0.00102 0.00103 2.65471 R7 2.65286 0.00044 0.00000 0.00179 0.00180 2.65467 R8 2.27540 0.00005 0.00000 0.00021 0.00021 2.27561 R9 2.87390 -0.00011 0.00000 -0.00070 -0.00071 2.87320 R10 2.89251 -0.00027 0.00000 -0.00137 -0.00139 2.89113 R11 2.06154 -0.00006 0.00000 -0.00015 -0.00015 2.06140 R12 2.06159 -0.00003 0.00000 -0.00016 -0.00016 2.06143 R13 2.87383 -0.00007 0.00000 -0.00086 -0.00086 2.87297 R14 2.06137 -0.00003 0.00000 0.00001 0.00001 2.06138 R15 2.06160 -0.00001 0.00000 -0.00010 -0.00010 2.06150 R16 2.27559 -0.00005 0.00000 0.00008 0.00008 2.27567 R17 2.62873 -0.00007 0.00000 -0.00011 -0.00012 2.62861 R18 2.04698 -0.00006 0.00000 -0.00014 -0.00014 2.04684 R19 2.62863 -0.00001 0.00000 -0.00025 -0.00027 2.62837 R20 2.04715 0.00000 0.00000 0.00002 0.00002 2.04717 R21 2.62592 -0.00012 0.00000 -0.00016 -0.00016 2.62576 R22 2.04685 -0.00001 0.00000 -0.00004 -0.00004 2.04682 R23 2.04457 -0.00021 0.00000 -0.00090 -0.00090 2.04367 A1 2.08640 -0.00004 0.00000 -0.00008 -0.00005 2.08634 A2 2.09253 0.00007 0.00000 0.00093 0.00092 2.09345 A3 2.10420 -0.00004 0.00000 -0.00088 -0.00090 2.10330 A4 2.09015 -0.00010 0.00000 0.00027 0.00010 2.09025 A5 2.10431 -0.00012 0.00000 -0.00067 -0.00079 2.10352 A6 2.08842 0.00023 0.00000 0.00115 0.00098 2.08940 A7 2.15449 0.00025 0.00000 0.00081 0.00072 2.15520 A8 2.15601 0.00025 0.00000 0.00214 0.00204 2.15805 A9 1.97267 -0.00050 0.00000 -0.00284 -0.00289 1.96978 A10 2.18271 0.00001 0.00000 0.00071 0.00071 2.18342 A11 1.88514 0.00029 0.00000 0.00153 0.00154 1.88669 A12 2.21533 -0.00030 0.00000 -0.00224 -0.00225 2.21308 A13 1.84075 -0.00000 0.00000 -0.00004 -0.00005 1.84069 A14 1.89080 0.00016 0.00000 -0.00007 -0.00007 1.89073 A15 1.89391 -0.00014 0.00000 -0.00034 -0.00034 1.89357 A16 1.98791 -0.00027 0.00000 -0.00480 -0.00479 1.98312 A17 1.97862 0.00025 0.00000 0.00515 0.00516 1.98377 A18 1.86861 -0.00000 0.00000 0.00006 0.00006 1.86867 A19 1.84085 0.00003 0.00000 0.00004 0.00003 1.84088 A20 1.98847 -0.00027 0.00000 -0.00492 -0.00492 1.98355 A21 1.97786 0.00026 0.00000 0.00547 0.00547 1.98333 A22 1.89335 0.00014 0.00000 0.00019 0.00019 1.89354 A23 1.89142 -0.00016 0.00000 -0.00071 -0.00072 1.89070 A24 1.86865 0.00000 0.00000 -0.00010 -0.00009 1.86856 A25 1.88531 0.00018 0.00000 0.00132 0.00134 1.88664 A26 2.18261 0.00023 0.00000 0.00110 0.00109 2.18370 A27 2.21526 -0.00042 0.00000 -0.00242 -0.00243 2.21284 A28 2.09839 0.00015 0.00000 0.00093 0.00092 2.09931 A29 2.08716 -0.00010 0.00000 -0.00102 -0.00102 2.08614 A30 2.09764 -0.00005 0.00000 0.00009 0.00009 2.09773 A31 2.09237 -0.00007 0.00000 -0.00088 -0.00090 2.09146 A32 2.09534 0.00004 0.00000 0.00054 0.00055 2.09589 A33 2.09547 0.00003 0.00000 0.00036 0.00036 2.09583 A34 2.09819 0.00011 0.00000 0.00092 0.00091 2.09910 A35 2.09773 -0.00003 0.00000 0.00011 0.00011 2.09784 A36 2.08727 -0.00008 0.00000 -0.00102 -0.00102 2.08624 A37 2.08661 -0.00003 0.00000 -0.00003 -0.00001 2.08660 A38 2.09187 0.00014 0.00000 0.00107 0.00106 2.09293 A39 2.10462 -0.00011 0.00000 -0.00104 -0.00105 2.10357 D1 3.12492 0.00028 0.00000 0.01752 0.01750 -3.14076 D2 0.00986 -0.00030 0.00000 -0.01512 -0.01511 -0.00525 D3 -0.00587 0.00032 0.00000 0.02084 0.02082 0.01495 D4 -3.12093 -0.00026 0.00000 -0.01180 -0.01179 -3.13272 D5 0.00181 0.00009 0.00000 0.00525 0.00525 0.00706 D6 -3.14013 0.00009 0.00000 0.00396 0.00396 -3.13617 D7 3.13253 0.00005 0.00000 0.00192 0.00192 3.13445 D8 -0.00941 0.00005 0.00000 0.00063 0.00063 -0.00878 D9 2.19911 -0.00010 0.00000 0.00000 -0.00000 2.19911 D10 -0.94831 0.00004 0.00000 0.02566 0.02568 -0.92262 D11 -0.96877 0.00047 0.00000 0.03232 0.03232 -0.93645 D12 2.16699 0.00061 0.00000 0.05798 0.05801 2.22500 D13 -0.01672 0.00031 0.00000 0.01574 0.01573 -0.00099 D14 3.13814 0.00031 0.00000 0.01595 0.01595 -3.12910 D15 -3.13180 -0.00027 0.00000 -0.01686 -0.01685 3.13453 D16 0.02306 -0.00027 0.00000 -0.01664 -0.01664 0.00642 D17 -0.00253 0.00000 0.00000 0.01559 0.01557 0.01304 D18 3.14009 0.00001 0.00000 0.01428 0.01425 -3.12885 D19 -3.13884 -0.00012 0.00000 -0.00767 -0.00765 3.13669 D20 0.00377 -0.00012 0.00000 -0.00898 -0.00897 -0.00519 D21 -3.13340 -0.00000 0.00000 -0.01452 -0.01451 3.13527 D22 0.01048 -0.00003 0.00000 -0.01736 -0.01735 -0.00688 D23 0.00291 0.00012 0.00000 0.00876 0.00875 0.01166 D24 -3.13640 0.00010 0.00000 0.00592 0.00590 -3.13049 D25 -0.00871 0.00006 0.00000 0.00535 0.00535 -0.00335 D26 2.12604 -0.00017 0.00000 -0.00038 -0.00038 2.12566 D27 -2.13413 -0.00015 0.00000 -0.00053 -0.00053 -2.13466 D28 3.13393 0.00007 0.00000 0.00401 0.00401 3.13794 D29 -1.01451 -0.00016 0.00000 -0.00172 -0.00172 -1.01623 D30 1.00851 -0.00015 0.00000 -0.00187 -0.00187 1.00664 D31 0.01008 0.00001 0.00000 -0.00033 -0.00033 0.00975 D32 2.08460 0.00005 0.00000 -0.00283 -0.00283 2.08178 D33 -2.05619 0.00004 0.00000 -0.00249 -0.00249 -2.05868 D34 -2.06092 -0.00004 0.00000 0.00245 0.00245 -2.05848 D35 0.01359 -0.00000 0.00000 -0.00005 -0.00005 0.01355 D36 2.15598 -0.00001 0.00000 0.00030 0.00029 2.15628 D37 2.07975 -0.00003 0.00000 0.00206 0.00206 2.08182 D38 -2.12891 0.00001 0.00000 -0.00044 -0.00043 -2.12934 D39 0.01348 0.00001 0.00000 -0.00009 -0.00009 0.01339 D40 -0.00821 -0.00008 0.00000 -0.00480 -0.00481 -0.01302 D41 3.13104 -0.00005 0.00000 -0.00189 -0.00189 3.12914 D42 -2.14504 0.00015 0.00000 0.00090 0.00090 -2.14415 D43 0.99421 0.00018 0.00000 0.00381 0.00381 0.99802 D44 2.11505 0.00016 0.00000 0.00129 0.00129 2.11634 D45 -1.02889 0.00018 0.00000 0.00421 0.00420 -1.02469 D46 -0.00650 0.00010 0.00000 0.00386 0.00386 -0.00264 D47 3.13904 -0.00002 0.00000 -0.00111 -0.00111 3.13793 D48 3.13544 0.00011 0.00000 0.00516 0.00516 3.14060 D49 -0.00221 -0.00001 0.00000 0.00019 0.00019 -0.00202 D50 -0.00042 -0.00009 0.00000 -0.00324 -0.00324 -0.00367 D51 -3.13884 -0.00012 0.00000 -0.00548 -0.00548 3.13886 D52 3.13722 0.00003 0.00000 0.00172 0.00173 3.13895 D53 -0.00119 0.00000 0.00000 -0.00051 -0.00051 -0.00170 D54 0.01194 -0.00011 0.00000 -0.00648 -0.00648 0.00546 D55 3.14017 -0.00011 0.00000 -0.00668 -0.00668 3.13349 D56 -3.13281 -0.00009 0.00000 -0.00426 -0.00426 -3.13706 D57 -0.00458 -0.00008 0.00000 -0.00445 -0.00446 -0.00904 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.074002 0.001800 NO RMS Displacement 0.022276 0.001200 NO Predicted change in Energy=-5.850873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317724 -1.063048 0.559721 2 6 0 -0.004450 0.000586 1.400581 3 7 0 1.236515 0.000852 2.113769 4 6 0 2.161381 1.056868 2.059522 5 8 0 2.016419 2.072579 1.429115 6 6 0 3.353517 0.685704 2.927137 7 6 0 3.027750 -0.695534 3.498722 8 6 0 1.669434 -1.062726 2.922977 9 8 0 1.055991 -2.080973 3.115423 10 1 0 3.744316 -1.467092 3.213846 11 1 0 2.954989 -0.712457 4.587061 12 1 0 4.249027 0.701002 2.304427 13 1 0 3.480168 1.456055 3.689039 14 6 0 -1.523182 -1.058050 -0.131108 15 6 0 -2.407765 0.006202 0.009465 16 6 0 -2.084978 1.068101 0.847739 17 6 0 -0.884953 1.067771 1.548188 18 1 0 -0.626426 1.894784 2.195318 19 1 0 -2.768261 1.901029 0.959642 20 1 0 -3.345291 0.008432 -0.533314 21 1 0 -1.769078 -1.888440 -0.781633 22 1 0 0.369802 -1.891644 0.458281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391583 0.000000 3 N 2.441845 1.431304 0.000000 4 C 3.590182 2.498151 1.404810 0.000000 5 O 4.004526 2.894457 2.317123 1.204200 0.000000 6 C 4.705402 3.751760 2.369027 1.520430 2.440353 7 C 4.468221 3.752468 2.368876 2.427510 3.601182 8 C 3.087681 2.500042 1.404789 2.340992 3.490295 9 O 3.074879 2.897949 2.317303 3.490395 4.584545 10 H 4.869066 4.415344 3.107104 3.195077 4.324369 11 H 5.201254 4.406855 3.095018 3.185715 4.313927 12 H 5.197219 4.404496 3.098675 2.131873 2.762595 13 H 5.528336 4.415654 3.103719 2.133981 2.762231 14 C 1.389388 2.402775 3.711694 4.779932 4.976336 15 C 2.411296 2.776897 4.208194 5.117004 5.085148 16 C 2.783511 2.402877 3.711357 4.415893 4.262445 17 C 2.416445 1.391387 2.441071 3.088970 3.072748 18 H 3.394001 2.146263 2.657852 2.914174 2.757409 19 H 3.866629 3.383011 4.580493 5.120910 4.810717 20 H 3.392485 3.860211 5.291508 6.176201 6.071225 21 H 2.141712 3.382956 4.581088 5.674109 5.908221 22 H 1.081459 2.146748 2.659581 3.803610 4.401015 6 7 8 9 10 6 C 0.000000 7 C 1.529919 0.000000 8 C 2.427584 1.520308 0.000000 9 O 3.601191 2.440122 1.204232 0.000000 10 H 2.206685 1.090836 2.133835 2.759281 0.000000 11 H 2.206588 1.090900 2.131787 2.764914 1.754489 12 H 1.090843 2.206393 3.185536 4.311911 2.404663 13 H 1.090860 2.206861 3.195288 4.326226 2.973276 14 C 6.014627 5.832501 4.418173 4.270652 6.253205 15 C 6.493605 6.497090 5.123935 5.099106 7.091315 16 C 5.835011 6.023131 4.789848 4.992469 6.782797 17 C 4.473489 4.714136 3.599161 4.017223 5.534445 18 H 4.223432 4.664934 3.814095 4.414042 5.607405 19 H 6.544022 6.839796 5.686094 5.926942 7.670680 20 H 7.570169 7.574202 6.183914 6.086886 8.153583 21 H 6.828043 6.538657 5.121455 4.817171 6.821943 22 H 4.651939 4.211847 2.907039 2.750837 4.377297 11 12 13 14 15 11 H 0.000000 12 H 2.980406 0.000000 13 H 2.405141 1.754538 0.000000 14 C 6.514183 6.507265 6.778478 0.000000 15 C 7.087312 7.075484 7.092890 1.391000 0.000000 16 C 6.523357 6.509710 6.260539 2.407130 1.390872 17 C 5.210482 5.202323 4.877324 2.783251 2.411131 18 H 5.034350 5.020663 4.391788 3.864668 3.393798 19 H 7.262512 7.245056 6.833043 3.390591 2.150155 20 H 8.150550 8.136713 8.155414 2.149240 1.083314 21 H 7.247250 7.242000 7.663364 1.083141 2.150215 22 H 5.012036 5.017814 5.596362 2.150731 3.393837 16 17 18 19 20 16 C 0.000000 17 C 1.389492 0.000000 18 H 2.150987 1.081464 0.000000 19 H 1.083128 2.141857 2.472729 0.000000 20 H 2.149092 3.392361 4.289054 2.478671 0.000000 21 H 3.390543 3.866384 4.947795 4.288413 2.478756 22 H 3.864934 3.394178 4.283316 4.948047 4.288993 21 22 21 H 0.000000 22 H 2.472287 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6184415 0.6038780 0.4823424 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8168080244 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.42D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003254 0.009995 0.009116 Rot= 0.999996 -0.002317 0.000190 -0.001623 Ang= -0.32 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893586977 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125537 -0.000152128 0.000281356 2 6 0.000021806 0.000133251 -0.000243116 3 7 0.000267041 -0.000284181 -0.000346558 4 6 -0.000063882 0.000218878 0.000315942 5 8 0.000014994 -0.000058265 0.000043280 6 6 -0.000046451 0.000002137 -0.000023101 7 6 0.000019851 0.000002167 0.000023982 8 6 -0.000051170 0.000007559 -0.000006769 9 8 -0.000014606 0.000065313 -0.000050878 10 1 -0.000005317 -0.000009500 0.000003723 11 1 0.000011051 0.000011034 0.000001989 12 1 0.000011115 0.000014560 -0.000006521 13 1 0.000004740 -0.000002929 0.000006772 14 6 -0.000035531 0.000010832 0.000027991 15 6 -0.000020622 -0.000001322 -0.000079886 16 6 0.000044225 -0.000017775 0.000045312 17 6 0.000009257 0.000057673 -0.000005257 18 1 -0.000023423 -0.000008260 0.000002050 19 1 -0.000013748 0.000009331 -0.000005095 20 1 0.000007605 -0.000015918 0.000020044 21 1 -0.000011557 -0.000003303 -0.000010434 22 1 0.000000159 0.000020847 0.000005172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346558 RMS 0.000099868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336899 RMS 0.000059156 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 22 out of 61 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= -5.68D-05 DEPred=-5.85D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 1.1548D+00 2.8462D-01 Trust test= 9.71D-01 RLast= 9.49D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00524 0.00872 0.01841 0.01955 Eigenvalues --- 0.02056 0.02194 0.02218 0.02269 0.02280 Eigenvalues --- 0.02538 0.02757 0.02776 0.03531 0.03793 Eigenvalues --- 0.04818 0.05180 0.05540 0.08376 0.08613 Eigenvalues --- 0.09021 0.10534 0.14703 0.15070 0.15473 Eigenvalues --- 0.15897 0.15978 0.17951 0.20116 0.21396 Eigenvalues --- 0.22040 0.22525 0.23505 0.25151 0.25461 Eigenvalues --- 0.26417 0.28969 0.29204 0.30988 0.34526 Eigenvalues --- 0.34646 0.34685 0.34713 0.35438 0.35593 Eigenvalues --- 0.35616 0.35629 0.35797 0.36359 0.37585 Eigenvalues --- 0.39510 0.43074 0.44519 0.46760 0.47041 Eigenvalues --- 0.47968 0.48656 0.95625 1.022561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.77418427D-07 EMin= 6.30160027D-04 Quartic linear search produced a step of -0.02209. Iteration 1 RMS(Cart)= 0.00124876 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62971 -0.00003 -0.00002 -0.00012 -0.00015 2.62957 R2 2.62556 0.00004 0.00000 0.00010 0.00010 2.62566 R3 2.04366 -0.00002 0.00002 -0.00005 -0.00003 2.04363 R4 2.70477 0.00011 0.00002 0.00032 0.00034 2.70511 R5 2.62934 0.00004 -0.00003 0.00011 0.00008 2.62942 R6 2.65471 0.00007 -0.00002 0.00004 0.00002 2.65472 R7 2.65467 -0.00009 -0.00004 -0.00013 -0.00017 2.65449 R8 2.27561 -0.00007 -0.00000 -0.00003 -0.00004 2.27557 R9 2.87320 -0.00003 0.00002 -0.00008 -0.00006 2.87313 R10 2.89113 0.00000 0.00003 -0.00003 0.00000 2.89113 R11 2.06140 0.00001 0.00000 0.00004 0.00005 2.06144 R12 2.06143 0.00000 0.00000 -0.00001 -0.00001 2.06142 R13 2.87297 0.00002 0.00002 0.00004 0.00006 2.87302 R14 2.06138 0.00000 -0.00000 -0.00000 -0.00000 2.06138 R15 2.06150 0.00000 0.00000 0.00001 0.00001 2.06152 R16 2.27567 -0.00006 -0.00000 -0.00003 -0.00003 2.27564 R17 2.62861 -0.00002 0.00000 -0.00009 -0.00009 2.62852 R18 2.04684 0.00001 0.00000 0.00003 0.00003 2.04687 R19 2.62837 0.00003 0.00001 0.00009 0.00009 2.62846 R20 2.04717 -0.00002 -0.00000 -0.00004 -0.00004 2.04713 R21 2.62576 -0.00001 0.00000 -0.00004 -0.00003 2.62573 R22 2.04682 0.00002 0.00000 0.00003 0.00003 2.04685 R23 2.04367 -0.00001 0.00002 -0.00006 -0.00004 2.04363 A1 2.08634 0.00001 0.00000 -0.00000 -0.00000 2.08634 A2 2.09345 -0.00002 -0.00002 -0.00010 -0.00012 2.09333 A3 2.10330 0.00001 0.00002 0.00010 0.00012 2.10343 A4 2.09025 0.00002 -0.00000 -0.00002 -0.00002 2.09023 A5 2.10352 -0.00000 0.00002 0.00003 0.00005 2.10357 A6 2.08940 -0.00001 -0.00002 -0.00001 -0.00003 2.08937 A7 2.15520 0.00021 -0.00002 0.00092 0.00090 2.15611 A8 2.15805 -0.00019 -0.00005 -0.00079 -0.00083 2.15722 A9 1.96978 -0.00002 0.00006 -0.00011 -0.00004 1.96974 A10 2.18342 0.00001 -0.00002 0.00004 0.00003 2.18345 A11 1.88669 0.00000 -0.00003 0.00006 0.00003 1.88671 A12 2.21308 -0.00001 0.00005 -0.00011 -0.00006 2.21303 A13 1.84069 0.00000 0.00000 0.00001 0.00001 1.84071 A14 1.89073 -0.00001 0.00000 -0.00007 -0.00006 1.89067 A15 1.89357 0.00001 0.00001 0.00003 0.00004 1.89361 A16 1.98312 0.00003 0.00011 -0.00004 0.00006 1.98318 A17 1.98377 -0.00003 -0.00011 0.00010 -0.00001 1.98376 A18 1.86867 -0.00000 -0.00000 -0.00003 -0.00003 1.86864 A19 1.84088 -0.00002 -0.00000 -0.00008 -0.00008 1.84079 A20 1.98355 0.00003 0.00011 0.00002 0.00013 1.98367 A21 1.98333 -0.00002 -0.00012 0.00003 -0.00009 1.98324 A22 1.89354 -0.00000 -0.00000 0.00006 0.00005 1.89359 A23 1.89070 0.00002 0.00002 0.00003 0.00004 1.89075 A24 1.86856 -0.00000 0.00000 -0.00004 -0.00004 1.86852 A25 1.88664 0.00004 -0.00003 0.00012 0.00009 1.88673 A26 2.18370 -0.00009 -0.00002 -0.00022 -0.00025 2.18346 A27 2.21284 0.00005 0.00005 0.00011 0.00016 2.21300 A28 2.09931 0.00001 -0.00002 0.00004 0.00002 2.09933 A29 2.08614 0.00001 0.00002 0.00001 0.00003 2.08617 A30 2.09773 -0.00001 -0.00000 -0.00005 -0.00005 2.09768 A31 2.09146 -0.00002 0.00002 -0.00008 -0.00006 2.09140 A32 2.09589 0.00000 -0.00001 -0.00000 -0.00001 2.09588 A33 2.09583 0.00002 -0.00001 0.00008 0.00007 2.09591 A34 2.09910 0.00002 -0.00002 0.00009 0.00007 2.09917 A35 2.09784 -0.00002 -0.00000 -0.00008 -0.00008 2.09776 A36 2.08624 -0.00000 0.00002 -0.00001 0.00001 2.08626 A37 2.08660 -0.00001 0.00000 -0.00008 -0.00008 2.08653 A38 2.09293 0.00002 -0.00002 0.00019 0.00017 2.09310 A39 2.10357 -0.00001 0.00002 -0.00011 -0.00008 2.10349 D1 -3.14076 -0.00007 -0.00039 -0.00010 -0.00049 -3.14125 D2 -0.00525 0.00005 0.00033 -0.00060 -0.00027 -0.00552 D3 0.01495 -0.00008 -0.00046 0.00003 -0.00043 0.01452 D4 -3.13272 0.00005 0.00026 -0.00048 -0.00022 -3.13294 D5 0.00706 -0.00002 -0.00012 0.00031 0.00019 0.00725 D6 -3.13617 -0.00001 -0.00009 0.00020 0.00011 -3.13606 D7 3.13445 -0.00001 -0.00004 0.00018 0.00014 3.13459 D8 -0.00878 -0.00001 -0.00001 0.00007 0.00005 -0.00872 D9 2.19911 0.00034 0.00000 0.00000 0.00000 2.19911 D10 -0.92262 0.00018 -0.00057 -0.00135 -0.00192 -0.92454 D11 -0.93645 0.00021 -0.00071 0.00050 -0.00021 -0.93666 D12 2.22500 0.00006 -0.00128 -0.00085 -0.00213 2.22287 D13 -0.00099 -0.00005 -0.00035 0.00067 0.00032 -0.00066 D14 -3.12910 -0.00006 -0.00035 0.00014 -0.00021 -3.12930 D15 3.13453 0.00007 0.00037 0.00017 0.00054 3.13507 D16 0.00642 0.00007 0.00037 -0.00036 0.00001 0.00643 D17 0.01304 -0.00008 -0.00034 -0.00072 -0.00106 0.01198 D18 -3.12885 -0.00008 -0.00031 -0.00071 -0.00102 -3.12987 D19 3.13669 0.00005 0.00017 0.00050 0.00067 3.13736 D20 -0.00519 0.00006 0.00020 0.00051 0.00070 -0.00449 D21 3.13527 0.00008 0.00032 0.00101 0.00133 3.13660 D22 -0.00688 0.00009 0.00038 0.00102 0.00140 -0.00548 D23 0.01166 -0.00006 -0.00019 -0.00022 -0.00042 0.01124 D24 -3.13049 -0.00005 -0.00013 -0.00022 -0.00035 -3.13084 D25 -0.00335 -0.00004 -0.00012 -0.00057 -0.00069 -0.00404 D26 2.12566 -0.00001 0.00001 -0.00065 -0.00064 2.12502 D27 -2.13466 -0.00001 0.00001 -0.00071 -0.00069 -2.13535 D28 3.13794 -0.00003 -0.00009 -0.00056 -0.00065 3.13729 D29 -1.01623 0.00000 0.00004 -0.00064 -0.00060 -1.01683 D30 1.00664 -0.00000 0.00004 -0.00070 -0.00066 1.00598 D31 0.00975 0.00000 0.00001 0.00043 0.00043 0.01018 D32 2.08178 0.00000 0.00006 0.00045 0.00051 2.08229 D33 -2.05868 0.00000 0.00006 0.00043 0.00048 -2.05820 D34 -2.05848 -0.00001 -0.00005 0.00052 0.00047 -2.05801 D35 0.01355 -0.00000 0.00000 0.00055 0.00055 0.01410 D36 2.15628 -0.00000 -0.00001 0.00053 0.00052 2.15680 D37 2.08182 -0.00000 -0.00005 0.00052 0.00048 2.08229 D38 -2.12934 -0.00000 0.00001 0.00055 0.00056 -2.12879 D39 0.01339 0.00000 0.00000 0.00053 0.00053 0.01391 D40 -0.01302 0.00003 0.00011 -0.00015 -0.00004 -0.01306 D41 3.12914 0.00003 0.00004 -0.00015 -0.00011 3.12903 D42 -2.14415 0.00001 -0.00002 -0.00015 -0.00017 -2.14432 D43 0.99802 0.00000 -0.00008 -0.00016 -0.00024 0.99778 D44 2.11634 0.00000 -0.00003 -0.00014 -0.00017 2.11616 D45 -1.02469 -0.00000 -0.00009 -0.00015 -0.00024 -1.02493 D46 -0.00264 -0.00002 -0.00009 -0.00009 -0.00017 -0.00281 D47 3.13793 0.00001 0.00002 0.00037 0.00040 3.13832 D48 3.14060 -0.00002 -0.00011 0.00002 -0.00009 3.14051 D49 -0.00202 0.00001 -0.00000 0.00048 0.00048 -0.00154 D50 -0.00367 0.00002 0.00007 0.00016 0.00023 -0.00344 D51 3.13886 0.00003 0.00012 0.00008 0.00021 3.13907 D52 3.13895 -0.00001 -0.00004 -0.00030 -0.00034 3.13861 D53 -0.00170 -0.00000 0.00001 -0.00038 -0.00036 -0.00207 D54 0.00546 0.00002 0.00014 -0.00045 -0.00030 0.00516 D55 3.13349 0.00002 0.00015 0.00009 0.00023 3.13372 D56 -3.13706 0.00001 0.00009 -0.00037 -0.00028 -3.13734 D57 -0.00904 0.00001 0.00010 0.00016 0.00026 -0.00878 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004165 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-3.192080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317205 -1.062562 0.558534 2 6 0 -0.003975 0.000853 1.399559 3 7 0 1.237432 0.001286 2.112336 4 6 0 2.162708 1.056993 2.058849 5 8 0 2.018623 2.072771 1.428385 6 6 0 3.354054 0.685412 2.927314 7 6 0 3.026987 -0.695313 3.499399 8 6 0 1.668995 -1.062003 2.922488 9 8 0 1.054656 -2.079738 3.114680 10 1 0 3.743378 -1.467503 3.215801 11 1 0 2.953140 -0.711450 4.587684 12 1 0 4.249920 0.699829 2.305055 13 1 0 3.480852 1.456029 3.688918 14 6 0 -1.523241 -1.058031 -0.131397 15 6 0 -2.408272 0.005663 0.010105 16 6 0 -2.085446 1.067434 0.848610 17 6 0 -0.884880 1.067633 1.548096 18 1 0 -0.626579 1.894481 2.195493 19 1 0 -2.769217 1.899869 0.961370 20 1 0 -3.346352 0.007325 -0.531676 21 1 0 -1.769191 -1.888345 -0.782026 22 1 0 0.370816 -1.890634 0.456339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391506 0.000000 3 N 2.441919 1.431482 0.000000 4 C 3.590742 2.498922 1.404819 0.000000 5 O 4.005377 2.895614 2.317132 1.204180 0.000000 6 C 4.705813 3.752201 2.369031 1.520397 2.440272 7 C 4.468464 3.752426 2.368903 2.427495 3.601136 8 C 3.087599 2.499561 1.404698 2.340891 3.490185 9 O 3.074172 2.896757 2.317059 3.490221 4.584338 10 H 4.869638 4.415593 3.107208 3.195330 4.324716 11 H 5.201201 4.406365 3.094995 3.185463 4.313511 12 H 5.197595 4.405010 3.098418 2.131815 2.762644 13 H 5.528819 4.416188 3.104001 2.133976 2.761973 14 C 1.389441 2.402754 3.711845 4.780870 4.977915 15 C 2.411316 2.776914 4.208390 5.118253 5.087421 16 C 2.783470 2.402844 3.711494 4.417194 4.265000 17 C 2.416448 1.391430 2.441244 3.090110 3.074893 18 H 3.394032 2.146386 2.658127 2.915508 2.759953 19 H 3.866606 3.383021 4.580674 5.122381 4.813669 20 H 3.392484 3.860206 5.291683 6.177570 6.073785 21 H 2.141794 3.382953 4.581246 5.674982 5.909644 22 H 1.081442 2.146591 2.659456 3.803606 4.400990 6 7 8 9 10 6 C 0.000000 7 C 1.529920 0.000000 8 C 2.427531 1.520339 0.000000 9 O 3.601166 2.440232 1.204215 0.000000 10 H 2.206772 1.090835 2.133900 2.759399 0.000000 11 H 2.206532 1.090907 2.131853 2.765176 1.754467 12 H 1.090868 2.206455 3.185350 4.311752 2.404864 13 H 1.090856 2.206849 3.195423 4.326410 2.973179 14 C 6.015256 5.832564 4.417759 4.269245 6.253692 15 C 6.494349 6.496813 5.123084 5.096975 7.091509 16 C 5.835675 6.022534 4.788663 4.989990 6.782675 17 C 4.474025 4.713625 3.598136 4.015213 5.534341 18 H 4.224080 4.664305 3.813002 4.412015 5.607182 19 H 6.544790 6.839045 5.684751 5.924189 7.670433 20 H 7.570987 7.573817 6.182913 6.084457 8.153709 21 H 6.828694 6.538902 5.121268 4.816125 6.822620 22 H 4.652036 4.212392 2.907539 2.751395 4.378110 11 12 13 14 15 11 H 0.000000 12 H 2.980561 0.000000 13 H 2.405041 1.754531 0.000000 14 C 6.513665 6.508130 6.779103 0.000000 15 C 7.086129 7.076736 7.093589 1.390952 0.000000 16 C 6.521691 6.511008 6.261152 2.407091 1.390922 17 C 5.209092 5.203311 4.877867 2.783280 2.411207 18 H 5.032678 5.021897 4.392442 3.864679 3.393815 19 H 7.260476 7.246645 6.833730 3.390541 2.150163 20 H 8.149116 8.138179 8.156155 2.149172 1.083293 21 H 7.247019 7.242818 7.664015 1.083158 2.150154 22 H 5.012672 5.017539 5.596609 2.150839 3.393876 16 17 18 19 20 16 C 0.000000 17 C 1.389474 0.000000 18 H 2.150905 1.081443 0.000000 19 H 1.083146 2.141865 2.472647 0.000000 20 H 2.149163 3.392425 4.289052 2.478708 0.000000 21 H 3.390519 3.866430 4.947823 4.288362 2.478644 22 H 3.864875 3.394119 4.283287 4.948006 4.289028 21 22 21 H 0.000000 22 H 2.472485 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6185414 0.6037714 0.4823663 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8062573896 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.42D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000274 0.000023 -0.000518 Rot= 1.000000 0.000060 -0.000005 0.000059 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893587328 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151136 -0.000162765 0.000258746 2 6 0.000131656 0.000284590 -0.000221885 3 7 0.000177464 -0.000306214 -0.000326400 4 6 -0.000130052 0.000218082 0.000271528 5 8 -0.000006889 -0.000031423 0.000019894 6 6 -0.000028679 -0.000008613 -0.000020395 7 6 0.000014676 -0.000012557 0.000021585 8 6 -0.000014638 -0.000007827 -0.000002414 9 8 -0.000001588 0.000013009 -0.000005311 10 1 -0.000003342 -0.000004972 -0.000001167 11 1 0.000004006 0.000008899 -0.000001844 12 1 0.000002414 0.000005935 0.000002436 13 1 0.000001434 0.000000249 0.000004052 14 6 0.000008574 -0.000014676 0.000007972 15 6 -0.000012933 0.000009752 -0.000008932 16 6 0.000014809 -0.000003990 0.000005455 17 6 0.000001150 0.000001903 -0.000006351 18 1 0.000001329 0.000003333 0.000008144 19 1 -0.000003113 0.000004575 -0.000005073 20 1 0.000002596 -0.000001369 0.000004052 21 1 -0.000002471 0.000001221 -0.000001492 22 1 -0.000005267 0.000002859 -0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326400 RMS 0.000098421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330180 RMS 0.000047876 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 22 out of 61 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= -3.51D-07 DEPred=-3.19D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.96D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00505 0.00881 0.01835 0.01957 Eigenvalues --- 0.02021 0.02187 0.02218 0.02264 0.02287 Eigenvalues --- 0.02584 0.02753 0.02771 0.03531 0.03785 Eigenvalues --- 0.04818 0.05185 0.05538 0.08388 0.08609 Eigenvalues --- 0.09028 0.10453 0.14696 0.15090 0.15490 Eigenvalues --- 0.15900 0.15975 0.18126 0.19943 0.20935 Eigenvalues --- 0.21535 0.22194 0.23522 0.24989 0.25510 Eigenvalues --- 0.26959 0.28916 0.29108 0.30977 0.34536 Eigenvalues --- 0.34628 0.34676 0.34708 0.35210 0.35582 Eigenvalues --- 0.35613 0.35685 0.35926 0.36512 0.36657 Eigenvalues --- 0.39516 0.43009 0.44584 0.46903 0.47058 Eigenvalues --- 0.48098 0.48711 0.95711 1.014181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.70724104D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15699 -0.15699 Iteration 1 RMS(Cart)= 0.00015102 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62957 0.00000 -0.00002 0.00002 -0.00000 2.62956 R2 2.62566 -0.00000 0.00002 -0.00001 0.00001 2.62567 R3 2.04363 -0.00001 -0.00000 -0.00001 -0.00002 2.04361 R4 2.70511 -0.00001 0.00005 -0.00005 0.00000 2.70511 R5 2.62942 -0.00000 0.00001 0.00000 0.00001 2.62943 R6 2.65472 0.00002 0.00000 0.00007 0.00007 2.65479 R7 2.65449 -0.00001 -0.00003 -0.00001 -0.00004 2.65446 R8 2.27557 -0.00004 -0.00001 -0.00004 -0.00004 2.27553 R9 2.87313 -0.00001 -0.00001 -0.00006 -0.00007 2.87306 R10 2.89113 0.00001 0.00000 0.00004 0.00004 2.89117 R11 2.06144 0.00000 0.00001 0.00000 0.00001 2.06145 R12 2.06142 0.00000 -0.00000 0.00001 0.00001 2.06143 R13 2.87302 0.00001 0.00001 0.00003 0.00004 2.87306 R14 2.06138 0.00000 -0.00000 0.00001 0.00001 2.06139 R15 2.06152 -0.00000 0.00000 -0.00001 -0.00001 2.06151 R16 2.27564 -0.00001 -0.00000 0.00000 -0.00000 2.27563 R17 2.62852 0.00001 -0.00001 0.00003 0.00001 2.62853 R18 2.04687 0.00000 0.00001 -0.00000 0.00000 2.04688 R19 2.62846 0.00000 0.00001 -0.00000 0.00001 2.62848 R20 2.04713 -0.00000 -0.00001 -0.00001 -0.00001 2.04711 R21 2.62573 -0.00001 -0.00001 -0.00002 -0.00002 2.62570 R22 2.04685 0.00001 0.00001 0.00001 0.00002 2.04687 R23 2.04363 0.00001 -0.00001 0.00002 0.00002 2.04365 A1 2.08634 -0.00000 -0.00000 -0.00001 -0.00001 2.08634 A2 2.09333 0.00001 -0.00002 0.00003 0.00001 2.09333 A3 2.10343 -0.00000 0.00002 -0.00002 0.00000 2.10343 A4 2.09023 0.00003 -0.00000 0.00009 0.00008 2.09032 A5 2.10357 0.00000 0.00001 0.00000 0.00001 2.10358 A6 2.08937 -0.00003 -0.00000 -0.00009 -0.00009 2.08928 A7 2.15611 0.00002 0.00014 -0.00003 0.00011 2.15622 A8 2.15722 -0.00003 -0.00013 0.00000 -0.00013 2.15709 A9 1.96974 0.00001 -0.00001 0.00003 0.00003 1.96977 A10 2.18345 -0.00000 0.00000 -0.00005 -0.00004 2.18340 A11 1.88671 -0.00001 0.00000 -0.00006 -0.00006 1.88666 A12 2.21303 0.00002 -0.00001 0.00011 0.00010 2.21313 A13 1.84071 0.00001 0.00000 0.00008 0.00008 1.84078 A14 1.89067 -0.00001 -0.00001 0.00004 0.00003 1.89069 A15 1.89361 -0.00000 0.00001 -0.00001 -0.00001 1.89360 A16 1.98318 0.00002 0.00001 0.00003 0.00004 1.98322 A17 1.98376 -0.00002 -0.00000 -0.00007 -0.00007 1.98369 A18 1.86864 0.00000 -0.00001 -0.00005 -0.00006 1.86858 A19 1.84079 -0.00001 -0.00001 -0.00005 -0.00006 1.84073 A20 1.98367 0.00002 0.00002 0.00004 0.00006 1.98373 A21 1.98324 -0.00002 -0.00001 -0.00005 -0.00007 1.98318 A22 1.89359 -0.00000 0.00001 -0.00003 -0.00002 1.89357 A23 1.89075 0.00001 0.00001 0.00007 0.00007 1.89082 A24 1.86852 -0.00000 -0.00001 0.00003 0.00002 1.86854 A25 1.88673 0.00000 0.00001 0.00000 0.00002 1.88675 A26 2.18346 -0.00001 -0.00004 0.00001 -0.00003 2.18343 A27 2.21300 0.00001 0.00003 -0.00001 0.00001 2.21301 A28 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A29 2.08617 0.00000 0.00001 0.00002 0.00003 2.08620 A30 2.09768 -0.00000 -0.00001 -0.00002 -0.00003 2.09765 A31 2.09140 -0.00000 -0.00001 -0.00000 -0.00001 2.09139 A32 2.09588 0.00000 -0.00000 0.00000 -0.00000 2.09587 A33 2.09591 0.00000 0.00001 -0.00000 0.00001 2.09592 A34 2.09917 0.00000 0.00001 -0.00000 0.00001 2.09918 A35 2.09776 -0.00000 -0.00001 -0.00002 -0.00003 2.09772 A36 2.08626 0.00000 0.00000 0.00002 0.00002 2.08628 A37 2.08653 0.00000 -0.00001 0.00001 -0.00001 2.08652 A38 2.09310 -0.00000 0.00003 -0.00004 -0.00001 2.09309 A39 2.10349 0.00000 -0.00001 0.00003 0.00002 2.10350 D1 -3.14125 -0.00006 -0.00008 0.00020 0.00013 -3.14112 D2 -0.00552 0.00005 -0.00004 -0.00012 -0.00016 -0.00568 D3 0.01452 -0.00007 -0.00007 0.00021 0.00014 0.01466 D4 -3.13294 0.00005 -0.00003 -0.00011 -0.00015 -3.13309 D5 0.00725 -0.00002 0.00003 0.00015 0.00018 0.00743 D6 -3.13606 -0.00001 0.00002 0.00003 0.00005 -3.13601 D7 3.13459 -0.00001 0.00002 0.00014 0.00017 3.13475 D8 -0.00872 -0.00001 0.00001 0.00003 0.00003 -0.00869 D9 2.19911 0.00033 0.00000 0.00000 0.00000 2.19911 D10 -0.92454 0.00019 -0.00030 -0.00026 -0.00056 -0.92510 D11 -0.93666 0.00021 -0.00003 0.00032 0.00029 -0.93638 D12 2.22287 0.00007 -0.00034 0.00006 -0.00028 2.22259 D13 -0.00066 -0.00006 0.00005 -0.00001 0.00004 -0.00062 D14 -3.12930 -0.00005 -0.00003 0.00006 0.00003 -3.12928 D15 3.13507 0.00006 0.00009 -0.00033 -0.00024 3.13483 D16 0.00643 0.00007 0.00000 -0.00026 -0.00026 0.00617 D17 0.01198 -0.00008 -0.00017 0.00005 -0.00012 0.01186 D18 -3.12987 -0.00007 -0.00016 -0.00001 -0.00017 -3.13003 D19 3.13736 0.00005 0.00010 0.00028 0.00039 3.13775 D20 -0.00449 0.00006 0.00011 0.00023 0.00034 -0.00415 D21 3.13660 0.00007 0.00021 -0.00003 0.00018 3.13678 D22 -0.00548 0.00008 0.00022 -0.00003 0.00019 -0.00529 D23 0.01124 -0.00006 -0.00007 -0.00026 -0.00033 0.01091 D24 -3.13084 -0.00005 -0.00005 -0.00027 -0.00032 -3.13117 D25 -0.00404 -0.00003 -0.00011 -0.00010 -0.00021 -0.00424 D26 2.12502 -0.00001 -0.00010 -0.00000 -0.00010 2.12491 D27 -2.13535 -0.00001 -0.00011 -0.00005 -0.00016 -2.13551 D28 3.13729 -0.00003 -0.00010 -0.00015 -0.00026 3.13704 D29 -1.01683 -0.00000 -0.00009 -0.00006 -0.00015 -1.01699 D30 1.00598 -0.00001 -0.00010 -0.00011 -0.00021 1.00577 D31 0.01018 0.00000 0.00007 -0.00005 0.00002 0.01020 D32 2.08229 0.00001 0.00008 -0.00010 -0.00002 2.08227 D33 -2.05820 0.00001 0.00008 -0.00007 0.00001 -2.05819 D34 -2.05801 -0.00001 0.00007 -0.00016 -0.00009 -2.05809 D35 0.01410 -0.00001 0.00009 -0.00021 -0.00012 0.01398 D36 2.15680 -0.00000 0.00008 -0.00018 -0.00010 2.15670 D37 2.08229 -0.00000 0.00007 -0.00006 0.00002 2.08231 D38 -2.12879 -0.00000 0.00009 -0.00010 -0.00001 -2.12880 D39 0.01391 0.00000 0.00008 -0.00007 0.00001 0.01392 D40 -0.01306 0.00003 -0.00001 0.00019 0.00018 -0.01288 D41 3.12903 0.00003 -0.00002 0.00019 0.00017 3.12920 D42 -2.14432 0.00001 -0.00003 0.00018 0.00015 -2.14416 D43 0.99778 0.00000 -0.00004 0.00019 0.00015 0.99792 D44 2.11616 0.00001 -0.00003 0.00013 0.00010 2.11627 D45 -1.02493 0.00000 -0.00004 0.00013 0.00010 -1.02483 D46 -0.00281 -0.00001 -0.00003 -0.00005 -0.00008 -0.00290 D47 3.13832 0.00000 0.00006 -0.00008 -0.00002 3.13830 D48 3.14051 -0.00002 -0.00001 0.00007 0.00005 3.14056 D49 -0.00154 -0.00000 0.00008 0.00004 0.00011 -0.00143 D50 -0.00344 0.00001 0.00004 -0.00007 -0.00004 -0.00347 D51 3.13907 0.00002 0.00003 -0.00014 -0.00011 3.13896 D52 3.13861 -0.00001 -0.00005 -0.00004 -0.00010 3.13852 D53 -0.00207 0.00000 -0.00006 -0.00011 -0.00017 -0.00223 D54 0.00516 0.00003 -0.00005 0.00010 0.00005 0.00521 D55 3.13372 0.00002 0.00004 0.00004 0.00007 3.13379 D56 -3.13734 0.00002 -0.00004 0.00017 0.00012 -3.13722 D57 -0.00878 0.00001 0.00004 0.00010 0.00014 -0.00864 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.413445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4315 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4047 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2042 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5204 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5299 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5203 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2042 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5387 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.9388 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.5175 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7615 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.5255 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.5358 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5994 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.8579 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.1023 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.1007 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.797 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4646 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3271 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4956 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6278 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.661 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0652 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4698 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.656 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6315 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4948 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3317 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0581 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.1017 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.1029 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.7954 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.2828 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.5289 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1882 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.8286 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0848 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0866 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2737 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1925 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.5338 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5491 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.9258 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.5209 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.9804 -DE/DX = -0.0001 ! ! D2 D(14,1,2,17) -0.3163 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.8318 -DE/DX = -0.0001 ! ! D4 D(22,1,2,17) -179.5041 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.4156 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.6828 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.5986 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.4997 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 125.9999 -DE/DX = 0.0003 ! ! D10 D(1,2,3,8) -52.9723 -DE/DX = 0.0002 ! ! D11 D(17,2,3,4) -53.6669 -DE/DX = 0.0002 ! ! D12 D(17,2,3,8) 127.3609 -DE/DX = 0.0001 ! ! D13 D(1,2,17,16) -0.0379 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.2959 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) 179.6264 -DE/DX = 0.0001 ! ! D16 D(3,2,17,18) 0.3683 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) 0.6864 -DE/DX = -0.0001 ! ! D18 D(2,3,4,6) -179.3282 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) 179.7573 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -0.2573 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.7142 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) -0.3138 -DE/DX = 0.0001 ! ! D23 D(4,3,8,7) 0.644 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -179.3841 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) -0.2313 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 121.7546 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.3467 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7537 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.2603 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.6384 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.5835 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.3062 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -117.9261 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -117.9151 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.8077 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.5754 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.3067 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -121.9705 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.7971 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.7485 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.2802 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.8603 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.1683 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.2472 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.7241 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1613 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.8126 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9378 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0884 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1969 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.8554 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8292 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1185 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.2954 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.5489 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.7566 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01724545 RMS(Int)= 0.00737151 Iteration 2 RMS(Cart)= 0.00015533 RMS(Int)= 0.00737081 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00737081 Iteration 1 RMS(Cart)= 0.01017195 RMS(Int)= 0.00434531 Iteration 2 RMS(Cart)= 0.00599891 RMS(Int)= 0.00484255 Iteration 3 RMS(Cart)= 0.00353710 RMS(Int)= 0.00551589 Iteration 4 RMS(Cart)= 0.00208533 RMS(Int)= 0.00600206 Iteration 5 RMS(Cart)= 0.00122936 RMS(Int)= 0.00631212 Iteration 6 RMS(Cart)= 0.00072472 RMS(Int)= 0.00650179 Iteration 7 RMS(Cart)= 0.00042722 RMS(Int)= 0.00661577 Iteration 8 RMS(Cart)= 0.00025185 RMS(Int)= 0.00668368 Iteration 9 RMS(Cart)= 0.00014846 RMS(Int)= 0.00672395 Iteration 10 RMS(Cart)= 0.00008752 RMS(Int)= 0.00674777 Iteration 11 RMS(Cart)= 0.00005159 RMS(Int)= 0.00676183 Iteration 12 RMS(Cart)= 0.00003041 RMS(Int)= 0.00677014 Iteration 13 RMS(Cart)= 0.00001793 RMS(Int)= 0.00677504 Iteration 14 RMS(Cart)= 0.00001057 RMS(Int)= 0.00677792 Iteration 15 RMS(Cart)= 0.00000623 RMS(Int)= 0.00677963 Iteration 16 RMS(Cart)= 0.00000367 RMS(Int)= 0.00678063 Iteration 17 RMS(Cart)= 0.00000216 RMS(Int)= 0.00678122 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00678157 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00678178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331848 -1.080823 0.570712 2 6 0 0.014152 0.006061 1.368023 3 7 0 1.255394 -0.002185 2.081046 4 6 0 2.157674 1.074819 2.081300 5 8 0 2.002600 2.108196 1.482794 6 6 0 3.342151 0.698533 2.957063 7 6 0 3.029760 -0.702874 3.485594 8 6 0 1.686692 -1.075366 2.878190 9 8 0 1.083363 -2.105219 3.038332 10 1 0 3.761544 -1.458360 3.196260 11 1 0 2.938785 -0.744843 4.571926 12 1 0 4.247368 0.750772 2.350423 13 1 0 3.441441 1.446241 3.745245 14 6 0 -1.548590 -1.078825 -0.100188 15 6 0 -2.415819 0.001622 0.023249 16 6 0 -2.066226 1.080836 0.828123 17 6 0 -0.854778 1.083783 1.508606 18 1 0 -0.577774 1.922041 2.133282 19 1 0 -2.738478 1.923889 0.931045 20 1 0 -3.362821 0.000683 -0.502797 21 1 0 -1.817814 -1.925296 -0.720187 22 1 0 0.340427 -1.923687 0.485876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391668 0.000000 3 N 2.442111 1.431485 0.000000 4 C 3.623036 2.499139 1.405008 0.000000 5 O 4.056031 2.895871 2.317311 1.204212 0.000000 6 C 4.728535 3.752351 2.369170 1.520374 2.440291 7 C 4.465400 3.752411 2.368986 2.427503 3.601164 8 C 3.065776 2.499495 1.404697 2.340974 3.490272 9 O 3.023468 2.896661 2.317055 3.490373 4.584492 10 H 4.877693 4.419267 3.105629 3.198833 4.330147 11 H 5.178768 4.402537 3.096746 3.181906 4.308018 12 H 5.243218 4.409061 3.097001 2.131725 2.763035 13 H 5.540887 4.412665 3.105849 2.134180 2.761727 14 C 1.389451 2.403078 3.712043 4.809727 5.027314 15 C 2.411294 2.777265 4.208604 5.128759 5.107872 16 C 2.783361 2.403041 3.711591 4.405885 4.247282 17 C 2.416324 1.391506 2.441278 3.066419 3.035572 18 H 3.394009 2.146387 2.658172 2.864116 2.667605 19 H 3.866524 3.383192 4.580751 5.100619 4.776632 20 H 3.392473 3.860563 5.291896 6.189280 6.096878 21 H 2.141880 3.383321 4.581470 5.714326 5.976432 22 H 1.081467 2.146757 2.659680 3.852117 4.473561 6 7 8 9 10 6 C 0.000000 7 C 1.529991 0.000000 8 C 2.427650 1.520370 0.000000 9 O 3.601354 2.440303 1.204262 0.000000 10 H 2.210269 1.090862 2.133744 2.759714 0.000000 11 H 2.203139 1.090943 2.132071 2.764982 1.754564 12 H 1.090944 2.210038 3.189104 4.317503 2.414898 13 H 1.090943 2.203541 3.192090 4.321242 2.973307 14 C 6.035324 5.827561 4.397476 4.222674 6.261641 15 C 6.499783 6.491417 5.112845 5.076789 7.096433 16 C 5.824867 6.017711 4.789193 4.995586 6.783693 17 C 4.456530 4.710654 3.605101 4.033136 5.533633 18 H 4.188245 4.661891 3.829771 4.449418 5.602384 19 H 6.525358 6.833606 5.689379 5.939768 7.669491 20 H 7.577221 7.567519 6.171428 6.061598 8.158946 21 H 6.857979 6.533138 5.094335 4.751385 6.832702 22 H 4.689685 4.209656 2.873194 2.664571 4.389391 11 12 13 14 15 11 H 0.000000 12 H 2.980660 0.000000 13 H 2.395186 1.754629 0.000000 14 C 6.486658 6.553324 6.787027 0.000000 15 C 7.065371 7.097537 7.088560 1.390930 0.000000 16 C 6.511474 6.502907 6.243198 2.407040 1.390949 17 C 5.207583 5.181838 4.857101 2.783248 2.411267 18 H 5.042365 4.970011 4.356478 3.864721 3.393915 19 H 7.253238 7.224464 6.807295 3.390511 2.150189 20 H 8.125199 8.162014 8.150674 2.149154 1.083299 21 H 7.212847 7.305916 7.679004 1.083233 2.150191 22 H 4.983668 5.088561 5.621049 2.150733 3.393779 16 17 18 19 20 16 C 0.000000 17 C 1.389486 0.000000 18 H 2.150943 1.081493 0.000000 19 H 1.083169 2.141887 2.472654 0.000000 20 H 2.149241 3.392511 4.289174 2.478795 0.000000 21 H 3.390546 3.866460 4.947927 4.288404 2.478649 22 H 3.864747 3.394020 4.283301 4.947896 4.288907 21 22 21 H 0.000000 22 H 2.472366 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6184248 0.6077496 0.4798255 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.1166355652 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.53D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004956 0.030988 -0.010542 Rot= 0.999981 -0.005532 -0.000212 -0.002876 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.893559440 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678094 -0.000002705 -0.000938349 2 6 -0.000942890 -0.001572970 0.002160901 3 7 -0.000479165 0.000976593 -0.000488332 4 6 0.000319379 -0.000559941 0.000039886 5 8 0.000193658 0.000156763 0.000060481 6 6 -0.000103828 0.000101657 0.000128988 7 6 -0.000118791 0.000125069 0.000149489 8 6 0.000395823 -0.000168525 -0.000325015 9 8 0.000218485 -0.000045999 0.000365337 10 1 0.000147711 0.000239909 -0.000137269 11 1 -0.000074502 -0.000304765 -0.000025901 12 1 0.000005791 -0.000306375 0.000088128 13 1 0.000048614 0.000188456 -0.000223641 14 6 0.000014725 0.000239094 -0.000026621 15 6 -0.000203007 -0.000129925 0.000015595 16 6 0.000195269 -0.000097129 -0.000021860 17 6 0.000012640 0.001002820 -0.000545747 18 1 -0.000141729 -0.000095653 -0.000287942 19 1 0.000011246 -0.000010148 0.000046816 20 1 0.000007362 0.000023372 -0.000031341 21 1 0.000035623 0.000023457 0.000062086 22 1 -0.000220508 0.000216944 -0.000065690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160901 RMS 0.000459223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605198 RMS 0.000210584 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00509 0.00883 0.01838 0.01957 Eigenvalues --- 0.02020 0.02187 0.02218 0.02264 0.02287 Eigenvalues --- 0.02584 0.02753 0.02770 0.03532 0.03786 Eigenvalues --- 0.04818 0.05184 0.05537 0.08390 0.08609 Eigenvalues --- 0.09029 0.10453 0.14697 0.15091 0.15490 Eigenvalues --- 0.15899 0.15974 0.18093 0.19930 0.20932 Eigenvalues --- 0.21534 0.22192 0.23520 0.24987 0.25508 Eigenvalues --- 0.26948 0.28916 0.29107 0.30975 0.34536 Eigenvalues --- 0.34628 0.34676 0.34708 0.35209 0.35582 Eigenvalues --- 0.35613 0.35685 0.35926 0.36511 0.36655 Eigenvalues --- 0.39517 0.43007 0.44582 0.46898 0.47058 Eigenvalues --- 0.48096 0.48706 0.95712 1.014181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.81664042D-05 EMin= 6.30971893D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01796152 RMS(Int)= 0.00011885 Iteration 2 RMS(Cart)= 0.00019761 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002163 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000201 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62987 0.00022 0.00000 0.00104 0.00105 2.63092 R2 2.62568 0.00003 0.00000 -0.00004 -0.00004 2.62564 R3 2.04368 -0.00030 0.00000 -0.00102 -0.00102 2.04266 R4 2.70512 0.00029 0.00000 0.00024 0.00024 2.70536 R5 2.62956 0.00061 0.00000 0.00147 0.00148 2.63104 R6 2.65508 0.00022 0.00000 0.00102 0.00102 2.65610 R7 2.65449 0.00056 0.00000 0.00176 0.00176 2.65626 R8 2.27563 0.00008 0.00000 0.00025 0.00025 2.27588 R9 2.87309 -0.00013 0.00000 -0.00071 -0.00071 2.87238 R10 2.89126 -0.00030 0.00000 -0.00148 -0.00149 2.88977 R11 2.06159 -0.00006 0.00000 -0.00014 -0.00014 2.06144 R12 2.06158 -0.00003 0.00000 -0.00016 -0.00016 2.06142 R13 2.87308 -0.00010 0.00000 -0.00090 -0.00090 2.87218 R14 2.06143 -0.00003 0.00000 0.00004 0.00004 2.06147 R15 2.06158 -0.00001 0.00000 -0.00011 -0.00011 2.06147 R16 2.27573 -0.00002 0.00000 0.00007 0.00007 2.27579 R17 2.62848 -0.00008 0.00000 -0.00029 -0.00030 2.62817 R18 2.04701 -0.00006 0.00000 -0.00010 -0.00010 2.04691 R19 2.62851 -0.00003 0.00000 -0.00017 -0.00018 2.62833 R20 2.04714 0.00001 0.00000 -0.00000 -0.00000 2.04714 R21 2.62575 -0.00010 0.00000 -0.00014 -0.00014 2.62561 R22 2.04689 -0.00001 0.00000 -0.00001 -0.00001 2.04688 R23 2.04373 -0.00028 0.00000 -0.00110 -0.00110 2.04262 A1 2.08660 -0.00002 0.00000 -0.00002 -0.00000 2.08659 A2 2.09333 0.00009 0.00000 0.00089 0.00088 2.09420 A3 2.10320 -0.00008 0.00000 -0.00089 -0.00090 2.10230 A4 2.09030 -0.00008 0.00000 0.00004 -0.00010 2.09020 A5 2.10309 -0.00021 0.00000 -0.00078 -0.00088 2.10221 A6 2.08932 0.00031 0.00000 0.00158 0.00144 2.09077 A7 2.15618 0.00029 0.00000 0.00213 0.00208 2.15826 A8 2.15712 0.00027 0.00000 0.00115 0.00111 2.15822 A9 1.96965 -0.00055 0.00000 -0.00294 -0.00297 1.96667 A10 2.18342 0.00013 0.00000 0.00124 0.00124 2.18465 A11 1.88672 0.00030 0.00000 0.00165 0.00166 1.88838 A12 2.21305 -0.00043 0.00000 -0.00289 -0.00290 2.21015 A13 1.84067 0.00002 0.00000 -0.00010 -0.00011 1.84056 A14 1.89049 0.00016 0.00000 -0.00008 -0.00009 1.89041 A15 1.89382 -0.00016 0.00000 -0.00060 -0.00060 1.89322 A16 1.98818 -0.00029 0.00000 -0.00447 -0.00447 1.98371 A17 1.97881 0.00027 0.00000 0.00504 0.00504 1.98385 A18 1.86859 0.00000 0.00000 0.00014 0.00015 1.86874 A19 1.84083 0.00005 0.00000 0.00008 0.00008 1.84091 A20 1.98861 -0.00029 0.00000 -0.00510 -0.00510 1.98351 A21 1.97823 0.00027 0.00000 0.00577 0.00577 1.98400 A22 1.89332 0.00013 0.00000 0.00009 0.00008 1.89340 A23 1.89097 -0.00017 0.00000 -0.00071 -0.00071 1.89026 A24 1.86859 0.00001 0.00000 -0.00017 -0.00016 1.86843 A25 1.88680 0.00018 0.00000 0.00140 0.00141 1.88821 A26 2.18338 0.00036 0.00000 0.00122 0.00121 2.18460 A27 2.21300 -0.00054 0.00000 -0.00262 -0.00263 2.21037 A28 2.09932 0.00019 0.00000 0.00105 0.00105 2.10037 A29 2.08620 -0.00013 0.00000 -0.00120 -0.00120 2.08500 A30 2.09767 -0.00006 0.00000 0.00015 0.00015 2.09782 A31 2.09132 -0.00009 0.00000 -0.00103 -0.00105 2.09028 A32 2.09587 0.00005 0.00000 0.00058 0.00059 2.09646 A33 2.09598 0.00004 0.00000 0.00047 0.00047 2.09645 A34 2.09921 0.00015 0.00000 0.00110 0.00109 2.10030 A35 2.09773 -0.00004 0.00000 0.00011 0.00011 2.09784 A36 2.08625 -0.00011 0.00000 -0.00120 -0.00120 2.08505 A37 2.08670 -0.00001 0.00000 -0.00010 -0.00009 2.08661 A38 2.09292 0.00015 0.00000 0.00146 0.00145 2.09437 A39 2.10346 -0.00014 0.00000 -0.00134 -0.00135 2.10211 D1 3.12129 0.00036 0.00000 0.01534 0.01532 3.13660 D2 0.01273 -0.00036 0.00000 -0.01395 -0.01395 -0.00122 D3 -0.00858 0.00039 0.00000 0.01777 0.01775 0.00917 D4 -3.11714 -0.00033 0.00000 -0.01152 -0.01151 -3.12865 D5 0.00014 0.00011 0.00000 0.00439 0.00439 0.00452 D6 -3.14091 0.00010 0.00000 0.00342 0.00342 -3.13749 D7 3.12993 0.00008 0.00000 0.00196 0.00195 3.13189 D8 -0.01111 0.00007 0.00000 0.00099 0.00099 -0.01013 D9 2.30383 -0.00057 0.00000 0.00000 -0.00000 2.30383 D10 -0.86340 -0.00027 0.00000 0.01734 0.01736 -0.84604 D11 -0.87053 0.00014 0.00000 0.02902 0.02903 -0.84150 D12 2.24543 0.00043 0.00000 0.04636 0.04638 2.29181 D13 -0.01902 0.00038 0.00000 0.01521 0.01521 -0.00382 D14 3.13797 0.00036 0.00000 0.01445 0.01444 -3.13078 D15 -3.12760 -0.00033 0.00000 -0.01403 -0.01404 3.14155 D16 0.02939 -0.00035 0.00000 -0.01480 -0.01480 0.01458 D17 -0.01270 0.00007 0.00000 0.00922 0.00922 -0.00348 D18 3.13098 0.00009 0.00000 0.00849 0.00849 3.13947 D19 -3.13112 -0.00020 0.00000 -0.00650 -0.00649 -3.13761 D20 0.01256 -0.00019 0.00000 -0.00723 -0.00722 0.00535 D21 -3.12421 -0.00008 0.00000 -0.01038 -0.01037 -3.13458 D22 0.01929 -0.00013 0.00000 -0.01328 -0.01327 0.00602 D23 -0.00580 0.00019 0.00000 0.00536 0.00535 -0.00045 D24 3.13769 0.00014 0.00000 0.00247 0.00245 3.14015 D25 -0.01383 0.00010 0.00000 0.00596 0.00596 -0.00787 D26 2.12102 -0.00016 0.00000 0.00058 0.00058 2.12160 D27 -2.13939 -0.00015 0.00000 0.00039 0.00039 -2.13900 D28 3.12990 0.00011 0.00000 0.00521 0.00521 3.13511 D29 -1.01843 -0.00014 0.00000 -0.00017 -0.00017 -1.01861 D30 1.00434 -0.00014 0.00000 -0.00036 -0.00036 1.00398 D31 0.01020 0.00001 0.00000 -0.00282 -0.00282 0.00738 D32 2.08475 0.00004 0.00000 -0.00552 -0.00552 2.07923 D33 -2.05572 0.00003 0.00000 -0.00517 -0.00518 -2.06090 D34 -2.06053 -0.00003 0.00000 -0.00016 -0.00016 -2.06069 D35 0.01401 0.00000 0.00000 -0.00286 -0.00286 0.01116 D36 2.15673 -0.00001 0.00000 -0.00251 -0.00252 2.15421 D37 2.07981 -0.00002 0.00000 -0.00084 -0.00084 2.07898 D38 -2.12882 0.00001 0.00000 -0.00354 -0.00353 -2.13236 D39 0.01389 0.00001 0.00000 -0.00319 -0.00319 0.01070 D40 -0.00329 -0.00011 0.00000 -0.00124 -0.00124 -0.00453 D41 3.13635 -0.00006 0.00000 0.00172 0.00172 3.13807 D42 -2.14027 0.00013 0.00000 0.00471 0.00471 -2.13556 D43 0.99938 0.00018 0.00000 0.00767 0.00767 1.00705 D44 2.12015 0.00014 0.00000 0.00523 0.00523 2.12539 D45 -1.02338 0.00019 0.00000 0.00820 0.00819 -1.01519 D46 -0.00656 0.00012 0.00000 0.00380 0.00380 -0.00276 D47 3.13951 -0.00002 0.00000 -0.00035 -0.00034 3.13916 D48 3.13448 0.00013 0.00000 0.00477 0.00477 3.13925 D49 -0.00264 -0.00001 0.00000 0.00063 0.00063 -0.00201 D50 0.00020 -0.00010 0.00000 -0.00253 -0.00253 -0.00234 D51 -3.13815 -0.00014 0.00000 -0.00457 -0.00458 3.14046 D52 3.13731 0.00004 0.00000 0.00161 0.00161 3.13892 D53 -0.00103 0.00000 0.00000 -0.00043 -0.00043 -0.00146 D54 0.01250 -0.00015 0.00000 -0.00690 -0.00690 0.00560 D55 3.13860 -0.00012 0.00000 -0.00610 -0.00611 3.13250 D56 -3.13232 -0.00011 0.00000 -0.00487 -0.00487 -3.13719 D57 -0.00622 -0.00009 0.00000 -0.00408 -0.00408 -0.01029 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.060245 0.001800 NO RMS Displacement 0.017953 0.001200 NO Predicted change in Energy=-4.939999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341044 -1.087039 0.590161 2 6 0 0.002253 0.001288 1.387641 3 7 0 1.245480 -0.001995 2.097497 4 6 0 2.145160 1.077888 2.097932 5 8 0 1.983273 2.115944 1.509135 6 6 0 3.338655 0.701008 2.960445 7 6 0 3.040677 -0.707700 3.475435 8 6 0 1.694392 -1.081812 2.877413 9 8 0 1.100887 -2.117820 3.034800 10 1 0 3.775715 -1.451615 3.165062 11 1 0 2.962081 -0.769457 4.561728 12 1 0 4.238132 0.761382 2.346204 13 1 0 3.441223 1.444158 3.752393 14 6 0 -1.551384 -1.081942 -0.092161 15 6 0 -2.413579 0.004077 0.014711 16 6 0 -2.062558 1.088532 0.811716 17 6 0 -0.857254 1.090523 1.502874 18 1 0 -0.578970 1.936038 2.116086 19 1 0 -2.728279 1.938479 0.899164 20 1 0 -3.355341 0.005209 -0.520655 21 1 0 -1.818706 -1.931132 -0.709168 22 1 0 0.326389 -1.934015 0.515504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392222 0.000000 3 N 2.442630 1.431614 0.000000 4 C 3.625119 2.501126 1.405550 0.000000 5 O 4.062765 2.900168 2.318657 1.204346 0.000000 6 C 4.728164 3.754317 2.370711 1.519999 2.438320 7 C 4.461472 3.754140 2.370541 2.426476 3.599639 8 C 3.061788 2.501171 1.405630 2.339890 3.490169 9 O 3.019591 2.900128 2.318655 3.490097 4.585958 10 H 4.869366 4.416918 3.105347 3.193096 4.322316 11 H 5.175406 4.407885 3.099702 3.185959 4.312995 12 H 5.241106 4.408997 3.098477 2.131278 2.760419 13 H 5.541860 4.415930 3.106658 2.133348 2.758464 14 C 1.389429 2.403537 3.712592 4.808930 5.028362 15 C 2.411863 2.778703 4.210314 5.125912 5.101528 16 C 2.783130 2.403588 3.712897 4.399927 4.232106 17 C 2.416878 1.392288 2.443084 3.060840 3.019954 18 H 3.394709 2.147490 2.661755 2.856158 2.639289 19 H 3.866282 3.383361 4.581725 5.091962 4.754186 20 H 3.393067 3.862000 5.293612 6.185721 6.089011 21 H 2.141082 3.383304 4.581285 5.713689 5.979526 22 H 1.080929 2.147343 2.660852 3.857922 4.487174 6 7 8 9 10 6 C 0.000000 7 C 1.529203 0.000000 8 C 2.426714 1.519893 0.000000 9 O 3.599850 2.438316 1.204297 0.000000 10 H 2.206054 1.090881 2.133401 2.759619 0.000000 11 H 2.206396 1.090882 2.131084 2.759281 1.754428 12 H 1.090869 2.206187 3.185932 4.313499 2.404519 13 H 1.090859 2.206271 3.193358 4.322013 2.973608 14 C 6.034053 5.827077 4.399253 4.229122 6.254929 15 C 6.500096 6.498626 5.123440 5.096553 7.095851 16 C 5.825832 6.030328 4.805431 5.022966 6.787932 17 C 4.458910 4.724242 3.622056 4.058888 5.539831 18 H 4.193570 4.683911 3.854246 4.483271 5.616033 19 H 6.525941 6.849839 5.709260 5.973024 7.676521 20 H 7.577056 7.575356 6.182902 6.083295 8.158357 21 H 6.855114 6.528498 5.091833 4.751439 6.821813 22 H 4.689864 4.199095 2.859422 2.642061 4.376152 11 12 13 14 15 11 H 0.000000 12 H 2.979987 0.000000 13 H 2.405139 1.754597 0.000000 14 C 6.490585 6.546905 6.788807 0.000000 15 C 7.083179 7.089050 7.093857 1.390770 0.000000 16 C 6.539244 6.493103 6.250253 2.406087 1.390854 17 C 5.234828 5.175180 4.864390 2.783085 2.411875 18 H 5.083297 4.963592 4.368226 3.863955 3.393234 19 H 7.288861 7.211822 6.815279 3.389802 2.150164 20 H 8.144970 8.151780 8.156151 2.149364 1.083298 21 H 7.210253 7.298645 7.678864 1.083181 2.150095 22 H 4.967393 5.091008 5.620649 2.149725 3.393290 16 17 18 19 20 16 C 0.000000 17 C 1.389411 0.000000 18 H 2.149577 1.080909 0.000000 19 H 1.083163 2.141082 2.469906 0.000000 20 H 2.149439 3.393084 4.288209 2.479239 0.000000 21 H 3.389826 3.866254 4.947121 4.288117 2.479153 22 H 3.864014 3.394664 4.284723 4.947161 4.288280 21 22 21 H 0.000000 22 H 2.470073 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6182079 0.6082210 0.4783437 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9948487481 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.57D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.002125 0.007196 0.007505 Rot= 0.999998 -0.001656 0.000181 -0.001159 Ang= -0.23 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893607789 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076315 0.000091787 -0.000167833 2 6 -0.000048158 -0.000191262 0.000186367 3 7 -0.000108980 0.000207105 0.000096073 4 6 0.000140290 0.000023139 -0.000150615 5 8 -0.000003925 -0.000052818 0.000019763 6 6 -0.000063940 -0.000026022 -0.000051273 7 6 0.000041295 -0.000026545 0.000040936 8 6 -0.000032103 -0.000046616 0.000018673 9 8 0.000017027 0.000022341 0.000016275 10 1 -0.000007099 -0.000014713 -0.000004475 11 1 0.000008097 0.000017066 -0.000004640 12 1 0.000008058 0.000010569 0.000011164 13 1 0.000002849 -0.000000463 0.000008033 14 6 0.000038030 -0.000031044 0.000012341 15 6 -0.000054680 0.000025486 -0.000006149 16 6 0.000047930 -0.000027741 -0.000000089 17 6 -0.000028630 -0.000000275 -0.000002714 18 1 -0.000007076 -0.000005813 0.000008646 19 1 -0.000007307 0.000008956 -0.000013933 20 1 0.000005213 0.000000277 0.000003853 21 1 -0.000010499 0.000007134 -0.000004535 22 1 -0.000012707 0.000009452 -0.000015868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207105 RMS 0.000062112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196455 RMS 0.000031495 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 23 out of 61 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= -4.83D-05 DEPred=-4.94D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 1.1548D+00 2.3896D-01 Trust test= 9.79D-01 RLast= 7.97D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00517 0.00887 0.01834 0.01963 Eigenvalues --- 0.02012 0.02188 0.02219 0.02264 0.02287 Eigenvalues --- 0.02581 0.02751 0.02770 0.03534 0.03803 Eigenvalues --- 0.04818 0.05183 0.05536 0.08391 0.08612 Eigenvalues --- 0.09030 0.10479 0.14691 0.15090 0.15477 Eigenvalues --- 0.15900 0.15974 0.18108 0.19913 0.20935 Eigenvalues --- 0.21523 0.22202 0.23514 0.24991 0.25512 Eigenvalues --- 0.26965 0.28918 0.29094 0.30976 0.34533 Eigenvalues --- 0.34628 0.34676 0.34708 0.35205 0.35582 Eigenvalues --- 0.35613 0.35683 0.35907 0.36507 0.36657 Eigenvalues --- 0.39464 0.43008 0.44566 0.46906 0.47052 Eigenvalues --- 0.48100 0.48678 0.95712 1.014291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.07987235D-07 EMin= 6.30516565D-04 Quartic linear search produced a step of -0.01603. Iteration 1 RMS(Cart)= 0.00089689 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63092 0.00002 -0.00002 0.00005 0.00004 2.63095 R2 2.62564 -0.00000 0.00000 -0.00000 -0.00000 2.62564 R3 2.04266 -0.00001 0.00002 -0.00005 -0.00004 2.04262 R4 2.70536 0.00000 -0.00000 -0.00001 -0.00001 2.70535 R5 2.63104 0.00001 -0.00002 0.00007 0.00004 2.63109 R6 2.65610 0.00003 -0.00002 0.00013 0.00011 2.65622 R7 2.65626 0.00006 -0.00003 0.00011 0.00008 2.65634 R8 2.27588 -0.00005 -0.00000 -0.00006 -0.00006 2.27582 R9 2.87238 -0.00002 0.00001 -0.00017 -0.00016 2.87222 R10 2.88977 0.00001 0.00002 0.00001 0.00003 2.88981 R11 2.06144 0.00000 0.00000 -0.00001 -0.00001 2.06144 R12 2.06142 0.00001 0.00000 0.00004 0.00004 2.06146 R13 2.87218 0.00001 0.00001 0.00006 0.00008 2.87226 R14 2.06147 0.00001 -0.00000 0.00005 0.00005 2.06152 R15 2.06147 -0.00001 0.00000 -0.00005 -0.00005 2.06142 R16 2.27579 -0.00003 -0.00000 -0.00002 -0.00002 2.27577 R17 2.62817 0.00002 0.00000 0.00002 0.00003 2.62820 R18 2.04691 -0.00000 0.00000 0.00000 0.00001 2.04692 R19 2.62833 -0.00001 0.00000 -0.00001 -0.00001 2.62832 R20 2.04714 -0.00001 0.00000 -0.00003 -0.00003 2.04711 R21 2.62561 -0.00001 0.00000 -0.00005 -0.00004 2.62556 R22 2.04688 0.00001 0.00000 0.00003 0.00003 2.04691 R23 2.04262 -0.00000 0.00002 -0.00002 0.00000 2.04262 A1 2.08659 0.00002 0.00000 0.00006 0.00006 2.08666 A2 2.09420 0.00001 -0.00001 0.00003 0.00002 2.09422 A3 2.10230 -0.00002 0.00001 -0.00009 -0.00008 2.10222 A4 2.09020 0.00003 0.00000 0.00005 0.00005 2.09026 A5 2.10221 -0.00003 0.00001 -0.00012 -0.00010 2.10211 A6 2.09077 0.00000 -0.00002 0.00007 0.00005 2.09082 A7 2.15826 0.00003 -0.00003 0.00020 0.00016 2.15842 A8 2.15822 -0.00002 -0.00002 -0.00016 -0.00017 2.15805 A9 1.96667 -0.00001 0.00005 -0.00005 -0.00000 1.96667 A10 2.18465 -0.00001 -0.00002 -0.00006 -0.00008 2.18457 A11 1.88838 -0.00001 -0.00003 -0.00006 -0.00008 1.88830 A12 2.21015 0.00002 0.00005 0.00012 0.00016 2.21031 A13 1.84056 0.00004 0.00000 0.00019 0.00019 1.84075 A14 1.89041 -0.00001 0.00000 0.00018 0.00018 1.89059 A15 1.89322 -0.00001 0.00001 -0.00013 -0.00012 1.89310 A16 1.98371 -0.00001 0.00007 0.00012 0.00019 1.98390 A17 1.98385 -0.00001 -0.00008 -0.00020 -0.00028 1.98357 A18 1.86874 0.00000 -0.00000 -0.00014 -0.00015 1.86859 A19 1.84091 -0.00002 -0.00000 -0.00013 -0.00013 1.84078 A20 1.98351 0.00001 0.00008 -0.00007 0.00001 1.98352 A21 1.98400 -0.00000 -0.00009 0.00013 0.00004 1.98404 A22 1.89340 -0.00000 -0.00000 -0.00020 -0.00020 1.89320 A23 1.89026 0.00002 0.00001 0.00024 0.00025 1.89051 A24 1.86843 -0.00000 0.00000 0.00003 0.00003 1.86846 A25 1.88821 0.00000 -0.00002 0.00006 0.00003 1.88825 A26 2.18460 0.00001 -0.00002 0.00008 0.00006 2.18466 A27 2.21037 -0.00002 0.00004 -0.00014 -0.00009 2.21028 A28 2.10037 0.00000 -0.00002 0.00004 0.00002 2.10039 A29 2.08500 0.00001 0.00002 0.00006 0.00007 2.08507 A30 2.09782 -0.00002 -0.00000 -0.00009 -0.00010 2.09772 A31 2.09028 -0.00002 0.00002 -0.00011 -0.00010 2.09018 A32 2.09646 0.00001 -0.00001 0.00004 0.00003 2.09649 A33 2.09645 0.00001 -0.00001 0.00007 0.00006 2.09652 A34 2.10030 0.00002 -0.00002 0.00011 0.00009 2.10039 A35 2.09784 -0.00002 -0.00000 -0.00010 -0.00010 2.09774 A36 2.08505 -0.00000 0.00002 -0.00001 0.00001 2.08506 A37 2.08661 0.00001 0.00000 0.00002 0.00002 2.08663 A38 2.09437 -0.00000 -0.00002 -0.00001 -0.00003 2.09434 A39 2.10211 -0.00001 0.00002 -0.00001 0.00001 2.10212 D1 3.13660 0.00004 -0.00025 0.00015 -0.00010 3.13650 D2 -0.00122 -0.00004 0.00022 -0.00024 -0.00002 -0.00124 D3 0.00917 0.00004 -0.00028 -0.00005 -0.00034 0.00883 D4 -3.12865 -0.00003 0.00018 -0.00044 -0.00026 -3.12891 D5 0.00452 0.00002 -0.00007 0.00024 0.00017 0.00469 D6 -3.13749 0.00001 -0.00005 0.00001 -0.00005 -3.13754 D7 3.13189 0.00002 -0.00003 0.00044 0.00041 3.13229 D8 -0.01013 0.00001 -0.00002 0.00021 0.00019 -0.00993 D9 2.30383 -0.00020 0.00000 0.00000 0.00000 2.30383 D10 -0.84604 -0.00013 -0.00028 -0.00212 -0.00240 -0.84844 D11 -0.84150 -0.00012 -0.00047 0.00038 -0.00008 -0.84158 D12 2.29181 -0.00006 -0.00074 -0.00174 -0.00248 2.28933 D13 -0.00382 0.00003 -0.00024 0.00000 -0.00024 -0.00406 D14 -3.13078 0.00003 -0.00023 -0.00001 -0.00025 -3.13102 D15 3.14155 -0.00005 0.00023 -0.00039 -0.00016 3.14139 D16 0.01458 -0.00005 0.00024 -0.00040 -0.00016 0.01442 D17 -0.00348 0.00004 -0.00015 -0.00093 -0.00107 -0.00456 D18 3.13947 0.00004 -0.00014 -0.00094 -0.00108 3.13839 D19 -3.13761 -0.00002 0.00010 0.00099 0.00109 -3.13652 D20 0.00535 -0.00001 0.00012 0.00097 0.00109 0.00643 D21 -3.13458 -0.00004 0.00017 -0.00002 0.00014 -3.13443 D22 0.00602 -0.00005 0.00021 0.00002 0.00023 0.00625 D23 -0.00045 0.00002 -0.00009 -0.00193 -0.00202 -0.00247 D24 3.14015 0.00001 -0.00004 -0.00189 -0.00193 3.13821 D25 -0.00787 0.00001 -0.00010 0.00038 0.00029 -0.00758 D26 2.12160 0.00001 -0.00001 0.00072 0.00071 2.12231 D27 -2.13900 0.00000 -0.00001 0.00058 0.00057 -2.13843 D28 3.13511 0.00001 -0.00008 0.00037 0.00028 3.13539 D29 -1.01861 0.00001 0.00000 0.00071 0.00071 -1.01790 D30 1.00398 0.00000 0.00001 0.00056 0.00057 1.00455 D31 0.00738 0.00000 0.00005 -0.00145 -0.00140 0.00598 D32 2.07923 -0.00001 0.00009 -0.00182 -0.00173 2.07750 D33 -2.06090 -0.00000 0.00008 -0.00173 -0.00165 -2.06254 D34 -2.06069 -0.00000 0.00000 -0.00186 -0.00185 -2.06255 D35 0.01116 -0.00001 0.00005 -0.00223 -0.00218 0.00898 D36 2.15421 -0.00001 0.00004 -0.00214 -0.00210 2.15212 D37 2.07898 0.00001 0.00001 -0.00160 -0.00158 2.07739 D38 -2.13236 0.00000 0.00006 -0.00197 -0.00191 -2.13427 D39 0.01070 0.00001 0.00005 -0.00188 -0.00183 0.00887 D40 -0.00453 -0.00001 0.00002 0.00205 0.00207 -0.00246 D41 3.13807 -0.00000 -0.00003 0.00201 0.00198 3.14006 D42 -2.13556 -0.00001 -0.00008 0.00232 0.00224 -2.13331 D43 1.00705 -0.00000 -0.00012 0.00228 0.00216 1.00921 D44 2.12539 -0.00002 -0.00008 0.00226 0.00218 2.12757 D45 -1.01519 -0.00001 -0.00013 0.00222 0.00209 -1.01310 D46 -0.00276 0.00001 -0.00006 0.00001 -0.00005 -0.00281 D47 3.13916 -0.00001 0.00001 -0.00010 -0.00010 3.13906 D48 3.13925 0.00002 -0.00008 0.00024 0.00016 3.13942 D49 -0.00201 0.00000 -0.00001 0.00013 0.00012 -0.00189 D50 -0.00234 -0.00001 0.00004 -0.00025 -0.00021 -0.00255 D51 3.14046 -0.00002 0.00007 -0.00033 -0.00026 3.14020 D52 3.13892 -0.00000 -0.00003 -0.00014 -0.00017 3.13876 D53 -0.00146 -0.00000 0.00001 -0.00022 -0.00021 -0.00167 D54 0.00560 -0.00000 0.00011 0.00025 0.00036 0.00596 D55 3.13250 -0.00000 0.00010 0.00026 0.00036 3.13286 D56 -3.13719 -0.00000 0.00008 0.00033 0.00040 -3.13679 D57 -0.01029 0.00000 0.00007 0.00034 0.00041 -0.00989 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004798 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-1.665129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340849 -1.086971 0.589357 2 6 0 0.002585 0.001122 1.387131 3 7 0 1.246024 -0.002202 2.096601 4 6 0 2.145708 1.077754 2.097264 5 8 0 1.984049 2.115584 1.508072 6 6 0 3.338594 0.701056 2.960551 7 6 0 3.040691 -0.707700 3.475504 8 6 0 1.693880 -1.081277 2.878226 9 8 0 1.099369 -2.116430 3.037339 10 1 0 3.775210 -1.451791 3.164230 11 1 0 2.963056 -0.769718 4.561827 12 1 0 4.238641 0.761906 2.347199 13 1 0 3.440243 1.444148 3.752700 14 6 0 -1.551447 -1.081902 -0.092503 15 6 0 -2.413790 0.003967 0.014914 16 6 0 -2.062565 1.088225 0.812089 17 6 0 -0.857165 1.090125 1.503033 18 1 0 -0.578947 1.935388 2.116623 19 1 0 -2.728296 1.938162 0.899769 20 1 0 -3.355706 0.005126 -0.520154 21 1 0 -1.818862 -1.930877 -0.709770 22 1 0 0.326780 -1.933697 0.513914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392241 0.000000 3 N 2.442677 1.431608 0.000000 4 C 3.625297 2.501280 1.405609 0.000000 5 O 4.062701 2.900306 2.318634 1.204314 0.000000 6 C 4.728414 3.754266 2.370618 1.519915 2.438314 7 C 4.461894 3.754174 2.370639 2.426600 3.599752 8 C 3.062527 2.501086 1.405673 2.339971 3.490192 9 O 3.021031 2.900026 2.318719 3.490183 4.585985 10 H 4.868778 4.416077 3.104500 3.192536 4.321722 11 H 5.176577 4.408774 3.100745 3.186736 4.313797 12 H 5.242144 4.409614 3.098776 2.131336 2.760392 13 H 5.541656 4.415398 3.106314 2.133198 2.758566 14 C 1.389428 2.403596 3.712651 4.809174 5.028468 15 C 2.411890 2.778822 4.210427 5.126229 5.101905 16 C 2.783054 2.403603 3.712919 4.400153 4.232605 17 C 2.416843 1.392311 2.443134 3.061129 3.020610 18 H 3.394684 2.147492 2.661799 2.856511 2.640407 19 H 3.866224 3.383394 4.581773 5.092172 4.754756 20 H 3.393089 3.862106 5.293711 6.186030 6.089393 21 H 2.141129 3.383383 4.581379 5.713940 5.979532 22 H 1.080910 2.147356 2.660937 3.858022 4.486822 6 7 8 9 10 6 C 0.000000 7 C 1.529221 0.000000 8 C 2.426639 1.519935 0.000000 9 O 3.599757 2.438286 1.204284 0.000000 10 H 2.206098 1.090908 2.133310 2.760067 0.000000 11 H 2.206420 1.090858 2.131289 2.758809 1.754450 12 H 1.090866 2.206332 3.186710 4.314643 2.404738 13 H 1.090879 2.206112 3.192532 4.320781 2.974048 14 C 6.034284 5.827387 4.399702 4.230010 6.254311 15 C 6.500202 6.498731 5.123403 5.096412 7.095149 16 C 5.825659 6.030120 4.804845 5.021890 6.787036 17 C 4.458713 4.723991 3.621322 4.057599 5.538935 18 H 4.193198 4.683401 3.853057 4.481259 5.615081 19 H 6.525673 6.849541 5.708498 5.971595 7.675621 20 H 7.577155 7.575440 6.182845 6.083128 8.157650 21 H 6.855485 6.529007 5.092630 4.753033 6.821366 22 H 4.690307 4.199929 2.861041 2.645366 4.375852 11 12 13 14 15 11 H 0.000000 12 H 2.979525 0.000000 13 H 2.404911 1.754516 0.000000 14 C 6.491610 6.548045 6.788482 0.000000 15 C 7.084030 7.090053 7.093297 1.390786 0.000000 16 C 6.539829 6.493708 6.249382 2.406030 1.390849 17 C 5.235392 5.175671 4.863543 2.783068 2.411912 18 H 5.083543 4.963806 4.367144 3.863941 3.393261 19 H 7.289361 7.212270 6.814261 3.389744 2.150115 20 H 8.145776 8.152823 8.155549 2.149387 1.083284 21 H 7.211433 7.299964 7.678712 1.083184 2.150053 22 H 4.968944 5.092138 5.620785 2.149659 3.393268 16 17 18 19 20 16 C 0.000000 17 C 1.389388 0.000000 18 H 2.149563 1.080910 0.000000 19 H 1.083180 2.141081 2.469908 0.000000 20 H 2.149462 3.393113 4.288227 2.479204 0.000000 21 H 3.389752 3.866240 4.947109 4.288024 2.479103 22 H 3.863922 3.394640 4.284721 4.947087 4.288244 21 22 21 H 0.000000 22 H 2.470058 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6181993 0.6081252 0.4783785 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9816077284 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.57D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000079 -0.000979 0.000010 Rot= 1.000000 0.000196 0.000013 0.000101 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893607944 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087588 0.000117281 -0.000158316 2 6 -0.000083221 -0.000180069 0.000166617 3 7 -0.000120539 0.000199288 0.000175050 4 6 0.000088045 -0.000070757 -0.000188789 5 8 0.000003673 -0.000011563 0.000007616 6 6 0.000006379 -0.000005477 -0.000007373 7 6 0.000006825 -0.000003544 0.000004181 8 6 -0.000005831 -0.000048984 0.000022956 9 8 -0.000000149 0.000019301 -0.000014447 10 1 -0.000004629 0.000002456 -0.000004303 11 1 -0.000001994 0.000008910 -0.000003122 12 1 0.000002618 0.000004027 0.000003186 13 1 0.000001097 0.000001339 0.000003691 14 6 0.000019891 -0.000021992 -0.000003200 15 6 -0.000008405 0.000013293 0.000006715 16 6 0.000000334 -0.000002136 -0.000002948 17 6 0.000011124 -0.000016658 -0.000006254 18 1 -0.000003071 0.000002961 0.000001573 19 1 -0.000002895 -0.000000822 -0.000000708 20 1 0.000001034 0.000003258 -0.000001286 21 1 -0.000002614 0.000000878 0.000002929 22 1 0.000004737 -0.000010989 -0.000003767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199288 RMS 0.000061899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199859 RMS 0.000029260 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 23 out of 61 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= -1.56D-07 DEPred=-1.67D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 9.23D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00577 0.00900 0.01835 0.01940 Eigenvalues --- 0.02019 0.02187 0.02224 0.02264 0.02296 Eigenvalues --- 0.02587 0.02745 0.02770 0.03516 0.03714 Eigenvalues --- 0.04810 0.05110 0.05537 0.08386 0.08609 Eigenvalues --- 0.08992 0.10389 0.14701 0.15066 0.15271 Eigenvalues --- 0.15899 0.15974 0.17960 0.19588 0.21259 Eigenvalues --- 0.21533 0.22162 0.23564 0.25049 0.25611 Eigenvalues --- 0.27247 0.28909 0.29226 0.30990 0.34578 Eigenvalues --- 0.34640 0.34665 0.34708 0.35241 0.35586 Eigenvalues --- 0.35612 0.35727 0.35925 0.36462 0.36694 Eigenvalues --- 0.39207 0.43015 0.44760 0.46860 0.47001 Eigenvalues --- 0.48089 0.49156 0.95747 1.008051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.44809480D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95714 0.04286 Iteration 1 RMS(Cart)= 0.00017829 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63095 -0.00001 -0.00000 -0.00001 -0.00001 2.63094 R2 2.62564 -0.00001 0.00000 -0.00002 -0.00002 2.62562 R3 2.04262 0.00001 0.00000 0.00003 0.00003 2.04265 R4 2.70535 -0.00002 0.00000 -0.00005 -0.00005 2.70529 R5 2.63109 -0.00001 -0.00000 -0.00002 -0.00002 2.63107 R6 2.65622 -0.00000 -0.00000 -0.00002 -0.00002 2.65619 R7 2.65634 0.00001 -0.00000 0.00008 0.00008 2.65641 R8 2.27582 -0.00001 0.00000 -0.00001 -0.00001 2.27581 R9 2.87222 0.00001 0.00001 0.00000 0.00001 2.87223 R10 2.88981 0.00001 -0.00000 0.00001 0.00001 2.88982 R11 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R12 2.06146 0.00000 -0.00000 0.00001 0.00001 2.06148 R13 2.87226 0.00000 -0.00000 0.00002 0.00001 2.87227 R14 2.06152 -0.00000 -0.00000 -0.00000 -0.00001 2.06151 R15 2.06142 -0.00000 0.00000 -0.00001 -0.00001 2.06141 R16 2.27577 -0.00002 0.00000 -0.00003 -0.00003 2.27574 R17 2.62820 0.00001 -0.00000 0.00003 0.00003 2.62824 R18 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R19 2.62832 -0.00001 0.00000 -0.00001 -0.00001 2.62831 R20 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R21 2.62556 0.00000 0.00000 -0.00000 -0.00000 2.62556 R22 2.04691 0.00000 -0.00000 0.00001 0.00001 2.04692 R23 2.04262 0.00000 -0.00000 0.00000 0.00000 2.04263 A1 2.08666 0.00001 -0.00000 0.00004 0.00003 2.08669 A2 2.09422 0.00000 -0.00000 0.00002 0.00002 2.09424 A3 2.10222 -0.00001 0.00000 -0.00006 -0.00005 2.10217 A4 2.09026 -0.00002 -0.00000 -0.00004 -0.00004 2.09021 A5 2.10211 0.00000 0.00000 -0.00002 -0.00002 2.10209 A6 2.09082 0.00002 -0.00000 0.00007 0.00006 2.09088 A7 2.15842 0.00001 -0.00001 0.00008 0.00007 2.15850 A8 2.15805 -0.00002 0.00001 -0.00010 -0.00009 2.15795 A9 1.96667 0.00001 0.00000 0.00002 0.00003 1.96670 A10 2.18457 0.00000 0.00000 0.00002 0.00002 2.18459 A11 1.88830 -0.00000 0.00000 -0.00002 -0.00001 1.88829 A12 2.21031 -0.00000 -0.00001 -0.00000 -0.00001 2.21030 A13 1.84075 0.00000 -0.00001 0.00002 0.00002 1.84077 A14 1.89059 0.00000 -0.00001 0.00004 0.00004 1.89063 A15 1.89310 0.00000 0.00001 -0.00001 -0.00000 1.89310 A16 1.98390 -0.00001 -0.00001 0.00005 0.00005 1.98395 A17 1.98357 0.00001 0.00001 -0.00007 -0.00006 1.98351 A18 1.86859 -0.00000 0.00001 -0.00004 -0.00004 1.86855 A19 1.84078 0.00001 0.00001 0.00000 0.00001 1.84079 A20 1.98352 -0.00001 -0.00000 0.00003 0.00003 1.98355 A21 1.98404 0.00000 -0.00000 -0.00007 -0.00008 1.98396 A22 1.89320 -0.00000 0.00001 -0.00004 -0.00003 1.89317 A23 1.89051 -0.00000 -0.00001 0.00003 0.00002 1.89053 A24 1.86846 0.00001 -0.00000 0.00005 0.00005 1.86851 A25 1.88825 -0.00001 -0.00000 -0.00003 -0.00003 1.88821 A26 2.18466 -0.00001 -0.00000 -0.00004 -0.00005 2.18461 A27 2.21028 0.00002 0.00000 0.00008 0.00008 2.21036 A28 2.10039 -0.00001 -0.00000 -0.00002 -0.00002 2.10037 A29 2.08507 0.00001 -0.00000 0.00004 0.00004 2.08511 A30 2.09772 0.00000 0.00000 -0.00002 -0.00002 2.09771 A31 2.09018 -0.00000 0.00000 -0.00001 -0.00001 2.09017 A32 2.09649 0.00000 -0.00000 0.00002 0.00001 2.09650 A33 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09651 A34 2.10039 0.00000 -0.00000 0.00001 0.00001 2.10040 A35 2.09774 -0.00000 0.00000 -0.00003 -0.00003 2.09771 A36 2.08506 0.00000 -0.00000 0.00002 0.00002 2.08508 A37 2.08663 0.00000 -0.00000 0.00001 0.00001 2.08664 A38 2.09434 0.00000 0.00000 0.00001 0.00001 2.09436 A39 2.10212 -0.00000 -0.00000 -0.00002 -0.00002 2.10210 D1 3.13650 0.00004 0.00000 -0.00001 -0.00001 3.13650 D2 -0.00124 -0.00004 0.00000 -0.00002 -0.00002 -0.00126 D3 0.00883 0.00004 0.00001 -0.00001 0.00001 0.00884 D4 -3.12891 -0.00003 0.00001 -0.00002 -0.00000 -3.12891 D5 0.00469 0.00001 -0.00001 0.00004 0.00003 0.00472 D6 -3.13754 0.00001 0.00000 0.00005 0.00005 -3.13748 D7 3.13229 0.00001 -0.00002 0.00004 0.00002 3.13231 D8 -0.00993 0.00001 -0.00001 0.00005 0.00004 -0.00989 D9 2.30383 -0.00020 -0.00000 0.00000 0.00000 2.30383 D10 -0.84844 -0.00012 0.00010 0.00020 0.00030 -0.84813 D11 -0.84158 -0.00013 0.00000 0.00001 0.00001 -0.84157 D12 2.28933 -0.00004 0.00011 0.00021 0.00031 2.28965 D13 -0.00406 0.00003 0.00001 -0.00002 -0.00001 -0.00407 D14 -3.13102 0.00003 0.00001 -0.00004 -0.00003 -3.13105 D15 3.14139 -0.00004 0.00001 -0.00003 -0.00003 3.14136 D16 0.01442 -0.00005 0.00001 -0.00005 -0.00004 0.01438 D17 -0.00456 0.00005 0.00005 0.00014 0.00019 -0.00436 D18 3.13839 0.00005 0.00005 0.00016 0.00021 3.13860 D19 -3.13652 -0.00003 -0.00005 -0.00003 -0.00008 -3.13659 D20 0.00643 -0.00003 -0.00005 -0.00002 -0.00006 0.00637 D21 -3.13443 -0.00004 -0.00001 -0.00018 -0.00019 -3.13462 D22 0.00625 -0.00005 -0.00001 -0.00012 -0.00013 0.00612 D23 -0.00247 0.00003 0.00009 -0.00000 0.00008 -0.00239 D24 3.13821 0.00003 0.00008 0.00006 0.00014 3.13836 D25 -0.00758 0.00002 -0.00001 0.00003 0.00002 -0.00757 D26 2.12231 0.00001 -0.00003 0.00013 0.00010 2.12241 D27 -2.13843 0.00001 -0.00002 0.00010 0.00008 -2.13835 D28 3.13539 0.00001 -0.00001 0.00004 0.00003 3.13542 D29 -1.01790 0.00001 -0.00003 0.00015 0.00012 -1.01778 D30 1.00455 0.00000 -0.00002 0.00012 0.00009 1.00464 D31 0.00598 0.00000 0.00006 -0.00003 0.00003 0.00601 D32 2.07750 -0.00001 0.00007 -0.00006 0.00001 2.07751 D33 -2.06254 -0.00000 0.00007 -0.00003 0.00004 -2.06250 D34 -2.06255 0.00000 0.00008 -0.00013 -0.00005 -2.06260 D35 0.00898 -0.00000 0.00009 -0.00016 -0.00007 0.00891 D36 2.15212 -0.00000 0.00009 -0.00013 -0.00004 2.15208 D37 2.07739 0.00001 0.00007 -0.00006 0.00001 2.07740 D38 -2.13427 -0.00000 0.00008 -0.00009 -0.00001 -2.13428 D39 0.00887 0.00000 0.00008 -0.00006 0.00002 0.00889 D40 -0.00246 -0.00002 -0.00009 0.00002 -0.00007 -0.00253 D41 3.14006 -0.00002 -0.00009 -0.00004 -0.00013 3.13993 D42 -2.13331 -0.00001 -0.00010 0.00001 -0.00009 -2.13340 D43 1.00921 -0.00000 -0.00009 -0.00006 -0.00015 1.00906 D44 2.12757 -0.00001 -0.00009 -0.00005 -0.00014 2.12742 D45 -1.01310 -0.00001 -0.00009 -0.00011 -0.00020 -1.01330 D46 -0.00281 0.00001 0.00000 -0.00002 -0.00001 -0.00283 D47 3.13906 -0.00000 0.00000 -0.00007 -0.00006 3.13900 D48 3.13942 0.00001 -0.00001 -0.00003 -0.00003 3.13938 D49 -0.00189 0.00000 -0.00001 -0.00008 -0.00008 -0.00197 D50 -0.00255 -0.00001 0.00001 -0.00003 -0.00002 -0.00257 D51 3.14020 -0.00001 0.00001 -0.00001 -0.00000 3.14020 D52 3.13876 0.00000 0.00001 0.00002 0.00003 3.13879 D53 -0.00167 -0.00000 0.00001 0.00003 0.00004 -0.00163 D54 0.00596 -0.00001 -0.00002 0.00005 0.00003 0.00599 D55 3.13286 -0.00001 -0.00002 0.00006 0.00005 3.13291 D56 -3.13679 -0.00001 -0.00002 0.00003 0.00002 -3.13677 D57 -0.00989 -0.00000 -0.00002 0.00005 0.00003 -0.00986 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.057510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3922 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0809 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4316 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4057 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2043 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5199 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5292 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5199 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3908 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5566 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.9901 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.4485 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7628 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.4419 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7949 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6685 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6471 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.6819 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.1667 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.1916 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.6417 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4674 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3227 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4666 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6692 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6501 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0623 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4688 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6471 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.677 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4723 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3182 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0549 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.1885 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.1717 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.6397 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.3434 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.4658 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1908 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.7585 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.1199 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.1216 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3435 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1915 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.465 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.555 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.997 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.4426 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.7084 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) -0.071 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 0.5061 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) -179.2733 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.2686 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.7676 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.4671 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.5691 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 131.9999 -DE/DX = -0.0002 ! ! D10 D(1,2,3,8) -48.6118 -DE/DX = -0.0001 ! ! D11 D(17,2,3,4) -48.2192 -DE/DX = -0.0001 ! ! D12 D(17,2,3,8) 131.1691 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) -0.2325 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) -179.3945 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) 179.9882 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) 0.8262 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.261 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 179.8168 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -179.7091 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 0.3686 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.5898 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.3581 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.1416 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.8063 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) -0.4345 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 121.5995 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.5229 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.6447 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.3213 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.5563 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.3425 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.0322 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.1751 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.1753 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.5144 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.3071 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.0259 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.2845 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.5083 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.1411 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.912 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.2299 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.8232 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.9006 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.0463 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1612 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.8551 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.8753 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.1084 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1461 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.9204 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8376 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0959 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.3412 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.4994 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.7248 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.5666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01726641 RMS(Int)= 0.00736929 Iteration 2 RMS(Cart)= 0.00015580 RMS(Int)= 0.00736859 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00736859 Iteration 1 RMS(Cart)= 0.01017692 RMS(Int)= 0.00434130 Iteration 2 RMS(Cart)= 0.00599763 RMS(Int)= 0.00483818 Iteration 3 RMS(Cart)= 0.00353391 RMS(Int)= 0.00551055 Iteration 4 RMS(Cart)= 0.00208204 RMS(Int)= 0.00599566 Iteration 5 RMS(Cart)= 0.00122659 RMS(Int)= 0.00630481 Iteration 6 RMS(Cart)= 0.00072260 RMS(Int)= 0.00649379 Iteration 7 RMS(Cart)= 0.00042568 RMS(Int)= 0.00660728 Iteration 8 RMS(Cart)= 0.00025076 RMS(Int)= 0.00667485 Iteration 9 RMS(Cart)= 0.00014772 RMS(Int)= 0.00671488 Iteration 10 RMS(Cart)= 0.00008702 RMS(Int)= 0.00673855 Iteration 11 RMS(Cart)= 0.00005126 RMS(Int)= 0.00675252 Iteration 12 RMS(Cart)= 0.00003020 RMS(Int)= 0.00676076 Iteration 13 RMS(Cart)= 0.00001779 RMS(Int)= 0.00676561 Iteration 14 RMS(Cart)= 0.00001048 RMS(Int)= 0.00676848 Iteration 15 RMS(Cart)= 0.00000617 RMS(Int)= 0.00677016 Iteration 16 RMS(Cart)= 0.00000364 RMS(Int)= 0.00677116 Iteration 17 RMS(Cart)= 0.00000214 RMS(Int)= 0.00677174 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00677209 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00677229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355003 -1.103308 0.602541 2 6 0 0.021103 0.006367 1.354903 3 7 0 1.264234 -0.004614 2.064782 4 6 0 2.139920 1.093806 2.119902 5 8 0 1.966610 2.147526 1.563013 6 6 0 3.325970 0.712617 2.990576 7 6 0 3.043912 -0.714654 3.461408 8 6 0 1.712604 -1.093096 2.833243 9 8 0 1.129905 -2.139439 2.959775 10 1 0 3.793867 -1.441190 3.145439 11 1 0 2.949503 -0.802651 4.544639 12 1 0 4.234422 0.811108 2.394619 13 1 0 3.399984 1.431260 3.808063 14 6 0 -1.576344 -1.100932 -0.059901 15 6 0 -2.421377 0.000088 0.028506 16 6 0 -2.043742 1.100474 0.790698 17 6 0 -0.827323 1.105222 1.462088 18 1 0 -0.530810 1.961128 2.051976 19 1 0 -2.698339 1.960031 0.868018 20 1 0 -3.372260 -0.001341 -0.490487 21 1 0 -1.866749 -1.964896 -0.645283 22 1 0 0.297115 -1.963506 0.545398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392438 0.000000 3 N 2.442787 1.431582 0.000000 4 C 3.654359 2.501426 1.405842 0.000000 5 O 4.108567 2.900495 2.318796 1.204362 0.000000 6 C 4.748669 3.754512 2.371132 1.519899 2.438188 7 C 4.458340 3.754279 2.371069 2.426389 3.599521 8 C 3.041568 2.501097 1.405831 2.339657 3.489934 9 O 2.972385 2.899921 2.318735 3.489898 4.585749 10 H 4.877870 4.419863 3.103322 3.195852 4.326872 11 H 5.152698 4.405049 3.102690 3.182974 4.308099 12 H 5.285769 4.413692 3.097775 2.131273 2.760535 13 H 5.549714 4.411933 3.108406 2.133429 2.758232 14 C 1.389427 2.404083 3.712826 4.835187 5.073347 15 C 2.411825 2.779402 4.210721 5.135717 5.120609 16 C 2.782786 2.403951 3.713114 4.389744 4.216125 17 C 2.416509 1.392407 2.443274 3.039306 2.983730 18 H 3.394487 2.147465 2.662046 2.808854 2.551654 19 H 3.865973 3.383669 4.581928 5.072110 4.720161 20 H 3.393063 3.862697 5.294005 6.196580 6.110485 21 H 2.141208 3.383874 4.581507 5.749374 6.040134 22 H 1.080955 2.147529 2.661034 3.901557 4.552290 6 7 8 9 10 6 C 0.000000 7 C 1.529163 0.000000 8 C 2.426582 1.519931 0.000000 9 O 3.599704 2.438251 1.204318 0.000000 10 H 2.209478 1.090928 2.133141 2.760202 0.000000 11 H 2.202925 1.090893 2.131468 2.758575 1.754550 12 H 1.090940 2.209819 3.190290 4.320087 2.414677 13 H 1.090968 2.202703 3.189027 4.315407 2.974085 14 C 6.052028 5.821991 4.380356 4.185776 6.263317 15 C 6.504887 6.493462 5.113844 5.077550 7.100831 16 C 5.815815 6.025910 4.805609 5.027322 6.788412 17 C 4.443000 4.721830 3.628209 4.074510 5.538346 18 H 4.161070 4.682407 3.869311 4.516273 5.610192 19 H 6.507963 6.844928 5.713153 5.986364 7.674873 20 H 7.582467 7.569250 6.172111 6.061786 8.163730 21 H 6.881342 6.522468 5.066749 4.691145 6.832745 22 H 4.723821 4.196145 2.827624 2.560021 4.388655 11 12 13 14 15 11 H 0.000000 12 H 2.979567 0.000000 13 H 2.394961 1.754622 0.000000 14 C 6.463285 6.591325 6.792420 0.000000 15 C 7.063016 7.110267 7.086716 1.390735 0.000000 16 C 6.530425 6.486265 6.232821 2.405861 1.390824 17 C 5.235123 5.155325 4.845618 2.782912 2.411947 18 H 5.095529 4.913999 4.337711 3.863855 3.393280 19 H 7.283410 7.191224 6.790655 3.389602 2.150085 20 H 8.121531 8.175911 8.148199 2.149376 1.083298 21 H 7.175122 7.360128 7.687953 1.083254 2.150062 22 H 4.937274 5.159504 5.638901 2.149481 3.393093 16 17 18 19 20 16 C 0.000000 17 C 1.389411 0.000000 18 H 2.149537 1.080954 0.000000 19 H 1.083196 2.141102 2.469805 0.000000 20 H 2.149509 3.393190 4.288268 2.479251 0.000000 21 H 3.389669 3.866141 4.947080 4.287968 2.479127 22 H 3.863645 3.394374 4.284622 4.946814 4.288060 21 22 21 H 0.000000 22 H 2.469824 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6182042 0.6120176 0.4760208 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.3220854145 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.71D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004814 0.031030 -0.010673 Rot= 0.999980 -0.005550 -0.000257 -0.002899 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893426226 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000948390 0.000079051 -0.001503719 2 6 -0.001293050 -0.001886650 0.002628595 3 7 -0.000598657 0.001348491 0.000202672 4 6 0.000571676 -0.000755612 -0.000520917 5 8 0.000332766 0.000203221 0.000049607 6 6 -0.000110337 0.000110404 0.000142816 7 6 -0.000134148 0.000099495 0.000143742 8 6 0.000352399 -0.000173296 -0.000353570 9 8 0.000291870 -0.000102890 0.000485784 10 1 0.000135741 0.000245692 -0.000130538 11 1 -0.000073775 -0.000308032 -0.000038941 12 1 0.000011940 -0.000306600 0.000072127 13 1 0.000040152 0.000202644 -0.000222458 14 6 0.000022267 0.000267467 -0.000036318 15 6 -0.000241406 -0.000129067 0.000003129 16 6 0.000195278 -0.000133546 -0.000023460 17 6 -0.000041600 0.001082420 -0.000537685 18 1 -0.000206579 -0.000157881 -0.000317598 19 1 0.000014632 -0.000005548 0.000054219 20 1 0.000004291 0.000022107 -0.000035580 21 1 0.000045269 0.000022642 0.000059923 22 1 -0.000267121 0.000275485 -0.000121829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628595 RMS 0.000576717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248196 RMS 0.000288575 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00579 0.00904 0.01838 0.01940 Eigenvalues --- 0.02018 0.02187 0.02224 0.02264 0.02296 Eigenvalues --- 0.02587 0.02746 0.02770 0.03517 0.03715 Eigenvalues --- 0.04809 0.05111 0.05536 0.08387 0.08607 Eigenvalues --- 0.08992 0.10389 0.14701 0.15066 0.15269 Eigenvalues --- 0.15899 0.15974 0.17912 0.19581 0.21258 Eigenvalues --- 0.21525 0.22162 0.23562 0.25045 0.25603 Eigenvalues --- 0.27225 0.28909 0.29222 0.30985 0.34578 Eigenvalues --- 0.34639 0.34665 0.34708 0.35238 0.35586 Eigenvalues --- 0.35612 0.35726 0.35924 0.36461 0.36691 Eigenvalues --- 0.39208 0.43012 0.44758 0.46856 0.47000 Eigenvalues --- 0.48087 0.49149 0.95747 1.008051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.02051887D-05 EMin= 6.31553443D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01518825 RMS(Int)= 0.00009729 Iteration 2 RMS(Cart)= 0.00015343 RMS(Int)= 0.00001783 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001783 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000169 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 0.00035 0.00000 0.00131 0.00132 2.63264 R2 2.62564 0.00004 0.00000 -0.00003 -0.00003 2.62561 R3 2.04271 -0.00037 0.00000 -0.00125 -0.00125 2.04146 R4 2.70530 0.00062 0.00000 0.00108 0.00108 2.70637 R5 2.63127 0.00073 0.00000 0.00172 0.00173 2.63299 R6 2.65666 0.00033 0.00000 0.00132 0.00132 2.65798 R7 2.65663 0.00069 0.00000 0.00189 0.00189 2.65853 R8 2.27591 0.00011 0.00000 0.00022 0.00022 2.27614 R9 2.87219 -0.00015 0.00000 -0.00088 -0.00089 2.87131 R10 2.88970 -0.00031 0.00000 -0.00150 -0.00150 2.88819 R11 2.06158 -0.00006 0.00000 -0.00020 -0.00020 2.06138 R12 2.06163 -0.00003 0.00000 -0.00011 -0.00011 2.06152 R13 2.87225 -0.00013 0.00000 -0.00096 -0.00096 2.87129 R14 2.06156 -0.00003 0.00000 0.00013 0.00013 2.06169 R15 2.06149 -0.00001 0.00000 -0.00020 -0.00020 2.06129 R16 2.27583 -0.00000 0.00000 0.00010 0.00010 2.27594 R17 2.62811 -0.00009 0.00000 -0.00034 -0.00035 2.62775 R18 2.04705 -0.00006 0.00000 -0.00009 -0.00009 2.04697 R19 2.62828 -0.00003 0.00000 -0.00018 -0.00019 2.62809 R20 2.04714 0.00001 0.00000 -0.00001 -0.00001 2.04712 R21 2.62561 -0.00008 0.00000 -0.00013 -0.00013 2.62548 R22 2.04694 -0.00001 0.00000 0.00001 0.00001 2.04696 R23 2.04271 -0.00036 0.00000 -0.00124 -0.00124 2.04146 A1 2.08711 0.00001 0.00000 0.00006 0.00008 2.08719 A2 2.09415 0.00012 0.00000 0.00107 0.00106 2.09521 A3 2.10186 -0.00013 0.00000 -0.00114 -0.00115 2.10072 A4 2.09020 -0.00004 0.00000 0.00021 0.00009 2.09029 A5 2.10126 -0.00031 0.00000 -0.00103 -0.00111 2.10014 A6 2.09093 0.00039 0.00000 0.00183 0.00171 2.09264 A7 2.15837 0.00032 0.00000 0.00233 0.00232 2.16069 A8 2.15789 0.00029 0.00000 0.00105 0.00103 2.15893 A9 1.96585 -0.00059 0.00000 -0.00301 -0.00302 1.96283 A10 2.18442 0.00028 0.00000 0.00167 0.00167 2.18609 A11 1.88870 0.00030 0.00000 0.00158 0.00157 1.89027 A12 2.21006 -0.00057 0.00000 -0.00324 -0.00324 2.20682 A13 1.84059 0.00005 0.00000 0.00008 0.00007 1.84066 A14 1.89045 0.00015 0.00000 0.00011 0.00011 1.89056 A15 1.89334 -0.00017 0.00000 -0.00102 -0.00102 1.89232 A16 1.98894 -0.00034 0.00000 -0.00407 -0.00407 1.98487 A17 1.97863 0.00031 0.00000 0.00471 0.00472 1.98335 A18 1.86855 0.00001 0.00000 0.00011 0.00011 1.86866 A19 1.84077 0.00009 0.00000 0.00003 0.00002 1.84079 A20 1.98846 -0.00032 0.00000 -0.00541 -0.00541 1.98305 A21 1.97903 0.00028 0.00000 0.00624 0.00624 1.98528 A22 1.89295 0.00011 0.00000 -0.00024 -0.00025 1.89270 A23 1.89072 -0.00018 0.00000 -0.00051 -0.00051 1.89021 A24 1.86855 0.00001 0.00000 -0.00015 -0.00015 1.86840 A25 1.88861 0.00017 0.00000 0.00144 0.00144 1.89004 A26 2.18440 0.00052 0.00000 0.00190 0.00190 2.18630 A27 2.21018 -0.00070 0.00000 -0.00333 -0.00334 2.20684 A28 2.10036 0.00022 0.00000 0.00119 0.00119 2.10155 A29 2.08511 -0.00016 0.00000 -0.00140 -0.00140 2.08371 A30 2.09772 -0.00007 0.00000 0.00021 0.00021 2.09793 A31 2.09003 -0.00011 0.00000 -0.00118 -0.00120 2.08883 A32 2.09653 0.00006 0.00000 0.00066 0.00066 2.09719 A33 2.09661 0.00005 0.00000 0.00055 0.00055 2.09716 A34 2.10044 0.00019 0.00000 0.00126 0.00125 2.10170 A35 2.09770 -0.00005 0.00000 0.00015 0.00016 2.09786 A36 2.08503 -0.00013 0.00000 -0.00141 -0.00141 2.08363 A37 2.08698 0.00001 0.00000 -0.00005 -0.00004 2.08694 A38 2.09410 0.00018 0.00000 0.00160 0.00160 2.09569 A39 2.10198 -0.00019 0.00000 -0.00153 -0.00154 2.10044 D1 3.11574 0.00048 0.00000 0.01418 0.01416 3.12991 D2 0.01712 -0.00046 0.00000 -0.01288 -0.01287 0.00426 D3 -0.01437 0.00050 0.00000 0.01528 0.01526 0.00089 D4 -3.11299 -0.00044 0.00000 -0.01178 -0.01177 -3.12476 D5 -0.00257 0.00014 0.00000 0.00386 0.00386 0.00129 D6 3.14080 0.00011 0.00000 0.00272 0.00272 -3.13966 D7 3.12749 0.00012 0.00000 0.00278 0.00277 3.13027 D8 -0.01232 0.00010 0.00000 0.00164 0.00164 -0.01068 D9 2.40855 -0.00125 0.00000 0.00000 0.00000 2.40855 D10 -0.78651 -0.00072 0.00000 0.00899 0.00900 -0.77751 D11 -0.77576 -0.00033 0.00000 0.02683 0.02684 -0.74891 D12 2.31237 0.00020 0.00000 0.03582 0.03584 2.34821 D13 -0.02246 0.00049 0.00000 0.01421 0.01421 -0.00825 D14 3.13620 0.00044 0.00000 0.01303 0.01302 -3.13396 D15 -3.12106 -0.00044 0.00000 -0.01282 -0.01282 -3.13388 D16 0.03760 -0.00049 0.00000 -0.01400 -0.01400 0.02360 D17 -0.02893 0.00018 0.00000 0.00301 0.00300 -0.02593 D18 3.11641 0.00021 0.00000 0.00284 0.00283 3.11925 D19 -3.12230 -0.00032 0.00000 -0.00520 -0.00519 -3.12749 D20 0.02304 -0.00029 0.00000 -0.00537 -0.00536 0.01769 D21 -3.11244 -0.00021 0.00000 -0.00770 -0.00769 -3.12013 D22 0.03068 -0.00029 0.00000 -0.01084 -0.01083 0.01985 D23 -0.01906 0.00029 0.00000 0.00054 0.00054 -0.01852 D24 3.12406 0.00021 0.00000 -0.00259 -0.00261 3.12146 D25 -0.01716 0.00015 0.00000 0.00778 0.00778 -0.00938 D26 2.11852 -0.00014 0.00000 0.00307 0.00307 2.12159 D27 -2.14221 -0.00014 0.00000 0.00271 0.00271 -2.13950 D28 3.12825 0.00018 0.00000 0.00760 0.00760 3.13585 D29 -1.01925 -0.00011 0.00000 0.00288 0.00288 -1.01637 D30 1.00320 -0.00011 0.00000 0.00253 0.00253 1.00573 D31 0.00601 0.00001 0.00000 -0.00727 -0.00727 -0.00126 D32 2.07998 0.00003 0.00000 -0.01059 -0.01058 2.06940 D33 -2.06001 0.00002 0.00000 -0.01009 -0.01010 -2.07011 D34 -2.06504 -0.00002 0.00000 -0.00519 -0.00519 -2.07023 D35 0.00894 0.00000 0.00000 -0.00850 -0.00850 0.00044 D36 2.15213 -0.00000 0.00000 -0.00801 -0.00801 2.14411 D37 2.07489 -0.00001 0.00000 -0.00587 -0.00587 2.06902 D38 -2.13432 0.00001 0.00000 -0.00918 -0.00918 -2.14350 D39 0.00887 0.00001 0.00000 -0.00869 -0.00870 0.00018 D40 0.00706 -0.00017 0.00000 0.00444 0.00444 0.01150 D41 -3.13609 -0.00008 0.00000 0.00764 0.00764 -3.12845 D42 -2.12950 0.00009 0.00000 0.01096 0.01096 -2.11854 D43 1.01053 0.00018 0.00000 0.01416 0.01416 1.02469 D44 2.13130 0.00012 0.00000 0.01154 0.01154 2.14284 D45 -1.01186 0.00020 0.00000 0.01474 0.01474 -0.99712 D46 -0.00651 0.00015 0.00000 0.00372 0.00372 -0.00279 D47 3.14021 -0.00002 0.00000 -0.00025 -0.00025 3.13995 D48 3.13330 0.00017 0.00000 0.00486 0.00486 3.13816 D49 -0.00317 0.00000 0.00000 0.00089 0.00089 -0.00229 D50 0.00111 -0.00012 0.00000 -0.00237 -0.00237 -0.00126 D51 -3.13690 -0.00017 0.00000 -0.00433 -0.00434 -3.14124 D52 3.13758 0.00005 0.00000 0.00160 0.00160 3.13918 D53 -0.00043 0.00000 0.00000 -0.00036 -0.00036 -0.00079 D54 0.01328 -0.00019 0.00000 -0.00654 -0.00654 0.00674 D55 3.13773 -0.00014 0.00000 -0.00532 -0.00532 3.13241 D56 -3.13187 -0.00015 0.00000 -0.00458 -0.00458 -3.13645 D57 -0.00742 -0.00009 0.00000 -0.00336 -0.00337 -0.01079 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.057410 0.001800 NO RMS Displacement 0.015176 0.001200 NO Predicted change in Energy=-4.533257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363820 -1.108494 0.617996 2 6 0 0.010778 0.001807 1.371475 3 7 0 1.256994 -0.005427 2.077130 4 6 0 2.130892 1.095273 2.133016 5 8 0 1.954016 2.152037 1.582799 6 6 0 3.322777 0.715002 2.995264 7 6 0 3.054069 -0.718379 3.452560 8 6 0 1.718890 -1.097453 2.834300 9 8 0 1.143066 -2.147351 2.963352 10 1 0 3.806069 -1.433127 3.115059 11 1 0 2.973264 -0.826285 4.534986 12 1 0 4.227778 0.822044 2.395730 13 1 0 3.396273 1.429550 3.816303 14 6 0 -1.580013 -1.103038 -0.053801 15 6 0 -2.420645 0.002098 0.021273 16 6 0 -2.040840 1.106174 0.776839 17 6 0 -0.829245 1.110153 1.456760 18 1 0 -0.531520 1.971751 2.036457 19 1 0 -2.689351 1.971388 0.841399 20 1 0 -3.367303 0.002617 -0.505374 21 1 0 -1.868867 -1.968769 -0.637251 22 1 0 0.283941 -1.971572 0.567647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393134 0.000000 3 N 2.443945 1.432151 0.000000 4 C 3.657248 2.504096 1.406542 0.000000 5 O 4.115127 2.905912 2.320529 1.204481 0.000000 6 C 4.750531 3.756951 2.372646 1.519430 2.435905 7 C 4.457455 3.756488 2.372675 2.425445 3.597973 8 C 3.041350 2.503173 1.406831 2.338715 3.490089 9 O 2.975000 2.904312 2.320820 3.489967 4.587843 10 H 4.871210 4.416260 3.100549 3.188013 4.316401 11 H 5.153502 4.412466 3.108125 3.189268 4.315631 12 H 5.288675 4.416444 3.100286 2.130869 2.756761 13 H 5.550597 4.413299 3.108117 2.132225 2.755110 14 C 1.389413 2.404727 3.714058 4.835862 5.075760 15 C 2.412472 2.781162 4.213269 5.135269 5.118424 16 C 2.782514 2.404653 3.715122 4.386649 4.207408 17 C 2.417135 1.393321 2.445766 3.036438 2.974551 18 H 3.395301 2.148713 2.666397 2.804635 2.533022 19 H 3.865705 3.383921 4.583500 5.066616 4.705653 20 H 3.393735 3.864453 5.296557 6.195575 6.107120 21 H 2.140301 3.383965 4.581876 5.749853 6.043518 22 H 1.080294 2.148252 2.662912 3.907320 4.563315 6 7 8 9 10 6 C 0.000000 7 C 1.528367 0.000000 8 C 2.425563 1.519423 0.000000 9 O 3.597948 2.435820 1.204373 0.000000 10 H 2.205080 1.090997 2.132562 2.761289 0.000000 11 H 2.206461 1.090789 2.130567 2.750431 1.754427 12 H 1.090837 2.206215 3.189253 4.319138 2.404385 13 H 1.090910 2.205223 3.188053 4.312619 2.975666 14 C 6.053051 5.823852 4.384510 4.196304 6.257836 15 C 6.506901 6.501178 5.124245 5.096665 7.099531 16 C 5.817458 6.037100 4.819200 5.050102 6.789821 17 C 4.445495 4.733590 3.641995 4.095261 5.541152 18 H 4.165854 4.700915 3.888562 4.542068 5.618830 19 H 6.508711 6.858563 5.729051 6.012829 7.677938 20 H 7.584137 7.577539 6.183279 6.082586 8.162485 21 H 6.881204 6.521145 5.067826 4.697657 6.824342 22 H 4.727106 4.191280 2.821503 2.551156 4.380024 11 12 13 14 15 11 H 0.000000 12 H 2.977786 0.000000 13 H 2.405043 1.754563 0.000000 14 C 6.470386 6.590644 6.793757 0.000000 15 C 7.081954 7.107172 7.090586 1.390548 0.000000 16 C 6.557386 6.480518 6.237396 2.404775 1.390725 17 C 5.261591 5.151520 4.850202 2.782744 2.412668 18 H 5.133728 4.909361 4.346193 3.863010 3.392535 19 H 7.316745 7.182173 6.795473 3.388821 2.150096 20 H 8.142180 8.171482 8.152238 2.149603 1.083291 21 H 7.176596 7.359123 7.687939 1.083209 2.149983 22 H 4.927871 5.167207 5.639858 2.148226 3.392445 16 17 18 19 20 16 C 0.000000 17 C 1.389342 0.000000 18 H 2.148001 1.080296 0.000000 19 H 1.083203 2.140184 2.466657 0.000000 20 H 2.149747 3.393869 4.287198 2.479814 0.000000 21 H 3.388879 3.865936 4.946202 4.287708 2.479730 22 H 3.862757 3.395105 4.286278 4.945942 4.287235 21 22 21 H 0.000000 22 H 2.467057 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6177845 0.6118146 0.4746211 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0857112115 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.001373 0.003296 0.006690 Rot= 0.999999 -0.000896 0.000178 -0.000699 Ang= -0.13 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893470768 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427022 0.000461889 -0.000702820 2 6 -0.000384651 -0.000707021 0.000711917 3 7 -0.000497382 0.000761844 0.000813938 4 6 0.000431677 -0.000312122 -0.000803524 5 8 0.000019247 -0.000024822 0.000004424 6 6 0.000004172 -0.000018388 -0.000023721 7 6 0.000033165 0.000006480 0.000005582 8 6 -0.000044773 -0.000159592 0.000072278 9 8 0.000007325 0.000067676 -0.000039569 10 1 -0.000010399 -0.000002886 -0.000008036 11 1 -0.000000708 0.000017018 -0.000005537 12 1 0.000013155 0.000014377 0.000010662 13 1 0.000003758 -0.000000772 0.000009645 14 6 0.000050924 -0.000039187 -0.000003969 15 6 -0.000057848 0.000029572 0.000003429 16 6 0.000035543 -0.000028295 -0.000002106 17 6 -0.000006654 -0.000036027 -0.000021433 18 1 -0.000021234 -0.000009959 -0.000002062 19 1 -0.000012019 -0.000000814 -0.000009572 20 1 0.000004657 0.000002606 -0.000002296 21 1 -0.000017586 0.000006435 0.000003104 22 1 0.000022611 -0.000028012 -0.000010334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813938 RMS 0.000261752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896820 RMS 0.000131000 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 24 out of 61 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= -4.45D-05 DEPred=-4.53D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 1.1548D+00 2.2715D-01 Trust test= 9.83D-01 RLast= 7.57D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00578 0.00899 0.01858 0.01947 Eigenvalues --- 0.02022 0.02193 0.02224 0.02264 0.02296 Eigenvalues --- 0.02588 0.02744 0.02768 0.03530 0.03726 Eigenvalues --- 0.04810 0.05107 0.05535 0.08388 0.08612 Eigenvalues --- 0.08991 0.10414 0.14703 0.15052 0.15245 Eigenvalues --- 0.15899 0.15974 0.17881 0.19576 0.21256 Eigenvalues --- 0.21480 0.22186 0.23558 0.25094 0.25642 Eigenvalues --- 0.27137 0.28918 0.29282 0.30988 0.34577 Eigenvalues --- 0.34642 0.34666 0.34709 0.35244 0.35585 Eigenvalues --- 0.35612 0.35727 0.35954 0.36454 0.36688 Eigenvalues --- 0.39151 0.43007 0.44772 0.46862 0.46987 Eigenvalues --- 0.48064 0.49264 0.95748 1.008241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.71905888D-07 EMin= 6.29810820D-04 Quartic linear search produced a step of -0.01173. Iteration 1 RMS(Cart)= 0.00133204 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 -0.00005 -0.00002 -0.00009 -0.00011 2.63253 R2 2.62561 -0.00000 0.00000 -0.00001 -0.00001 2.62560 R3 2.04146 0.00004 0.00001 0.00007 0.00008 2.04154 R4 2.70637 -0.00002 -0.00001 -0.00006 -0.00008 2.70630 R5 2.63299 -0.00002 -0.00002 0.00000 -0.00002 2.63298 R6 2.65798 -0.00001 -0.00002 -0.00010 -0.00011 2.65787 R7 2.65853 0.00005 -0.00002 0.00035 0.00032 2.65885 R8 2.27614 -0.00003 -0.00000 -0.00001 -0.00001 2.27613 R9 2.87131 0.00002 0.00001 0.00001 0.00002 2.87133 R10 2.88819 0.00001 0.00002 -0.00001 0.00001 2.88820 R11 2.06138 0.00001 0.00000 -0.00002 -0.00001 2.06137 R12 2.06152 0.00001 0.00000 0.00006 0.00006 2.06158 R13 2.87129 0.00002 0.00001 0.00007 0.00008 2.87138 R14 2.06169 -0.00000 -0.00000 0.00004 0.00004 2.06172 R15 2.06129 -0.00001 0.00000 -0.00006 -0.00005 2.06124 R16 2.27594 -0.00007 -0.00000 -0.00012 -0.00012 2.27581 R17 2.62775 0.00002 0.00000 0.00006 0.00006 2.62781 R18 2.04697 -0.00000 0.00000 -0.00001 -0.00001 2.04696 R19 2.62809 -0.00002 0.00000 -0.00004 -0.00004 2.62805 R20 2.04712 -0.00000 0.00000 -0.00002 -0.00002 2.04710 R21 2.62548 0.00000 0.00000 -0.00002 -0.00002 2.62545 R22 2.04696 0.00001 -0.00000 0.00003 0.00003 2.04699 R23 2.04146 -0.00001 0.00001 -0.00005 -0.00004 2.04142 A1 2.08719 0.00003 -0.00000 0.00016 0.00016 2.08735 A2 2.09521 -0.00001 -0.00001 0.00002 0.00001 2.09522 A3 2.10072 -0.00002 0.00001 -0.00018 -0.00017 2.10055 A4 2.09029 -0.00011 -0.00000 -0.00038 -0.00038 2.08991 A5 2.10014 -0.00002 0.00001 -0.00016 -0.00015 2.09999 A6 2.09264 0.00014 -0.00002 0.00054 0.00052 2.09316 A7 2.16069 0.00011 -0.00003 0.00059 0.00057 2.16125 A8 2.15893 -0.00012 -0.00001 -0.00059 -0.00060 2.15833 A9 1.96283 0.00002 0.00004 0.00001 0.00005 1.96288 A10 2.18609 0.00002 -0.00002 0.00013 0.00011 2.18619 A11 1.89027 -0.00001 -0.00002 -0.00001 -0.00003 1.89024 A12 2.20682 -0.00001 0.00004 -0.00011 -0.00007 2.20675 A13 1.84066 0.00001 -0.00000 0.00010 0.00010 1.84076 A14 1.89056 0.00000 -0.00000 0.00028 0.00027 1.89083 A15 1.89232 0.00000 0.00001 -0.00016 -0.00015 1.89217 A16 1.98487 -0.00004 0.00005 0.00031 0.00036 1.98522 A17 1.98335 0.00003 -0.00006 -0.00036 -0.00041 1.98294 A18 1.86866 -0.00000 -0.00000 -0.00015 -0.00015 1.86851 A19 1.84079 0.00001 -0.00000 -0.00003 -0.00003 1.84076 A20 1.98305 -0.00004 0.00006 -0.00012 -0.00006 1.98299 A21 1.98528 0.00003 -0.00007 0.00012 0.00005 1.98532 A22 1.89270 -0.00001 0.00000 -0.00033 -0.00032 1.89238 A23 1.89021 0.00000 0.00001 0.00027 0.00028 1.89048 A24 1.86840 0.00001 0.00000 0.00008 0.00008 1.86848 A25 1.89004 -0.00002 -0.00002 -0.00008 -0.00010 1.88995 A26 2.18630 -0.00003 -0.00002 -0.00012 -0.00014 2.18615 A27 2.20684 0.00006 0.00004 0.00020 0.00024 2.20709 A28 2.10155 -0.00001 -0.00001 0.00000 -0.00001 2.10154 A29 2.08371 0.00002 0.00002 0.00014 0.00016 2.08387 A30 2.09793 -0.00001 -0.00000 -0.00014 -0.00015 2.09778 A31 2.08883 -0.00003 0.00001 -0.00017 -0.00016 2.08867 A32 2.09719 0.00002 -0.00001 0.00007 0.00006 2.09725 A33 2.09716 0.00001 -0.00001 0.00010 0.00009 2.09726 A34 2.10170 0.00002 -0.00001 0.00014 0.00012 2.10182 A35 2.09786 -0.00002 -0.00000 -0.00017 -0.00017 2.09769 A36 2.08363 0.00000 0.00002 0.00003 0.00005 2.08367 A37 2.08694 0.00000 0.00000 0.00003 0.00003 2.08697 A38 2.09569 0.00001 -0.00002 0.00007 0.00005 2.09575 A39 2.10044 -0.00002 0.00002 -0.00010 -0.00008 2.10036 D1 3.12991 0.00017 -0.00017 -0.00023 -0.00039 3.12952 D2 0.00426 -0.00016 0.00015 -0.00020 -0.00005 0.00421 D3 0.00089 0.00019 -0.00018 -0.00027 -0.00045 0.00044 D4 -3.12476 -0.00014 0.00014 -0.00025 -0.00011 -3.12487 D5 0.00129 0.00006 -0.00005 0.00012 0.00007 0.00136 D6 -3.13966 0.00005 -0.00003 0.00016 0.00013 -3.13953 D7 3.13027 0.00004 -0.00003 0.00017 0.00013 3.13040 D8 -0.01068 0.00003 -0.00002 0.00021 0.00019 -0.01049 D9 2.40855 -0.00090 -0.00000 0.00000 0.00000 2.40855 D10 -0.77751 -0.00052 -0.00011 0.00047 0.00036 -0.77715 D11 -0.74891 -0.00057 -0.00031 -0.00003 -0.00034 -0.74926 D12 2.34821 -0.00020 -0.00042 0.00044 0.00002 2.34823 D13 -0.00825 0.00015 -0.00017 0.00004 -0.00012 -0.00837 D14 -3.13396 0.00013 -0.00015 -0.00013 -0.00028 -3.13424 D15 -3.13388 -0.00017 0.00015 0.00008 0.00023 -3.13365 D16 0.02360 -0.00020 0.00016 -0.00010 0.00007 0.02367 D17 -0.02593 0.00021 -0.00004 -0.00011 -0.00015 -0.02608 D18 3.11925 0.00020 -0.00003 -0.00007 -0.00010 3.11915 D19 -3.12749 -0.00012 0.00006 -0.00052 -0.00045 -3.12795 D20 0.01769 -0.00014 0.00006 -0.00047 -0.00041 0.01728 D21 -3.12013 -0.00020 0.00009 -0.00138 -0.00129 -3.12142 D22 0.01985 -0.00022 0.00013 -0.00097 -0.00084 0.01901 D23 -0.01852 0.00014 -0.00001 -0.00094 -0.00095 -0.01947 D24 3.12146 0.00012 0.00003 -0.00053 -0.00050 3.12095 D25 -0.00938 0.00008 -0.00009 0.00166 0.00157 -0.00781 D26 2.12159 0.00004 -0.00004 0.00223 0.00220 2.12378 D27 -2.13950 0.00003 -0.00003 0.00211 0.00208 -2.13742 D28 3.13585 0.00007 -0.00009 0.00170 0.00161 3.13747 D29 -1.01637 0.00003 -0.00003 0.00227 0.00224 -1.01413 D30 1.00573 0.00002 -0.00003 0.00215 0.00212 1.00786 D31 -0.00126 0.00000 0.00009 -0.00214 -0.00205 -0.00332 D32 2.06940 -0.00002 0.00012 -0.00262 -0.00250 2.06691 D33 -2.07011 -0.00002 0.00012 -0.00252 -0.00240 -2.07251 D34 -2.07023 0.00002 0.00006 -0.00271 -0.00265 -2.07288 D35 0.00044 -0.00001 0.00010 -0.00320 -0.00310 -0.00266 D36 2.14411 -0.00001 0.00009 -0.00309 -0.00300 2.14112 D37 2.06902 0.00003 0.00007 -0.00247 -0.00240 2.06662 D38 -2.14350 -0.00000 0.00011 -0.00295 -0.00284 -2.14634 D39 0.00018 0.00000 0.00010 -0.00285 -0.00275 -0.00257 D40 0.01150 -0.00008 -0.00005 0.00193 0.00188 0.01338 D41 -3.12845 -0.00007 -0.00009 0.00152 0.00143 -3.12703 D42 -2.11854 -0.00003 -0.00013 0.00227 0.00214 -2.11640 D43 1.02469 -0.00002 -0.00017 0.00185 0.00168 1.02638 D44 2.14284 -0.00004 -0.00014 0.00220 0.00207 2.14491 D45 -0.99712 -0.00003 -0.00017 0.00179 0.00161 -0.99550 D46 -0.00279 0.00003 -0.00004 0.00012 0.00008 -0.00271 D47 3.13995 -0.00001 0.00000 -0.00012 -0.00012 3.13983 D48 3.13816 0.00005 -0.00006 0.00008 0.00002 3.13818 D49 -0.00229 0.00001 -0.00001 -0.00017 -0.00018 -0.00247 D50 -0.00126 -0.00004 0.00003 -0.00029 -0.00026 -0.00152 D51 -3.14124 -0.00005 0.00005 -0.00018 -0.00012 -3.14136 D52 3.13918 0.00001 -0.00002 -0.00004 -0.00006 3.13913 D53 -0.00079 -0.00001 0.00000 0.00007 0.00008 -0.00071 D54 0.00674 -0.00006 0.00008 0.00020 0.00028 0.00702 D55 3.13241 -0.00003 0.00006 0.00038 0.00044 3.13285 D56 -3.13645 -0.00004 0.00005 0.00009 0.00015 -3.13631 D57 -0.01079 -0.00002 0.00004 0.00027 0.00031 -0.01048 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006138 0.001800 NO RMS Displacement 0.001332 0.001200 NO Predicted change in Energy=-2.379096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363512 -1.107968 0.618695 2 6 0 0.010817 0.002786 1.371535 3 7 0 1.256963 -0.004398 2.077233 4 6 0 2.131553 1.095677 2.133124 5 8 0 1.955698 2.152452 1.582612 6 6 0 3.322900 0.714758 2.995852 7 6 0 3.054263 -0.719136 3.451592 8 6 0 1.718143 -1.096907 2.834459 9 8 0 1.141256 -2.146116 2.963758 10 1 0 3.805404 -1.433736 3.111811 11 1 0 2.975098 -0.828547 4.533960 12 1 0 4.228524 0.823098 2.397508 13 1 0 3.395230 1.428285 3.817922 14 6 0 -1.579738 -1.103432 -0.053038 15 6 0 -2.420817 0.001448 0.021380 16 6 0 -2.041177 1.106077 0.776183 17 6 0 -0.829641 1.110840 1.456180 18 1 0 -0.532421 1.972805 2.035550 19 1 0 -2.689987 1.971131 0.840125 20 1 0 -3.367459 0.001369 -0.505276 21 1 0 -1.868447 -1.969597 -0.635910 22 1 0 0.284555 -1.970891 0.568660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393077 0.000000 3 N 2.443592 1.432111 0.000000 4 C 3.657171 2.504386 1.406484 0.000000 5 O 4.115606 2.906575 2.320535 1.204476 0.000000 6 C 4.750036 3.757021 2.372581 1.519442 2.435868 7 C 4.456196 3.756378 2.372763 2.425551 3.598049 8 C 3.040234 2.502886 1.407002 2.338847 3.490256 9 O 2.973449 2.903593 2.320835 3.489967 4.587873 10 H 4.868430 4.414866 3.099663 3.187089 4.315160 11 H 5.153028 4.413504 3.109135 3.190332 4.316942 12 H 5.289612 4.417532 3.101210 2.131076 2.756262 13 H 5.549394 4.412608 3.107211 2.132147 2.755591 14 C 1.389407 2.404785 3.713866 4.836225 5.076952 15 C 2.412487 2.781324 4.213387 5.136232 5.120366 16 C 2.782329 2.404657 3.715321 4.387832 4.209541 17 C 2.416974 1.393311 2.446094 3.037623 2.976416 18 H 3.395169 2.148720 2.667014 2.806355 2.535382 19 H 3.865536 3.383950 4.583837 5.068088 4.708137 20 H 3.393764 3.864605 5.296665 6.196596 6.109209 21 H 2.140389 3.384045 4.581631 5.750083 6.044602 22 H 1.080338 2.148241 2.662417 3.906762 4.563198 6 7 8 9 10 6 C 0.000000 7 C 1.528371 0.000000 8 C 2.425577 1.519467 0.000000 9 O 3.597945 2.435950 1.204308 0.000000 10 H 2.205059 1.091017 2.132377 2.761719 0.000000 11 H 2.206476 1.090760 2.130788 2.750364 1.754471 12 H 1.090829 2.206461 3.190510 4.320660 2.404695 13 H 1.090941 2.204965 3.186913 4.311188 2.976239 14 C 6.052884 5.822721 4.383344 4.194289 6.255008 15 C 6.507425 6.500931 5.123553 5.094898 7.097629 16 C 5.818366 6.037609 4.818935 5.048775 6.788838 17 C 4.446466 4.734468 3.642115 4.094507 5.540723 18 H 4.167536 4.702768 3.889271 4.541837 5.619571 19 H 6.510026 6.859571 5.729035 6.011652 7.677485 20 H 7.584703 7.577232 6.182507 6.080658 8.160441 21 H 6.880809 6.519540 5.066427 4.695432 6.820934 22 H 4.726046 4.189208 2.820083 2.549732 4.376360 11 12 13 14 15 11 H 0.000000 12 H 2.977152 0.000000 13 H 2.404685 1.754482 0.000000 14 C 6.470135 6.591859 6.792954 0.000000 15 C 7.082950 7.108786 7.090557 1.390579 0.000000 16 C 6.559473 6.482124 6.237829 2.404675 1.390705 17 C 5.264028 5.153050 4.850580 2.782694 2.412726 18 H 5.137345 4.911154 4.347389 3.862941 3.392518 19 H 7.319550 7.183956 6.796457 3.388706 2.149988 20 H 8.143138 8.173149 8.152306 2.149663 1.083281 21 H 7.175618 7.360287 7.686905 1.083205 2.149921 22 H 4.926213 5.167780 5.638120 2.148158 3.392444 16 17 18 19 20 16 C 0.000000 17 C 1.389330 0.000000 18 H 2.147922 1.080275 0.000000 19 H 1.083218 2.140214 2.466605 0.000000 20 H 2.149777 3.393929 4.287167 2.479724 0.000000 21 H 3.388748 3.865883 4.946130 4.287533 2.479679 22 H 3.862619 3.395024 4.286252 4.945819 4.287232 21 22 21 H 0.000000 22 H 2.467065 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6178052 0.6118000 0.4746123 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0822836088 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000080 -0.000070 0.000034 Rot= 1.000000 0.000112 0.000016 0.000084 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893470952 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416887 0.000372767 -0.000773977 2 6 -0.000400270 -0.000691163 0.000699010 3 7 -0.000502214 0.000679877 0.000880011 4 6 0.000449091 -0.000327376 -0.000817898 5 8 -0.000022431 -0.000012400 -0.000001032 6 6 0.000016730 -0.000003683 0.000007169 7 6 -0.000001933 -0.000001953 -0.000002887 8 6 0.000002753 -0.000018695 0.000014822 9 8 0.000005892 0.000006526 0.000004562 10 1 -0.000000970 0.000006446 -0.000002612 11 1 -0.000003578 0.000003150 -0.000000171 12 1 -0.000000293 -0.000000776 0.000000317 13 1 -0.000001865 0.000001952 0.000000560 14 6 0.000010979 -0.000011401 -0.000008612 15 6 0.000006728 0.000006226 0.000002704 16 6 -0.000016058 0.000000043 -0.000002554 17 6 0.000034504 -0.000021413 -0.000003269 18 1 0.000003442 0.000012356 0.000003881 19 1 0.000001875 -0.000000380 0.000002219 20 1 -0.000000940 0.000002768 0.000000608 21 1 0.000000905 -0.000002820 0.000003535 22 1 0.000000765 -0.000000051 -0.000006387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880011 RMS 0.000261389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898586 RMS 0.000128906 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 24 out of 61 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= -1.84D-07 DEPred=-2.38D-07 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.07D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00581 0.00904 0.01862 0.01938 Eigenvalues --- 0.02025 0.02197 0.02231 0.02263 0.02294 Eigenvalues --- 0.02582 0.02757 0.02765 0.03531 0.03697 Eigenvalues --- 0.04808 0.05112 0.05538 0.08397 0.08611 Eigenvalues --- 0.08993 0.10417 0.14702 0.15019 0.15307 Eigenvalues --- 0.15900 0.15978 0.19168 0.19601 0.21071 Eigenvalues --- 0.21654 0.22087 0.23695 0.24917 0.25878 Eigenvalues --- 0.28752 0.28895 0.29623 0.31115 0.34603 Eigenvalues --- 0.34659 0.34692 0.34712 0.35548 0.35587 Eigenvalues --- 0.35612 0.35816 0.36159 0.36686 0.38028 Eigenvalues --- 0.39349 0.43003 0.44750 0.46851 0.47108 Eigenvalues --- 0.48451 0.48966 0.95732 1.005021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.05546490D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96127 0.03873 Iteration 1 RMS(Cart)= 0.00023639 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00001 0.00000 0.00001 0.00002 2.63255 R2 2.62560 -0.00001 0.00000 -0.00002 -0.00002 2.62558 R3 2.04154 0.00000 -0.00000 0.00001 0.00001 2.04155 R4 2.70630 -0.00001 0.00000 -0.00003 -0.00002 2.70627 R5 2.63298 -0.00003 0.00000 -0.00005 -0.00005 2.63292 R6 2.65787 -0.00003 0.00000 -0.00005 -0.00005 2.65782 R7 2.65885 0.00001 -0.00001 0.00002 0.00001 2.65886 R8 2.27613 -0.00001 0.00000 -0.00001 -0.00000 2.27613 R9 2.87133 0.00001 -0.00000 0.00003 0.00003 2.87136 R10 2.88820 0.00000 -0.00000 -0.00000 -0.00000 2.88820 R11 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 R12 2.06158 0.00000 -0.00000 0.00001 0.00000 2.06158 R13 2.87138 0.00000 -0.00000 0.00003 0.00002 2.87140 R14 2.06172 -0.00000 -0.00000 -0.00001 -0.00001 2.06171 R15 2.06124 -0.00000 0.00000 -0.00000 -0.00000 2.06124 R16 2.27581 -0.00001 0.00000 -0.00001 -0.00001 2.27580 R17 2.62781 0.00001 -0.00000 0.00002 0.00002 2.62783 R18 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R19 2.62805 0.00000 0.00000 -0.00001 -0.00001 2.62805 R20 2.04710 0.00000 0.00000 0.00000 0.00000 2.04711 R21 2.62545 0.00001 0.00000 0.00002 0.00002 2.62547 R22 2.04699 -0.00000 -0.00000 -0.00000 -0.00000 2.04698 R23 2.04142 0.00001 0.00000 0.00003 0.00003 2.04145 A1 2.08735 0.00000 -0.00001 0.00003 0.00002 2.08737 A2 2.09522 0.00000 -0.00000 -0.00001 -0.00001 2.09521 A3 2.10055 -0.00000 0.00001 -0.00002 -0.00001 2.10054 A4 2.08991 0.00002 0.00001 0.00002 0.00003 2.08995 A5 2.09999 0.00001 0.00001 0.00000 0.00001 2.10000 A6 2.09316 -0.00003 -0.00002 -0.00002 -0.00004 2.09313 A7 2.16125 -0.00006 -0.00002 -0.00018 -0.00020 2.16105 A8 2.15833 0.00006 0.00002 0.00015 0.00017 2.15850 A9 1.96288 0.00001 -0.00000 0.00002 0.00002 1.96290 A10 2.18619 -0.00003 -0.00000 -0.00009 -0.00010 2.18609 A11 1.89024 0.00001 0.00000 0.00003 0.00003 1.89027 A12 2.20675 0.00002 0.00000 0.00007 0.00007 2.20682 A13 1.84076 -0.00001 -0.00000 -0.00005 -0.00005 1.84071 A14 1.89083 0.00001 -0.00001 0.00003 0.00002 1.89086 A15 1.89217 -0.00000 0.00001 -0.00001 -0.00001 1.89217 A16 1.98522 -0.00004 -0.00001 0.00002 0.00001 1.98523 A17 1.98294 0.00004 0.00002 0.00000 0.00002 1.98296 A18 1.86851 -0.00000 0.00001 0.00000 0.00001 1.86851 A19 1.84076 0.00001 0.00000 0.00004 0.00004 1.84081 A20 1.98299 -0.00005 0.00000 -0.00003 -0.00003 1.98296 A21 1.98532 0.00004 -0.00000 -0.00003 -0.00003 1.98529 A22 1.89238 0.00000 0.00001 -0.00000 0.00001 1.89239 A23 1.89048 -0.00001 -0.00001 -0.00001 -0.00003 1.89046 A24 1.86848 0.00000 -0.00000 0.00004 0.00004 1.86852 A25 1.88995 -0.00002 0.00000 -0.00005 -0.00004 1.88990 A26 2.18615 0.00001 0.00001 0.00001 0.00002 2.18617 A27 2.20709 0.00000 -0.00001 0.00004 0.00003 2.20711 A28 2.10154 -0.00001 0.00000 -0.00003 -0.00003 2.10150 A29 2.08387 0.00000 -0.00001 0.00002 0.00001 2.08388 A30 2.09778 0.00001 0.00001 0.00002 0.00002 2.09781 A31 2.08867 0.00000 0.00001 0.00001 0.00002 2.08869 A32 2.09725 0.00000 -0.00000 0.00001 0.00001 2.09726 A33 2.09726 -0.00001 -0.00000 -0.00002 -0.00002 2.09723 A34 2.10182 -0.00000 -0.00000 0.00000 -0.00000 2.10182 A35 2.09769 0.00000 0.00001 0.00000 0.00001 2.09770 A36 2.08367 -0.00000 -0.00000 -0.00000 -0.00000 2.08367 A37 2.08697 -0.00000 -0.00000 -0.00001 -0.00001 2.08696 A38 2.09575 0.00000 -0.00000 0.00002 0.00001 2.09576 A39 2.10036 -0.00000 0.00000 -0.00001 -0.00001 2.10035 D1 3.12952 0.00018 0.00002 0.00003 0.00004 3.12956 D2 0.00421 -0.00016 0.00000 -0.00004 -0.00004 0.00417 D3 0.00044 0.00020 0.00002 -0.00006 -0.00004 0.00040 D4 -3.12487 -0.00014 0.00000 -0.00012 -0.00012 -3.12499 D5 0.00136 0.00006 -0.00000 -0.00003 -0.00003 0.00133 D6 -3.13953 0.00004 -0.00001 0.00008 0.00007 -3.13946 D7 3.13040 0.00004 -0.00001 0.00006 0.00005 3.13045 D8 -0.01049 0.00002 -0.00001 0.00016 0.00015 -0.01034 D9 2.40855 -0.00090 -0.00000 0.00000 0.00000 2.40855 D10 -0.77715 -0.00053 -0.00001 -0.00037 -0.00038 -0.77753 D11 -0.74926 -0.00056 0.00001 0.00007 0.00008 -0.74918 D12 2.34823 -0.00019 -0.00000 -0.00030 -0.00030 2.34793 D13 -0.00837 0.00016 0.00000 0.00010 0.00011 -0.00827 D14 -3.13424 0.00014 0.00001 0.00004 0.00005 -3.13419 D15 -3.13365 -0.00018 -0.00001 0.00003 0.00002 -3.13363 D16 0.02367 -0.00020 -0.00000 -0.00003 -0.00003 0.02364 D17 -0.02608 0.00021 0.00001 -0.00008 -0.00008 -0.02615 D18 3.11915 0.00019 0.00000 -0.00011 -0.00011 3.11903 D19 -3.12795 -0.00012 0.00002 0.00025 0.00027 -3.12768 D20 0.01728 -0.00014 0.00002 0.00021 0.00023 0.01751 D21 -3.12142 -0.00019 0.00005 0.00012 0.00017 -3.12125 D22 0.01901 -0.00021 0.00003 0.00013 0.00016 0.01917 D23 -0.01947 0.00014 0.00004 -0.00022 -0.00018 -0.01965 D24 3.12095 0.00012 0.00002 -0.00021 -0.00019 3.12076 D25 -0.00781 0.00008 -0.00006 -0.00012 -0.00018 -0.00799 D26 2.12378 0.00003 -0.00009 -0.00010 -0.00019 2.12359 D27 -2.13742 0.00003 -0.00008 -0.00009 -0.00017 -2.13759 D28 3.13747 0.00006 -0.00006 -0.00016 -0.00022 3.13725 D29 -1.01413 0.00001 -0.00009 -0.00014 -0.00022 -1.01435 D30 1.00786 0.00001 -0.00008 -0.00012 -0.00021 1.00765 D31 -0.00332 0.00000 0.00008 -0.00000 0.00008 -0.00324 D32 2.06691 -0.00002 0.00010 0.00000 0.00010 2.06700 D33 -2.07251 -0.00002 0.00009 0.00000 0.00010 -2.07241 D34 -2.07288 0.00002 0.00010 -0.00003 0.00008 -2.07280 D35 -0.00266 0.00000 0.00012 -0.00002 0.00010 -0.00256 D36 2.14112 0.00000 0.00012 -0.00002 0.00010 2.14121 D37 2.06662 0.00002 0.00009 -0.00005 0.00005 2.06667 D38 -2.14634 -0.00000 0.00011 -0.00004 0.00007 -2.14628 D39 -0.00257 -0.00000 0.00011 -0.00004 0.00007 -0.00251 D40 0.01338 -0.00008 -0.00007 0.00013 0.00005 0.01343 D41 -3.12703 -0.00006 -0.00006 0.00012 0.00007 -3.12696 D42 -2.11640 -0.00003 -0.00008 0.00014 0.00006 -2.11634 D43 1.02638 -0.00001 -0.00007 0.00014 0.00007 1.02645 D44 2.14491 -0.00003 -0.00008 0.00011 0.00003 2.14493 D45 -0.99550 -0.00001 -0.00006 0.00010 0.00004 -0.99546 D46 -0.00271 0.00003 -0.00000 0.00003 0.00003 -0.00268 D47 3.13983 -0.00001 0.00000 0.00005 0.00005 3.13989 D48 3.13818 0.00005 -0.00000 -0.00007 -0.00007 3.13811 D49 -0.00247 0.00001 0.00001 -0.00005 -0.00005 -0.00251 D50 -0.00152 -0.00003 0.00001 0.00003 0.00004 -0.00148 D51 -3.14136 -0.00005 0.00000 0.00000 0.00001 -3.14136 D52 3.13913 0.00001 0.00000 0.00001 0.00002 3.13914 D53 -0.00071 -0.00001 -0.00000 -0.00002 -0.00002 -0.00073 D54 0.00702 -0.00007 -0.00001 -0.00010 -0.00011 0.00692 D55 3.13285 -0.00004 -0.00002 -0.00004 -0.00005 3.13279 D56 -3.13631 -0.00004 -0.00001 -0.00007 -0.00007 -3.13638 D57 -0.01048 -0.00002 -0.00001 -0.00001 -0.00002 -0.01050 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.395148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0803 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4321 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3933 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4065 -DE/DX = 0.0 ! ! R7 R(3,8) 1.407 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2045 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5194 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5284 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5195 -DE/DX = 0.0 ! ! R14 R(7,10) 1.091 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3906 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3907 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5962 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0473 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.3526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7432 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.3208 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.9294 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.8306 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 123.663 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 112.4647 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.2597 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.3027 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.4372 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4677 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3368 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4135 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.7449 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.614 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0575 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.468 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6169 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.7506 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4254 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3166 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0561 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.2859 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.2574 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.4567 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.4092 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.3967 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1941 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.6722 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.1638 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.1639 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.4254 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1888 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.3857 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5745 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.0776 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.3417 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.308 -DE/DX = 0.0002 ! ! D2 D(14,1,2,17) 0.2409 -DE/DX = -0.0002 ! ! D3 D(22,1,2,3) 0.0251 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) -179.042 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) 0.078 -DE/DX = 0.0001 ! ! D6 D(2,1,14,21) -179.8818 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.3587 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.6011 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 137.9999 -DE/DX = -0.0009 ! ! D10 D(1,2,3,8) -44.5272 -DE/DX = -0.0005 ! ! D11 D(17,2,3,4) -42.9293 -DE/DX = -0.0006 ! ! D12 D(17,2,3,8) 134.5436 -DE/DX = -0.0002 ! ! D13 D(1,2,17,16) -0.4797 -DE/DX = 0.0002 ! ! D14 D(1,2,17,18) -179.5786 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.545 -DE/DX = -0.0002 ! ! D16 D(3,2,17,18) 1.3561 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) -1.4941 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.7139 -DE/DX = 0.0002 ! ! D19 D(8,3,4,5) -179.2181 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 0.9898 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -178.8442 -DE/DX = -0.0002 ! ! D22 D(2,3,8,9) 1.089 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.1157 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.8175 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.4475 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 121.6837 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.465 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7636 -DE/DX = 0.0001 ! ! D29 D(5,4,6,12) -58.1052 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.746 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.19 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.425 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.7459 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.7672 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.1522 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.6769 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.4086 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.9765 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.1473 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.7667 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -179.1655 -DE/DX = -0.0001 ! ! D42 D(10,7,8,3) -121.2608 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.807 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.894 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.0382 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.155 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.8991 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.8045 -DE/DX = 0.0001 ! ! D49 D(21,14,15,20) -0.1414 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.087 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.9868 -DE/DX = -0.0001 ! ! D52 D(20,15,16,17) 179.8589 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0409 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.4024 -DE/DX = -0.0001 ! ! D55 D(15,16,17,18) 179.4989 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.6971 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.6006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01728299 RMS(Int)= 0.00736653 Iteration 2 RMS(Cart)= 0.00015641 RMS(Int)= 0.00736582 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00736582 Iteration 1 RMS(Cart)= 0.01017776 RMS(Int)= 0.00433632 Iteration 2 RMS(Cart)= 0.00599322 RMS(Int)= 0.00483271 Iteration 3 RMS(Cart)= 0.00352845 RMS(Int)= 0.00550388 Iteration 4 RMS(Cart)= 0.00207711 RMS(Int)= 0.00598767 Iteration 5 RMS(Cart)= 0.00122267 RMS(Int)= 0.00629572 Iteration 6 RMS(Cart)= 0.00071968 RMS(Int)= 0.00648386 Iteration 7 RMS(Cart)= 0.00042361 RMS(Int)= 0.00659674 Iteration 8 RMS(Cart)= 0.00024933 RMS(Int)= 0.00666389 Iteration 9 RMS(Cart)= 0.00014676 RMS(Int)= 0.00670364 Iteration 10 RMS(Cart)= 0.00008638 RMS(Int)= 0.00672712 Iteration 11 RMS(Cart)= 0.00005084 RMS(Int)= 0.00674097 Iteration 12 RMS(Cart)= 0.00002992 RMS(Int)= 0.00674913 Iteration 13 RMS(Cart)= 0.00001761 RMS(Int)= 0.00675393 Iteration 14 RMS(Cart)= 0.00001037 RMS(Int)= 0.00675676 Iteration 15 RMS(Cart)= 0.00000610 RMS(Int)= 0.00675843 Iteration 16 RMS(Cart)= 0.00000359 RMS(Int)= 0.00675941 Iteration 17 RMS(Cart)= 0.00000211 RMS(Int)= 0.00675999 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00676033 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00676053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377144 -1.122602 0.632118 2 6 0 0.029813 0.007430 1.338385 3 7 0 1.275691 -0.006448 2.044432 4 6 0 2.124943 1.109607 2.155408 5 8 0 1.936321 2.180533 1.637313 6 6 0 3.309321 0.724844 3.025887 7 6 0 3.057890 -0.725146 3.437708 8 6 0 1.737940 -1.107281 2.789310 9 8 0 1.173566 -2.166769 2.886425 10 1 0 3.824711 -1.421368 3.094754 11 1 0 2.962233 -0.860162 4.515884 12 1 0 4.222302 0.870286 2.446764 13 1 0 3.353733 1.412786 3.871522 14 6 0 -1.604210 -1.120418 -0.019614 15 6 0 -2.428378 -0.001882 0.035490 16 6 0 -2.022570 1.117184 0.754433 17 6 0 -0.799830 1.124399 1.414118 18 1 0 -0.484544 1.995981 1.969147 19 1 0 -2.660488 1.991016 0.807933 20 1 0 -3.384120 -0.004224 -0.474496 21 1 0 -1.915671 -2.000098 -0.569749 22 1 0 0.255693 -1.997669 0.600745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393341 0.000000 3 N 2.443828 1.432099 0.000000 4 C 3.682881 2.504375 1.406813 0.000000 5 O 4.156109 2.906288 2.320574 1.204526 0.000000 6 C 4.767936 3.757328 2.373539 1.519383 2.435630 7 C 4.452950 3.756737 2.373600 2.425078 3.597542 8 C 3.021141 2.503090 1.407250 2.337990 3.489437 9 O 2.928632 2.903746 2.320856 3.489147 4.587059 10 H 4.879490 4.418999 3.098819 3.190206 4.320167 11 H 5.128738 4.410023 3.111483 3.186360 4.310974 12 H 5.330990 4.421537 3.100492 2.130980 2.756387 13 H 5.553502 4.409111 3.109782 2.132344 2.755029 14 C 1.389407 2.405460 3.714169 4.859045 5.116352 15 C 2.412372 2.782144 4.213787 5.144142 5.136086 16 C 2.781911 2.405167 3.715532 4.377746 4.193210 17 C 2.416444 1.393435 2.446201 3.017288 2.941387 18 H 3.394811 2.148665 2.667174 2.762205 2.450462 19 H 3.865125 3.384333 4.583917 5.049052 4.674874 20 H 3.393710 3.865438 5.297060 6.205384 6.126989 21 H 2.140455 3.384679 4.581853 5.781290 6.098085 22 H 1.080375 2.148384 2.662628 3.945407 4.621294 6 7 8 9 10 6 C 0.000000 7 C 1.528164 0.000000 8 C 2.425260 1.519445 0.000000 9 O 3.597544 2.435747 1.204352 0.000000 10 H 2.208302 1.091035 2.132267 2.761810 0.000000 11 H 2.202909 1.090799 2.130966 2.749852 1.754546 12 H 1.090905 2.209803 3.193770 4.325714 2.414466 13 H 1.091025 2.201470 3.183191 4.305434 2.976175 14 C 6.068184 5.817602 4.365799 4.154029 6.266023 15 C 6.510898 6.495948 5.115041 5.078245 7.104587 16 C 5.808829 6.033674 4.819793 5.054209 6.790585 17 C 4.431993 4.732624 3.648537 4.110203 5.540022 18 H 4.138345 4.702132 3.904144 4.573753 5.613818 19 H 6.493160 6.855151 5.733364 6.025552 7.676700 20 H 7.588568 7.571298 6.172897 6.061757 8.167930 21 H 6.903220 6.513181 5.042745 4.638567 6.834874 22 H 4.755841 4.185687 2.789205 2.468890 4.392048 11 12 13 14 15 11 H 0.000000 12 H 2.977160 0.000000 13 H 2.394738 1.754610 0.000000 14 C 6.441342 6.632810 6.792589 0.000000 15 C 7.061818 7.127866 7.081613 1.390472 0.000000 16 C 6.550319 6.474826 6.221597 2.404379 1.390636 17 C 5.264271 5.133492 4.834675 2.782413 2.412736 18 H 5.150116 4.863097 4.323369 3.862741 3.392489 19 H 7.313898 7.163421 6.774274 3.388448 2.149927 20 H 8.118665 8.194888 8.142141 2.149625 1.083297 21 H 7.138422 7.417086 7.690207 1.083279 2.149896 22 H 4.893627 5.231342 5.650401 2.147942 3.392185 16 17 18 19 20 16 C 0.000000 17 C 1.389364 0.000000 18 H 2.147869 1.080332 0.000000 19 H 1.083228 2.140218 2.466409 0.000000 20 H 2.149799 3.393996 4.287161 2.479768 0.000000 21 H 3.388559 3.865658 4.945985 4.287395 2.479704 22 H 3.862177 3.394556 4.285991 4.945366 4.286981 21 22 21 H 0.000000 22 H 2.466756 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6179450 0.6155112 0.4725142 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.4451833970 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004694 0.030489 -0.010825 Rot= 0.999981 -0.005510 -0.000297 -0.002905 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.893093644 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001292463 0.000181150 -0.002228639 2 6 -0.001750196 -0.002234532 0.003240198 3 7 -0.000772740 0.001707865 0.001142105 4 6 0.000893052 -0.000902651 -0.001275076 5 8 0.000489085 0.000261436 0.000055384 6 6 -0.000118105 0.000127198 0.000152232 7 6 -0.000150672 0.000067479 0.000136246 8 6 0.000286827 -0.000203739 -0.000402970 9 8 0.000388409 -0.000165336 0.000608819 10 1 0.000122042 0.000248350 -0.000123375 11 1 -0.000076004 -0.000310055 -0.000053255 12 1 0.000015256 -0.000306369 0.000055319 13 1 0.000034758 0.000218068 -0.000221648 14 6 0.000030873 0.000285433 -0.000041901 15 6 -0.000283859 -0.000123430 -0.000009521 16 6 0.000194094 -0.000166074 -0.000024330 17 6 -0.000090876 0.001160769 -0.000560706 18 1 -0.000267294 -0.000219938 -0.000343459 19 1 0.000018901 0.000001393 0.000058640 20 1 0.000001745 0.000020374 -0.000039518 21 1 0.000055638 0.000020926 0.000056621 22 1 -0.000313396 0.000331682 -0.000181164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240198 RMS 0.000752022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088002 RMS 0.000402626 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00585 0.00910 0.01865 0.01938 Eigenvalues --- 0.02025 0.02197 0.02231 0.02263 0.02294 Eigenvalues --- 0.02582 0.02757 0.02765 0.03532 0.03699 Eigenvalues --- 0.04807 0.05114 0.05537 0.08397 0.08608 Eigenvalues --- 0.08992 0.10416 0.14703 0.15019 0.15308 Eigenvalues --- 0.15899 0.15977 0.19122 0.19583 0.21053 Eigenvalues --- 0.21648 0.22085 0.23692 0.24911 0.25872 Eigenvalues --- 0.28742 0.28894 0.29608 0.31103 0.34603 Eigenvalues --- 0.34659 0.34692 0.34712 0.35547 0.35587 Eigenvalues --- 0.35612 0.35815 0.36159 0.36683 0.38009 Eigenvalues --- 0.39345 0.42999 0.44747 0.46847 0.47107 Eigenvalues --- 0.48449 0.48959 0.95732 1.005021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.28867722D-05 EMin= 6.20052608D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01451724 RMS(Int)= 0.00009840 Iteration 2 RMS(Cart)= 0.00014846 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001653 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000177 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00047 0.00000 0.00144 0.00144 2.63448 R2 2.62560 0.00005 0.00000 -0.00005 -0.00005 2.62554 R3 2.04161 -0.00045 0.00000 -0.00133 -0.00133 2.04028 R4 2.70628 0.00100 0.00000 0.00185 0.00185 2.70813 R5 2.63321 0.00085 0.00000 0.00185 0.00186 2.63507 R6 2.65849 0.00047 0.00000 0.00145 0.00145 2.65994 R7 2.65932 0.00083 0.00000 0.00247 0.00248 2.66179 R8 2.27622 0.00013 0.00000 0.00021 0.00021 2.27644 R9 2.87122 -0.00017 0.00000 -0.00088 -0.00089 2.87033 R10 2.88781 -0.00031 0.00000 -0.00149 -0.00150 2.88632 R11 2.06151 -0.00006 0.00000 -0.00024 -0.00024 2.06127 R12 2.06174 -0.00003 0.00000 -0.00004 -0.00004 2.06170 R13 2.87134 -0.00017 0.00000 -0.00105 -0.00104 2.87029 R14 2.06176 -0.00003 0.00000 0.00017 0.00017 2.06192 R15 2.06131 -0.00001 0.00000 -0.00028 -0.00028 2.06103 R16 2.27590 0.00001 0.00000 -0.00002 -0.00002 2.27588 R17 2.62761 -0.00010 0.00000 -0.00028 -0.00029 2.62732 R18 2.04710 -0.00006 0.00000 -0.00009 -0.00009 2.04701 R19 2.62792 -0.00004 0.00000 -0.00025 -0.00026 2.62766 R20 2.04714 0.00002 0.00000 -0.00002 -0.00002 2.04711 R21 2.62552 -0.00006 0.00000 -0.00009 -0.00009 2.62543 R22 2.04701 -0.00001 0.00000 0.00005 0.00005 2.04705 R23 2.04153 -0.00043 0.00000 -0.00142 -0.00142 2.04011 A1 2.08799 0.00005 0.00000 0.00034 0.00035 2.08834 A2 2.09501 0.00014 0.00000 0.00132 0.00131 2.09632 A3 2.10014 -0.00019 0.00000 -0.00166 -0.00166 2.09848 A4 2.08994 0.00001 0.00000 0.00010 -0.00001 2.08993 A5 2.09874 -0.00042 0.00000 -0.00142 -0.00150 2.09725 A6 2.09318 0.00046 0.00000 0.00255 0.00244 2.09562 A7 2.16082 0.00036 0.00000 0.00298 0.00297 2.16379 A8 2.15832 0.00031 0.00000 0.00043 0.00043 2.15875 A9 1.96117 -0.00061 0.00000 -0.00299 -0.00300 1.95817 A10 2.18569 0.00047 0.00000 0.00242 0.00242 2.18811 A11 1.89111 0.00027 0.00000 0.00149 0.00148 1.89259 A12 2.20637 -0.00073 0.00000 -0.00391 -0.00391 2.20246 A13 1.84047 0.00008 0.00000 0.00020 0.00018 1.84066 A14 1.89070 0.00014 0.00000 0.00027 0.00027 1.89097 A15 1.89243 -0.00019 0.00000 -0.00128 -0.00127 1.89115 A16 1.99025 -0.00039 0.00000 -0.00364 -0.00363 1.98662 A17 1.97808 0.00035 0.00000 0.00436 0.00436 1.98244 A18 1.86851 0.00001 0.00000 0.00000 0.00000 1.86851 A19 1.84062 0.00013 0.00000 0.00008 0.00006 1.84068 A20 1.98792 -0.00035 0.00000 -0.00553 -0.00552 1.98240 A21 1.98040 0.00031 0.00000 0.00636 0.00636 1.98676 A22 1.89224 0.00009 0.00000 -0.00063 -0.00064 1.89160 A23 1.89071 -0.00020 0.00000 -0.00041 -0.00041 1.89030 A24 1.86852 0.00002 0.00000 0.00005 0.00006 1.86858 A25 1.89072 0.00014 0.00000 0.00125 0.00124 1.89196 A26 2.18575 0.00073 0.00000 0.00242 0.00242 2.18817 A27 2.20672 -0.00087 0.00000 -0.00367 -0.00367 2.20305 A28 2.10151 0.00026 0.00000 0.00127 0.00126 2.10277 A29 2.08387 -0.00018 0.00000 -0.00146 -0.00146 2.08241 A30 2.09780 -0.00008 0.00000 0.00020 0.00020 2.09800 A31 2.08847 -0.00014 0.00000 -0.00145 -0.00146 2.08701 A32 2.09733 0.00008 0.00000 0.00082 0.00082 2.09815 A33 2.09737 0.00006 0.00000 0.00065 0.00066 2.09803 A34 2.10188 0.00023 0.00000 0.00148 0.00147 2.10335 A35 2.09768 -0.00006 0.00000 0.00008 0.00008 2.09776 A36 2.08362 -0.00016 0.00000 -0.00155 -0.00155 2.08207 A37 2.08750 0.00004 0.00000 0.00008 0.00009 2.08759 A38 2.09540 0.00020 0.00000 0.00183 0.00182 2.09722 A39 2.10014 -0.00023 0.00000 -0.00188 -0.00189 2.09825 D1 3.10884 0.00065 0.00000 0.01331 0.01328 3.12212 D2 0.02252 -0.00060 0.00000 -0.01232 -0.01231 0.01022 D3 -0.02278 0.00066 0.00000 0.01336 0.01334 -0.00944 D4 -3.10910 -0.00058 0.00000 -0.01226 -0.01225 -3.12134 D5 -0.00595 0.00018 0.00000 0.00359 0.00358 -0.00237 D6 3.13882 0.00014 0.00000 0.00239 0.00239 3.14121 D7 3.12564 0.00017 0.00000 0.00355 0.00354 3.12918 D8 -0.01278 0.00013 0.00000 0.00235 0.00235 -0.01043 D9 2.51327 -0.00209 0.00000 0.00000 0.00000 2.51327 D10 -0.71599 -0.00124 0.00000 0.00624 0.00624 -0.70975 D11 -0.68342 -0.00088 0.00000 0.02542 0.02544 -0.65798 D12 2.37051 -0.00003 0.00000 0.03166 0.03168 2.40218 D13 -0.02662 0.00063 0.00000 0.01363 0.01362 -0.01300 D14 3.13309 0.00055 0.00000 0.01204 0.01203 -3.13807 D15 -3.11284 -0.00060 0.00000 -0.01196 -0.01197 -3.12481 D16 0.04687 -0.00068 0.00000 -0.01356 -0.01357 0.03330 D17 -0.05072 0.00034 0.00000 -0.00037 -0.00037 -0.05109 D18 3.09683 0.00038 0.00000 0.00030 0.00030 3.09713 D19 -3.11343 -0.00046 0.00000 -0.00610 -0.00609 -3.11952 D20 0.03413 -0.00042 0.00000 -0.00543 -0.00542 0.02870 D21 -3.09910 -0.00038 0.00000 -0.00739 -0.00737 -3.10648 D22 0.04369 -0.00049 0.00000 -0.01040 -0.01039 0.03329 D23 -0.03627 0.00042 0.00000 -0.00153 -0.00154 -0.03780 D24 3.10652 0.00031 0.00000 -0.00454 -0.00455 3.10197 D25 -0.01760 0.00023 0.00000 0.00990 0.00990 -0.00770 D26 2.11970 -0.00011 0.00000 0.00585 0.00585 2.12555 D27 -2.14144 -0.00013 0.00000 0.00532 0.00533 -2.13612 D28 3.13004 0.00026 0.00000 0.01055 0.01055 3.14059 D29 -1.01585 -0.00007 0.00000 0.00651 0.00651 -1.00934 D30 1.00620 -0.00009 0.00000 0.00598 0.00598 1.01218 D31 -0.00324 0.00001 0.00000 -0.01048 -0.01048 -0.01372 D32 2.06946 0.00001 0.00000 -0.01430 -0.01429 2.05517 D33 -2.06989 0.00000 0.00000 -0.01353 -0.01353 -2.08343 D34 -2.07525 0.00000 0.00000 -0.00891 -0.00891 -2.08415 D35 -0.00255 0.00001 0.00000 -0.01272 -0.01272 -0.01527 D36 2.14128 -0.00000 0.00000 -0.01195 -0.01196 2.12933 D37 2.06415 0.00001 0.00000 -0.00952 -0.00952 2.05463 D38 -2.14634 0.00002 0.00000 -0.01334 -0.01333 -2.15967 D39 -0.00251 0.00001 0.00000 -0.01257 -0.01257 -0.01508 D40 0.02304 -0.00024 0.00000 0.00774 0.00774 0.03078 D41 -3.11977 -0.00012 0.00000 0.01080 0.01080 -3.10897 D42 -2.11242 0.00005 0.00000 0.01457 0.01458 -2.09784 D43 1.02796 0.00017 0.00000 0.01763 0.01763 1.04559 D44 2.14879 0.00009 0.00000 0.01507 0.01507 2.16386 D45 -0.99402 0.00021 0.00000 0.01813 0.01813 -0.97589 D46 -0.00637 0.00018 0.00000 0.00373 0.00374 -0.00264 D47 3.14108 -0.00003 0.00000 -0.00044 -0.00044 3.14064 D48 3.13202 0.00022 0.00000 0.00494 0.00494 3.13696 D49 -0.00371 0.00002 0.00000 0.00076 0.00076 -0.00295 D50 0.00221 -0.00015 0.00000 -0.00241 -0.00240 -0.00019 D51 -3.13526 -0.00021 0.00000 -0.00419 -0.00419 -3.13945 D52 3.13794 0.00006 0.00000 0.00177 0.00177 3.13971 D53 0.00047 -0.00001 0.00000 -0.00001 -0.00001 0.00046 D54 0.01421 -0.00026 0.00000 -0.00623 -0.00623 0.00798 D55 3.13764 -0.00017 0.00000 -0.00459 -0.00459 3.13304 D56 -3.13147 -0.00019 0.00000 -0.00446 -0.00446 -3.13593 D57 -0.00805 -0.00010 0.00000 -0.00282 -0.00282 -0.01087 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.060246 0.001800 NO RMS Displacement 0.014505 0.001200 NO Predicted change in Energy=-4.668468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385778 -1.126521 0.646537 2 6 0 0.020098 0.004257 1.353741 3 7 0 1.269683 -0.006438 2.055266 4 6 0 2.118471 1.110829 2.167316 5 8 0 1.929631 2.184241 1.654207 6 6 0 3.306740 0.726604 3.031890 7 6 0 3.067884 -0.728846 3.428728 8 6 0 1.743171 -1.110299 2.791025 9 8 0 1.183857 -2.172022 2.892782 10 1 0 3.835403 -1.412668 3.062873 11 1 0 2.987315 -0.884600 4.505189 12 1 0 4.217543 0.881403 2.452000 13 1 0 3.348438 1.409557 3.881669 14 6 0 -1.608277 -1.122297 -0.013651 15 6 0 -2.428849 -0.000761 0.028874 16 6 0 -2.020748 1.121641 0.741022 17 6 0 -0.802186 1.129101 1.408294 18 1 0 -0.486421 2.005925 1.953239 19 1 0 -2.653113 2.000183 0.782461 20 1 0 -3.380779 -0.001827 -0.488169 21 1 0 -1.918042 -2.003761 -0.561789 22 1 0 0.243159 -2.003701 0.620413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394106 0.000000 3 N 2.445333 1.433078 0.000000 4 C 3.686431 2.507903 1.407581 0.000000 5 O 4.163852 2.913576 2.322812 1.204639 0.000000 6 C 4.770605 3.760317 2.375026 1.518914 2.432929 7 C 4.452697 3.759256 2.375247 2.424242 3.595917 8 C 3.021839 2.505394 1.408560 2.337365 3.490146 9 O 2.932992 2.908465 2.323478 3.489544 4.589910 10 H 4.872261 4.414223 3.094459 3.180867 4.307443 11 H 5.130836 4.418831 3.118261 3.194100 4.320253 12 H 5.336855 4.426522 3.104116 2.130677 2.751073 13 H 5.553570 4.409437 3.108379 2.130977 2.752224 14 C 1.389378 2.406344 3.715940 4.861288 5.121693 15 C 2.413086 2.784357 4.217279 5.146523 5.139289 16 C 2.781418 2.406039 3.718432 4.378079 4.191482 17 C 2.416920 1.394418 2.449625 3.017729 2.938812 18 H 3.395559 2.150032 2.672811 2.762696 2.441008 19 H 3.864655 3.384692 4.586381 5.047454 4.668550 20 H 3.394485 3.867640 5.300555 6.207364 6.129366 21 H 2.139494 3.384934 4.582561 5.782917 6.103654 22 H 1.079671 2.149284 2.664885 3.950950 4.631606 6 7 8 9 10 6 C 0.000000 7 C 1.527373 0.000000 8 C 2.424248 1.518893 0.000000 9 O 3.595556 2.433013 1.204343 0.000000 10 H 2.203845 1.091123 2.131376 2.763376 0.000000 11 H 2.206496 1.090651 2.130069 2.740396 1.754533 12 H 1.090778 2.206493 3.194422 4.326770 2.404570 13 H 1.091003 2.203777 3.180576 4.300119 2.978677 14 C 6.070515 5.819902 4.370189 4.164768 6.259630 15 C 6.514918 6.504090 5.125067 5.095880 7.102077 16 C 5.812595 6.045018 4.832303 5.074227 6.790304 17 C 4.436366 4.744635 3.661379 4.128618 5.541250 18 H 4.145868 4.721136 3.922221 4.596500 5.621053 19 H 6.496290 6.868779 5.747760 6.048395 7.677804 20 H 7.592387 7.579966 6.183582 6.080829 8.165394 21 H 6.904185 6.512226 5.044216 4.645874 6.825665 22 H 4.759760 4.182219 2.785634 2.465138 4.383965 11 12 13 14 15 11 H 0.000000 12 H 2.974527 0.000000 13 H 2.404651 1.754493 0.000000 14 C 6.449487 6.635844 6.793588 0.000000 15 C 7.081907 7.129115 7.085908 1.390319 0.000000 16 C 6.578347 6.473132 6.226936 2.403106 1.390499 17 C 5.292076 5.133065 4.839826 2.782176 2.413592 18 H 5.189839 4.862159 4.333664 3.861734 3.391607 19 H 7.348136 7.158557 6.780306 3.387529 2.149876 20 H 8.140365 8.195071 8.146770 2.149972 1.083284 21 H 7.140680 7.419737 7.689661 1.083231 2.149841 22 H 4.886130 5.241590 5.650565 2.146329 3.391359 16 17 18 19 20 16 C 0.000000 17 C 1.389317 0.000000 18 H 2.146064 1.079580 0.000000 19 H 1.083254 2.139248 2.462784 0.000000 20 H 2.150064 3.394807 4.285890 2.480332 0.000000 21 H 3.387625 3.865384 4.944946 4.287063 2.480475 22 H 3.861034 3.395284 4.287868 4.944263 4.285951 21 22 21 H 0.000000 22 H 2.463411 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6173158 0.6148094 0.4710535 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.1025689844 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000808 0.001807 0.006356 Rot= 1.000000 -0.000499 0.000180 -0.000422 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893140271 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851515 0.000662928 -0.001470260 2 6 -0.000798833 -0.001187270 0.001355605 3 7 -0.000938339 0.001116380 0.001730417 4 6 0.000880330 -0.000530519 -0.001592423 5 8 -0.000037829 -0.000014104 -0.000011033 6 6 0.000015799 -0.000013966 0.000013173 7 6 0.000015521 0.000021325 -0.000006305 8 6 -0.000040180 -0.000057862 0.000020888 9 8 0.000005218 0.000028552 -0.000012344 10 1 0.000002336 0.000002389 -0.000000859 11 1 -0.000000116 -0.000004219 0.000002403 12 1 0.000005127 0.000004396 0.000000905 13 1 -0.000000973 -0.000002648 0.000000758 14 6 0.000015642 0.000009160 -0.000006987 15 6 -0.000023216 0.000003581 -0.000006567 16 6 0.000007069 -0.000015988 0.000002461 17 6 0.000021656 -0.000019846 -0.000027815 18 1 0.000008923 0.000007068 0.000006647 19 1 0.000000078 -0.000000589 -0.000004462 20 1 -0.000000363 -0.000003697 0.000002660 21 1 -0.000007465 0.000000434 0.000002961 22 1 0.000018103 -0.000005504 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730417 RMS 0.000491413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001715841 RMS 0.000245460 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 25 out of 61 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= -4.66D-05 DEPred=-4.67D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 1.1548D+00 2.4341D-01 Trust test= 9.99D-01 RLast= 8.11D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00584 0.00903 0.01861 0.01939 Eigenvalues --- 0.02010 0.02199 0.02231 0.02261 0.02295 Eigenvalues --- 0.02584 0.02757 0.02763 0.03538 0.03703 Eigenvalues --- 0.04808 0.05109 0.05537 0.08399 0.08615 Eigenvalues --- 0.08989 0.10419 0.14736 0.15018 0.15312 Eigenvalues --- 0.15898 0.15978 0.19147 0.19586 0.21043 Eigenvalues --- 0.21650 0.22082 0.23706 0.25032 0.25873 Eigenvalues --- 0.28736 0.28910 0.29636 0.31120 0.34603 Eigenvalues --- 0.34660 0.34692 0.34712 0.35550 0.35587 Eigenvalues --- 0.35612 0.35825 0.36159 0.36675 0.37972 Eigenvalues --- 0.39416 0.42995 0.44792 0.46846 0.47114 Eigenvalues --- 0.48438 0.49098 0.95732 1.005091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62119013D-07 EMin= 6.19830576D-04 Quartic linear search produced a step of 0.00540. Iteration 1 RMS(Cart)= 0.00110080 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.00004 0.00001 -0.00008 -0.00007 2.63441 R2 2.62554 0.00000 -0.00000 -0.00000 -0.00000 2.62554 R3 2.04028 0.00001 -0.00001 0.00005 0.00004 2.04032 R4 2.70813 -0.00001 0.00001 -0.00003 -0.00002 2.70810 R5 2.63507 -0.00004 0.00001 -0.00009 -0.00008 2.63499 R6 2.65994 -0.00006 0.00001 -0.00015 -0.00014 2.65980 R7 2.66179 -0.00000 0.00001 0.00003 0.00005 2.66184 R8 2.27644 -0.00000 0.00000 0.00000 0.00000 2.27644 R9 2.87033 0.00002 -0.00000 0.00009 0.00009 2.87042 R10 2.88632 0.00001 -0.00001 -0.00001 -0.00002 2.88630 R11 2.06127 0.00000 -0.00000 -0.00001 -0.00001 2.06126 R12 2.06170 -0.00000 -0.00000 0.00003 0.00003 2.06173 R13 2.87029 0.00003 -0.00001 0.00013 0.00012 2.87041 R14 2.06192 0.00000 0.00000 0.00004 0.00004 2.06196 R15 2.06103 0.00000 -0.00000 -0.00002 -0.00002 2.06101 R16 2.27588 -0.00003 -0.00000 -0.00005 -0.00005 2.27583 R17 2.62732 0.00000 -0.00000 0.00002 0.00001 2.62734 R18 2.04701 0.00000 -0.00000 -0.00000 -0.00000 2.04701 R19 2.62766 0.00000 -0.00000 -0.00000 -0.00001 2.62766 R20 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R21 2.62543 0.00001 -0.00000 0.00001 0.00001 2.62544 R22 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04705 R23 2.04011 0.00001 -0.00001 0.00003 0.00003 2.04014 A1 2.08834 -0.00000 0.00000 0.00003 0.00003 2.08837 A2 2.09632 -0.00001 0.00001 -0.00009 -0.00008 2.09624 A3 2.09848 0.00001 -0.00001 0.00006 0.00005 2.09853 A4 2.08993 -0.00004 -0.00000 -0.00017 -0.00017 2.08976 A5 2.09725 0.00003 -0.00001 0.00002 0.00001 2.09726 A6 2.09562 0.00003 0.00001 0.00016 0.00018 2.09580 A7 2.16379 -0.00003 0.00002 -0.00013 -0.00011 2.16368 A8 2.15875 0.00002 0.00000 0.00004 0.00004 2.15879 A9 1.95817 0.00006 -0.00002 0.00010 0.00008 1.95826 A10 2.18811 -0.00004 0.00001 -0.00019 -0.00017 2.18794 A11 1.89259 -0.00001 0.00001 0.00001 0.00001 1.89261 A12 2.20246 0.00005 -0.00002 0.00018 0.00016 2.20262 A13 1.84066 -0.00001 0.00000 -0.00005 -0.00005 1.84061 A14 1.89097 0.00001 0.00000 0.00022 0.00022 1.89119 A15 1.89115 0.00000 -0.00001 -0.00015 -0.00016 1.89099 A16 1.98662 -0.00008 -0.00002 0.00028 0.00026 1.98687 A17 1.98244 0.00008 0.00002 -0.00026 -0.00024 1.98220 A18 1.86851 -0.00000 0.00000 -0.00003 -0.00003 1.86848 A19 1.84068 0.00001 0.00000 0.00003 0.00003 1.84071 A20 1.98240 -0.00009 -0.00003 -0.00021 -0.00024 1.98217 A21 1.98676 0.00008 0.00003 0.00019 0.00023 1.98699 A22 1.89160 0.00000 -0.00000 -0.00021 -0.00021 1.89139 A23 1.89030 -0.00001 -0.00000 0.00020 0.00020 1.89050 A24 1.86858 0.00000 0.00000 -0.00001 -0.00001 1.86857 A25 1.89196 -0.00004 0.00001 -0.00013 -0.00012 1.89183 A26 2.18817 0.00000 0.00001 -0.00003 -0.00001 2.18816 A27 2.20305 0.00003 -0.00002 0.00016 0.00014 2.20319 A28 2.10277 0.00000 0.00001 -0.00000 0.00000 2.10277 A29 2.08241 0.00001 -0.00001 0.00008 0.00007 2.08249 A30 2.09800 -0.00001 0.00000 -0.00008 -0.00008 2.09792 A31 2.08701 -0.00001 -0.00001 -0.00007 -0.00008 2.08693 A32 2.09815 0.00000 0.00000 0.00001 0.00001 2.09816 A33 2.09803 0.00001 0.00000 0.00006 0.00006 2.09809 A34 2.10335 0.00001 0.00001 0.00006 0.00006 2.10341 A35 2.09776 -0.00001 0.00000 -0.00007 -0.00007 2.09769 A36 2.08207 -0.00000 -0.00001 0.00001 0.00000 2.08207 A37 2.08759 -0.00001 0.00000 -0.00003 -0.00003 2.08757 A38 2.09722 0.00000 0.00001 -0.00004 -0.00003 2.09719 A39 2.09825 0.00001 -0.00001 0.00007 0.00006 2.09831 D1 3.12212 0.00034 0.00007 0.00001 0.00009 3.12221 D2 0.01022 -0.00031 -0.00007 -0.00031 -0.00037 0.00985 D3 -0.00944 0.00038 0.00007 -0.00001 0.00006 -0.00938 D4 -3.12134 -0.00027 -0.00007 -0.00033 -0.00040 -3.12174 D5 -0.00237 0.00012 0.00002 0.00002 0.00004 -0.00233 D6 3.14121 0.00009 0.00001 0.00022 0.00023 3.14144 D7 3.12918 0.00008 0.00002 0.00005 0.00007 3.12925 D8 -0.01043 0.00004 0.00001 0.00025 0.00026 -0.01017 D9 2.51327 -0.00172 0.00000 0.00000 0.00000 2.51327 D10 -0.70975 -0.00101 0.00003 0.00014 0.00017 -0.70958 D11 -0.65798 -0.00107 0.00014 0.00032 0.00046 -0.65752 D12 2.40218 -0.00036 0.00017 0.00045 0.00063 2.40281 D13 -0.01300 0.00031 0.00007 0.00035 0.00043 -0.01257 D14 -3.13807 0.00027 0.00007 0.00018 0.00024 -3.13783 D15 -3.12481 -0.00034 -0.00006 0.00004 -0.00003 -3.12484 D16 0.03330 -0.00038 -0.00007 -0.00014 -0.00021 0.03309 D17 -0.05109 0.00041 -0.00000 -0.00001 -0.00001 -0.05110 D18 3.09713 0.00037 0.00000 -0.00026 -0.00026 3.09687 D19 -3.11952 -0.00023 -0.00003 -0.00013 -0.00016 -3.11968 D20 0.02870 -0.00027 -0.00003 -0.00038 -0.00041 0.02829 D21 -3.10648 -0.00037 -0.00004 -0.00104 -0.00108 -3.10756 D22 0.03329 -0.00040 -0.00006 -0.00070 -0.00076 0.03253 D23 -0.03780 0.00027 -0.00001 -0.00093 -0.00094 -0.03874 D24 3.10197 0.00023 -0.00002 -0.00059 -0.00062 3.10135 D25 -0.00770 0.00016 0.00005 0.00151 0.00156 -0.00614 D26 2.12555 0.00007 0.00003 0.00193 0.00196 2.12751 D27 -2.13612 0.00007 0.00003 0.00193 0.00195 -2.13416 D28 3.14059 0.00012 0.00006 0.00125 0.00131 -3.14128 D29 -1.00934 0.00002 0.00004 0.00167 0.00171 -1.00763 D30 1.01218 0.00003 0.00003 0.00167 0.00171 1.01388 D31 -0.01372 -0.00000 -0.00006 -0.00198 -0.00203 -0.01575 D32 2.05517 -0.00004 -0.00008 -0.00232 -0.00240 2.05277 D33 -2.08343 -0.00004 -0.00007 -0.00235 -0.00242 -2.08585 D34 -2.08415 0.00004 -0.00005 -0.00237 -0.00242 -2.08657 D35 -0.01527 0.00000 -0.00007 -0.00272 -0.00279 -0.01805 D36 2.12933 -0.00000 -0.00006 -0.00275 -0.00281 2.12651 D37 2.05463 0.00004 -0.00005 -0.00234 -0.00239 2.05223 D38 -2.15967 0.00000 -0.00007 -0.00268 -0.00276 -2.16243 D39 -0.01508 -0.00000 -0.00007 -0.00271 -0.00278 -0.01786 D40 0.03078 -0.00015 0.00004 0.00182 0.00186 0.03264 D41 -3.10897 -0.00012 0.00006 0.00148 0.00154 -3.10743 D42 -2.09784 -0.00006 0.00008 0.00216 0.00223 -2.09561 D43 1.04559 -0.00003 0.00010 0.00182 0.00191 1.04750 D44 2.16386 -0.00006 0.00008 0.00217 0.00225 2.16611 D45 -0.97589 -0.00002 0.00010 0.00183 0.00193 -0.97396 D46 -0.00264 0.00007 0.00002 0.00021 0.00023 -0.00241 D47 3.14064 -0.00002 -0.00000 0.00018 0.00018 3.14082 D48 3.13696 0.00010 0.00003 0.00001 0.00004 3.13699 D49 -0.00295 0.00002 0.00000 -0.00002 -0.00001 -0.00296 D50 -0.00019 -0.00006 -0.00001 -0.00016 -0.00017 -0.00036 D51 -3.13945 -0.00010 -0.00002 -0.00019 -0.00021 -3.13966 D52 3.13971 0.00002 0.00001 -0.00013 -0.00012 3.13959 D53 0.00046 -0.00002 -0.00000 -0.00016 -0.00016 0.00030 D54 0.00798 -0.00012 -0.00003 -0.00012 -0.00015 0.00783 D55 3.13304 -0.00008 -0.00002 0.00006 0.00003 3.13307 D56 -3.13593 -0.00008 -0.00002 -0.00009 -0.00011 -3.13604 D57 -0.01087 -0.00004 -0.00002 0.00009 0.00007 -0.01080 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005781 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-7.217859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385919 -1.126533 0.647165 2 6 0 0.019934 0.004388 1.354080 3 7 0 1.269482 -0.006411 2.055646 4 6 0 2.118333 1.110741 2.167423 5 8 0 1.929428 2.183974 1.653959 6 6 0 3.306420 0.726730 3.032425 7 6 0 3.068401 -0.729221 3.427896 8 6 0 1.742876 -1.110283 2.791496 9 8 0 1.183116 -2.171678 2.893897 10 1 0 3.835526 -1.412322 3.059813 11 1 0 2.989641 -0.886534 4.504251 12 1 0 4.217601 0.883020 2.453542 13 1 0 3.346695 1.408861 3.882953 14 6 0 -1.608301 -1.122431 -0.013240 15 6 0 -2.428790 -0.000805 0.028744 16 6 0 -2.020508 1.121859 0.740368 17 6 0 -0.802025 1.129458 1.407798 18 1 0 -0.486131 2.006488 1.952365 19 1 0 -2.652709 2.000546 0.781226 20 1 0 -3.380702 -0.002017 -0.488326 21 1 0 -1.918196 -2.004086 -0.560998 22 1 0 0.243028 -2.003744 0.621435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394068 0.000000 3 N 2.445166 1.433067 0.000000 4 C 3.686171 2.507753 1.407506 0.000000 5 O 4.163402 2.913193 2.322643 1.204640 0.000000 6 C 4.770473 3.760268 2.375018 1.518961 2.433071 7 C 4.452263 3.759262 2.375213 2.424228 3.595944 8 C 3.021620 2.505431 1.408585 2.337389 3.490118 9 O 2.932917 2.908486 2.323468 3.489509 4.589786 10 H 4.870641 4.413087 3.093464 3.179773 4.306156 11 H 5.131191 4.420009 3.119172 3.195161 4.321601 12 H 5.337948 4.427327 3.104967 2.130879 2.750918 13 H 5.552563 4.408524 3.107550 2.130913 2.752791 14 C 1.389378 2.406332 3.715834 4.861086 5.121269 15 C 2.413096 2.784383 4.217295 5.146437 5.138935 16 C 2.781337 2.405990 3.718465 4.377970 4.191030 17 C 2.416858 1.394376 2.449703 3.017594 2.938271 18 H 3.395498 2.149989 2.672940 2.762580 2.440384 19 H 3.864574 3.384646 4.586459 5.047389 4.668114 20 H 3.394496 3.867664 5.300568 6.207304 6.129064 21 H 2.139540 3.384943 4.582446 5.782733 6.103285 22 H 1.079693 2.149217 2.664565 3.950553 4.631094 6 7 8 9 10 6 C 0.000000 7 C 1.527365 0.000000 8 C 2.424321 1.518957 0.000000 9 O 3.595605 2.433133 1.204315 0.000000 10 H 2.203689 1.091142 2.131292 2.763952 0.000000 11 H 2.206636 1.090638 2.130263 2.740141 1.754530 12 H 1.090771 2.206659 3.195581 4.328186 2.404608 13 H 1.091019 2.203616 3.179561 4.298787 2.979192 14 C 6.070416 5.819586 4.370021 4.164658 6.258031 15 C 6.514909 6.504148 5.125089 5.095847 7.100804 16 C 5.812557 6.045354 4.832457 5.074277 6.789332 17 C 4.436319 4.745070 3.661637 4.128774 5.540458 18 H 4.145812 4.721864 3.922611 4.596732 5.620625 19 H 6.496285 6.869323 5.748009 6.048503 7.677032 20 H 7.592389 7.580010 6.183570 6.080732 8.164080 21 H 6.904104 6.511736 5.043961 4.645700 6.823912 22 H 4.759489 4.181311 2.785136 2.464965 4.381953 11 12 13 14 15 11 H 0.000000 12 H 2.973990 0.000000 13 H 2.404650 1.754480 0.000000 14 C 6.450151 6.636865 6.792625 0.000000 15 C 7.083366 7.129888 7.085077 1.390327 0.000000 16 C 6.580429 6.473485 6.226161 2.403056 1.390496 17 C 5.294240 5.133318 4.839043 2.782164 2.413638 18 H 5.192561 4.861939 4.333000 3.861736 3.391676 19 H 7.350664 7.158678 6.779650 3.387470 2.149832 20 H 8.141835 8.195858 8.145952 2.149986 1.083282 21 H 7.140906 7.420973 7.688692 1.083231 2.149799 22 H 4.885520 5.242829 5.649436 2.146380 3.391410 16 17 18 19 20 16 C 0.000000 17 C 1.389324 0.000000 18 H 2.146117 1.079594 0.000000 19 H 1.083254 2.139256 2.462856 0.000000 20 H 2.150097 3.394863 4.285978 2.480322 0.000000 21 H 3.387559 3.865371 4.944948 4.286975 2.480420 22 H 3.860976 3.395212 4.287775 4.944206 4.286013 21 22 21 H 0.000000 22 H 2.463542 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6173854 0.6148430 0.4710587 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.1118255221 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000057 -0.000435 0.000169 Rot= 1.000000 0.000090 0.000017 0.000051 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893140340 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837391 0.000622734 -0.001487697 2 6 -0.000761927 -0.001199752 0.001327799 3 7 -0.000960333 0.001096282 0.001740323 4 6 0.000887697 -0.000525602 -0.001580567 5 8 0.000002225 0.000008735 -0.000003607 6 6 -0.000001319 0.000005310 0.000001881 7 6 -0.000001868 -0.000005788 -0.000001682 8 6 0.000000604 0.000001349 -0.000001570 9 8 0.000003035 0.000000966 0.000003133 10 1 0.000001002 0.000000805 0.000000701 11 1 -0.000001795 -0.000000068 0.000000436 12 1 -0.000003094 -0.000002732 -0.000001007 13 1 -0.000001310 -0.000000165 0.000000088 14 6 -0.000001439 -0.000001537 -0.000000162 15 6 0.000005638 0.000000036 -0.000000132 16 6 -0.000006757 -0.000000154 -0.000000833 17 6 0.000000428 -0.000000334 0.000006479 18 1 -0.000002913 0.000000163 -0.000003412 19 1 0.000002148 0.000002541 0.000000501 20 1 0.000001107 0.000000525 0.000000694 21 1 0.000003247 -0.000002505 -0.000000512 22 1 -0.000001766 -0.000000809 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740323 RMS 0.000489293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713488 RMS 0.000244801 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.89D-08 DEPred=-7.22D-08 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.02D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00584 0.00921 0.01876 0.01942 Eigenvalues --- 0.02022 0.02198 0.02232 0.02275 0.02312 Eigenvalues --- 0.02585 0.02756 0.02777 0.03548 0.03720 Eigenvalues --- 0.04802 0.05107 0.05548 0.08399 0.08614 Eigenvalues --- 0.08986 0.10425 0.14941 0.15053 0.15335 Eigenvalues --- 0.15892 0.15978 0.19202 0.19621 0.20966 Eigenvalues --- 0.21654 0.22129 0.23775 0.25166 0.25875 Eigenvalues --- 0.28484 0.29012 0.29401 0.31399 0.34600 Eigenvalues --- 0.34660 0.34691 0.34728 0.35571 0.35583 Eigenvalues --- 0.35612 0.35776 0.36105 0.36657 0.37985 Eigenvalues --- 0.39478 0.42969 0.44916 0.46846 0.47135 Eigenvalues --- 0.48478 0.49569 0.95623 1.006761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.35518857D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97462 0.02538 Iteration 1 RMS(Cart)= 0.00007597 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 0.00000 0.00000 0.00001 0.00001 2.63442 R2 2.62554 -0.00000 0.00000 -0.00001 -0.00001 2.62553 R3 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R4 2.70810 0.00001 0.00000 0.00002 0.00002 2.70812 R5 2.63499 -0.00000 0.00000 -0.00000 -0.00000 2.63499 R6 2.65980 -0.00001 0.00000 -0.00001 -0.00001 2.65979 R7 2.66184 -0.00001 -0.00000 0.00000 0.00000 2.66184 R8 2.27644 0.00001 -0.00000 0.00001 0.00001 2.27645 R9 2.87042 -0.00000 -0.00000 -0.00000 -0.00001 2.87041 R10 2.88630 0.00001 0.00000 0.00000 0.00000 2.88630 R11 2.06126 -0.00000 0.00000 -0.00001 -0.00001 2.06125 R12 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R13 2.87041 -0.00000 -0.00000 -0.00001 -0.00001 2.87040 R14 2.06196 0.00000 -0.00000 0.00000 -0.00000 2.06196 R15 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R16 2.27583 -0.00000 0.00000 -0.00000 -0.00000 2.27582 R17 2.62734 0.00000 -0.00000 0.00000 0.00000 2.62734 R18 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R19 2.62766 0.00000 0.00000 0.00000 0.00000 2.62766 R20 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62544 0.00000 -0.00000 0.00001 0.00000 2.62545 R22 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R23 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 A1 2.08837 -0.00001 -0.00000 0.00000 0.00000 2.08837 A2 2.09624 0.00000 0.00000 0.00001 0.00001 2.09625 A3 2.09853 0.00000 -0.00000 -0.00001 -0.00002 2.09852 A4 2.08976 -0.00001 0.00000 -0.00003 -0.00003 2.08973 A5 2.09726 0.00002 -0.00000 0.00000 0.00000 2.09726 A6 2.09580 0.00001 -0.00000 0.00003 0.00002 2.09582 A7 2.16368 0.00001 0.00000 0.00000 0.00000 2.16368 A8 2.15879 0.00000 -0.00000 -0.00000 -0.00000 2.15878 A9 1.95826 0.00003 -0.00000 -0.00000 -0.00000 1.95825 A10 2.18794 0.00001 0.00000 0.00001 0.00001 2.18795 A11 1.89261 -0.00002 -0.00000 0.00000 0.00000 1.89261 A12 2.20262 0.00000 -0.00000 -0.00001 -0.00001 2.20261 A13 1.84061 0.00000 0.00000 0.00000 0.00000 1.84061 A14 1.89119 0.00000 -0.00001 -0.00002 -0.00002 1.89117 A15 1.89099 -0.00001 0.00000 0.00000 0.00000 1.89100 A16 1.98687 -0.00008 -0.00001 -0.00002 -0.00003 1.98685 A17 1.98220 0.00008 0.00001 0.00001 0.00002 1.98222 A18 1.86848 0.00000 0.00000 0.00002 0.00002 1.86850 A19 1.84071 0.00000 -0.00000 -0.00000 -0.00000 1.84071 A20 1.98217 -0.00008 0.00001 -0.00001 -0.00000 1.98217 A21 1.98699 0.00008 -0.00001 0.00000 -0.00000 1.98698 A22 1.89139 0.00000 0.00001 0.00002 0.00003 1.89141 A23 1.89050 -0.00001 -0.00001 -0.00002 -0.00002 1.89047 A24 1.86857 0.00000 0.00000 0.00001 0.00001 1.86857 A25 1.89183 -0.00001 0.00000 0.00000 0.00001 1.89184 A26 2.18816 0.00001 0.00000 0.00001 0.00001 2.18817 A27 2.20319 0.00000 -0.00000 -0.00001 -0.00002 2.20318 A28 2.10277 -0.00000 -0.00000 -0.00001 -0.00001 2.10276 A29 2.08249 -0.00000 -0.00000 -0.00002 -0.00002 2.08247 A30 2.09792 0.00001 0.00000 0.00003 0.00003 2.09795 A31 2.08693 0.00001 0.00000 0.00001 0.00001 2.08694 A32 2.09816 -0.00000 -0.00000 -0.00000 -0.00000 2.09816 A33 2.09809 -0.00000 -0.00000 -0.00001 -0.00001 2.09808 A34 2.10341 -0.00000 -0.00000 -0.00000 -0.00001 2.10341 A35 2.09769 0.00000 0.00000 0.00002 0.00002 2.09772 A36 2.08207 -0.00000 -0.00000 -0.00002 -0.00002 2.08206 A37 2.08757 -0.00001 0.00000 -0.00001 -0.00000 2.08756 A38 2.09719 0.00001 0.00000 0.00002 0.00002 2.09721 A39 2.09831 0.00000 -0.00000 -0.00002 -0.00002 2.09830 D1 3.12221 0.00034 -0.00000 -0.00004 -0.00005 3.12217 D2 0.00985 -0.00030 0.00001 0.00004 0.00005 0.00990 D3 -0.00938 0.00038 -0.00000 -0.00005 -0.00005 -0.00943 D4 -3.12174 -0.00026 0.00001 0.00003 0.00004 -3.12170 D5 -0.00233 0.00012 -0.00000 -0.00002 -0.00002 -0.00235 D6 3.14144 0.00008 -0.00001 -0.00002 -0.00003 3.14141 D7 3.12925 0.00008 -0.00000 -0.00001 -0.00001 3.12924 D8 -0.01017 0.00004 -0.00001 -0.00001 -0.00002 -0.01019 D9 2.51327 -0.00171 -0.00000 0.00000 -0.00000 2.51327 D10 -0.70958 -0.00101 -0.00000 -0.00005 -0.00005 -0.70964 D11 -0.65752 -0.00108 -0.00001 -0.00009 -0.00010 -0.65762 D12 2.40281 -0.00037 -0.00002 -0.00013 -0.00015 2.40266 D13 -0.01257 0.00030 -0.00001 -0.00003 -0.00004 -0.01262 D14 -3.13783 0.00026 -0.00001 0.00000 -0.00001 -3.13784 D15 -3.12484 -0.00034 0.00000 0.00005 0.00005 -3.12478 D16 0.03309 -0.00038 0.00001 0.00008 0.00009 0.03318 D17 -0.05110 0.00040 0.00000 -0.00007 -0.00007 -0.05117 D18 3.09687 0.00036 0.00001 -0.00007 -0.00006 3.09681 D19 -3.11968 -0.00023 0.00000 -0.00002 -0.00002 -3.11970 D20 0.02829 -0.00027 0.00001 -0.00002 -0.00001 0.02828 D21 -3.10756 -0.00036 0.00003 0.00005 0.00008 -3.10748 D22 0.03253 -0.00040 0.00002 0.00003 0.00005 0.03258 D23 -0.03874 0.00027 0.00002 0.00001 0.00003 -0.03871 D24 3.10135 0.00023 0.00002 -0.00002 -0.00000 3.10135 D25 -0.00614 0.00016 -0.00004 0.00003 -0.00001 -0.00615 D26 2.12751 0.00006 -0.00005 -0.00000 -0.00005 2.12746 D27 -2.13416 0.00006 -0.00005 0.00002 -0.00003 -2.13419 D28 -3.14128 0.00012 -0.00003 0.00003 -0.00000 -3.14129 D29 -1.00763 0.00002 -0.00004 -0.00000 -0.00004 -1.00768 D30 1.01388 0.00002 -0.00004 0.00002 -0.00003 1.01386 D31 -0.01575 -0.00000 0.00005 -0.00003 0.00003 -0.01572 D32 2.05277 -0.00004 0.00006 -0.00001 0.00005 2.05282 D33 -2.08585 -0.00004 0.00006 -0.00000 0.00006 -2.08579 D34 -2.08657 0.00004 0.00006 0.00001 0.00007 -2.08650 D35 -0.01805 0.00000 0.00007 0.00003 0.00010 -0.01796 D36 2.12651 0.00000 0.00007 0.00003 0.00010 2.12662 D37 2.05223 0.00004 0.00006 -0.00002 0.00004 2.05228 D38 -2.16243 0.00000 0.00007 0.00000 0.00007 -2.16236 D39 -0.01786 0.00000 0.00007 0.00001 0.00008 -0.01779 D40 0.03264 -0.00016 -0.00005 0.00001 -0.00003 0.03261 D41 -3.10743 -0.00012 -0.00004 0.00004 -0.00000 -3.10744 D42 -2.09561 -0.00006 -0.00006 0.00001 -0.00004 -2.09565 D43 1.04750 -0.00002 -0.00005 0.00003 -0.00001 1.04749 D44 2.16611 -0.00006 -0.00006 0.00000 -0.00005 2.16606 D45 -0.97396 -0.00002 -0.00005 0.00002 -0.00002 -0.97399 D46 -0.00241 0.00006 -0.00001 -0.00001 -0.00002 -0.00243 D47 3.14082 -0.00002 -0.00000 0.00000 -0.00000 3.14082 D48 3.13699 0.00010 -0.00000 -0.00001 -0.00001 3.13698 D49 -0.00296 0.00002 0.00000 0.00000 0.00000 -0.00296 D50 -0.00036 -0.00006 0.00000 0.00002 0.00002 -0.00034 D51 -3.13966 -0.00010 0.00001 -0.00001 -0.00000 -3.13966 D52 3.13959 0.00002 0.00000 0.00000 0.00001 3.13960 D53 0.00030 -0.00002 0.00000 -0.00002 -0.00002 0.00028 D54 0.00783 -0.00012 0.00000 0.00000 0.00001 0.00784 D55 3.13307 -0.00008 -0.00000 -0.00003 -0.00003 3.13304 D56 -3.13604 -0.00008 0.00000 0.00003 0.00003 -3.13601 D57 -0.01080 -0.00004 -0.00000 -0.00000 -0.00001 -0.01080 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.901083D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0797 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4331 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4075 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2046 -DE/DX = 0.0 ! ! R9 R(4,6) 1.519 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5274 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.091 -DE/DX = 0.0 ! ! R13 R(7,8) 1.519 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0911 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0906 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3903 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3905 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.6547 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1057 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.2371 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7344 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1641 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.0802 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.9697 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6894 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.1999 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.3596 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.4383 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.201 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4591 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3574 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3459 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.8395 -DE/DX = -0.0001 ! ! A17 A(7,6,13) 113.5716 -DE/DX = 0.0001 ! ! A18 A(12,6,13) 107.0559 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4651 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5698 -DE/DX = -0.0001 ! ! A21 A(6,7,11) 113.8461 -DE/DX = 0.0001 ! ! A22 A(8,7,10) 108.3685 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3174 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.061 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.3941 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.3721 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.2337 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.48 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.3178 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2021 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.5722 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.2158 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.2119 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.5168 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1891 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.294 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.6087 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.1602 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.2245 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.8895 -DE/DX = 0.0003 ! ! D2 D(14,1,2,17) 0.5641 -DE/DX = -0.0003 ! ! D3 D(22,1,2,3) -0.5374 -DE/DX = 0.0004 ! ! D4 D(22,1,2,17) -178.8628 -DE/DX = -0.0003 ! ! D5 D(2,1,14,15) -0.1332 -DE/DX = 0.0001 ! ! D6 D(2,1,14,21) 179.9912 -DE/DX = 0.0001 ! ! D7 D(22,1,14,15) 179.2929 -DE/DX = 0.0001 ! ! D8 D(22,1,14,21) -0.5827 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 143.9999 -DE/DX = -0.0017 ! ! D10 D(1,2,3,8) -40.656 -DE/DX = -0.001 ! ! D11 D(17,2,3,4) -37.6733 -DE/DX = -0.0011 ! ! D12 D(17,2,3,8) 137.6708 -DE/DX = -0.0004 ! ! D13 D(1,2,17,16) -0.7205 -DE/DX = 0.0003 ! ! D14 D(1,2,17,18) -179.7844 -DE/DX = 0.0003 ! ! D15 D(3,2,17,16) -179.04 -DE/DX = -0.0003 ! ! D16 D(3,2,17,18) 1.896 -DE/DX = -0.0004 ! ! D17 D(2,3,4,5) -2.928 -DE/DX = 0.0004 ! ! D18 D(2,3,4,6) 177.4378 -DE/DX = 0.0004 ! ! D19 D(8,3,4,5) -178.7447 -DE/DX = -0.0002 ! ! D20 D(8,3,4,6) 1.6211 -DE/DX = -0.0003 ! ! D21 D(2,3,8,7) -178.05 -DE/DX = -0.0004 ! ! D22 D(2,3,8,9) 1.8641 -DE/DX = -0.0004 ! ! D23 D(4,3,8,7) -2.2196 -DE/DX = 0.0003 ! ! D24 D(4,3,8,9) 177.6945 -DE/DX = 0.0002 ! ! D25 D(3,4,6,7) -0.3519 -DE/DX = 0.0002 ! ! D26 D(3,4,6,12) 121.8972 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -122.2784 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -179.9822 -DE/DX = 0.0001 ! ! D29 D(5,4,6,12) -57.7331 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.0913 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.9025 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 117.615 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.5104 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.5518 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -1.0344 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 121.8403 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 117.5844 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.8982 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -1.0235 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 1.8703 -DE/DX = -0.0002 ! ! D41 D(6,7,8,9) -178.0429 -DE/DX = -0.0001 ! ! D42 D(10,7,8,3) -120.0695 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 60.0173 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 124.1091 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -55.804 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.138 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) 179.9558 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.7365 -DE/DX = 0.0001 ! ! D49 D(21,14,15,20) -0.1697 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0209 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.8891 -DE/DX = -0.0001 ! ! D52 D(20,15,16,17) 179.8853 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.017 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.4485 -DE/DX = -0.0001 ! ! D55 D(15,16,17,18) 179.5119 -DE/DX = -0.0001 ! ! D56 D(19,16,17,2) -179.682 -DE/DX = -0.0001 ! ! D57 D(19,16,17,18) -0.6187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01729618 RMS(Int)= 0.00736324 Iteration 2 RMS(Cart)= 0.00015719 RMS(Int)= 0.00736253 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00736253 Iteration 1 RMS(Cart)= 0.01017538 RMS(Int)= 0.00433036 Iteration 2 RMS(Cart)= 0.00598627 RMS(Int)= 0.00482617 Iteration 3 RMS(Cart)= 0.00352099 RMS(Int)= 0.00549591 Iteration 4 RMS(Cart)= 0.00207071 RMS(Int)= 0.00597815 Iteration 5 RMS(Cart)= 0.00121770 RMS(Int)= 0.00628488 Iteration 6 RMS(Cart)= 0.00071605 RMS(Int)= 0.00647202 Iteration 7 RMS(Cart)= 0.00042105 RMS(Int)= 0.00658418 Iteration 8 RMS(Cart)= 0.00024758 RMS(Int)= 0.00665083 Iteration 9 RMS(Cart)= 0.00014558 RMS(Int)= 0.00669026 Iteration 10 RMS(Cart)= 0.00008560 RMS(Int)= 0.00671352 Iteration 11 RMS(Cart)= 0.00005033 RMS(Int)= 0.00672722 Iteration 12 RMS(Cart)= 0.00002960 RMS(Int)= 0.00673529 Iteration 13 RMS(Cart)= 0.00001740 RMS(Int)= 0.00674003 Iteration 14 RMS(Cart)= 0.00001023 RMS(Int)= 0.00674283 Iteration 15 RMS(Cart)= 0.00000602 RMS(Int)= 0.00674447 Iteration 16 RMS(Cart)= 0.00000354 RMS(Int)= 0.00674543 Iteration 17 RMS(Cart)= 0.00000208 RMS(Int)= 0.00674600 Iteration 18 RMS(Cart)= 0.00000122 RMS(Int)= 0.00674634 Iteration 19 RMS(Cart)= 0.00000072 RMS(Int)= 0.00674653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398799 -1.139216 0.661396 2 6 0 0.039268 0.008975 1.320222 3 7 0 1.288551 -0.007309 2.022174 4 6 0 2.111211 1.123000 2.189560 5 8 0 1.909098 2.208937 1.708742 6 6 0 3.292006 0.735044 3.062508 7 6 0 3.072391 -0.734671 3.413872 8 6 0 1.763548 -1.119004 2.745841 9 8 0 1.216830 -2.189837 2.815887 10 1 0 3.855218 -1.398666 3.043822 11 1 0 2.977582 -0.917528 4.484924 12 1 0 4.209406 0.927884 2.504718 13 1 0 3.304277 1.390072 3.935027 14 6 0 -1.632066 -1.137571 0.021520 15 6 0 -2.436318 -0.003884 0.043400 16 6 0 -2.002464 1.131855 0.717953 17 6 0 -0.772770 1.141883 1.364513 18 1 0 -0.439399 2.027717 1.883911 19 1 0 -2.624199 2.018430 0.747881 20 1 0 -3.397325 -0.007351 -0.456584 21 1 0 -1.964150 -2.031493 -0.492462 22 1 0 0.215306 -2.027266 0.655093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394380 0.000000 3 N 2.445420 1.433077 0.000000 4 C 3.708511 2.507937 1.407972 0.000000 5 O 4.199220 2.913253 2.322728 1.204697 0.000000 6 C 4.785418 3.760723 2.376387 1.518823 2.432586 7 C 4.448477 3.759817 2.376545 2.423581 3.595212 8 C 3.003509 2.505568 1.408965 2.336001 3.488833 9 O 2.890657 2.908340 2.323478 3.488136 4.588488 10 H 4.882616 4.417435 3.093125 3.182785 4.310989 11 H 5.105729 4.416723 3.121933 3.191089 4.315510 12 H 5.376457 4.431419 3.104646 2.130684 2.750653 13 H 5.552183 4.405102 3.110439 2.131053 2.751983 14 C 1.389385 2.407188 3.716196 4.880851 5.156130 15 C 2.412961 2.785492 4.217844 5.153241 5.152920 16 C 2.780773 2.406710 3.718798 4.368985 4.176372 17 C 2.416121 1.394578 2.449939 2.999734 2.906805 18 H 3.394945 2.149927 2.673249 2.723518 2.361983 19 H 3.864015 3.385194 4.586617 5.030342 4.637923 20 H 3.394430 3.868782 5.301101 6.214800 6.144810 21 H 2.139596 3.385707 4.582660 5.809702 6.150495 22 H 1.079722 2.149340 2.664768 3.984121 4.682363 6 7 8 9 10 6 C 0.000000 7 C 1.527007 0.000000 8 C 2.423625 1.518897 0.000000 9 O 3.594733 2.432736 1.204363 0.000000 10 H 2.206871 1.091167 2.131218 2.763874 0.000000 11 H 2.202981 1.090678 2.130465 2.739472 1.754570 12 H 1.090844 2.209853 3.198455 4.332727 2.414315 13 H 1.091101 2.199978 3.175448 4.292512 2.979067 14 C 6.082827 5.813975 4.353443 4.126979 6.269990 15 C 6.517263 6.499232 5.117183 5.080410 7.108543 16 C 5.803947 6.042024 4.833378 5.079253 6.791586 17 C 4.423924 4.744111 3.667777 4.143109 5.540103 18 H 4.121101 4.722737 3.936719 4.625953 5.615090 19 H 6.481208 6.865728 5.752188 6.061325 7.676636 20 H 7.594887 7.574078 6.174618 6.063228 8.172392 21 H 6.922334 6.504456 5.021451 4.592263 6.838919 22 H 4.784567 4.176673 2.755580 2.387155 4.398877 11 12 13 14 15 11 H 0.000000 12 H 2.973912 0.000000 13 H 2.394605 1.754611 0.000000 14 C 6.420222 6.674966 6.787636 0.000000 15 C 7.062025 7.147861 7.074059 1.390161 0.000000 16 C 6.571978 6.466951 6.211098 2.402605 1.390379 17 C 5.295590 5.115461 4.826122 2.781714 2.413610 18 H 5.207255 4.817305 4.316108 3.861348 3.391544 19 H 7.346107 7.139602 6.760145 3.387075 2.149732 20 H 8.117042 8.216223 8.133296 2.149912 1.083296 21 H 7.101831 7.473539 7.685446 1.083306 2.149718 22 H 4.850700 5.301590 5.654901 2.146103 3.391070 16 17 18 19 20 16 C 0.000000 17 C 1.389348 0.000000 18 H 2.145972 1.079635 0.000000 19 H 1.083267 2.139243 2.462519 0.000000 20 H 2.150108 3.394911 4.285877 2.480373 0.000000 21 H 3.387232 3.864979 4.944613 4.286723 2.480409 22 H 3.860376 3.394566 4.287368 4.943588 4.285673 21 22 21 H 0.000000 22 H 2.463114 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6175685 0.6183352 0.4692240 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.4848197517 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004606 0.030463 -0.010969 Rot= 0.999981 -0.005507 -0.000337 -0.002917 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892542474 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001670521 0.000260820 -0.003061740 2 6 -0.002272284 -0.002522191 0.003969243 3 7 -0.001004749 0.001960108 0.002251821 4 6 0.001257667 -0.000956806 -0.002156944 5 8 0.000636263 0.000307686 0.000085094 6 6 -0.000120883 0.000143373 0.000156882 7 6 -0.000160784 0.000035786 0.000127313 8 6 0.000211576 -0.000239825 -0.000472311 9 8 0.000503454 -0.000238871 0.000722962 10 1 0.000107153 0.000250843 -0.000116937 11 1 -0.000079085 -0.000310363 -0.000069044 12 1 0.000020893 -0.000302444 0.000039734 13 1 0.000028897 0.000234188 -0.000218792 14 6 0.000039291 0.000302930 -0.000048086 15 6 -0.000328025 -0.000116002 -0.000018788 16 6 0.000194653 -0.000194654 -0.000023266 17 6 -0.000121194 0.001225715 -0.000640395 18 1 -0.000308975 -0.000270882 -0.000356184 19 1 0.000023031 0.000007819 0.000059241 20 1 -0.000001798 0.000017609 -0.000042671 21 1 0.000062691 0.000018539 0.000053013 22 1 -0.000358311 0.000386624 -0.000240144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003969243 RMS 0.000966173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003006089 RMS 0.000534895 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00058 0.00589 0.00929 0.01879 0.01942 Eigenvalues --- 0.02022 0.02198 0.02232 0.02276 0.02312 Eigenvalues --- 0.02585 0.02756 0.02777 0.03550 0.03723 Eigenvalues --- 0.04801 0.05109 0.05546 0.08398 0.08610 Eigenvalues --- 0.08984 0.10424 0.14940 0.15055 0.15337 Eigenvalues --- 0.15891 0.15977 0.19135 0.19605 0.20948 Eigenvalues --- 0.21644 0.22125 0.23771 0.25161 0.25864 Eigenvalues --- 0.28462 0.29007 0.29382 0.31385 0.34600 Eigenvalues --- 0.34660 0.34691 0.34728 0.35570 0.35582 Eigenvalues --- 0.35612 0.35773 0.36104 0.36653 0.37954 Eigenvalues --- 0.39474 0.42964 0.44915 0.46843 0.47134 Eigenvalues --- 0.48474 0.49564 0.95623 1.006761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07160295D-04 EMin= 5.84722562D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01594062 RMS(Int)= 0.00012296 Iteration 2 RMS(Cart)= 0.00017959 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001813 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000212 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00059 0.00000 0.00163 0.00164 2.63664 R2 2.62556 0.00006 0.00000 -0.00008 -0.00008 2.62548 R3 2.04038 -0.00052 0.00000 -0.00146 -0.00146 2.03892 R4 2.70812 0.00138 0.00000 0.00280 0.00280 2.71092 R5 2.63537 0.00094 0.00000 0.00187 0.00188 2.63725 R6 2.66068 0.00059 0.00000 0.00152 0.00153 2.66221 R7 2.66256 0.00096 0.00000 0.00289 0.00290 2.66545 R8 2.27655 0.00014 0.00000 0.00024 0.00024 2.27678 R9 2.87016 -0.00019 0.00000 -0.00083 -0.00084 2.86932 R10 2.88563 -0.00030 0.00000 -0.00151 -0.00151 2.88411 R11 2.06140 -0.00006 0.00000 -0.00030 -0.00030 2.06109 R12 2.06188 -0.00003 0.00000 -0.00000 -0.00000 2.06188 R13 2.87030 -0.00020 0.00000 -0.00113 -0.00113 2.86917 R14 2.06201 -0.00004 0.00000 0.00020 0.00020 2.06221 R15 2.06108 -0.00001 0.00000 -0.00032 -0.00032 2.06076 R16 2.27592 0.00003 0.00000 -0.00010 -0.00010 2.27581 R17 2.62702 -0.00011 0.00000 -0.00026 -0.00027 2.62675 R18 2.04715 -0.00006 0.00000 -0.00007 -0.00007 2.04709 R19 2.62744 -0.00006 0.00000 -0.00031 -0.00031 2.62712 R20 2.04713 0.00002 0.00000 -0.00004 -0.00004 2.04709 R21 2.62549 -0.00004 0.00000 0.00002 0.00001 2.62550 R22 2.04708 -0.00001 0.00000 0.00007 0.00007 2.04714 R23 2.04021 -0.00049 0.00000 -0.00153 -0.00153 2.03868 A1 2.08920 0.00008 0.00000 0.00055 0.00057 2.08976 A2 2.09594 0.00016 0.00000 0.00150 0.00149 2.09743 A3 2.09802 -0.00024 0.00000 -0.00205 -0.00206 2.09597 A4 2.08973 0.00013 0.00000 0.00031 0.00020 2.08993 A5 2.09556 -0.00052 0.00000 -0.00172 -0.00180 2.09376 A6 2.09587 0.00048 0.00000 0.00296 0.00285 2.09872 A7 2.16333 0.00035 0.00000 0.00293 0.00292 2.16625 A8 2.15848 0.00036 0.00000 0.00070 0.00069 2.15917 A9 1.95560 -0.00059 0.00000 -0.00295 -0.00297 1.95263 A10 2.18729 0.00065 0.00000 0.00291 0.00292 2.19021 A11 1.89391 0.00023 0.00000 0.00150 0.00148 1.89538 A12 2.20195 -0.00089 0.00000 -0.00441 -0.00440 2.19755 A13 1.84034 0.00011 0.00000 0.00015 0.00011 1.84045 A14 1.89102 0.00013 0.00000 0.00032 0.00033 1.89135 A15 1.89126 -0.00021 0.00000 -0.00154 -0.00154 1.88973 A16 1.99189 -0.00044 0.00000 -0.00332 -0.00331 1.98858 A17 1.97733 0.00040 0.00000 0.00418 0.00419 1.98151 A18 1.86849 0.00001 0.00000 0.00011 0.00011 1.86860 A19 1.84032 0.00019 0.00000 0.00018 0.00015 1.84047 A20 1.98720 -0.00040 0.00000 -0.00585 -0.00585 1.98135 A21 1.98212 0.00034 0.00000 0.00669 0.00670 1.98882 A22 1.89133 0.00007 0.00000 -0.00089 -0.00090 1.89044 A23 1.89080 -0.00023 0.00000 -0.00042 -0.00042 1.89038 A24 1.86855 0.00003 0.00000 0.00018 0.00018 1.86873 A25 1.89310 0.00009 0.00000 0.00101 0.00100 1.89410 A26 2.18753 0.00095 0.00000 0.00320 0.00321 2.19073 A27 2.20256 -0.00104 0.00000 -0.00421 -0.00421 2.19836 A28 2.10278 0.00029 0.00000 0.00136 0.00135 2.10413 A29 2.08247 -0.00021 0.00000 -0.00166 -0.00165 2.08081 A30 2.09793 -0.00009 0.00000 0.00030 0.00031 2.09824 A31 2.08663 -0.00017 0.00000 -0.00168 -0.00170 2.08494 A32 2.09827 0.00009 0.00000 0.00094 0.00095 2.09921 A33 2.09827 0.00008 0.00000 0.00076 0.00076 2.09903 A34 2.10349 0.00026 0.00000 0.00167 0.00166 2.10515 A35 2.09769 -0.00008 0.00000 0.00015 0.00015 2.09783 A36 2.08200 -0.00018 0.00000 -0.00181 -0.00180 2.08020 A37 2.08832 0.00007 0.00000 0.00019 0.00020 2.08851 A38 2.09673 0.00020 0.00000 0.00197 0.00196 2.09870 A39 2.09798 -0.00027 0.00000 -0.00212 -0.00213 2.09585 D1 3.10149 0.00084 0.00000 0.01348 0.01345 3.11494 D2 0.02822 -0.00076 0.00000 -0.01273 -0.01272 0.01550 D3 -0.03257 0.00085 0.00000 0.01276 0.01273 -0.01984 D4 -3.10584 -0.00075 0.00000 -0.01344 -0.01343 -3.11927 D5 -0.00963 0.00024 0.00000 0.00356 0.00356 -0.00607 D6 3.13650 0.00018 0.00000 0.00232 0.00233 3.13883 D7 3.12442 0.00023 0.00000 0.00429 0.00428 3.12871 D8 -0.01263 0.00016 0.00000 0.00306 0.00305 -0.00958 D9 2.61799 -0.00301 0.00000 0.00000 -0.00000 2.61799 D10 -0.64819 -0.00179 0.00000 0.00696 0.00696 -0.64123 D11 -0.59193 -0.00145 0.00000 0.02603 0.02605 -0.56588 D12 2.42507 -0.00023 0.00000 0.03299 0.03301 2.45808 D13 -0.03094 0.00080 0.00000 0.01420 0.01419 -0.01676 D14 3.12946 0.00069 0.00000 0.01235 0.01234 -3.14139 D15 -3.10397 -0.00079 0.00000 -0.01199 -0.01200 -3.11598 D16 0.05642 -0.00089 0.00000 -0.01384 -0.01385 0.04258 D17 -0.07573 0.00053 0.00000 -0.00186 -0.00186 -0.07759 D18 3.07460 0.00058 0.00000 -0.00073 -0.00073 3.07387 D19 -3.10551 -0.00062 0.00000 -0.00828 -0.00828 -3.11379 D20 0.04482 -0.00057 0.00000 -0.00716 -0.00715 0.03767 D21 -3.08539 -0.00057 0.00000 -0.00872 -0.00870 -3.09410 D22 0.05704 -0.00071 0.00000 -0.01156 -0.01155 0.04549 D23 -0.05525 0.00057 0.00000 -0.00214 -0.00215 -0.05740 D24 3.08719 0.00043 0.00000 -0.00498 -0.00500 3.08219 D25 -0.01577 0.00031 0.00000 0.01319 0.01319 -0.00258 D26 2.12356 -0.00008 0.00000 0.00952 0.00952 2.13308 D27 -2.13804 -0.00011 0.00000 0.00900 0.00901 -2.12903 D28 3.13465 0.00035 0.00000 0.01428 0.01428 -3.13426 D29 -1.00920 -0.00004 0.00000 0.01061 0.01060 -0.99859 D30 1.01239 -0.00007 0.00000 0.01009 0.01009 1.02248 D31 -0.01572 0.00000 0.00000 -0.01401 -0.01400 -0.02972 D32 2.05527 -0.00001 0.00000 -0.01824 -0.01824 2.03703 D33 -2.08324 -0.00002 0.00000 -0.01730 -0.01730 -2.10054 D34 -2.08895 0.00003 0.00000 -0.01263 -0.01263 -2.10158 D35 -0.01797 0.00001 0.00000 -0.01687 -0.01687 -0.03483 D36 2.12671 -0.00000 0.00000 -0.01593 -0.01593 2.11078 D37 2.04975 0.00004 0.00000 -0.01351 -0.01351 2.03624 D38 -2.16245 0.00002 0.00000 -0.01775 -0.01775 -2.18020 D39 -0.01777 0.00001 0.00000 -0.01681 -0.01681 -0.03458 D40 0.04223 -0.00032 0.00000 0.01041 0.01041 0.05264 D41 -3.10022 -0.00017 0.00000 0.01328 0.01328 -3.08693 D42 -2.09171 0.00001 0.00000 0.01770 0.01771 -2.07400 D43 1.04903 0.00016 0.00000 0.02058 0.02058 1.06960 D44 2.16990 0.00006 0.00000 0.01819 0.01819 2.18808 D45 -0.97255 0.00021 0.00000 0.02106 0.02106 -0.95149 D46 -0.00614 0.00022 0.00000 0.00405 0.00406 -0.00208 D47 -3.14117 -0.00004 0.00000 -0.00033 -0.00033 -3.14150 D48 3.13088 0.00029 0.00000 0.00530 0.00530 3.13617 D49 -0.00415 0.00003 0.00000 0.00091 0.00091 -0.00324 D50 0.00336 -0.00018 0.00000 -0.00257 -0.00256 0.00080 D51 -3.13354 -0.00027 0.00000 -0.00452 -0.00452 -3.13806 D52 3.13839 0.00008 0.00000 0.00182 0.00182 3.14022 D53 0.00149 -0.00001 0.00000 -0.00013 -0.00013 0.00135 D54 0.01514 -0.00032 0.00000 -0.00652 -0.00652 0.00862 D55 3.13791 -0.00021 0.00000 -0.00462 -0.00463 3.13328 D56 -3.13110 -0.00023 0.00000 -0.00458 -0.00458 -3.13568 D57 -0.00833 -0.00012 0.00000 -0.00268 -0.00269 -0.01102 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.067862 0.001800 NO RMS Displacement 0.015925 0.001200 NO Predicted change in Energy=-5.393561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408561 -1.142719 0.676799 2 6 0 0.029042 0.006386 1.336175 3 7 0 1.282458 -0.007096 2.033830 4 6 0 2.105432 1.123890 2.201900 5 8 0 1.904893 2.211961 1.724950 6 6 0 3.289296 0.736585 3.070194 7 6 0 3.083581 -0.738463 3.403697 8 6 0 1.768870 -1.121859 2.748120 9 8 0 1.227299 -2.194847 2.823999 10 1 0 3.866295 -1.387765 3.007910 11 1 0 3.006642 -0.944286 4.471837 12 1 0 4.204926 0.940999 2.513934 13 1 0 3.296425 1.384777 3.947858 14 6 0 -1.637145 -1.139299 0.028076 15 6 0 -2.437539 -0.002880 0.036402 16 6 0 -2.000801 1.136093 0.703255 17 6 0 -0.775217 1.146707 1.357579 18 1 0 -0.441282 2.037752 1.865895 19 1 0 -2.616412 2.027317 0.720159 20 1 0 -3.394717 -0.005286 -0.470837 21 1 0 -1.967587 -2.035197 -0.483443 22 1 0 0.201303 -2.032773 0.675630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395248 0.000000 3 N 2.447594 1.434558 0.000000 4 C 3.712628 2.511910 1.408780 0.000000 5 O 4.207680 2.921391 2.325306 1.204822 0.000000 6 C 4.788974 3.764209 2.377921 1.518379 2.429607 7 C 4.449095 3.762932 2.378125 2.422695 3.593396 8 C 3.005330 2.508690 1.410498 2.335598 3.489948 9 O 2.897150 2.914595 2.326728 3.488859 4.592058 10 H 4.875297 4.411674 3.087279 3.171546 4.295476 11 H 5.109335 4.427444 3.129699 3.200335 4.326793 12 H 5.385277 4.438314 3.109695 2.130421 2.743719 13 H 5.551125 4.404162 3.107552 2.129530 2.749894 14 C 1.389342 2.408297 3.718738 4.884098 5.162979 15 C 2.413731 2.788103 4.222335 5.157284 5.158821 16 C 2.780092 2.407714 3.722513 4.371182 4.178014 17 C 2.416479 1.395572 2.454099 3.001922 2.907356 18 H 3.395647 2.151338 2.679717 2.726498 2.356852 19 H 3.863368 3.385567 4.589744 5.030660 4.635288 20 H 3.395284 3.871376 5.305594 6.218537 6.150084 21 H 2.138513 3.386089 4.583955 5.812089 6.157227 22 H 1.078949 2.150386 2.667765 3.989953 4.692660 6 7 8 9 10 6 C 0.000000 7 C 1.526207 0.000000 8 C 2.422652 1.518301 0.000000 9 O 3.592456 2.429586 1.204309 0.000000 10 H 2.202196 1.091275 2.130114 2.765774 0.000000 11 H 2.206767 1.090507 2.129510 2.728615 1.754639 12 H 1.090683 2.206736 3.200719 4.335428 2.404543 13 H 1.091100 2.202172 3.171123 4.284630 2.982489 14 C 6.086316 5.817279 4.358885 4.139614 6.263305 15 C 6.522832 6.508650 5.128295 5.099652 7.105356 16 C 5.809228 6.054526 4.846673 5.100327 6.790000 17 C 4.429618 4.757182 3.681355 4.162503 5.539925 18 H 4.130446 4.743086 3.955532 4.649410 5.620817 19 H 6.485833 6.880467 5.767203 6.084975 7.676071 20 H 7.600349 7.584056 6.186360 6.083843 8.169163 21 H 6.924300 6.504281 5.023773 4.601299 6.829560 22 H 4.789466 4.174340 2.753588 2.386299 4.391780 11 12 13 14 15 11 H 0.000000 12 H 2.970449 0.000000 13 H 2.404800 1.754552 0.000000 14 C 6.430381 6.681087 6.787913 0.000000 15 C 7.085086 7.152022 7.078377 1.390018 0.000000 16 C 6.603384 6.467432 6.216904 2.401150 1.390213 17 C 5.326660 5.116766 4.831614 2.781424 2.414617 18 H 5.250873 4.817684 4.327979 3.860222 3.390614 19 H 7.384054 7.136411 6.767018 3.386059 2.149701 20 H 8.141815 8.219422 8.138091 2.150340 1.083276 21 H 7.105480 7.479434 7.683910 1.083271 2.149746 22 H 4.844164 5.315231 5.653929 2.144181 3.390069 16 17 18 19 20 16 C 0.000000 17 C 1.389356 0.000000 18 H 2.144019 1.078823 0.000000 19 H 1.083302 2.138171 2.458456 0.000000 20 H 2.150404 3.395876 4.284518 2.481069 0.000000 21 H 3.386212 3.864663 4.943471 4.286449 2.481411 22 H 3.858981 3.395252 4.289384 4.942249 4.284443 21 22 21 H 0.000000 22 H 2.459174 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167857 0.6172413 0.4675890 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0421298045 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000574 0.000968 0.006682 Rot= 1.000000 -0.000327 0.000188 -0.000300 Ang= -0.06 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892596267 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308221 0.000840842 -0.002265076 2 6 -0.001174155 -0.001616036 0.002062617 3 7 -0.001448965 0.001337978 0.002683590 4 6 0.001344547 -0.000590230 -0.002448982 5 8 -0.000038494 -0.000018775 0.000004858 6 6 -0.000000306 -0.000018598 -0.000004452 7 6 0.000018299 0.000028901 0.000011308 8 6 -0.000040608 0.000010617 -0.000019636 9 8 -0.000024460 -0.000006190 -0.000023280 10 1 -0.000000989 -0.000002554 0.000000352 11 1 0.000005593 -0.000002841 0.000001086 12 1 0.000010247 0.000011043 0.000004967 13 1 0.000002830 -0.000003818 0.000004183 14 6 0.000004283 0.000022496 0.000001197 15 6 -0.000021496 -0.000000597 -0.000006717 16 6 0.000023776 -0.000001500 0.000010785 17 6 0.000000148 0.000008144 -0.000046238 18 1 0.000028637 0.000005698 0.000020775 19 1 -0.000002783 -0.000005231 -0.000008119 20 1 -0.000003935 -0.000005044 0.000000395 21 1 -0.000008555 0.000008456 0.000001985 22 1 0.000018165 -0.000002764 0.000014402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683590 RMS 0.000728759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567203 RMS 0.000366860 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 26 out of 61 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= -5.38D-05 DEPred=-5.39D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 1.1548D+00 2.8298D-01 Trust test= 9.97D-01 RLast= 9.43D-02 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00587 0.00917 0.01861 0.01942 Eigenvalues --- 0.02004 0.02203 0.02232 0.02273 0.02310 Eigenvalues --- 0.02585 0.02756 0.02774 0.03552 0.03727 Eigenvalues --- 0.04802 0.05103 0.05549 0.08401 0.08617 Eigenvalues --- 0.08980 0.10434 0.14989 0.15060 0.15360 Eigenvalues --- 0.15893 0.15978 0.19161 0.19611 0.20960 Eigenvalues --- 0.21650 0.22103 0.23771 0.25266 0.25863 Eigenvalues --- 0.28522 0.29050 0.29379 0.31437 0.34602 Eigenvalues --- 0.34661 0.34691 0.34729 0.35571 0.35581 Eigenvalues --- 0.35612 0.35773 0.36107 0.36686 0.37987 Eigenvalues --- 0.39598 0.42961 0.45005 0.46848 0.47136 Eigenvalues --- 0.48465 0.49826 0.95623 1.006791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52894604D-07 EMin= 5.89825629D-04 Quartic linear search produced a step of 0.00586. Iteration 1 RMS(Cart)= 0.00116417 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 -0.00006 0.00001 -0.00010 -0.00009 2.63655 R2 2.62548 0.00002 -0.00000 0.00004 0.00004 2.62551 R3 2.03892 0.00001 -0.00001 0.00003 0.00002 2.03894 R4 2.71092 -0.00005 0.00002 -0.00008 -0.00006 2.71086 R5 2.63725 -0.00002 0.00001 -0.00001 0.00000 2.63725 R6 2.66221 -0.00004 0.00001 -0.00002 -0.00002 2.66219 R7 2.66545 -0.00008 0.00002 -0.00016 -0.00014 2.66531 R8 2.27678 -0.00001 0.00000 -0.00001 -0.00001 2.27677 R9 2.86932 0.00002 -0.00000 0.00004 0.00003 2.86935 R10 2.88411 0.00003 -0.00001 0.00002 0.00001 2.88412 R11 2.06109 0.00001 -0.00000 0.00000 0.00000 2.06110 R12 2.06188 0.00000 -0.00000 0.00002 0.00002 2.06190 R13 2.86917 0.00004 -0.00001 0.00013 0.00012 2.86930 R14 2.06221 0.00000 0.00000 0.00003 0.00003 2.06224 R15 2.06076 0.00000 -0.00000 -0.00001 -0.00002 2.06074 R16 2.27581 0.00001 -0.00000 0.00002 0.00002 2.27583 R17 2.62675 0.00001 -0.00000 0.00001 0.00000 2.62676 R18 2.04709 -0.00001 -0.00000 -0.00001 -0.00001 2.04708 R19 2.62712 0.00001 -0.00000 0.00002 0.00001 2.62714 R20 2.04709 0.00000 -0.00000 0.00001 0.00001 2.04710 R21 2.62550 -0.00001 0.00000 -0.00003 -0.00003 2.62547 R22 2.04714 -0.00000 0.00000 -0.00001 -0.00001 2.04714 R23 2.03868 0.00002 -0.00001 0.00004 0.00003 2.03871 A1 2.08976 -0.00004 0.00000 -0.00010 -0.00010 2.08967 A2 2.09743 0.00000 0.00001 -0.00009 -0.00008 2.09736 A3 2.09597 0.00004 -0.00001 0.00019 0.00017 2.09614 A4 2.08993 0.00001 0.00000 0.00003 0.00003 2.08995 A5 2.09376 0.00007 -0.00001 0.00011 0.00010 2.09386 A6 2.09872 -0.00004 0.00002 -0.00011 -0.00009 2.09863 A7 2.16625 -0.00003 0.00002 -0.00011 -0.00010 2.16616 A8 2.15917 0.00001 0.00000 0.00006 0.00006 2.15923 A9 1.95263 0.00012 -0.00002 0.00015 0.00013 1.95276 A10 2.19021 -0.00002 0.00002 -0.00012 -0.00011 2.19010 A11 1.89538 -0.00005 0.00001 -0.00006 -0.00005 1.89534 A12 2.19755 0.00006 -0.00003 0.00018 0.00016 2.19771 A13 1.84045 -0.00001 0.00000 -0.00002 -0.00002 1.84043 A14 1.89135 0.00001 0.00000 0.00020 0.00020 1.89155 A15 1.88973 0.00000 -0.00001 -0.00010 -0.00011 1.88962 A16 1.98858 -0.00011 -0.00002 0.00023 0.00021 1.98879 A17 1.98151 0.00012 0.00002 -0.00024 -0.00022 1.98129 A18 1.86860 -0.00001 0.00000 -0.00006 -0.00006 1.86854 A19 1.84047 0.00001 0.00000 -0.00000 -0.00000 1.84047 A20 1.98135 -0.00013 -0.00003 -0.00013 -0.00016 1.98119 A21 1.98882 0.00012 0.00004 0.00014 0.00018 1.98900 A22 1.89044 -0.00000 -0.00001 -0.00016 -0.00016 1.89027 A23 1.89038 -0.00001 -0.00000 0.00021 0.00020 1.89059 A24 1.86873 0.00000 0.00000 -0.00005 -0.00005 1.86868 A25 1.89410 -0.00006 0.00001 -0.00010 -0.00009 1.89400 A26 2.19073 -0.00001 0.00002 -0.00005 -0.00003 2.19070 A27 2.19836 0.00006 -0.00002 0.00015 0.00012 2.19848 A28 2.10413 0.00001 0.00001 0.00006 0.00007 2.10420 A29 2.08081 0.00000 -0.00001 0.00006 0.00005 2.08086 A30 2.09824 -0.00002 0.00000 -0.00012 -0.00012 2.09812 A31 2.08494 -0.00001 -0.00001 -0.00003 -0.00004 2.08490 A32 2.09921 -0.00000 0.00001 -0.00003 -0.00002 2.09920 A33 2.09903 0.00001 0.00000 0.00005 0.00006 2.09909 A34 2.10515 -0.00001 0.00001 -0.00001 0.00000 2.10515 A35 2.09783 -0.00001 0.00000 -0.00006 -0.00006 2.09777 A36 2.08020 0.00001 -0.00001 0.00007 0.00006 2.08026 A37 2.08851 -0.00002 0.00000 -0.00003 -0.00003 2.08849 A38 2.09870 -0.00002 0.00001 -0.00015 -0.00014 2.09856 A39 2.09585 0.00004 -0.00001 0.00018 0.00017 2.09602 D1 3.11494 0.00051 0.00008 0.00028 0.00036 3.11530 D2 0.01550 -0.00046 -0.00007 -0.00045 -0.00052 0.01498 D3 -0.01984 0.00058 0.00007 0.00054 0.00061 -0.01922 D4 -3.11927 -0.00039 -0.00008 -0.00019 -0.00027 -3.11954 D5 -0.00607 0.00018 0.00002 0.00017 0.00019 -0.00588 D6 3.13883 0.00013 0.00001 0.00022 0.00023 3.13906 D7 3.12871 0.00012 0.00003 -0.00009 -0.00006 3.12864 D8 -0.00958 0.00006 0.00002 -0.00004 -0.00002 -0.00960 D9 2.61799 -0.00257 -0.00000 0.00000 0.00000 2.61799 D10 -0.64123 -0.00150 0.00004 0.00104 0.00108 -0.64016 D11 -0.56588 -0.00159 0.00015 0.00074 0.00089 -0.56499 D12 2.45808 -0.00052 0.00019 0.00178 0.00197 2.46005 D13 -0.01676 0.00046 0.00008 0.00043 0.00052 -0.01624 D14 -3.14139 0.00040 0.00007 0.00026 0.00033 -3.14106 D15 -3.11598 -0.00052 -0.00007 -0.00031 -0.00038 -3.11635 D16 0.04258 -0.00058 -0.00008 -0.00048 -0.00056 0.04201 D17 -0.07759 0.00062 -0.00001 0.00060 0.00059 -0.07701 D18 3.07387 0.00055 -0.00000 0.00023 0.00022 3.07409 D19 -3.11379 -0.00034 -0.00005 -0.00033 -0.00038 -3.11416 D20 0.03767 -0.00040 -0.00004 -0.00070 -0.00074 0.03693 D21 -3.09410 -0.00054 -0.00005 -0.00108 -0.00113 -3.09522 D22 0.04549 -0.00060 -0.00007 -0.00081 -0.00088 0.04462 D23 -0.05740 0.00040 -0.00001 -0.00017 -0.00018 -0.05758 D24 3.08219 0.00035 -0.00003 0.00010 0.00007 3.08226 D25 -0.00258 0.00024 0.00008 0.00126 0.00134 -0.00124 D26 2.13308 0.00010 0.00006 0.00163 0.00168 2.13477 D27 -2.12903 0.00010 0.00005 0.00161 0.00167 -2.12736 D28 -3.13426 0.00017 0.00008 0.00089 0.00097 -3.13328 D29 -0.99859 0.00004 0.00006 0.00126 0.00132 -0.99727 D30 1.02248 0.00004 0.00006 0.00124 0.00130 1.02378 D31 -0.02972 -0.00000 -0.00008 -0.00131 -0.00139 -0.03111 D32 2.03703 -0.00006 -0.00011 -0.00157 -0.00168 2.03535 D33 -2.10054 -0.00007 -0.00010 -0.00163 -0.00174 -2.10228 D34 -2.10158 0.00006 -0.00007 -0.00167 -0.00174 -2.10332 D35 -0.03483 -0.00000 -0.00010 -0.00193 -0.00203 -0.03686 D36 2.11078 -0.00001 -0.00009 -0.00199 -0.00209 2.10869 D37 2.03624 0.00006 -0.00008 -0.00158 -0.00166 2.03458 D38 -2.18020 0.00000 -0.00010 -0.00184 -0.00195 -2.18214 D39 -0.03458 -0.00000 -0.00010 -0.00191 -0.00200 -0.03659 D40 0.05264 -0.00024 0.00006 0.00094 0.00101 0.05365 D41 -3.08693 -0.00018 0.00008 0.00068 0.00075 -3.08618 D42 -2.07400 -0.00010 0.00010 0.00118 0.00128 -2.07272 D43 1.06960 -0.00004 0.00012 0.00091 0.00103 1.07064 D44 2.18808 -0.00009 0.00011 0.00121 0.00132 2.18941 D45 -0.95149 -0.00004 0.00012 0.00095 0.00107 -0.95042 D46 -0.00208 0.00010 0.00002 0.00013 0.00015 -0.00193 D47 -3.14150 -0.00003 -0.00000 0.00013 0.00013 -3.14137 D48 3.13617 0.00015 0.00003 0.00008 0.00011 3.13628 D49 -0.00324 0.00003 0.00001 0.00008 0.00008 -0.00316 D50 0.00080 -0.00010 -0.00002 -0.00015 -0.00016 0.00064 D51 -3.13806 -0.00016 -0.00003 -0.00020 -0.00023 -3.13829 D52 3.14022 0.00003 0.00001 -0.00015 -0.00013 3.14008 D53 0.00135 -0.00003 -0.00000 -0.00020 -0.00020 0.00115 D54 0.00862 -0.00018 -0.00004 -0.00014 -0.00017 0.00844 D55 3.13328 -0.00012 -0.00003 0.00003 0.00001 3.13328 D56 -3.13568 -0.00012 -0.00003 -0.00008 -0.00011 -3.13579 D57 -0.01102 -0.00006 -0.00002 0.00009 0.00007 -0.01095 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005245 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-1.121072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408966 -1.143030 0.677814 2 6 0 0.028653 0.006188 1.336886 3 7 0 1.281983 -0.007151 2.034633 4 6 0 2.104902 1.123913 2.202378 5 8 0 1.903948 2.211920 1.725467 6 6 0 3.288877 0.736783 3.070629 7 6 0 3.084213 -0.738717 3.402790 8 6 0 1.768904 -1.122045 2.748221 9 8 0 1.227436 -2.195099 2.824068 10 1 0 3.866733 -1.387136 3.005135 11 1 0 3.008865 -0.945940 4.470764 12 1 0 4.204608 0.942657 2.515071 13 1 0 3.294995 1.384060 3.948992 14 6 0 -1.637344 -1.139435 0.028661 15 6 0 -2.437341 -0.002727 0.036083 16 6 0 -2.000313 1.136492 0.702339 17 6 0 -0.774971 1.146978 1.357087 18 1 0 -0.440657 2.038135 1.864992 19 1 0 -2.615536 2.027997 0.718345 20 1 0 -3.394388 -0.005127 -0.471409 21 1 0 -1.968040 -2.035444 -0.482489 22 1 0 0.200642 -2.033272 0.677460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395202 0.000000 3 N 2.447547 1.434526 0.000000 4 C 3.712527 2.511811 1.408772 0.000000 5 O 4.207474 2.921126 2.325231 1.204817 0.000000 6 C 4.788873 3.764133 2.377888 1.518397 2.429716 7 C 4.448738 3.762884 2.378041 2.422691 3.593424 8 C 3.005020 2.508635 1.410421 2.335629 3.489926 9 O 2.896734 2.914525 2.326650 3.488880 4.591994 10 H 4.874179 4.410812 3.086611 3.170779 4.294564 11 H 5.109490 4.428251 3.130205 3.201096 4.327768 12 H 5.386156 4.438885 3.110417 2.130587 2.743636 13 H 5.550326 4.403478 3.106840 2.129474 2.750350 14 C 1.389361 2.408205 3.718664 4.883871 5.162508 15 C 2.413796 2.788063 4.222273 5.156949 5.158049 16 C 2.780145 2.407684 3.722418 4.370705 4.176912 17 C 2.416507 1.395572 2.454005 3.001452 2.906271 18 H 3.395615 2.151268 2.679452 2.725711 2.355174 19 H 3.863418 3.385564 4.589673 5.030135 4.633990 20 H 3.395332 3.871339 5.305534 6.218204 6.149303 21 H 2.138555 3.386026 4.583942 5.811962 6.156904 22 H 1.078959 2.150307 2.667655 3.989912 4.692678 6 7 8 9 10 6 C 0.000000 7 C 1.526211 0.000000 8 C 2.422706 1.518367 0.000000 9 O 3.592529 2.429730 1.204320 0.000000 10 H 2.202099 1.091290 2.130062 2.766131 0.000000 11 H 2.206885 1.090499 2.129712 2.728644 1.754611 12 H 1.090685 2.206887 3.201564 4.336421 2.404633 13 H 1.091112 2.202033 3.170389 4.283764 2.982830 14 C 6.086167 5.817081 4.358765 4.139528 6.262238 15 C 6.522647 6.508760 5.128456 5.099994 7.104450 16 C 5.808967 6.054854 4.847021 5.100940 6.789241 17 C 4.429373 4.757526 3.681714 4.163069 5.539243 18 H 4.129952 4.743463 3.955880 4.650014 5.620144 19 H 6.485567 6.880996 5.767709 6.085806 7.675439 20 H 7.600164 7.584184 6.186526 6.084192 8.168242 21 H 6.924238 6.504011 5.023598 4.601073 6.828499 22 H 4.789328 4.173522 2.752786 2.385041 4.390420 11 12 13 14 15 11 H 0.000000 12 H 2.970074 0.000000 13 H 2.404790 1.754526 0.000000 14 C 6.430939 6.681748 6.787120 0.000000 15 C 7.086410 7.152246 7.077691 1.390020 0.000000 16 C 6.605257 6.467196 6.216296 2.401132 1.390220 17 C 5.328481 5.116531 4.831025 2.781383 2.414612 18 H 5.252995 4.816759 4.327351 3.860197 3.390689 19 H 7.386396 7.135864 6.766544 3.386022 2.149668 20 H 8.143209 8.219617 8.137422 2.150332 1.083279 21 H 7.105724 7.480377 7.683135 1.083266 2.149674 22 H 4.843301 5.316457 5.652973 2.144312 3.390196 16 17 18 19 20 16 C 0.000000 17 C 1.389341 0.000000 18 H 2.144119 1.078839 0.000000 19 H 1.083299 2.138192 2.458659 0.000000 20 H 2.150447 3.395893 4.284649 2.481071 0.000000 21 H 3.386154 3.864617 4.943441 4.286351 2.481285 22 H 3.859044 3.395247 4.289271 4.942310 4.284566 21 22 21 H 0.000000 22 H 2.459404 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168246 0.6173242 0.4675761 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0568303439 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000128 -0.000019 0.000224 Rot= 1.000000 -0.000009 0.000013 -0.000011 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. SCF Done: E(RB3LYP) = -591.892596377 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001265399 0.000813275 -0.002259464 2 6 -0.001133125 -0.001557814 0.002019689 3 7 -0.001456634 0.001337518 0.002648833 4 6 0.001329416 -0.000607014 -0.002411223 5 8 0.000010465 -0.000003798 0.000007263 6 6 -0.000001185 -0.000006582 -0.000003628 7 6 0.000007015 0.000001298 0.000003757 8 6 -0.000001806 0.000018959 -0.000006463 9 8 -0.000003663 -0.000005448 0.000000866 10 1 -0.000001709 -0.000001651 -0.000000523 11 1 -0.000000673 0.000003251 -0.000000080 12 1 0.000000719 0.000001853 0.000002498 13 1 0.000000597 0.000000830 0.000003040 14 6 0.000000585 0.000006915 0.000000110 15 6 -0.000001268 -0.000002520 -0.000001411 16 6 0.000006639 0.000000100 0.000003100 17 6 -0.000016772 0.000003873 -0.000007609 18 1 0.000001304 -0.000003964 0.000003520 19 1 -0.000000859 -0.000000474 -0.000001611 20 1 0.000000498 -0.000000260 -0.000001027 21 1 -0.000001095 0.000000234 0.000000016 22 1 -0.000003845 0.000001421 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648833 RMS 0.000718119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563417 RMS 0.000365961 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 26 out of 61 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= -1.10D-07 DEPred=-1.12D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 7.77D-03 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00055 0.00594 0.00921 0.01845 0.01943 Eigenvalues --- 0.02050 0.02201 0.02232 0.02276 0.02331 Eigenvalues --- 0.02583 0.02757 0.02769 0.03554 0.03714 Eigenvalues --- 0.04801 0.05099 0.05556 0.08402 0.08624 Eigenvalues --- 0.08992 0.10417 0.14819 0.15066 0.15496 Eigenvalues --- 0.15884 0.15981 0.19264 0.19642 0.20904 Eigenvalues --- 0.21661 0.22001 0.23815 0.25734 0.25903 Eigenvalues --- 0.28354 0.29042 0.29398 0.31289 0.34602 Eigenvalues --- 0.34668 0.34699 0.34736 0.35570 0.35581 Eigenvalues --- 0.35612 0.35774 0.36014 0.36746 0.37871 Eigenvalues --- 0.40052 0.42947 0.45405 0.46891 0.47188 Eigenvalues --- 0.48430 0.50991 0.95563 1.006681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.03593604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03111 -0.03111 Iteration 1 RMS(Cart)= 0.00005835 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63655 -0.00001 -0.00000 -0.00000 -0.00001 2.63654 R2 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R3 2.03894 -0.00000 0.00000 -0.00001 -0.00001 2.03893 R4 2.71086 0.00001 -0.00000 0.00001 0.00001 2.71087 R5 2.63725 0.00000 0.00000 0.00001 0.00001 2.63726 R6 2.66219 -0.00001 -0.00000 0.00002 0.00002 2.66221 R7 2.66531 -0.00003 -0.00000 -0.00002 -0.00003 2.66528 R8 2.27677 -0.00001 -0.00000 -0.00001 -0.00001 2.27676 R9 2.86935 0.00001 0.00000 0.00000 0.00000 2.86936 R10 2.88412 0.00002 0.00000 -0.00002 -0.00002 2.88410 R11 2.06110 0.00000 0.00000 -0.00000 -0.00000 2.06110 R12 2.06190 0.00000 0.00000 0.00001 0.00001 2.06191 R13 2.86930 0.00001 0.00000 0.00001 0.00001 2.86931 R14 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R15 2.06074 -0.00000 -0.00000 -0.00000 -0.00000 2.06074 R16 2.27583 0.00001 0.00000 0.00001 0.00001 2.27584 R17 2.62676 0.00000 0.00000 -0.00001 -0.00001 2.62675 R18 2.04708 0.00000 -0.00000 0.00000 0.00000 2.04708 R19 2.62714 0.00001 0.00000 -0.00000 -0.00000 2.62713 R20 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62547 -0.00000 -0.00000 -0.00001 -0.00001 2.62546 R22 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 R23 2.03871 -0.00000 0.00000 0.00000 0.00000 2.03871 A1 2.08967 -0.00002 -0.00000 0.00000 -0.00000 2.08967 A2 2.09736 0.00001 -0.00000 0.00001 0.00001 2.09737 A3 2.09614 0.00001 0.00001 -0.00002 -0.00001 2.09613 A4 2.08995 0.00001 0.00000 0.00003 0.00003 2.08998 A5 2.09386 0.00003 0.00000 -0.00002 -0.00002 2.09384 A6 2.09863 0.00000 -0.00000 -0.00001 -0.00001 2.09862 A7 2.16616 0.00002 -0.00000 0.00004 0.00004 2.16619 A8 2.15923 0.00000 0.00000 -0.00003 -0.00003 2.15921 A9 1.95276 0.00007 0.00000 -0.00002 -0.00002 1.95274 A10 2.19010 0.00003 -0.00000 0.00003 0.00003 2.19013 A11 1.89534 -0.00003 -0.00000 0.00000 -0.00000 1.89534 A12 2.19771 0.00000 0.00000 -0.00003 -0.00003 2.19768 A13 1.84043 0.00000 -0.00000 0.00001 0.00001 1.84043 A14 1.89155 0.00000 0.00001 0.00001 0.00002 1.89157 A15 1.88962 -0.00001 -0.00000 -0.00001 -0.00001 1.88961 A16 1.98879 -0.00012 0.00001 0.00003 0.00003 1.98883 A17 1.98129 0.00012 -0.00001 -0.00002 -0.00003 1.98127 A18 1.86854 -0.00000 -0.00000 -0.00002 -0.00002 1.86852 A19 1.84047 0.00001 -0.00000 -0.00001 -0.00001 1.84045 A20 1.98119 -0.00012 -0.00001 0.00002 0.00002 1.98121 A21 1.98900 0.00012 0.00001 -0.00002 -0.00002 1.98898 A22 1.89027 -0.00000 -0.00001 -0.00001 -0.00002 1.89025 A23 1.89059 -0.00001 0.00001 0.00001 0.00001 1.89060 A24 1.86868 0.00000 -0.00000 0.00002 0.00002 1.86870 A25 1.89400 -0.00003 -0.00000 0.00002 0.00002 1.89402 A26 2.19070 0.00001 -0.00000 -0.00001 -0.00001 2.19069 A27 2.19848 0.00001 0.00000 -0.00001 -0.00001 2.19847 A28 2.10420 0.00000 0.00000 0.00001 0.00002 2.10421 A29 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A30 2.09812 -0.00000 -0.00000 -0.00001 -0.00001 2.09811 A31 2.08490 0.00000 -0.00000 -0.00001 -0.00001 2.08489 A32 2.09920 -0.00000 -0.00000 0.00000 0.00000 2.09920 A33 2.09909 -0.00000 0.00000 0.00001 0.00001 2.09910 A34 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A35 2.09777 -0.00000 -0.00000 -0.00001 -0.00001 2.09776 A36 2.08026 0.00000 0.00000 0.00001 0.00001 2.08027 A37 2.08849 -0.00001 -0.00000 0.00002 0.00002 2.08851 A38 2.09856 0.00000 -0.00000 -0.00003 -0.00004 2.09852 A39 2.09602 0.00001 0.00001 0.00001 0.00002 2.09604 D1 3.11530 0.00051 0.00001 -0.00003 -0.00001 3.11528 D2 0.01498 -0.00045 -0.00002 0.00007 0.00005 0.01503 D3 -0.01922 0.00057 0.00002 -0.00002 0.00000 -0.01922 D4 -3.11954 -0.00039 -0.00001 0.00007 0.00007 -3.11948 D5 -0.00588 0.00018 0.00001 -0.00002 -0.00002 -0.00590 D6 3.13906 0.00012 0.00001 0.00001 0.00001 3.13907 D7 3.12864 0.00012 -0.00000 -0.00003 -0.00004 3.12861 D8 -0.00960 0.00006 -0.00000 -0.00000 -0.00000 -0.00961 D9 2.61799 -0.00256 0.00000 0.00000 -0.00000 2.61799 D10 -0.64016 -0.00150 0.00003 -0.00011 -0.00007 -0.64023 D11 -0.56499 -0.00161 0.00003 -0.00009 -0.00006 -0.56505 D12 2.46005 -0.00055 0.00006 -0.00020 -0.00014 2.45991 D13 -0.01624 0.00045 0.00002 -0.00006 -0.00005 -0.01629 D14 -3.14106 0.00039 0.00001 -0.00012 -0.00011 -3.14117 D15 -3.11635 -0.00051 -0.00001 0.00003 0.00002 -3.11634 D16 0.04201 -0.00057 -0.00002 -0.00003 -0.00005 0.04197 D17 -0.07701 0.00060 0.00002 -0.00003 -0.00002 -0.07702 D18 3.07409 0.00054 0.00001 -0.00003 -0.00002 3.07407 D19 -3.11416 -0.00035 -0.00001 0.00006 0.00005 -3.11411 D20 0.03693 -0.00040 -0.00002 0.00007 0.00004 0.03697 D21 -3.09522 -0.00054 -0.00004 0.00001 -0.00003 -3.09525 D22 0.04462 -0.00060 -0.00003 0.00001 -0.00001 0.04460 D23 -0.05758 0.00040 -0.00001 -0.00008 -0.00009 -0.05767 D24 3.08226 0.00034 0.00000 -0.00008 -0.00008 3.08218 D25 -0.00124 0.00023 0.00004 -0.00003 0.00002 -0.00123 D26 2.13477 0.00010 0.00005 0.00002 0.00007 2.13483 D27 -2.12736 0.00009 0.00005 -0.00000 0.00005 -2.12731 D28 -3.13328 0.00018 0.00003 -0.00002 0.00001 -3.13327 D29 -0.99727 0.00004 0.00004 0.00002 0.00006 -0.99721 D30 1.02378 0.00004 0.00004 0.00000 0.00004 1.02382 D31 -0.03111 0.00000 -0.00004 -0.00002 -0.00006 -0.03117 D32 2.03535 -0.00006 -0.00005 -0.00003 -0.00008 2.03527 D33 -2.10228 -0.00006 -0.00005 -0.00001 -0.00006 -2.10234 D34 -2.10332 0.00006 -0.00005 -0.00005 -0.00011 -2.10343 D35 -0.03686 -0.00000 -0.00006 -0.00007 -0.00013 -0.03699 D36 2.10869 -0.00000 -0.00006 -0.00004 -0.00011 2.10859 D37 2.03458 0.00006 -0.00005 -0.00003 -0.00009 2.03450 D38 -2.18214 0.00000 -0.00006 -0.00005 -0.00011 -2.18225 D39 -0.03659 -0.00000 -0.00006 -0.00002 -0.00008 -0.03667 D40 0.05365 -0.00024 0.00003 0.00006 0.00009 0.05374 D41 -3.08618 -0.00018 0.00002 0.00006 0.00008 -3.08610 D42 -2.07272 -0.00010 0.00004 0.00005 0.00009 -2.07263 D43 1.07064 -0.00004 0.00003 0.00004 0.00008 1.07071 D44 2.18941 -0.00010 0.00004 0.00003 0.00007 2.18948 D45 -0.95042 -0.00004 0.00003 0.00003 0.00006 -0.95036 D46 -0.00193 0.00009 0.00000 -0.00002 -0.00001 -0.00194 D47 -3.14137 -0.00003 0.00000 0.00000 0.00001 -3.14136 D48 3.13628 0.00015 0.00000 -0.00005 -0.00005 3.13624 D49 -0.00316 0.00003 0.00000 -0.00003 -0.00002 -0.00318 D50 0.00064 -0.00009 -0.00001 0.00002 0.00002 0.00066 D51 -3.13829 -0.00015 -0.00001 0.00004 0.00003 -3.13826 D52 3.14008 0.00003 -0.00000 -0.00000 -0.00001 3.14008 D53 0.00115 -0.00003 -0.00001 0.00002 0.00001 0.00116 D54 0.00844 -0.00018 -0.00001 0.00002 0.00001 0.00845 D55 3.13328 -0.00012 0.00000 0.00007 0.00008 3.13336 D56 -3.13579 -0.00012 -0.00000 0.00000 -0.00000 -3.13579 D57 -0.01095 -0.00006 0.00000 0.00006 0.00006 -0.01089 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.117748D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.079 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4345 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3956 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4104 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2048 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5184 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5262 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0911 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5184 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0913 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0905 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.39 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3902 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0788 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.729 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1696 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.1001 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7455 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.9693 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.2427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1116 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.715 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.8847 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.4835 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.5947 -DE/DX = 0.0 ! ! A12 A(5,4,6) 125.9193 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4486 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.378 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.2672 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.9495 -DE/DX = -0.0001 ! ! A17 A(7,6,13) 113.5198 -DE/DX = 0.0001 ! ! A18 A(12,6,13) 107.0595 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.451 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5139 -DE/DX = -0.0001 ! ! A21 A(6,7,11) 113.9613 -DE/DX = 0.0001 ! ! A22 A(8,7,10) 108.3046 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3226 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0676 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.5185 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.5179 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.9635 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.5616 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.2245 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2137 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.456 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.275 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.2689 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.6164 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1935 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.1899 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.6615 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2385 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.093 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.4934 -DE/DX = 0.0005 ! ! D2 D(14,1,2,17) 0.8581 -DE/DX = -0.0004 ! ! D3 D(22,1,2,3) -1.1014 -DE/DX = 0.0006 ! ! D4 D(22,1,2,17) -178.7366 -DE/DX = -0.0004 ! ! D5 D(2,1,14,15) -0.3369 -DE/DX = 0.0002 ! ! D6 D(2,1,14,21) 179.8548 -DE/DX = 0.0001 ! ! D7 D(22,1,14,15) 179.2581 -DE/DX = 0.0001 ! ! D8 D(22,1,14,21) -0.5502 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 149.9999 -DE/DX = -0.0026 ! ! D10 D(1,2,3,8) -36.6782 -DE/DX = -0.0015 ! ! D11 D(17,2,3,4) -32.3714 -DE/DX = -0.0016 ! ! D12 D(17,2,3,8) 140.9505 -DE/DX = -0.0005 ! ! D13 D(1,2,17,16) -0.9305 -DE/DX = 0.0004 ! ! D14 D(1,2,17,18) -179.9694 -DE/DX = 0.0004 ! ! D15 D(3,2,17,16) -178.5538 -DE/DX = -0.0005 ! ! D16 D(3,2,17,18) 2.4073 -DE/DX = -0.0006 ! ! D17 D(2,3,4,5) -4.4121 -DE/DX = 0.0006 ! ! D18 D(2,3,4,6) 176.1323 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) -178.4284 -DE/DX = -0.0003 ! ! D20 D(8,3,4,6) 2.1159 -DE/DX = -0.0004 ! ! D21 D(2,3,8,7) -177.3432 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) 2.5563 -DE/DX = -0.0006 ! ! D23 D(4,3,8,7) -3.299 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 176.6005 -DE/DX = 0.0003 ! ! D25 D(3,4,6,7) -0.0713 -DE/DX = 0.0002 ! ! D26 D(3,4,6,12) 122.313 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -121.889 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -179.524 -DE/DX = 0.0002 ! ! D29 D(5,4,6,12) -57.1396 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.6584 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -1.7825 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 116.6171 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -120.4517 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -120.5115 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -2.112 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 120.8192 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 116.573 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -125.0275 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -2.0963 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 3.0738 -DE/DX = -0.0002 ! ! D41 D(6,7,8,9) -176.8251 -DE/DX = -0.0002 ! ! D42 D(10,7,8,3) -118.7581 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 61.343 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 125.4437 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -54.4552 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1106 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.9874 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.6958 -DE/DX = 0.0001 ! ! D49 D(21,14,15,20) -0.181 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0365 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.8108 -DE/DX = -0.0001 ! ! D52 D(20,15,16,17) 179.9134 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0661 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.4836 -DE/DX = -0.0002 ! ! D55 D(15,16,17,18) 179.5239 -DE/DX = -0.0001 ! ! D56 D(19,16,17,2) -179.6675 -DE/DX = -0.0001 ! ! D57 D(19,16,17,18) -0.6272 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01730662 RMS(Int)= 0.00735938 Iteration 2 RMS(Cart)= 0.00015812 RMS(Int)= 0.00735866 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00735866 Iteration 1 RMS(Cart)= 0.01017039 RMS(Int)= 0.00432339 Iteration 2 RMS(Cart)= 0.00597693 RMS(Int)= 0.00481854 Iteration 3 RMS(Cart)= 0.00351163 RMS(Int)= 0.00548662 Iteration 4 RMS(Cart)= 0.00206290 RMS(Int)= 0.00596705 Iteration 5 RMS(Cart)= 0.00121174 RMS(Int)= 0.00627225 Iteration 6 RMS(Cart)= 0.00071174 RMS(Int)= 0.00645824 Iteration 7 RMS(Cart)= 0.00041804 RMS(Int)= 0.00656958 Iteration 8 RMS(Cart)= 0.00024553 RMS(Int)= 0.00663567 Iteration 9 RMS(Cart)= 0.00014421 RMS(Int)= 0.00667471 Iteration 10 RMS(Cart)= 0.00008470 RMS(Int)= 0.00669772 Iteration 11 RMS(Cart)= 0.00004975 RMS(Int)= 0.00671126 Iteration 12 RMS(Cart)= 0.00002922 RMS(Int)= 0.00671922 Iteration 13 RMS(Cart)= 0.00001716 RMS(Int)= 0.00672390 Iteration 14 RMS(Cart)= 0.00001008 RMS(Int)= 0.00672665 Iteration 15 RMS(Cart)= 0.00000592 RMS(Int)= 0.00672826 Iteration 16 RMS(Cart)= 0.00000348 RMS(Int)= 0.00672921 Iteration 17 RMS(Cart)= 0.00000204 RMS(Int)= 0.00672977 Iteration 18 RMS(Cart)= 0.00000120 RMS(Int)= 0.00673010 Iteration 19 RMS(Cart)= 0.00000070 RMS(Int)= 0.00673029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421120 -1.153834 0.692747 2 6 0 0.048276 0.010428 1.302443 3 7 0 1.301326 -0.007215 2.000607 4 6 0 2.097033 1.134324 2.224275 5 8 0 1.882083 2.233563 1.780240 6 6 0 3.273552 0.743322 3.100544 7 6 0 3.088691 -0.743465 3.388724 8 6 0 1.790425 -1.129214 2.702455 9 8 0 1.262506 -2.210837 2.746113 10 1 0 3.886893 -1.372005 2.990249 11 1 0 2.998049 -0.975942 4.450328 12 1 0 4.194210 0.985185 2.567957 13 1 0 3.251610 1.362011 3.999130 14 6 0 -1.660349 -1.152552 0.064514 15 6 0 -2.444724 -0.005325 0.051138 16 6 0 -1.982691 1.145411 0.679294 17 6 0 -0.746185 1.158060 1.312697 18 1 0 -0.394938 2.057037 1.794830 19 1 0 -2.587852 2.043921 0.683944 20 1 0 -3.410830 -0.009788 -0.438910 21 1 0 -2.012767 -2.059445 -0.411902 22 1 0 0.174004 -2.053639 0.712501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395553 0.000000 3 N 2.447867 1.434531 0.000000 4 C 3.731266 2.512035 1.409358 0.000000 5 O 4.238142 2.921210 2.325280 1.204864 0.000000 6 C 4.800759 3.764666 2.379673 1.518199 2.429035 7 C 4.444713 3.763648 2.379833 2.421863 3.592468 8 C 2.988388 2.508765 1.410918 2.333725 3.488145 9 O 2.858000 2.914200 2.326636 3.486955 4.590151 10 H 4.887237 4.415290 3.086616 3.173642 4.299245 11 H 5.083481 4.425299 3.133438 3.196931 4.321537 12 H 5.421539 4.443022 3.110550 2.130379 2.743152 13 H 5.545322 4.400028 3.110061 2.129554 2.749306 14 C 1.389377 2.409230 3.719109 4.900234 5.192140 15 C 2.413650 2.789455 4.222952 5.162256 5.169495 16 C 2.779427 2.408594 3.722792 4.362480 4.163248 17 C 2.415545 1.395826 2.454259 2.985871 2.878037 18 H 3.394844 2.151160 2.679700 2.691791 2.283900 19 H 3.862699 3.386267 4.589822 5.014792 4.606316 20 H 3.395270 3.872742 5.306191 6.223994 6.162157 21 H 2.138626 3.386924 4.584219 5.834385 6.197199 22 H 1.078986 2.150398 2.667943 4.018284 4.736845 6 7 8 9 10 6 C 0.000000 7 C 1.525698 0.000000 8 C 2.421679 1.518309 0.000000 9 O 3.591237 2.429214 1.204373 0.000000 10 H 2.205212 1.091317 2.130012 2.765980 0.000000 11 H 2.203109 1.090534 2.130002 2.727898 1.754634 12 H 1.090760 2.209992 3.204209 4.340644 2.414357 13 H 1.091199 2.198219 3.165853 4.276895 2.982662 14 C 6.095506 5.811291 4.343630 4.105365 6.275347 15 C 6.523652 6.504077 5.121435 5.086328 7.113055 16 C 5.801053 6.052088 4.848041 5.105629 6.791900 17 C 4.418901 4.757305 3.687470 4.176001 5.539026 18 H 4.109569 4.745417 3.968852 4.676196 5.614395 19 H 6.472061 6.878117 5.771697 6.097603 7.675279 20 H 7.601044 7.578446 6.178539 6.068695 8.177501 21 H 6.938152 6.496264 5.002881 4.552296 6.844939 22 H 4.809671 4.168228 2.725306 2.311953 4.408889 11 12 13 14 15 11 H 0.000000 12 H 2.969873 0.000000 13 H 2.394556 1.754637 0.000000 14 C 6.400565 6.716622 6.777284 0.000000 15 C 7.065320 7.168747 7.064310 1.389803 0.000000 16 C 6.597621 6.461178 6.202107 2.400520 1.390054 17 C 5.330852 5.100301 4.820879 2.780753 2.414546 18 H 5.269060 4.775655 4.317327 3.859627 3.390490 19 H 7.382921 7.118062 6.749428 3.385468 2.149498 20 H 8.118611 8.238195 8.121954 2.150239 1.083295 21 H 7.065660 7.528340 7.673150 1.083340 2.149512 22 H 4.807079 5.370217 5.651571 2.143991 3.389797 16 17 18 19 20 16 C 0.000000 17 C 1.389355 0.000000 18 H 2.143931 1.078882 0.000000 19 H 1.083311 2.138182 2.458274 0.000000 20 H 2.150453 3.395929 4.284503 2.481092 0.000000 21 H 3.385664 3.864041 4.942921 4.285932 2.481210 22 H 3.858284 3.394405 4.288681 4.941524 4.284169 21 22 21 H 0.000000 22 H 2.458919 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6170383 0.6205534 0.4660403 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.4344612079 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.78D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004516 0.030230 -0.011042 Rot= 0.999981 -0.005488 -0.000364 -0.002929 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.891777782 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002021351 0.000279327 -0.003914162 2 6 -0.002808628 -0.002654016 0.004748496 3 7 -0.001274835 0.002020220 0.003424642 4 6 0.001620208 -0.000886049 -0.003085538 5 8 0.000760487 0.000351905 0.000140648 6 6 -0.000114744 0.000153323 0.000163377 7 6 -0.000164049 0.000003121 0.000116690 8 6 0.000142079 -0.000282427 -0.000556538 9 8 0.000637643 -0.000310572 0.000808869 10 1 0.000092138 0.000254741 -0.000112407 11 1 -0.000082716 -0.000309828 -0.000085954 12 1 0.000026699 -0.000297037 0.000026814 13 1 0.000020062 0.000251270 -0.000214273 14 6 0.000050072 0.000313626 -0.000056396 15 6 -0.000367019 -0.000108791 -0.000017828 16 6 0.000193413 -0.000209234 -0.000027376 17 6 -0.000117676 0.001263250 -0.000772711 18 1 -0.000330469 -0.000311784 -0.000357437 19 1 0.000027168 0.000013862 0.000057845 20 1 -0.000004608 0.000016102 -0.000045432 21 1 0.000068046 0.000015436 0.000050041 22 1 -0.000394621 0.000433552 -0.000291370 ------------------------------------------------------------------- Cartesian Forces: Max 0.004748496 RMS 0.001189824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003893652 RMS 0.000666366 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00055 0.00600 0.00929 0.01850 0.01943 Eigenvalues --- 0.02051 0.02202 0.02232 0.02277 0.02331 Eigenvalues --- 0.02583 0.02758 0.02770 0.03556 0.03718 Eigenvalues --- 0.04801 0.05101 0.05554 0.08400 0.08621 Eigenvalues --- 0.08988 0.10416 0.14818 0.15067 0.15499 Eigenvalues --- 0.15883 0.15980 0.19182 0.19619 0.20885 Eigenvalues --- 0.21646 0.21993 0.23811 0.25714 0.25902 Eigenvalues --- 0.28319 0.29033 0.29384 0.31271 0.34602 Eigenvalues --- 0.34668 0.34699 0.34736 0.35568 0.35580 Eigenvalues --- 0.35612 0.35771 0.36013 0.36740 0.37834 Eigenvalues --- 0.40040 0.42940 0.45405 0.46888 0.47186 Eigenvalues --- 0.48427 0.50988 0.95562 1.006681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34326195D-04 EMin= 5.52130856D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01973582 RMS(Int)= 0.00017433 Iteration 2 RMS(Cart)= 0.00025843 RMS(Int)= 0.00002292 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002292 Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000323 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000351 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00068 0.00000 0.00177 0.00178 2.63899 R2 2.62554 0.00008 0.00000 0.00001 0.00001 2.62555 R3 2.03899 -0.00058 0.00000 -0.00167 -0.00167 2.03732 R4 2.71087 0.00175 0.00000 0.00367 0.00367 2.71454 R5 2.63773 0.00099 0.00000 0.00204 0.00205 2.63978 R6 2.66330 0.00071 0.00000 0.00198 0.00198 2.66528 R7 2.66625 0.00108 0.00000 0.00293 0.00295 2.66920 R8 2.27686 0.00013 0.00000 0.00015 0.00015 2.27701 R9 2.86898 -0.00020 0.00000 -0.00082 -0.00083 2.86815 R10 2.88315 -0.00029 0.00000 -0.00159 -0.00160 2.88155 R11 2.06124 -0.00006 0.00000 -0.00032 -0.00032 2.06092 R12 2.06207 -0.00003 0.00000 0.00005 0.00005 2.06212 R13 2.86919 -0.00023 0.00000 -0.00114 -0.00114 2.86805 R14 2.06229 -0.00004 0.00000 0.00022 0.00022 2.06251 R15 2.06081 -0.00001 0.00000 -0.00035 -0.00035 2.06046 R16 2.27593 0.00003 0.00000 -0.00003 -0.00003 2.27591 R17 2.62635 -0.00012 0.00000 -0.00032 -0.00033 2.62602 R18 2.04722 -0.00006 0.00000 -0.00006 -0.00006 2.04716 R19 2.62682 -0.00007 0.00000 -0.00037 -0.00038 2.62644 R20 2.04713 0.00002 0.00000 -0.00003 -0.00003 2.04710 R21 2.62550 -0.00003 0.00000 -0.00001 -0.00001 2.62549 R22 2.04716 -0.00000 0.00000 0.00007 0.00007 2.04723 R23 2.03879 -0.00053 0.00000 -0.00163 -0.00163 2.03716 A1 2.09068 0.00011 0.00000 0.00058 0.00060 2.09128 A2 2.09695 0.00017 0.00000 0.00170 0.00169 2.09864 A3 2.09555 -0.00028 0.00000 -0.00228 -0.00229 2.09326 A4 2.08997 0.00031 0.00000 0.00146 0.00132 2.09130 A5 2.09173 -0.00061 0.00000 -0.00208 -0.00218 2.08956 A6 2.09867 0.00044 0.00000 0.00265 0.00252 2.10119 A7 2.16571 0.00029 0.00000 0.00308 0.00306 2.16877 A8 2.15877 0.00046 0.00000 0.00150 0.00148 2.16025 A9 1.94921 -0.00055 0.00000 -0.00291 -0.00295 1.94627 A10 2.18922 0.00083 0.00000 0.00361 0.00363 2.19285 A11 1.89707 0.00019 0.00000 0.00142 0.00139 1.89847 A12 2.19682 -0.00102 0.00000 -0.00505 -0.00503 2.19179 A13 1.84014 0.00013 0.00000 0.00013 0.00008 1.84022 A14 1.89143 0.00012 0.00000 0.00042 0.00043 1.89186 A15 1.88987 -0.00022 0.00000 -0.00173 -0.00171 1.88816 A16 1.99389 -0.00049 0.00000 -0.00294 -0.00292 1.99096 A17 1.97636 0.00045 0.00000 0.00397 0.00399 1.98035 A18 1.86851 0.00001 0.00000 0.00003 0.00002 1.86853 A19 1.83985 0.00025 0.00000 0.00022 0.00017 1.84002 A20 1.98632 -0.00046 0.00000 -0.00589 -0.00588 1.98044 A21 1.98415 0.00037 0.00000 0.00681 0.00682 1.99097 A22 1.89025 0.00005 0.00000 -0.00122 -0.00122 1.88903 A23 1.89101 -0.00026 0.00000 -0.00035 -0.00035 1.89066 A24 1.86864 0.00004 0.00000 0.00029 0.00029 1.86893 A25 1.89570 0.00003 0.00000 0.00095 0.00094 1.89664 A26 2.18984 0.00118 0.00000 0.00393 0.00393 2.19377 A27 2.19764 -0.00121 0.00000 -0.00488 -0.00487 2.19277 A28 2.10424 0.00032 0.00000 0.00170 0.00169 2.10593 A29 2.08085 -0.00023 0.00000 -0.00184 -0.00183 2.07902 A30 2.09808 -0.00009 0.00000 0.00014 0.00014 2.09822 A31 2.08450 -0.00020 0.00000 -0.00202 -0.00204 2.08246 A32 2.09934 0.00010 0.00000 0.00106 0.00106 2.10040 A33 2.09932 0.00009 0.00000 0.00099 0.00100 2.10032 A34 2.10525 0.00028 0.00000 0.00179 0.00178 2.10703 A35 2.09772 -0.00008 0.00000 0.00008 0.00009 2.09781 A36 2.08020 -0.00020 0.00000 -0.00186 -0.00186 2.07834 A37 2.08946 0.00012 0.00000 0.00048 0.00049 2.08995 A38 2.09794 0.00017 0.00000 0.00159 0.00159 2.09953 A39 2.09563 -0.00029 0.00000 -0.00203 -0.00204 2.09358 D1 3.09465 0.00103 0.00000 0.01515 0.01512 3.10977 D2 0.03331 -0.00094 0.00000 -0.01401 -0.01399 0.01931 D3 -0.04232 0.00105 0.00000 0.01455 0.01452 -0.02780 D4 -3.10366 -0.00091 0.00000 -0.01461 -0.01459 -3.11825 D5 -0.01318 0.00031 0.00000 0.00407 0.00407 -0.00910 D6 3.13415 0.00022 0.00000 0.00263 0.00264 3.13679 D7 3.12379 0.00029 0.00000 0.00469 0.00468 3.12847 D8 -0.01206 0.00020 0.00000 0.00325 0.00324 -0.00882 D9 2.72271 -0.00389 0.00000 0.00000 -0.00000 2.72271 D10 -0.57889 -0.00228 0.00000 0.01374 0.01374 -0.56515 D11 -0.49946 -0.00197 0.00000 0.02906 0.02909 -0.47037 D12 2.48212 -0.00035 0.00000 0.04279 0.04283 2.52496 D13 -0.03457 0.00098 0.00000 0.01541 0.01539 -0.01918 D14 3.12615 0.00085 0.00000 0.01307 0.01305 3.13920 D15 -3.09551 -0.00099 0.00000 -0.01384 -0.01383 -3.10934 D16 0.06521 -0.00112 0.00000 -0.01618 -0.01617 0.04904 D17 -0.10155 0.00075 0.00000 0.00057 0.00056 -0.10099 D18 3.05186 0.00080 0.00000 0.00176 0.00175 3.05361 D19 -3.09999 -0.00077 0.00000 -0.01201 -0.01200 -3.11199 D20 0.05342 -0.00072 0.00000 -0.01082 -0.01081 0.04261 D21 -3.07323 -0.00077 0.00000 -0.01245 -0.01243 -3.08566 D22 0.06900 -0.00093 0.00000 -0.01490 -0.01488 0.05411 D23 -0.07412 0.00072 0.00000 0.00022 0.00021 -0.07391 D24 3.06811 0.00056 0.00000 -0.00222 -0.00224 3.06586 D25 -0.01086 0.00040 0.00000 0.01659 0.01660 0.00574 D26 2.13095 -0.00005 0.00000 0.01342 0.01341 2.14437 D27 -2.13114 -0.00009 0.00000 0.01275 0.01276 -2.11838 D28 -3.14057 0.00044 0.00000 0.01772 0.01772 -3.12285 D29 -0.99876 -0.00001 0.00000 0.01454 0.01453 -0.98423 D30 1.02233 -0.00005 0.00000 0.01388 0.01388 1.03621 D31 -0.03115 -0.00000 0.00000 -0.01595 -0.01595 -0.04710 D32 2.03770 -0.00004 0.00000 -0.02056 -0.02056 2.01714 D33 -2.09975 -0.00005 0.00000 -0.01942 -0.01942 -2.11917 D34 -2.10588 0.00004 0.00000 -0.01489 -0.01489 -2.12077 D35 -0.03703 0.00001 0.00000 -0.01951 -0.01950 -0.05653 D36 2.10870 -0.00000 0.00000 -0.01836 -0.01836 2.09034 D37 2.03197 0.00005 0.00000 -0.01581 -0.01581 2.01616 D38 -2.18236 0.00002 0.00000 -0.02042 -0.02042 -2.20278 D39 -0.03662 0.00001 0.00000 -0.01928 -0.01928 -0.05591 D40 0.06339 -0.00041 0.00000 0.01033 0.01033 0.07372 D41 -3.07884 -0.00024 0.00000 0.01279 0.01279 -3.06605 D42 -2.06867 -0.00003 0.00000 0.01781 0.01782 -2.05085 D43 1.07229 0.00013 0.00000 0.02027 0.02027 1.09257 D44 2.19330 0.00003 0.00000 0.01830 0.01830 2.21160 D45 -0.94893 0.00019 0.00000 0.02076 0.02075 -0.92817 D46 -0.00568 0.00026 0.00000 0.00439 0.00439 -0.00129 D47 -3.14017 -0.00005 0.00000 -0.00036 -0.00036 -3.14053 D48 3.13012 0.00035 0.00000 0.00584 0.00584 3.13595 D49 -0.00437 0.00004 0.00000 0.00109 0.00109 -0.00328 D50 0.00438 -0.00022 0.00000 -0.00296 -0.00296 0.00141 D51 -3.13212 -0.00033 0.00000 -0.00496 -0.00496 -3.13708 D52 3.13887 0.00009 0.00000 0.00178 0.00178 3.14065 D53 0.00237 -0.00003 0.00000 -0.00021 -0.00021 0.00216 D54 0.01576 -0.00039 0.00000 -0.00690 -0.00691 0.00886 D55 3.13825 -0.00026 0.00000 -0.00453 -0.00454 3.13372 D56 -3.13088 -0.00028 0.00000 -0.00493 -0.00493 -3.13580 D57 -0.00839 -0.00014 0.00000 -0.00255 -0.00256 -0.01095 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.079634 0.001800 NO RMS Displacement 0.019715 0.001200 NO Predicted change in Energy=-6.769487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433988 -1.157963 0.712324 2 6 0 0.035888 0.007382 1.321739 3 7 0 1.293045 -0.006807 2.016584 4 6 0 2.089667 1.135419 2.240107 5 8 0 1.876407 2.237058 1.801018 6 6 0 3.270531 0.744798 3.109920 7 6 0 3.102716 -0.747266 3.375919 8 6 0 1.797431 -1.132745 2.704299 9 8 0 1.277542 -2.218068 2.751922 10 1 0 3.900119 -1.357468 2.948108 11 1 0 3.033760 -1.005611 4.432975 12 1 0 4.188341 1.001705 2.579811 13 1 0 3.242687 1.353402 4.015238 14 6 0 -1.667474 -1.154205 0.072885 15 6 0 -2.446151 -0.003650 0.041947 16 6 0 -1.980008 1.150375 0.660520 17 6 0 -0.748713 1.162994 1.303984 18 1 0 -0.395985 2.067033 1.773471 19 1 0 -2.577230 2.054162 0.648705 20 1 0 -3.407555 -0.006751 -0.457236 21 1 0 -2.018902 -2.063299 -0.399987 22 1 0 0.155075 -2.060495 0.739665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396495 0.000000 3 N 2.451305 1.436472 0.000000 4 C 3.736650 2.516719 1.410407 0.000000 5 O 4.248452 2.930644 2.328456 1.204943 0.000000 6 C 4.805458 3.768857 2.381333 1.517761 2.425623 7 C 4.446536 3.767570 2.381383 2.420917 3.590312 8 C 2.991292 2.512846 1.412478 2.333547 3.489660 9 O 2.865854 2.922285 2.330373 3.488176 4.594671 10 H 4.880882 4.409101 3.080399 3.161248 4.281570 11 H 5.088391 4.437700 3.141122 3.206866 4.333771 12 H 5.433010 4.451324 3.117220 2.130190 2.734530 13 H 5.543837 4.398894 3.105784 2.127924 2.747788 14 C 1.389383 2.410470 3.722789 4.904624 5.200596 15 C 2.414672 2.792580 4.228567 5.167497 5.176833 16 C 2.778720 2.409872 3.727044 4.365498 4.165760 17 C 2.415772 1.396910 2.458660 2.988895 2.879568 18 H 3.395302 2.152380 2.685654 2.695203 2.278910 19 H 3.862030 3.386838 4.593225 5.015633 4.603929 20 H 3.396360 3.875856 5.311820 6.228938 6.168845 21 H 2.137480 3.387362 4.586716 5.837999 6.205717 22 H 1.078104 2.151541 2.672664 4.025896 4.749570 6 7 8 9 10 6 C 0.000000 7 C 1.524852 0.000000 8 C 2.420686 1.517707 0.000000 9 O 3.588696 2.425672 1.204358 0.000000 10 H 2.200475 1.091431 2.128671 2.767134 0.000000 11 H 2.206913 1.090350 2.129083 2.716669 1.754768 12 H 1.090593 2.207096 3.207464 4.343882 2.405081 13 H 1.091226 2.200257 3.160420 4.267688 2.986604 14 C 6.100302 5.816386 4.350904 4.120942 6.269475 15 C 6.530932 6.516000 5.135266 5.110137 7.110115 16 C 5.807944 6.067003 4.864023 5.131472 6.789568 17 C 4.426129 4.772370 3.703263 4.199264 5.537826 18 H 4.120405 4.767497 3.989498 4.703206 5.618139 19 H 6.478296 6.895468 5.789603 6.126560 7.673495 20 H 7.608303 7.591118 6.193145 6.094158 8.174528 21 H 6.941394 6.497721 5.006687 4.563445 6.836866 22 H 4.815999 4.166892 2.723571 2.309532 4.404182 11 12 13 14 15 11 H 0.000000 12 H 2.965905 0.000000 13 H 2.404808 1.754537 0.000000 14 C 6.413585 6.724820 6.777900 0.000000 15 C 7.093269 7.174118 7.070467 1.389630 0.000000 16 C 6.634574 6.461758 6.210628 2.398766 1.389854 17 C 5.366614 5.101790 4.828916 2.780133 2.415593 18 H 5.317636 4.775055 4.332981 3.858115 3.389555 19 H 7.427390 7.114056 6.759885 3.384205 2.149401 20 H 8.148769 8.242468 8.128885 2.150712 1.083279 21 H 7.071465 7.536797 7.671530 1.083310 2.149419 22 H 4.800015 5.387990 5.649550 2.141879 3.388775 16 17 18 19 20 16 C 0.000000 17 C 1.389350 0.000000 18 H 2.141974 1.078017 0.000000 19 H 1.083349 2.137064 2.454199 0.000000 20 H 2.150863 3.397005 4.283246 2.481916 0.000000 21 H 3.384359 3.863401 4.941399 4.285437 2.482141 22 H 3.856751 3.395022 4.290561 4.940058 4.282847 21 22 21 H 0.000000 22 H 2.454586 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6161720 0.6191229 0.4640338 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8838863942 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.78D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000643 0.002266 0.007827 Rot= 1.000000 -0.000626 0.000212 -0.000476 Ang= -0.09 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.891845532 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001679278 0.000898954 -0.002998675 2 6 -0.001551374 -0.001667660 0.002704211 3 7 -0.001858238 0.001336134 0.003559015 4 6 0.001745935 -0.000603577 -0.003237005 5 8 -0.000059181 0.000017582 -0.000006255 6 6 0.000011832 -0.000016693 0.000018367 7 6 0.000007185 0.000026164 0.000001538 8 6 -0.000054452 -0.000020908 -0.000033767 9 8 -0.000013466 0.000008376 -0.000021992 10 1 0.000003185 0.000004907 -0.000001933 11 1 0.000001439 -0.000008579 0.000001148 12 1 -0.000003504 0.000000115 -0.000001111 13 1 -0.000006415 -0.000002074 0.000001961 14 6 0.000008249 -0.000001849 -0.000002949 15 6 0.000004035 -0.000002565 -0.000005223 16 6 -0.000007951 0.000019173 0.000019193 17 6 0.000030259 0.000006153 -0.000030475 18 1 0.000021014 0.000018409 0.000012844 19 1 0.000007305 0.000004923 -0.000003742 20 1 0.000000585 0.000000091 0.000004361 21 1 0.000005179 -0.000003650 0.000004832 22 1 0.000029099 -0.000013426 0.000015655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559015 RMS 0.000928769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003333138 RMS 0.000475926 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 27 out of 61 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= -6.77D-05 DEPred=-6.77D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.1548D+00 3.2733D-01 Trust test= 1.00D+00 RLast= 1.09D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00595 0.00912 0.01835 0.01943 Eigenvalues --- 0.02037 0.02204 0.02232 0.02278 0.02326 Eigenvalues --- 0.02583 0.02757 0.02768 0.03556 0.03715 Eigenvalues --- 0.04801 0.05095 0.05556 0.08404 0.08628 Eigenvalues --- 0.08982 0.10414 0.14836 0.15066 0.15524 Eigenvalues --- 0.15883 0.15981 0.19221 0.19631 0.20893 Eigenvalues --- 0.21662 0.22000 0.23805 0.25768 0.25970 Eigenvalues --- 0.28369 0.29042 0.29403 0.31295 0.34605 Eigenvalues --- 0.34669 0.34699 0.34736 0.35568 0.35580 Eigenvalues --- 0.35612 0.35772 0.36013 0.36787 0.37858 Eigenvalues --- 0.40176 0.42935 0.45502 0.46903 0.47193 Eigenvalues --- 0.48449 0.51463 0.95563 1.006621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.36462837D-07 EMin= 5.59154884D-04 Quartic linear search produced a step of 0.01160. Iteration 1 RMS(Cart)= 0.00186687 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63899 -0.00005 0.00002 -0.00005 -0.00003 2.63896 R2 2.62555 -0.00001 0.00000 -0.00003 -0.00003 2.62553 R3 2.03732 0.00003 -0.00002 0.00006 0.00004 2.03736 R4 2.71454 -0.00007 0.00004 -0.00006 -0.00002 2.71452 R5 2.63978 -0.00003 0.00002 -0.00001 0.00001 2.63979 R6 2.66528 -0.00009 0.00002 -0.00010 -0.00008 2.66520 R7 2.66920 -0.00010 0.00003 -0.00023 -0.00020 2.66900 R8 2.27701 0.00003 0.00000 0.00003 0.00003 2.27704 R9 2.86815 0.00003 -0.00001 0.00009 0.00008 2.86824 R10 2.88155 0.00005 -0.00002 -0.00001 -0.00003 2.88153 R11 2.06092 -0.00000 -0.00000 -0.00004 -0.00004 2.06088 R12 2.06212 0.00000 0.00000 0.00004 0.00004 2.06216 R13 2.86805 0.00003 -0.00001 0.00011 0.00010 2.86815 R14 2.06251 0.00000 0.00000 0.00004 0.00005 2.06255 R15 2.06046 0.00000 -0.00000 -0.00002 -0.00003 2.06044 R16 2.27591 -0.00000 -0.00000 0.00001 0.00001 2.27592 R17 2.62602 0.00004 -0.00000 0.00005 0.00004 2.62606 R18 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 R19 2.62644 0.00004 -0.00000 0.00006 0.00005 2.62650 R20 2.04710 -0.00000 -0.00000 -0.00001 -0.00001 2.04709 R21 2.62549 -0.00001 -0.00000 -0.00003 -0.00003 2.62546 R22 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R23 2.03716 0.00003 -0.00002 0.00005 0.00003 2.03718 A1 2.09128 -0.00006 0.00001 -0.00013 -0.00012 2.09116 A2 2.09864 0.00000 0.00002 -0.00010 -0.00008 2.09856 A3 2.09326 0.00005 -0.00003 0.00022 0.00020 2.09346 A4 2.09130 -0.00003 0.00002 -0.00009 -0.00008 2.09121 A5 2.08956 0.00012 -0.00003 0.00021 0.00018 2.08974 A6 2.10119 -0.00004 0.00003 -0.00009 -0.00006 2.10113 A7 2.16877 -0.00007 0.00004 -0.00022 -0.00019 2.16859 A8 2.16025 0.00002 0.00002 0.00014 0.00016 2.16040 A9 1.94627 0.00020 -0.00003 0.00026 0.00022 1.94649 A10 2.19285 -0.00000 0.00004 -0.00006 -0.00002 2.19283 A11 1.89847 -0.00009 0.00002 -0.00014 -0.00012 1.89835 A12 2.19179 0.00010 -0.00006 0.00021 0.00015 2.19194 A13 1.84022 -0.00000 0.00000 -0.00003 -0.00003 1.84019 A14 1.89186 0.00000 0.00001 0.00023 0.00024 1.89210 A15 1.88816 -0.00000 -0.00002 -0.00024 -0.00026 1.88790 A16 1.99096 -0.00016 -0.00003 0.00028 0.00025 1.99121 A17 1.98035 0.00016 0.00005 -0.00030 -0.00025 1.98010 A18 1.86853 0.00000 0.00000 0.00005 0.00005 1.86858 A19 1.84002 0.00003 0.00000 -0.00001 -0.00001 1.84000 A20 1.98044 -0.00017 -0.00007 -0.00027 -0.00034 1.98010 A21 1.99097 0.00016 0.00008 0.00026 0.00034 1.99131 A22 1.88903 0.00000 -0.00001 -0.00021 -0.00022 1.88881 A23 1.89066 -0.00002 -0.00000 0.00026 0.00026 1.89092 A24 1.86893 0.00000 0.00000 -0.00003 -0.00002 1.86891 A25 1.89664 -0.00010 0.00001 -0.00016 -0.00015 1.89649 A26 2.19377 0.00002 0.00005 -0.00000 0.00004 2.19381 A27 2.19277 0.00008 -0.00006 0.00017 0.00011 2.19288 A28 2.10593 -0.00001 0.00002 -0.00002 0.00000 2.10593 A29 2.07902 -0.00000 -0.00002 -0.00000 -0.00002 2.07900 A30 2.09822 0.00001 0.00000 0.00002 0.00002 2.09824 A31 2.08246 0.00002 -0.00002 0.00009 0.00007 2.08253 A32 2.10040 -0.00001 0.00001 -0.00006 -0.00005 2.10036 A33 2.10032 -0.00001 0.00001 -0.00004 -0.00002 2.10030 A34 2.10703 -0.00002 0.00002 -0.00007 -0.00005 2.10698 A35 2.09781 0.00002 0.00000 0.00005 0.00005 2.09786 A36 2.07834 0.00000 -0.00002 0.00003 0.00000 2.07835 A37 2.08995 -0.00005 0.00001 -0.00008 -0.00008 2.08987 A38 2.09953 0.00001 0.00002 -0.00007 -0.00005 2.09948 A39 2.09358 0.00003 -0.00002 0.00015 0.00013 2.09371 D1 3.10977 0.00066 0.00018 0.00032 0.00049 3.11026 D2 0.01931 -0.00059 -0.00016 -0.00035 -0.00051 0.01880 D3 -0.02780 0.00075 0.00017 0.00062 0.00079 -0.02701 D4 -3.11825 -0.00051 -0.00017 -0.00005 -0.00022 -3.11847 D5 -0.00910 0.00024 0.00005 0.00017 0.00022 -0.00889 D6 3.13679 0.00016 0.00003 0.00023 0.00026 3.13705 D7 3.12847 0.00015 0.00005 -0.00013 -0.00008 3.12840 D8 -0.00882 0.00008 0.00004 -0.00007 -0.00004 -0.00886 D9 2.72271 -0.00333 -0.00000 0.00000 0.00000 2.72271 D10 -0.56515 -0.00193 0.00016 0.00164 0.00180 -0.56335 D11 -0.47037 -0.00206 0.00034 0.00068 0.00102 -0.46935 D12 2.52496 -0.00066 0.00050 0.00232 0.00282 2.52778 D13 -0.01918 0.00059 0.00018 0.00036 0.00053 -0.01865 D14 3.13920 0.00052 0.00015 0.00027 0.00042 3.13962 D15 -3.10934 -0.00067 -0.00016 -0.00032 -0.00048 -3.10982 D16 0.04904 -0.00075 -0.00019 -0.00040 -0.00059 0.04845 D17 -0.10099 0.00080 0.00001 0.00075 0.00075 -0.10024 D18 3.05361 0.00071 0.00002 0.00004 0.00006 3.05367 D19 -3.11199 -0.00044 -0.00014 -0.00072 -0.00086 -3.11285 D20 0.04261 -0.00053 -0.00013 -0.00142 -0.00154 0.04107 D21 -3.08566 -0.00070 -0.00014 -0.00159 -0.00173 -3.08739 D22 0.05411 -0.00077 -0.00017 -0.00130 -0.00147 0.05265 D23 -0.07391 0.00053 0.00000 -0.00017 -0.00016 -0.07407 D24 3.06586 0.00045 -0.00003 0.00013 0.00010 3.06597 D25 0.00574 0.00031 0.00019 0.00239 0.00258 0.00832 D26 2.14437 0.00013 0.00016 0.00283 0.00298 2.14735 D27 -2.11838 0.00013 0.00015 0.00288 0.00303 -2.11535 D28 -3.12285 0.00023 0.00021 0.00169 0.00189 -3.12096 D29 -0.98423 0.00004 0.00017 0.00213 0.00230 -0.98193 D30 1.03621 0.00004 0.00016 0.00219 0.00235 1.03856 D31 -0.04710 -0.00001 -0.00018 -0.00239 -0.00257 -0.04967 D32 2.01714 -0.00008 -0.00024 -0.00280 -0.00304 2.01410 D33 -2.11917 -0.00009 -0.00023 -0.00285 -0.00307 -2.12224 D34 -2.12077 0.00008 -0.00017 -0.00281 -0.00298 -2.12376 D35 -0.05653 0.00001 -0.00023 -0.00322 -0.00345 -0.05998 D36 2.09034 -0.00000 -0.00021 -0.00327 -0.00348 2.08686 D37 2.01616 0.00008 -0.00018 -0.00286 -0.00304 2.01312 D38 -2.20278 0.00000 -0.00024 -0.00327 -0.00351 -2.20629 D39 -0.05591 -0.00001 -0.00022 -0.00332 -0.00354 -0.05945 D40 0.07372 -0.00031 0.00012 0.00164 0.00176 0.07549 D41 -3.06605 -0.00024 0.00015 0.00135 0.00150 -3.06455 D42 -2.05085 -0.00012 0.00021 0.00208 0.00229 -2.04856 D43 1.09257 -0.00005 0.00024 0.00179 0.00203 1.09459 D44 2.21160 -0.00012 0.00021 0.00208 0.00230 2.21389 D45 -0.92817 -0.00004 0.00024 0.00179 0.00203 -0.92614 D46 -0.00129 0.00012 0.00005 0.00002 0.00007 -0.00123 D47 -3.14053 -0.00004 -0.00000 0.00008 0.00008 -3.14045 D48 3.13595 0.00020 0.00007 -0.00004 0.00002 3.13598 D49 -0.00328 0.00004 0.00001 0.00002 0.00004 -0.00325 D50 0.00141 -0.00012 -0.00003 -0.00001 -0.00005 0.00137 D51 -3.13708 -0.00020 -0.00006 -0.00024 -0.00029 -3.13737 D52 3.14065 0.00004 0.00002 -0.00008 -0.00006 3.14059 D53 0.00216 -0.00004 -0.00000 -0.00030 -0.00031 0.00185 D54 0.00886 -0.00024 -0.00008 -0.00018 -0.00026 0.00860 D55 3.13372 -0.00016 -0.00005 -0.00009 -0.00014 3.13357 D56 -3.13580 -0.00016 -0.00006 0.00005 -0.00001 -3.13582 D57 -0.01095 -0.00008 -0.00003 0.00013 0.00010 -0.01085 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008561 0.001800 NO RMS Displacement 0.001867 0.001200 NO Predicted change in Energy=-1.922200D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434672 -1.158367 0.713949 2 6 0 0.035312 0.007238 1.322743 3 7 0 1.292365 -0.006877 2.017758 4 6 0 2.089035 1.135391 2.240627 5 8 0 1.875490 2.236934 1.801395 6 6 0 3.269800 0.745022 3.110766 7 6 0 3.103697 -0.747636 3.374417 8 6 0 1.797498 -1.133007 2.704397 9 8 0 1.277743 -2.218395 2.752137 10 1 0 3.900782 -1.356165 2.943578 11 1 0 3.037289 -1.008316 4.431048 12 1 0 4.187782 1.004188 2.582102 13 1 0 3.239998 1.352069 4.017093 14 6 0 -1.667805 -1.154449 0.073859 15 6 0 -2.445797 -0.003444 0.041484 16 6 0 -1.979335 1.150949 0.659192 17 6 0 -0.748381 1.163446 1.303274 18 1 0 -0.395177 2.067704 1.772012 19 1 0 -2.575911 2.055144 0.646008 20 1 0 -3.406961 -0.006490 -0.458153 21 1 0 -2.019519 -2.063779 -0.398348 22 1 0 0.153970 -2.061158 0.742578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396478 0.000000 3 N 2.451225 1.436463 0.000000 4 C 3.736465 2.516550 1.410366 0.000000 5 O 4.248230 2.930343 2.328419 1.204958 0.000000 6 C 4.805282 3.768722 2.381233 1.517806 2.425769 7 C 4.445992 3.767517 2.381213 2.420911 3.590342 8 C 2.990838 2.512852 1.412375 2.333604 3.489699 9 O 2.865351 2.922369 2.330308 3.488226 4.594689 10 H 4.879194 4.407702 3.079215 3.159813 4.279807 11 H 5.088601 4.439006 3.141912 3.208210 4.335493 12 H 5.434494 4.452292 3.118361 2.130389 2.734202 13 H 5.542224 4.397511 3.104408 2.127791 2.748488 14 C 1.389369 2.410360 3.722670 4.904294 5.200077 15 C 2.414680 2.792425 4.228418 5.166999 5.175915 16 C 2.778835 2.409809 3.726967 4.364953 4.164573 17 C 2.415892 1.396915 2.458615 2.988369 2.878403 18 H 3.395378 2.152367 2.685530 2.694460 2.277154 19 H 3.862146 3.386794 4.593167 5.015026 4.602493 20 H 3.396343 3.875697 5.311666 6.228426 6.167885 21 H 2.137456 3.387270 4.586610 5.837731 6.205329 22 H 1.078124 2.151496 2.672470 4.025737 4.749560 6 7 8 9 10 6 C 0.000000 7 C 1.524838 0.000000 8 C 2.420703 1.517759 0.000000 9 O 3.588697 2.425793 1.204363 0.000000 10 H 2.200244 1.091455 2.128571 2.767748 0.000000 11 H 2.207125 1.090336 2.129308 2.716438 1.754762 12 H 1.090570 2.207236 3.208740 4.345374 2.405057 13 H 1.091248 2.200084 3.159047 4.266002 2.987239 14 C 6.100060 5.816048 4.350691 4.120850 6.267786 15 C 6.530600 6.516068 5.135423 5.110616 7.108521 16 C 5.807617 6.067478 4.864544 5.132392 6.788212 17 C 4.425820 4.772879 3.703828 4.200146 5.536584 18 H 4.119927 4.768224 3.990202 4.704248 5.617001 19 H 6.477947 6.896212 5.790335 6.127770 7.672250 20 H 7.607962 7.591216 6.193316 6.094664 8.172913 21 H 6.941192 6.497179 5.006295 4.563047 6.835141 22 H 4.815741 4.165670 2.722386 2.307794 4.402274 11 12 13 14 15 11 H 0.000000 12 H 2.965199 0.000000 13 H 2.404967 1.754569 0.000000 14 C 6.414387 6.725986 6.776301 0.000000 15 C 7.095229 7.174568 7.069027 1.389652 0.000000 16 C 6.637457 6.461614 6.209460 2.398859 1.389882 17 C 5.369434 5.101614 4.827791 2.780187 2.415567 18 H 5.321108 4.773973 4.332091 3.858183 3.389605 19 H 7.430971 7.113404 6.758944 3.384302 2.149456 20 H 8.150847 8.242860 8.127458 2.150700 1.083274 21 H 7.071660 7.538308 7.669854 1.083312 2.149453 22 H 4.798627 5.389975 5.647666 2.142002 3.388881 16 17 18 19 20 16 C 0.000000 17 C 1.389333 0.000000 18 H 2.142047 1.078031 0.000000 19 H 1.083349 2.137052 2.454312 0.000000 20 H 2.150870 3.396972 4.283312 2.481965 0.000000 21 H 3.384447 3.863456 4.941468 4.285532 2.482139 22 H 3.856887 3.395098 4.290548 4.940195 4.282949 21 22 21 H 0.000000 22 H 2.454745 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6161561 0.6192324 0.4640154 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9003215160 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.78D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000166 -0.000158 0.000311 Rot= 1.000000 0.000014 0.000012 0.000004 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. SCF Done: E(RB3LYP) = -591.891845721 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001648099 0.000887627 -0.002973231 2 6 -0.001485918 -0.001638454 0.002660030 3 7 -0.001901878 0.001355445 0.003466234 4 6 0.001743184 -0.000604967 -0.003151070 5 8 -0.000001959 0.000000068 0.000000332 6 6 0.000000715 0.000007035 0.000000222 7 6 0.000001243 -0.000006547 0.000000304 8 6 0.000000018 0.000004978 -0.000001417 9 8 0.000000327 -0.000001022 0.000000385 10 1 0.000000508 0.000001829 0.000000389 11 1 -0.000001980 0.000001722 0.000000017 12 1 -0.000000988 -0.000000793 -0.000000872 13 1 -0.000000720 -0.000001113 0.000002064 14 6 -0.000005258 0.000003730 -0.000002389 15 6 0.000002666 0.000000239 0.000000192 16 6 -0.000009553 -0.000005273 -0.000004760 17 6 0.000010824 -0.000009312 0.000005411 18 1 -0.000002438 0.000001138 0.000000113 19 1 0.000001044 -0.000000628 -0.000000603 20 1 -0.000001409 0.000001856 -0.000000742 21 1 0.000001937 0.000000847 -0.000000414 22 1 0.000001538 0.000001593 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466234 RMS 0.000913834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003323584 RMS 0.000474057 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 27 out of 61 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= -1.89D-07 DEPred=-1.92D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.34D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00055 0.00595 0.00910 0.01848 0.01944 Eigenvalues --- 0.02039 0.02204 0.02232 0.02279 0.02337 Eigenvalues --- 0.02583 0.02758 0.02769 0.03553 0.03716 Eigenvalues --- 0.04797 0.05093 0.05560 0.08397 0.08628 Eigenvalues --- 0.08978 0.10414 0.14879 0.15051 0.15520 Eigenvalues --- 0.15883 0.15980 0.19194 0.19829 0.20895 Eigenvalues --- 0.21679 0.22000 0.23790 0.25822 0.26170 Eigenvalues --- 0.28332 0.28981 0.29400 0.31278 0.34614 Eigenvalues --- 0.34671 0.34701 0.34737 0.35576 0.35586 Eigenvalues --- 0.35613 0.35777 0.36014 0.36893 0.37859 Eigenvalues --- 0.40037 0.42937 0.45932 0.46961 0.47179 Eigenvalues --- 0.48510 0.51515 0.95563 1.006571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.85408286D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81855 0.18145 Iteration 1 RMS(Cart)= 0.00026360 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63896 -0.00001 0.00001 -0.00000 0.00000 2.63896 R2 2.62553 0.00000 0.00000 0.00001 0.00001 2.62554 R3 2.03736 -0.00000 -0.00001 0.00001 -0.00000 2.03736 R4 2.71452 0.00000 0.00000 0.00000 0.00000 2.71453 R5 2.63979 -0.00002 -0.00000 -0.00001 -0.00001 2.63977 R6 2.66520 -0.00003 0.00001 -0.00002 -0.00000 2.66520 R7 2.66900 -0.00003 0.00004 -0.00004 -0.00001 2.66899 R8 2.27704 0.00000 -0.00001 0.00001 0.00000 2.27704 R9 2.86824 0.00001 -0.00002 0.00000 -0.00001 2.86822 R10 2.88153 0.00004 0.00000 0.00001 0.00001 2.88154 R11 2.06088 0.00000 0.00001 -0.00000 0.00001 2.06088 R12 2.06216 0.00000 -0.00001 0.00000 -0.00001 2.06215 R13 2.86815 0.00001 -0.00002 0.00002 0.00000 2.86815 R14 2.06255 -0.00000 -0.00001 -0.00000 -0.00001 2.06254 R15 2.06044 -0.00000 0.00000 0.00000 0.00001 2.06044 R16 2.27592 0.00000 -0.00000 0.00000 0.00000 2.27592 R17 2.62606 0.00001 -0.00001 -0.00000 -0.00001 2.62605 R18 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R19 2.62650 0.00001 -0.00001 -0.00000 -0.00001 2.62648 R20 2.04709 0.00000 0.00000 0.00000 0.00000 2.04710 R21 2.62546 0.00001 0.00001 0.00001 0.00002 2.62548 R22 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R23 2.03718 0.00000 -0.00000 0.00001 0.00000 2.03719 A1 2.09116 -0.00002 0.00002 -0.00001 0.00002 2.09117 A2 2.09856 0.00001 0.00001 -0.00003 -0.00002 2.09855 A3 2.09346 0.00001 -0.00004 0.00004 0.00000 2.09346 A4 2.09121 0.00001 0.00001 0.00001 0.00003 2.09124 A5 2.08974 0.00005 -0.00003 0.00001 -0.00002 2.08972 A6 2.10113 -0.00000 0.00001 -0.00002 -0.00001 2.10112 A7 2.16859 0.00001 0.00003 -0.00004 -0.00001 2.16858 A8 2.16040 0.00002 -0.00003 0.00004 0.00001 2.16042 A9 1.94649 0.00011 -0.00004 0.00003 -0.00001 1.94648 A10 2.19283 0.00003 0.00000 -0.00002 -0.00002 2.19281 A11 1.89835 -0.00005 0.00002 -0.00000 0.00002 1.89836 A12 2.19194 0.00003 -0.00003 0.00003 -0.00000 2.19194 A13 1.84019 0.00000 0.00001 -0.00001 -0.00001 1.84018 A14 1.89210 0.00001 -0.00004 -0.00001 -0.00006 1.89204 A15 1.88790 -0.00001 0.00005 0.00000 0.00005 1.88796 A16 1.99121 -0.00016 -0.00005 -0.00001 -0.00006 1.99115 A17 1.98010 0.00016 0.00005 0.00000 0.00005 1.98015 A18 1.86858 0.00000 -0.00001 0.00003 0.00002 1.86860 A19 1.84000 0.00003 0.00000 0.00001 0.00001 1.84001 A20 1.98010 -0.00017 0.00006 -0.00002 0.00005 1.98014 A21 1.99131 0.00015 -0.00006 -0.00001 -0.00007 1.99124 A22 1.88881 -0.00000 0.00004 0.00002 0.00006 1.88887 A23 1.89092 -0.00002 -0.00005 -0.00001 -0.00006 1.89086 A24 1.86891 0.00001 0.00000 0.00001 0.00001 1.86892 A25 1.89649 -0.00005 0.00003 -0.00001 0.00001 1.89650 A26 2.19381 0.00003 -0.00001 0.00000 -0.00000 2.19381 A27 2.19288 0.00003 -0.00002 0.00001 -0.00001 2.19287 A28 2.10593 -0.00000 -0.00000 0.00000 0.00000 2.10594 A29 2.07900 -0.00000 0.00000 -0.00002 -0.00001 2.07899 A30 2.09824 0.00000 -0.00000 0.00001 0.00001 2.09825 A31 2.08253 0.00001 -0.00001 -0.00000 -0.00001 2.08252 A32 2.10036 -0.00000 0.00001 0.00001 0.00002 2.10038 A33 2.10030 -0.00001 0.00000 -0.00001 -0.00001 2.10029 A34 2.10698 0.00000 0.00001 -0.00000 0.00001 2.10699 A35 2.09786 0.00000 -0.00001 0.00001 -0.00000 2.09785 A36 2.07835 -0.00000 -0.00000 -0.00001 -0.00001 2.07834 A37 2.08987 -0.00002 0.00001 -0.00000 0.00001 2.08988 A38 2.09948 0.00002 0.00001 0.00000 0.00001 2.09949 A39 2.09371 0.00001 -0.00002 -0.00000 -0.00002 2.09369 D1 3.11026 0.00065 -0.00009 0.00003 -0.00006 3.11020 D2 0.01880 -0.00058 0.00009 -0.00006 0.00004 0.01883 D3 -0.02701 0.00073 -0.00014 0.00007 -0.00007 -0.02708 D4 -3.11847 -0.00050 0.00004 -0.00002 0.00002 -3.11845 D5 -0.00889 0.00023 -0.00004 0.00002 -0.00002 -0.00890 D6 3.13705 0.00016 -0.00005 0.00003 -0.00001 3.13703 D7 3.12840 0.00015 0.00001 -0.00002 -0.00000 3.12839 D8 -0.00886 0.00008 0.00001 -0.00001 -0.00000 -0.00886 D9 2.72271 -0.00332 -0.00000 0.00000 -0.00000 2.72271 D10 -0.56335 -0.00194 -0.00033 0.00027 -0.00006 -0.56340 D11 -0.46935 -0.00208 -0.00018 0.00009 -0.00010 -0.46944 D12 2.52778 -0.00070 -0.00051 0.00036 -0.00015 2.52763 D13 -0.01865 0.00058 -0.00010 0.00006 -0.00004 -0.01868 D14 3.13962 0.00050 -0.00008 0.00005 -0.00002 3.13960 D15 -3.10982 -0.00066 0.00009 -0.00003 0.00006 -3.10976 D16 0.04845 -0.00074 0.00011 -0.00004 0.00007 0.04852 D17 -0.10024 0.00078 -0.00014 0.00022 0.00008 -0.10016 D18 3.05367 0.00071 -0.00001 0.00015 0.00013 3.05381 D19 -3.11285 -0.00045 0.00016 -0.00003 0.00013 -3.11272 D20 0.04107 -0.00052 0.00028 -0.00010 0.00018 0.04125 D21 -3.08739 -0.00070 0.00031 -0.00012 0.00020 -3.08719 D22 0.05265 -0.00077 0.00027 -0.00013 0.00014 0.05278 D23 -0.07407 0.00052 0.00003 0.00012 0.00015 -0.07392 D24 3.06597 0.00045 -0.00002 0.00011 0.00009 3.06606 D25 0.00832 0.00031 -0.00047 0.00004 -0.00043 0.00789 D26 2.14735 0.00012 -0.00054 0.00001 -0.00053 2.14682 D27 -2.11535 0.00012 -0.00055 0.00004 -0.00051 -2.11586 D28 -3.12096 0.00023 -0.00034 -0.00003 -0.00038 -3.12133 D29 -0.98193 0.00005 -0.00042 -0.00006 -0.00048 -0.98240 D30 1.03856 0.00005 -0.00043 -0.00003 -0.00046 1.03810 D31 -0.04967 -0.00000 0.00047 0.00003 0.00050 -0.04917 D32 2.01410 -0.00008 0.00055 0.00005 0.00060 2.01471 D33 -2.12224 -0.00008 0.00056 0.00004 0.00060 -2.12164 D34 -2.12376 0.00008 0.00054 0.00006 0.00060 -2.12315 D35 -0.05998 0.00000 0.00063 0.00008 0.00071 -0.05927 D36 2.08686 -0.00000 0.00063 0.00007 0.00071 2.08757 D37 2.01312 0.00008 0.00055 0.00003 0.00058 2.01371 D38 -2.20629 0.00000 0.00064 0.00005 0.00069 -2.20560 D39 -0.05945 -0.00000 0.00064 0.00004 0.00069 -0.05876 D40 0.07549 -0.00031 -0.00032 -0.00009 -0.00041 0.07507 D41 -3.06455 -0.00023 -0.00027 -0.00008 -0.00035 -3.06490 D42 -2.04856 -0.00013 -0.00042 -0.00009 -0.00050 -2.04906 D43 1.09459 -0.00005 -0.00037 -0.00007 -0.00044 1.09415 D44 2.21389 -0.00012 -0.00042 -0.00010 -0.00052 2.21337 D45 -0.92614 -0.00005 -0.00037 -0.00009 -0.00046 -0.92660 D46 -0.00123 0.00012 -0.00001 0.00001 -0.00000 -0.00123 D47 -3.14045 -0.00004 -0.00001 0.00001 -0.00000 -3.14045 D48 3.13598 0.00019 -0.00000 0.00000 -0.00000 3.13597 D49 -0.00325 0.00004 -0.00001 0.00000 -0.00000 -0.00325 D50 0.00137 -0.00012 0.00001 -0.00001 0.00000 0.00137 D51 -3.13737 -0.00020 0.00005 -0.00006 -0.00000 -3.13737 D52 3.14059 0.00004 0.00001 -0.00001 -0.00000 3.14059 D53 0.00185 -0.00004 0.00006 -0.00006 -0.00001 0.00185 D54 0.00860 -0.00023 0.00005 -0.00003 0.00002 0.00862 D55 3.13357 -0.00016 0.00003 -0.00002 0.00001 3.13358 D56 -3.13582 -0.00016 0.00000 0.00002 0.00002 -3.13579 D57 -0.01085 -0.00008 -0.00002 0.00003 0.00001 -0.01083 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001304 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-7.595301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0781 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4365 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4104 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4124 -DE/DX = 0.0 ! ! R8 R(4,5) 1.205 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5178 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5248 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0912 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5178 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0915 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0903 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3897 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3899 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.078 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.8146 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2388 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.9461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8178 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.7333 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.3861 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.2508 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.7821 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.5256 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.6399 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.7672 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 125.5888 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4351 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4093 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.1689 -DE/DX = 0.0 ! ! A16 A(7,6,12) 114.0879 -DE/DX = -0.0002 ! ! A17 A(7,6,13) 113.4512 -DE/DX = 0.0002 ! ! A18 A(12,6,13) 107.0618 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4245 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.4512 -DE/DX = -0.0002 ! ! A21 A(6,7,11) 114.0937 -DE/DX = 0.0002 ! ! A22 A(8,7,10) 108.2207 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3418 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0807 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.6607 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 125.6963 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.6429 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.6612 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.1178 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2205 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.3201 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.3416 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.3381 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.7211 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1983 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.0804 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.741 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2913 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.9608 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.2046 -DE/DX = 0.0007 ! ! D2 D(14,1,2,17) 1.0771 -DE/DX = -0.0006 ! ! D3 D(22,1,2,3) -1.5477 -DE/DX = 0.0007 ! ! D4 D(22,1,2,17) -178.6752 -DE/DX = -0.0005 ! ! D5 D(2,1,14,15) -0.5093 -DE/DX = 0.0002 ! ! D6 D(2,1,14,21) 179.7395 -DE/DX = 0.0002 ! ! D7 D(22,1,14,15) 179.2438 -DE/DX = 0.0002 ! ! D8 D(22,1,14,21) -0.5074 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 155.9999 -DE/DX = -0.0033 ! ! D10 D(1,2,3,8) -32.2774 -DE/DX = -0.0019 ! ! D11 D(17,2,3,4) -26.8916 -DE/DX = -0.0021 ! ! D12 D(17,2,3,8) 144.8311 -DE/DX = -0.0007 ! ! D13 D(1,2,17,16) -1.0684 -DE/DX = 0.0006 ! ! D14 D(1,2,17,18) 179.8872 -DE/DX = 0.0005 ! ! D15 D(3,2,17,16) -178.1794 -DE/DX = -0.0007 ! ! D16 D(3,2,17,18) 2.7762 -DE/DX = -0.0007 ! ! D17 D(2,3,4,5) -5.7435 -DE/DX = 0.0008 ! ! D18 D(2,3,4,6) 174.9626 -DE/DX = 0.0007 ! ! D19 D(8,3,4,5) -178.3531 -DE/DX = -0.0004 ! ! D20 D(8,3,4,6) 2.353 -DE/DX = -0.0005 ! ! D21 D(2,3,8,7) -176.8943 -DE/DX = -0.0007 ! ! D22 D(2,3,8,9) 3.0164 -DE/DX = -0.0008 ! ! D23 D(4,3,8,7) -4.2438 -DE/DX = 0.0005 ! ! D24 D(4,3,8,9) 175.6669 -DE/DX = 0.0004 ! ! D25 D(3,4,6,7) 0.4767 -DE/DX = 0.0003 ! ! D26 D(3,4,6,12) 123.034 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -121.2007 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -178.8176 -DE/DX = 0.0002 ! ! D29 D(5,4,6,12) -56.2603 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 59.505 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -2.8461 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 115.3996 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -121.5955 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -121.6823 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -3.4366 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 119.5683 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 115.3433 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -126.411 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -3.4061 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 4.325 -DE/DX = -0.0003 ! ! D41 D(6,7,8,9) -175.5858 -DE/DX = -0.0002 ! ! D42 D(10,7,8,3) -117.3738 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 62.7154 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 126.8468 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -53.064 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.0703 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.9345 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.6782 -DE/DX = 0.0002 ! ! D49 D(21,14,15,20) -0.186 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0783 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.758 -DE/DX = -0.0002 ! ! D52 D(20,15,16,17) 179.9425 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1062 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.4928 -DE/DX = -0.0002 ! ! D55 D(15,16,17,18) 179.5404 -DE/DX = -0.0002 ! ! D56 D(19,16,17,2) -179.6691 -DE/DX = -0.0002 ! ! D57 D(19,16,17,18) -0.6215 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01731496 RMS(Int)= 0.00735487 Iteration 2 RMS(Cart)= 0.00015918 RMS(Int)= 0.00735415 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00735415 Iteration 1 RMS(Cart)= 0.01016268 RMS(Int)= 0.00431539 Iteration 2 RMS(Cart)= 0.00596506 RMS(Int)= 0.00480982 Iteration 3 RMS(Cart)= 0.00350028 RMS(Int)= 0.00547600 Iteration 4 RMS(Cart)= 0.00205363 RMS(Int)= 0.00595436 Iteration 5 RMS(Cart)= 0.00120476 RMS(Int)= 0.00625783 Iteration 6 RMS(Cart)= 0.00070674 RMS(Int)= 0.00644251 Iteration 7 RMS(Cart)= 0.00041457 RMS(Int)= 0.00655292 Iteration 8 RMS(Cart)= 0.00024318 RMS(Int)= 0.00661837 Iteration 9 RMS(Cart)= 0.00014265 RMS(Int)= 0.00665698 Iteration 10 RMS(Cart)= 0.00008367 RMS(Int)= 0.00667971 Iteration 11 RMS(Cart)= 0.00004908 RMS(Int)= 0.00669306 Iteration 12 RMS(Cart)= 0.00002879 RMS(Int)= 0.00670091 Iteration 13 RMS(Cart)= 0.00001689 RMS(Int)= 0.00670551 Iteration 14 RMS(Cart)= 0.00000991 RMS(Int)= 0.00670821 Iteration 15 RMS(Cart)= 0.00000581 RMS(Int)= 0.00670980 Iteration 16 RMS(Cart)= 0.00000341 RMS(Int)= 0.00671073 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00671127 Iteration 18 RMS(Cart)= 0.00000117 RMS(Int)= 0.00671159 Iteration 19 RMS(Cart)= 0.00000069 RMS(Int)= 0.00671178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446022 -1.167148 0.729474 2 6 0 0.055176 0.011112 1.287814 3 7 0 1.311939 -0.006233 1.983285 4 6 0 2.080329 1.143859 2.262259 5 8 0 1.851813 2.255132 1.856179 6 6 0 3.253645 0.749672 3.140254 7 6 0 3.108564 -0.751549 3.360623 8 6 0 1.819940 -1.138722 2.658522 9 8 0 1.314447 -2.231813 2.674029 10 1 0 3.921497 -1.339547 2.930830 11 1 0 3.027194 -1.036675 4.409909 12 1 0 4.174958 1.043619 2.635978 13 1 0 3.196372 1.326911 4.064652 14 6 0 -1.689982 -1.165383 0.110630 15 6 0 -2.453040 -0.005517 0.056927 16 6 0 -1.962238 1.158681 0.635682 17 6 0 -0.720142 1.173061 1.258028 18 1 0 -0.350610 2.084124 1.700355 19 1 0 -2.549182 2.068923 0.610749 20 1 0 -3.423237 -0.010364 -0.424965 21 1 0 -2.062830 -2.084071 -0.326083 22 1 0 0.128610 -2.078072 0.778784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396868 0.000000 3 N 2.451569 1.436466 0.000000 4 C 3.751351 2.516725 1.411014 0.000000 5 O 4.273349 2.930285 2.328388 1.205010 0.000000 6 C 4.813896 3.769246 2.383315 1.517540 2.424953 7 C 4.441930 3.768470 2.383362 2.419966 3.589276 8 C 2.976007 2.513036 1.412991 2.331309 3.487552 9 O 2.830910 2.921997 2.330309 3.485870 4.592419 10 H 4.893967 4.412734 3.079831 3.162940 4.284879 11 H 5.062198 4.436014 3.145221 3.203698 4.328863 12 H 5.465867 4.456032 3.118505 2.130066 2.733652 13 H 5.532700 4.394231 3.108125 2.127834 2.747141 14 C 1.389391 2.411530 3.723170 4.917047 5.224096 15 C 2.414505 2.794013 4.229176 5.170686 5.184554 16 C 2.777983 2.410840 3.727371 4.357560 4.151964 17 C 2.414765 1.397187 2.458879 2.975227 2.853702 18 H 3.394479 2.152262 2.685835 2.666328 2.214541 19 H 3.861287 3.387578 4.593298 5.001561 4.577611 20 H 3.396276 3.877297 5.312399 6.232387 6.177559 21 H 2.137526 3.388275 4.586901 5.855324 6.238219 22 H 1.078153 2.151556 2.672753 4.048548 4.786112 6 7 8 9 10 6 C 0.000000 7 C 1.524229 0.000000 8 C 2.419423 1.517696 0.000000 9 O 3.587075 2.425170 1.204413 0.000000 10 H 2.203342 1.091478 2.128620 2.767453 0.000000 11 H 2.203256 1.090376 2.129608 2.715720 1.754760 12 H 1.090650 2.210189 3.210799 4.348842 2.414676 13 H 1.091327 2.196215 3.154538 4.259106 2.986863 14 C 6.106186 5.810315 4.337282 4.090829 6.282719 15 C 6.530198 6.511714 5.129407 5.098978 7.118545 16 C 5.800484 6.065255 4.865677 5.136825 6.791700 17 C 4.417355 4.773261 3.709143 4.211624 5.536811 18 H 4.104233 4.771102 4.002014 4.727343 5.611283 19 H 6.466191 6.893980 5.794100 6.138492 7.672688 20 H 7.607181 7.585806 6.186436 6.081468 8.183716 21 H 6.950576 6.489278 4.987730 4.519790 6.853756 22 H 4.830996 4.160010 2.697478 2.240937 4.422976 11 12 13 14 15 11 H 0.000000 12 H 2.965101 0.000000 13 H 2.394653 1.754706 0.000000 14 C 6.383738 6.756818 6.761824 0.000000 15 C 7.074228 7.189057 7.053586 1.389400 0.000000 16 C 6.630144 6.455974 6.196563 2.398140 1.389676 17 C 5.372133 5.086994 4.820777 2.779466 2.415496 18 H 5.337662 4.736961 4.329475 3.857517 3.389346 19 H 7.427942 7.096961 6.744733 3.383650 2.149247 20 H 8.126339 8.259105 8.109512 2.150606 1.083294 21 H 7.031002 7.580649 7.653271 1.083384 2.149268 22 H 4.761445 5.437560 5.639326 2.141659 3.388433 16 17 18 19 20 16 C 0.000000 17 C 1.389361 0.000000 18 H 2.141803 1.078074 0.000000 19 H 1.083359 2.137037 2.453812 0.000000 20 H 2.150850 3.397010 4.283095 2.481957 0.000000 21 H 3.383866 3.862787 4.940850 4.285039 2.482086 22 H 3.855994 3.394100 4.289851 4.939269 4.282528 21 22 21 H 0.000000 22 H 2.454216 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6163237 0.6221385 0.4628008 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.2692358177 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004403 0.030132 -0.011097 Rot= 0.999980 -0.005504 -0.000391 -0.002964 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.890840583 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002275114 0.000212874 -0.004641185 2 6 -0.003300177 -0.002535330 0.005476715 3 7 -0.001540664 0.001827283 0.004484180 4 6 0.001935077 -0.000702717 -0.003909541 5 8 0.000836940 0.000390574 0.000212927 6 6 -0.000104951 0.000169114 0.000173792 7 6 -0.000168544 -0.000025292 0.000102765 8 6 0.000086671 -0.000314247 -0.000648901 9 8 0.000786292 -0.000377840 0.000844698 10 1 0.000078934 0.000261536 -0.000104540 11 1 -0.000083056 -0.000309631 -0.000102918 12 1 0.000033324 -0.000294065 0.000012351 13 1 0.000014332 0.000267002 -0.000208197 14 6 0.000060352 0.000314943 -0.000064242 15 6 -0.000394983 -0.000092942 -0.000009571 16 6 0.000180516 -0.000220552 -0.000043234 17 6 -0.000054178 0.001250639 -0.000956343 18 1 -0.000327472 -0.000335679 -0.000345171 19 1 0.000031291 0.000019026 0.000054393 20 1 -0.000007517 0.000015283 -0.000045665 21 1 0.000071231 0.000013283 0.000048279 22 1 -0.000408533 0.000466736 -0.000330590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005476715 RMS 0.001384513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004606439 RMS 0.000774700 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00055 0.00601 0.00919 0.01854 0.01944 Eigenvalues --- 0.02041 0.02205 0.02232 0.02280 0.02337 Eigenvalues --- 0.02583 0.02758 0.02769 0.03555 0.03720 Eigenvalues --- 0.04796 0.05096 0.05558 0.08395 0.08625 Eigenvalues --- 0.08973 0.10413 0.14877 0.15051 0.15524 Eigenvalues --- 0.15882 0.15979 0.19096 0.19805 0.20873 Eigenvalues --- 0.21660 0.21994 0.23785 0.25805 0.26163 Eigenvalues --- 0.28284 0.28972 0.29386 0.31256 0.34614 Eigenvalues --- 0.34671 0.34700 0.34736 0.35576 0.35584 Eigenvalues --- 0.35613 0.35773 0.36011 0.36886 0.37809 Eigenvalues --- 0.40028 0.42929 0.45932 0.46958 0.47178 Eigenvalues --- 0.48506 0.51515 0.95562 1.006571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.83121983D-04 EMin= 5.47404724D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02550932 RMS(Int)= 0.00025713 Iteration 2 RMS(Cart)= 0.00040331 RMS(Int)= 0.00003385 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003385 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000545 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000593 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000623 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63970 0.00074 0.00000 0.00203 0.00205 2.64174 R2 2.62557 0.00009 0.00000 0.00012 0.00012 2.62569 R3 2.03741 -0.00063 0.00000 -0.00185 -0.00185 2.03557 R4 2.71453 0.00204 0.00000 0.00453 0.00453 2.71905 R5 2.64030 0.00099 0.00000 0.00203 0.00205 2.64235 R6 2.66643 0.00080 0.00000 0.00237 0.00238 2.66881 R7 2.67017 0.00116 0.00000 0.00292 0.00294 2.67311 R8 2.27714 0.00013 0.00000 0.00016 0.00016 2.27730 R9 2.86774 -0.00021 0.00000 -0.00089 -0.00090 2.86683 R10 2.88037 -0.00027 0.00000 -0.00157 -0.00159 2.87879 R11 2.06103 -0.00006 0.00000 -0.00033 -0.00033 2.06069 R12 2.06231 -0.00004 0.00000 0.00002 0.00002 2.06233 R13 2.86803 -0.00024 0.00000 -0.00126 -0.00125 2.86677 R14 2.06259 -0.00004 0.00000 0.00015 0.00015 2.06274 R15 2.06051 -0.00001 0.00000 -0.00029 -0.00029 2.06022 R16 2.27601 0.00002 0.00000 0.00006 0.00006 2.27607 R17 2.62559 -0.00011 0.00000 -0.00039 -0.00041 2.62518 R18 2.04730 -0.00006 0.00000 -0.00005 -0.00005 2.04725 R19 2.62611 -0.00008 0.00000 -0.00050 -0.00051 2.62559 R20 2.04713 0.00003 0.00000 -0.00001 -0.00001 2.04712 R21 2.62551 -0.00001 0.00000 0.00016 0.00016 2.62567 R22 2.04725 -0.00000 0.00000 0.00006 0.00006 2.04731 R23 2.03727 -0.00054 0.00000 -0.00174 -0.00174 2.03553 A1 2.09232 0.00014 0.00000 0.00070 0.00072 2.09305 A2 2.09804 0.00017 0.00000 0.00170 0.00169 2.09973 A3 2.09282 -0.00030 0.00000 -0.00240 -0.00241 2.09041 A4 2.09122 0.00052 0.00000 0.00296 0.00278 2.09400 A5 2.08732 -0.00067 0.00000 -0.00248 -0.00261 2.08471 A6 2.10117 0.00033 0.00000 0.00216 0.00197 2.10314 A7 2.16799 0.00017 0.00000 0.00305 0.00295 2.17094 A8 2.15987 0.00062 0.00000 0.00347 0.00337 2.16324 A9 1.94229 -0.00050 0.00000 -0.00272 -0.00280 1.93949 A10 2.19171 0.00097 0.00000 0.00418 0.00419 2.19590 A11 1.90044 0.00015 0.00000 0.00143 0.00141 1.90185 A12 2.19093 -0.00112 0.00000 -0.00562 -0.00561 2.18532 A13 1.83992 0.00014 0.00000 -0.00001 -0.00007 1.83985 A14 1.89190 0.00011 0.00000 0.00000 0.00002 1.89192 A15 1.88820 -0.00023 0.00000 -0.00158 -0.00157 1.88663 A16 1.99621 -0.00054 0.00000 -0.00324 -0.00322 1.99299 A17 1.97522 0.00050 0.00000 0.00437 0.00439 1.97961 A18 1.86860 0.00001 0.00000 0.00031 0.00031 1.86890 A19 1.83920 0.00031 0.00000 0.00043 0.00039 1.83959 A20 1.98533 -0.00052 0.00000 -0.00591 -0.00590 1.97943 A21 1.98644 0.00040 0.00000 0.00670 0.00671 1.99315 A22 1.88893 0.00003 0.00000 -0.00107 -0.00107 1.88786 A23 1.89136 -0.00029 0.00000 -0.00072 -0.00072 1.89064 A24 1.86883 0.00005 0.00000 0.00039 0.00040 1.86923 A25 1.89850 -0.00003 0.00000 0.00098 0.00099 1.89948 A26 2.19280 0.00138 0.00000 0.00476 0.00475 2.19755 A27 2.19189 -0.00135 0.00000 -0.00573 -0.00574 2.18615 A28 2.10597 0.00034 0.00000 0.00198 0.00197 2.10794 A29 2.07898 -0.00024 0.00000 -0.00222 -0.00222 2.07677 A30 2.09821 -0.00010 0.00000 0.00025 0.00026 2.09847 A31 2.08207 -0.00022 0.00000 -0.00233 -0.00236 2.07971 A32 2.10055 0.00012 0.00000 0.00129 0.00130 2.10185 A33 2.10054 0.00010 0.00000 0.00107 0.00108 2.10163 A34 2.10710 0.00029 0.00000 0.00193 0.00192 2.10902 A35 2.09780 -0.00008 0.00000 0.00019 0.00019 2.09800 A36 2.07827 -0.00020 0.00000 -0.00211 -0.00210 2.07616 A37 2.09098 0.00017 0.00000 0.00077 0.00079 2.09177 A38 2.09884 0.00013 0.00000 0.00146 0.00145 2.10029 A39 2.09321 -0.00030 0.00000 -0.00219 -0.00220 2.09101 D1 3.08959 0.00120 0.00000 0.01785 0.01783 3.10742 D2 0.03707 -0.00110 0.00000 -0.01600 -0.01598 0.02109 D3 -0.05016 0.00124 0.00000 0.01772 0.01769 -0.03246 D4 -3.10267 -0.00106 0.00000 -0.01614 -0.01612 -3.11879 D5 -0.01618 0.00037 0.00000 0.00498 0.00498 -0.01120 D6 3.13210 0.00026 0.00000 0.00302 0.00302 3.13512 D7 3.12357 0.00034 0.00000 0.00512 0.00512 3.12868 D8 -0.01134 0.00022 0.00000 0.00316 0.00316 -0.00817 D9 2.82743 -0.00461 0.00000 0.00000 -0.00000 2.82743 D10 -0.50218 -0.00263 0.00000 0.02691 0.02694 -0.47525 D11 -0.40396 -0.00234 0.00000 0.03389 0.03393 -0.37002 D12 2.54962 -0.00036 0.00000 0.06080 0.06087 2.61049 D13 -0.03693 0.00114 0.00000 0.01725 0.01722 -0.01970 D14 3.12376 0.00099 0.00000 0.01498 0.01495 3.13871 D15 -3.08893 -0.00119 0.00000 -0.01684 -0.01681 -3.10573 D16 0.07176 -0.00133 0.00000 -0.01911 -0.01908 0.05268 D17 -0.12465 0.00096 0.00000 0.00708 0.00705 -0.11760 D18 3.03161 0.00101 0.00000 0.00801 0.00798 3.03959 D19 -3.09867 -0.00090 0.00000 -0.01742 -0.01740 -3.11607 D20 0.05759 -0.00085 0.00000 -0.01649 -0.01646 0.04113 D21 -3.06522 -0.00094 0.00000 -0.01753 -0.01750 -3.08273 D22 0.07712 -0.00110 0.00000 -0.01981 -0.01980 0.05732 D23 -0.09028 0.00086 0.00000 0.00679 0.00677 -0.08351 D24 3.05207 0.00070 0.00000 0.00450 0.00447 3.05654 D25 -0.00174 0.00048 0.00000 0.01905 0.01905 0.01732 D26 2.14296 -0.00002 0.00000 0.01521 0.01521 2.15816 D27 -2.11968 -0.00006 0.00000 0.01474 0.01475 -2.10493 D28 -3.12867 0.00051 0.00000 0.01988 0.01988 -3.10879 D29 -0.98398 0.00001 0.00000 0.01604 0.01603 -0.96794 D30 1.03657 -0.00004 0.00000 0.01557 0.01558 1.05215 D31 -0.04914 -0.00002 0.00000 -0.01459 -0.01458 -0.06373 D32 2.01713 -0.00006 0.00000 -0.01887 -0.01886 1.99827 D33 -2.11901 -0.00008 0.00000 -0.01769 -0.01770 -2.13671 D34 -2.12562 0.00006 0.00000 -0.01275 -0.01275 -2.13836 D35 -0.05934 0.00002 0.00000 -0.01703 -0.01703 -0.07637 D36 2.08770 -0.00000 0.00000 -0.01586 -0.01586 2.07184 D37 2.01119 0.00007 0.00000 -0.01415 -0.01415 1.99704 D38 -2.20572 0.00002 0.00000 -0.01843 -0.01843 -2.22416 D39 -0.05868 0.00000 0.00000 -0.01726 -0.01726 -0.07594 D40 0.08475 -0.00048 0.00000 0.00563 0.00563 0.09038 D41 -3.05759 -0.00032 0.00000 0.00792 0.00792 -3.04968 D42 -2.04507 -0.00006 0.00000 0.01292 0.01293 -2.03214 D43 1.09577 0.00010 0.00000 0.01521 0.01521 1.11098 D44 2.21718 0.00002 0.00000 0.01340 0.01340 2.23058 D45 -0.92516 0.00017 0.00000 0.01569 0.01569 -0.90948 D46 -0.00499 0.00030 0.00000 0.00475 0.00475 -0.00024 D47 -3.13926 -0.00006 0.00000 -0.00054 -0.00055 -3.13981 D48 3.12983 0.00041 0.00000 0.00672 0.00672 3.13656 D49 -0.00443 0.00005 0.00000 0.00143 0.00143 -0.00301 D50 0.00511 -0.00026 0.00000 -0.00347 -0.00347 0.00164 D51 -3.13121 -0.00039 0.00000 -0.00587 -0.00587 -3.13709 D52 3.13938 0.00010 0.00000 0.00182 0.00182 3.14120 D53 0.00305 -0.00004 0.00000 -0.00058 -0.00058 0.00248 D54 0.01593 -0.00045 0.00000 -0.00752 -0.00752 0.00841 D55 3.13849 -0.00030 0.00000 -0.00521 -0.00521 3.13328 D56 -3.13087 -0.00032 0.00000 -0.00514 -0.00514 -3.13601 D57 -0.00831 -0.00017 0.00000 -0.00283 -0.00284 -0.01115 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.090519 0.001800 NO RMS Displacement 0.025472 0.001200 NO Predicted change in Energy=-9.242779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464094 -1.172145 0.756107 2 6 0 0.038933 0.007189 1.313245 3 7 0 1.299325 -0.006036 2.007189 4 6 0 2.069061 1.145020 2.284851 5 8 0 1.840159 2.259290 1.887033 6 6 0 3.250504 0.751014 3.151124 7 6 0 3.126533 -0.754969 3.344406 8 6 0 1.830532 -1.143852 2.658449 9 8 0 1.339471 -2.243559 2.672067 10 1 0 3.938636 -1.319794 2.882930 11 1 0 3.070037 -1.068564 4.387024 12 1 0 4.165916 1.062997 2.647320 13 1 0 3.189887 1.314540 4.083742 14 6 0 -1.700264 -1.166767 0.121722 15 6 0 -2.454260 -0.002603 0.043963 16 6 0 -1.957606 1.164722 0.610650 17 6 0 -0.722726 1.177959 1.247405 18 1 0 -0.350241 2.094081 1.674298 19 1 0 -2.533291 2.081293 0.563542 20 1 0 -3.418092 -0.005213 -0.450546 21 1 0 -2.072855 -2.087858 -0.310051 22 1 0 0.101638 -2.086743 0.817447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397951 0.000000 3 N 2.456555 1.438861 0.000000 4 C 3.758082 2.521923 1.412274 0.000000 5 O 4.285244 2.940342 2.332090 1.205095 0.000000 6 C 4.820049 3.774289 2.385123 1.517062 2.421135 7 C 4.445889 3.773562 2.384898 2.418856 3.586705 8 C 2.980774 2.518788 1.414548 2.331395 3.489491 9 O 2.841070 2.933200 2.334563 3.487793 4.598110 10 H 4.891748 4.408228 3.075523 3.150923 4.266762 11 H 5.067974 4.448927 3.150873 3.212637 4.340180 12 H 5.478096 4.463908 3.125691 2.129533 2.723655 13 H 5.532480 4.394694 3.103259 2.126264 2.745879 14 C 1.389456 2.413028 3.728245 4.922528 5.233429 15 C 2.415728 2.797711 4.235997 5.176780 5.191831 16 C 2.777171 2.412403 3.732103 4.360892 4.153343 17 C 2.414798 1.398271 2.463292 2.978498 2.854257 18 H 3.394741 2.153354 2.691167 2.669553 2.206899 19 H 3.860507 3.388259 4.596739 5.002115 4.572787 20 H 3.397624 3.880997 5.319256 6.238131 6.183968 21 H 2.136197 3.388799 4.590771 5.860075 6.247924 22 H 1.077175 2.152742 2.679418 4.058117 4.801508 6 7 8 9 10 6 C 0.000000 7 C 1.523388 0.000000 8 C 2.418587 1.517032 0.000000 9 O 3.584551 2.421060 1.204443 0.000000 10 H 2.198568 1.091558 2.127311 2.766489 0.000000 11 H 2.207007 1.090223 2.128383 2.704912 1.754959 12 H 1.090473 2.207090 3.213149 4.350025 2.405174 13 H 1.091336 2.198523 3.150079 4.251698 2.990367 14 C 6.112712 5.818353 4.347646 4.111414 6.280515 15 C 6.539627 6.527192 5.147565 5.130420 7.117854 16 C 5.809438 6.083347 4.885998 5.170738 6.789826 17 C 4.426396 4.790660 3.728401 4.241356 5.535522 18 H 4.117063 4.795238 4.025982 4.760860 5.613359 19 H 6.474373 6.914564 5.816627 6.176448 7.670254 20 H 7.616697 7.602362 6.205675 6.115171 8.183009 21 H 6.955363 6.493480 4.993953 4.534450 6.850042 22 H 4.838829 4.160424 2.695812 2.235271 4.424588 11 12 13 14 15 11 H 0.000000 12 H 2.961600 0.000000 13 H 2.405313 1.754769 0.000000 14 C 6.399860 6.764802 6.765209 0.000000 15 C 7.107483 7.193032 7.064777 1.389185 0.000000 16 C 6.672762 6.454138 6.211401 2.396062 1.389405 17 C 5.411942 5.086433 4.834460 2.778575 2.416652 18 H 5.390687 4.733453 4.352656 3.855668 3.388358 19 H 7.479164 7.089318 6.762728 3.382164 2.149146 20 H 8.162635 8.261660 8.122001 2.151194 1.083290 21 H 7.039233 7.589216 7.653639 1.083357 2.149206 22 H 4.752889 5.457807 5.636905 2.139448 3.387408 16 17 18 19 20 16 C 0.000000 17 C 1.389446 0.000000 18 H 2.139784 1.077155 0.000000 19 H 1.083391 2.135844 2.449418 0.000000 20 H 2.151256 3.398225 4.281787 2.482892 0.000000 21 H 3.382344 3.861875 4.938993 4.284506 2.483307 22 H 3.854254 3.394513 4.291582 4.937595 4.281247 21 22 21 H 0.000000 22 H 2.449423 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6154468 0.6203228 0.4602829 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5937939838 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.71D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.001104 0.006100 0.009778 Rot= 0.999998 -0.001502 0.000240 -0.001001 Ang= -0.21 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890933417 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001936655 0.000830295 -0.003486368 2 6 -0.001808787 -0.001538449 0.003179582 3 7 -0.002101293 0.001061714 0.004165430 4 6 0.001967459 -0.000428142 -0.003837229 5 8 -0.000031237 0.000021153 0.000037313 6 6 0.000005162 -0.000070232 -0.000000351 7 6 0.000024216 0.000078486 0.000024530 8 6 -0.000116713 0.000007071 -0.000079034 9 8 -0.000037368 -0.000003957 -0.000064010 10 1 -0.000008881 -0.000011871 -0.000002304 11 1 0.000014790 -0.000003921 0.000000781 12 1 0.000006259 0.000014871 0.000017257 13 1 0.000002654 -0.000001641 0.000006235 14 6 0.000064589 -0.000030920 0.000017590 15 6 -0.000012381 0.000016161 -0.000019242 16 6 0.000043944 0.000035919 0.000052625 17 6 -0.000033744 0.000051363 -0.000104982 18 1 0.000029130 0.000009445 0.000043369 19 1 -0.000000354 0.000007721 -0.000004138 20 1 0.000008186 -0.000009251 0.000008455 21 1 -0.000007234 -0.000004428 0.000008300 22 1 0.000054949 -0.000031387 0.000036189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165430 RMS 0.001059533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003828610 RMS 0.000546999 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 28 out of 61 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= -9.28D-05 DEPred=-9.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.1548D+00 3.6827D-01 Trust test= 1.00D+00 RLast= 1.23D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00588 0.00892 0.01822 0.01944 Eigenvalues --- 0.02039 0.02216 0.02234 0.02276 0.02330 Eigenvalues --- 0.02585 0.02758 0.02768 0.03555 0.03722 Eigenvalues --- 0.04797 0.05089 0.05561 0.08398 0.08632 Eigenvalues --- 0.08968 0.10426 0.14903 0.15051 0.15564 Eigenvalues --- 0.15883 0.15980 0.19163 0.19815 0.20885 Eigenvalues --- 0.21675 0.22010 0.23784 0.25793 0.26306 Eigenvalues --- 0.28315 0.28980 0.29427 0.31267 0.34617 Eigenvalues --- 0.34674 0.34700 0.34737 0.35576 0.35588 Eigenvalues --- 0.35613 0.35775 0.36021 0.36965 0.38195 Eigenvalues --- 0.40106 0.42924 0.46033 0.46997 0.47154 Eigenvalues --- 0.48528 0.52125 0.95562 1.006541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28652497D-06 EMin= 5.54827821D-04 Quartic linear search produced a step of 0.01766. Iteration 1 RMS(Cart)= 0.00268996 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64174 -0.00009 0.00004 -0.00008 -0.00004 2.64170 R2 2.62569 -0.00005 0.00000 -0.00011 -0.00010 2.62559 R3 2.03557 0.00006 -0.00003 0.00010 0.00007 2.03563 R4 2.71905 -0.00012 0.00008 -0.00009 -0.00001 2.71904 R5 2.64235 -0.00000 0.00004 0.00005 0.00009 2.64243 R6 2.66881 -0.00009 0.00004 -0.00014 -0.00009 2.66872 R7 2.67311 -0.00020 0.00005 -0.00043 -0.00038 2.67273 R8 2.27730 0.00001 0.00000 0.00001 0.00001 2.27731 R9 2.86683 0.00007 -0.00002 0.00021 0.00019 2.86702 R10 2.87879 0.00004 -0.00003 -0.00010 -0.00013 2.87865 R11 2.06069 0.00000 -0.00001 -0.00004 -0.00004 2.06065 R12 2.06233 0.00000 0.00000 0.00006 0.00006 2.06238 R13 2.86677 0.00005 -0.00002 0.00019 0.00017 2.86694 R14 2.06274 0.00000 0.00000 0.00005 0.00005 2.06280 R15 2.06022 0.00000 -0.00001 -0.00002 -0.00003 2.06019 R16 2.27607 0.00002 0.00000 0.00005 0.00005 2.27612 R17 2.62518 0.00008 -0.00001 0.00012 0.00011 2.62529 R18 2.04725 0.00000 -0.00000 0.00001 0.00001 2.04726 R19 2.62559 0.00007 -0.00001 0.00011 0.00010 2.62569 R20 2.04712 -0.00001 -0.00000 -0.00003 -0.00003 2.04709 R21 2.62567 -0.00006 0.00000 -0.00012 -0.00012 2.62555 R22 2.04731 0.00001 0.00000 0.00002 0.00002 2.04733 R23 2.03553 0.00004 -0.00003 0.00006 0.00003 2.03556 A1 2.09305 -0.00008 0.00001 -0.00020 -0.00019 2.09286 A2 2.09973 -0.00000 0.00003 -0.00018 -0.00015 2.09958 A3 2.09041 0.00008 -0.00004 0.00038 0.00034 2.09075 A4 2.09400 -0.00014 0.00005 -0.00037 -0.00033 2.09367 A5 2.08471 0.00018 -0.00005 0.00035 0.00030 2.08501 A6 2.10314 0.00003 0.00003 0.00008 0.00011 2.10325 A7 2.17094 0.00003 0.00005 0.00013 0.00018 2.17111 A8 2.16324 -0.00012 0.00006 -0.00020 -0.00014 2.16310 A9 1.93949 0.00028 -0.00005 0.00042 0.00037 1.93986 A10 2.19590 0.00008 0.00007 0.00021 0.00028 2.19618 A11 1.90185 -0.00016 0.00002 -0.00030 -0.00028 1.90158 A12 2.18532 0.00008 -0.00010 0.00011 0.00001 2.18533 A13 1.83985 0.00001 -0.00000 0.00003 0.00003 1.83988 A14 1.89192 0.00000 0.00000 0.00043 0.00043 1.89234 A15 1.88663 -0.00000 -0.00003 -0.00032 -0.00035 1.88628 A16 1.99299 -0.00017 -0.00006 0.00044 0.00038 1.99337 A17 1.97961 0.00017 0.00008 -0.00048 -0.00040 1.97921 A18 1.86890 -0.00001 0.00001 -0.00009 -0.00009 1.86881 A19 1.83959 0.00003 0.00001 -0.00007 -0.00006 1.83953 A20 1.97943 -0.00019 -0.00010 -0.00015 -0.00026 1.97917 A21 1.99315 0.00018 0.00012 0.00023 0.00035 1.99350 A22 1.88786 -0.00001 -0.00002 -0.00039 -0.00040 1.88746 A23 1.89064 -0.00002 -0.00001 0.00045 0.00044 1.89108 A24 1.86923 -0.00000 0.00001 -0.00008 -0.00008 1.86915 A25 1.89948 -0.00012 0.00002 -0.00018 -0.00016 1.89932 A26 2.19755 -0.00001 0.00008 -0.00007 0.00001 2.19756 A27 2.18615 0.00013 -0.00010 0.00025 0.00015 2.18630 A28 2.10794 -0.00002 0.00003 -0.00004 -0.00000 2.10794 A29 2.07677 0.00001 -0.00004 0.00008 0.00004 2.07681 A30 2.09847 0.00001 0.00000 -0.00004 -0.00004 2.09843 A31 2.07971 0.00004 -0.00004 0.00015 0.00011 2.07982 A32 2.10185 -0.00003 0.00002 -0.00014 -0.00012 2.10173 A33 2.10163 -0.00001 0.00002 -0.00001 0.00001 2.10163 A34 2.10902 -0.00004 0.00003 -0.00010 -0.00007 2.10896 A35 2.09800 0.00002 0.00000 0.00002 0.00003 2.09802 A36 2.07616 0.00002 -0.00004 0.00008 0.00004 2.07620 A37 2.09177 -0.00007 0.00001 -0.00016 -0.00014 2.09162 A38 2.10029 0.00001 0.00003 -0.00014 -0.00012 2.10017 A39 2.09101 0.00007 -0.00004 0.00031 0.00027 2.09128 D1 3.10742 0.00076 0.00031 0.00061 0.00093 3.10835 D2 0.02109 -0.00068 -0.00028 -0.00045 -0.00073 0.02036 D3 -0.03246 0.00087 0.00031 0.00117 0.00148 -0.03098 D4 -3.11879 -0.00058 -0.00028 0.00010 -0.00018 -3.11897 D5 -0.01120 0.00027 0.00009 0.00031 0.00040 -0.01080 D6 3.13512 0.00019 0.00005 0.00048 0.00053 3.13566 D7 3.12868 0.00017 0.00009 -0.00024 -0.00015 3.12854 D8 -0.00817 0.00009 0.00006 -0.00007 -0.00002 -0.00819 D9 2.82743 -0.00383 -0.00000 0.00000 0.00000 2.82743 D10 -0.47525 -0.00220 0.00048 0.00302 0.00350 -0.47175 D11 -0.37002 -0.00237 0.00060 0.00108 0.00168 -0.36834 D12 2.61049 -0.00074 0.00108 0.00410 0.00518 2.61567 D13 -0.01970 0.00068 0.00030 0.00045 0.00075 -0.01895 D14 3.13871 0.00058 0.00026 -0.00025 0.00001 3.13872 D15 -3.10573 -0.00077 -0.00030 -0.00061 -0.00091 -3.10664 D16 0.05268 -0.00087 -0.00034 -0.00131 -0.00164 0.05103 D17 -0.11760 0.00092 0.00012 0.00171 0.00183 -0.11577 D18 3.03959 0.00081 0.00014 0.00057 0.00071 3.04031 D19 -3.11607 -0.00049 -0.00031 -0.00093 -0.00124 -3.11730 D20 0.04113 -0.00060 -0.00029 -0.00206 -0.00235 0.03877 D21 -3.08273 -0.00082 -0.00031 -0.00222 -0.00253 -3.08526 D22 0.05732 -0.00089 -0.00035 -0.00170 -0.00205 0.05528 D23 -0.08351 0.00061 0.00012 0.00043 0.00055 -0.08296 D24 3.05654 0.00053 0.00008 0.00095 0.00103 3.05757 D25 0.01732 0.00036 0.00034 0.00282 0.00316 0.02047 D26 2.15816 0.00016 0.00027 0.00359 0.00385 2.16202 D27 -2.10493 0.00015 0.00026 0.00353 0.00379 -2.10114 D28 -3.10879 0.00025 0.00035 0.00169 0.00204 -3.10675 D29 -0.96794 0.00005 0.00028 0.00246 0.00274 -0.96520 D30 1.05215 0.00004 0.00028 0.00240 0.00268 1.05483 D31 -0.06373 -0.00000 -0.00026 -0.00246 -0.00271 -0.06644 D32 1.99827 -0.00010 -0.00033 -0.00305 -0.00339 1.99488 D33 -2.13671 -0.00010 -0.00031 -0.00310 -0.00341 -2.14012 D34 -2.13836 0.00009 -0.00023 -0.00325 -0.00347 -2.14184 D35 -0.07637 -0.00001 -0.00030 -0.00384 -0.00414 -0.08052 D36 2.07184 -0.00002 -0.00028 -0.00389 -0.00417 2.06767 D37 1.99704 0.00010 -0.00025 -0.00308 -0.00333 1.99370 D38 -2.22416 0.00000 -0.00033 -0.00368 -0.00401 -2.22816 D39 -0.07594 -0.00001 -0.00030 -0.00373 -0.00403 -0.07998 D40 0.09038 -0.00036 0.00010 0.00133 0.00143 0.09182 D41 -3.04968 -0.00029 0.00014 0.00081 0.00095 -3.04872 D42 -2.03214 -0.00015 0.00023 0.00175 0.00198 -2.03016 D43 1.11098 -0.00008 0.00027 0.00123 0.00150 1.11248 D44 2.23058 -0.00014 0.00024 0.00182 0.00205 2.23264 D45 -0.90948 -0.00006 0.00028 0.00130 0.00157 -0.90791 D46 -0.00024 0.00014 0.00008 -0.00016 -0.00008 -0.00032 D47 -3.13981 -0.00004 -0.00001 0.00018 0.00017 -3.13963 D48 3.13656 0.00022 0.00012 -0.00033 -0.00021 3.13635 D49 -0.00301 0.00004 0.00003 0.00002 0.00004 -0.00297 D50 0.00164 -0.00014 -0.00006 0.00016 0.00010 0.00174 D51 -3.13709 -0.00023 -0.00010 -0.00000 -0.00011 -3.13719 D52 3.14120 0.00004 0.00003 -0.00019 -0.00015 3.14105 D53 0.00248 -0.00005 -0.00001 -0.00035 -0.00036 0.00212 D54 0.00841 -0.00027 -0.00013 -0.00031 -0.00044 0.00797 D55 3.13328 -0.00017 -0.00009 0.00038 0.00029 3.13357 D56 -3.13601 -0.00018 -0.00009 -0.00015 -0.00024 -3.13625 D57 -0.01115 -0.00008 -0.00005 0.00054 0.00049 -0.01065 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011556 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-6.077014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465046 -1.172446 0.759025 2 6 0 0.037852 0.007444 1.315042 3 7 0 1.298104 -0.005532 2.009228 4 6 0 2.068272 1.145363 2.286105 5 8 0 1.839236 2.259849 1.888952 6 6 0 3.249867 0.750931 3.152152 7 6 0 3.127749 -0.755558 3.342093 8 6 0 1.830519 -1.143960 2.657991 9 8 0 1.339841 -2.243877 2.670693 10 1 0 3.939146 -1.318325 2.876814 11 1 0 3.074509 -1.072112 4.383972 12 1 0 4.165328 1.065633 2.650181 13 1 0 3.187406 1.312038 4.086143 14 6 0 -1.700532 -1.167218 0.123429 15 6 0 -2.453629 -0.002584 0.042989 16 6 0 -1.956829 1.165411 0.608291 17 6 0 -0.722626 1.178865 1.246215 18 1 0 -0.349839 2.095241 1.672341 19 1 0 -2.531822 2.082313 0.558962 20 1 0 -3.417015 -0.005469 -0.452351 21 1 0 -2.073463 -2.088764 -0.307095 22 1 0 0.100176 -2.087240 0.822745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397928 0.000000 3 N 2.456297 1.438853 0.000000 4 C 3.757914 2.521989 1.412225 0.000000 5 O 4.285686 2.940694 2.332218 1.205100 0.000000 6 C 4.819441 3.774227 2.384930 1.517162 2.421237 7 C 4.444571 3.773403 2.384674 2.418905 3.586720 8 C 2.979346 2.518512 1.414348 2.331486 3.489615 9 O 2.839024 2.932817 2.334410 3.487904 4.598268 10 H 4.889092 4.406460 3.074286 3.149423 4.264836 11 H 5.067421 4.450288 3.151606 3.214149 4.342003 12 H 5.479583 4.465246 3.127169 2.129918 2.723293 13 H 5.530170 4.393251 3.101456 2.126118 2.746553 14 C 1.389401 2.412831 3.727945 4.922305 5.233719 15 C 2.415729 2.797444 4.235753 5.176576 5.191808 16 C 2.777358 2.412288 3.732067 4.360837 4.153071 17 C 2.415029 1.398316 2.463399 2.978524 2.853905 18 H 3.394878 2.153337 2.691181 2.669501 2.205916 19 H 3.860705 3.388208 4.596814 5.002175 4.572367 20 H 3.397556 3.880715 5.318996 6.237943 6.183975 21 H 2.136177 3.388667 4.590497 5.859883 6.248381 22 H 1.077211 2.152660 2.678858 4.057653 4.801907 6 7 8 9 10 6 C 0.000000 7 C 1.523318 0.000000 8 C 2.418544 1.517121 0.000000 9 O 3.584533 2.421258 1.204468 0.000000 10 H 2.198348 1.091585 2.127109 2.766861 0.000000 11 H 2.207174 1.090207 2.128775 2.705075 1.754919 12 H 1.090450 2.207272 3.214607 4.351627 2.405365 13 H 1.091367 2.198208 3.148442 4.249886 2.991053 14 C 6.112193 5.817350 4.346593 4.109941 6.277733 15 C 6.539460 6.527085 5.147320 5.130169 7.115427 16 C 5.809708 6.084137 4.886560 5.171536 6.788053 17 C 4.426785 4.791668 3.729233 4.242413 5.534160 18 H 4.117632 4.796743 4.027144 4.762318 5.612360 19 H 6.474962 6.915928 5.817626 6.177790 7.668780 20 H 7.616554 7.602261 6.205401 6.114863 8.180467 21 H 6.954717 6.492042 4.992540 4.532319 6.847066 22 H 4.837551 4.157727 2.692952 2.230743 4.421325 11 12 13 14 15 11 H 0.000000 12 H 2.960722 0.000000 13 H 2.405332 1.754718 0.000000 14 C 6.400179 6.765975 6.763264 0.000000 15 C 7.109735 7.193687 7.063752 1.389243 0.000000 16 C 6.676574 6.454462 6.211288 2.396234 1.389457 17 C 5.415778 5.086849 4.834384 2.778678 2.416598 18 H 5.395482 4.733181 4.353383 3.855793 3.388449 19 H 7.484119 7.089333 6.763423 3.382333 2.149218 20 H 8.165025 8.262257 8.121091 2.151161 1.083274 21 H 7.038558 7.590666 7.651322 1.083363 2.149240 22 H 4.749682 5.459450 5.633458 2.139635 3.387585 16 17 18 19 20 16 C 0.000000 17 C 1.389383 0.000000 18 H 2.139907 1.077172 0.000000 19 H 1.083401 2.135819 2.449658 0.000000 20 H 2.151294 3.398162 4.281923 2.482973 0.000000 21 H 3.382483 3.861985 4.939123 4.284627 2.483213 22 H 3.854478 3.394668 4.291559 4.937830 4.281387 21 22 21 H 0.000000 22 H 2.449744 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6154015 0.6204749 0.4602369 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.6145231342 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.70D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000201 0.000652 0.000425 Rot= 1.000000 -0.000090 0.000020 -0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890933960 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001883800 0.000806158 -0.003457171 2 6 -0.001697466 -0.001468802 0.003075367 3 7 -0.002184974 0.001090948 0.004004435 4 6 0.001993818 -0.000441793 -0.003651098 5 8 -0.000017731 -0.000016193 0.000008724 6 6 -0.000001820 -0.000015782 -0.000005719 7 6 0.000008496 0.000009187 0.000002265 8 6 -0.000008625 0.000027814 -0.000005896 9 8 0.000019326 -0.000014123 0.000016893 10 1 -0.000002333 -0.000006807 0.000000554 11 1 -0.000000646 0.000003922 0.000000262 12 1 0.000000196 0.000005369 0.000002500 13 1 0.000002343 0.000003003 0.000004407 14 6 0.000002804 0.000006981 0.000002053 15 6 -0.000000951 0.000001417 0.000005142 16 6 0.000003582 0.000002379 0.000001171 17 6 -0.000004714 -0.000008085 -0.000002292 18 1 0.000014882 0.000003261 0.000010182 19 1 -0.000001315 -0.000001824 -0.000002523 20 1 0.000000275 -0.000000011 -0.000002476 21 1 -0.000003325 0.000001931 -0.000001606 22 1 -0.000005622 0.000011049 -0.000005176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004004435 RMS 0.001030973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003805538 RMS 0.000542616 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 28 out of 61 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= -5.43D-07 DEPred=-6.08D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 1.65D-02 DXMaxT set to 6.87D-01 ITU= 0 1 0 Eigenvalues --- 0.00056 0.00568 0.00846 0.01810 0.01943 Eigenvalues --- 0.02053 0.02208 0.02234 0.02276 0.02302 Eigenvalues --- 0.02584 0.02757 0.02768 0.03553 0.03724 Eigenvalues --- 0.04796 0.05088 0.05558 0.08395 0.08632 Eigenvalues --- 0.08967 0.10413 0.14767 0.15051 0.15429 Eigenvalues --- 0.15883 0.15978 0.19241 0.19688 0.20925 Eigenvalues --- 0.21680 0.22041 0.23786 0.25696 0.26411 Eigenvalues --- 0.28856 0.29144 0.29943 0.31430 0.34608 Eigenvalues --- 0.34677 0.34714 0.34738 0.35578 0.35609 Eigenvalues --- 0.35621 0.35818 0.36017 0.36993 0.39887 Eigenvalues --- 0.42388 0.43556 0.46494 0.47047 0.48148 Eigenvalues --- 0.48440 0.52521 0.95596 1.006871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.80469351D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74559 0.25441 Iteration 1 RMS(Cart)= 0.00062389 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64170 -0.00000 0.00001 -0.00001 0.00000 2.64170 R2 2.62559 0.00000 0.00003 -0.00002 0.00001 2.62560 R3 2.03563 -0.00001 -0.00002 0.00000 -0.00001 2.03562 R4 2.71904 0.00001 0.00000 0.00001 0.00002 2.71906 R5 2.64243 -0.00002 -0.00002 0.00003 0.00001 2.64244 R6 2.66872 -0.00004 0.00002 0.00002 0.00004 2.66876 R7 2.67273 -0.00003 0.00010 -0.00018 -0.00008 2.67265 R8 2.27731 -0.00001 -0.00000 -0.00002 -0.00002 2.27729 R9 2.86702 0.00002 -0.00005 0.00004 -0.00001 2.86701 R10 2.87865 0.00004 0.00003 -0.00005 -0.00002 2.87864 R11 2.06065 0.00000 0.00001 0.00001 0.00002 2.06067 R12 2.06238 0.00000 -0.00002 0.00001 -0.00000 2.06238 R13 2.86694 0.00001 -0.00004 0.00007 0.00003 2.86697 R14 2.06280 0.00000 -0.00001 -0.00000 -0.00001 2.06278 R15 2.06019 -0.00000 0.00001 0.00001 0.00001 2.06021 R16 2.27612 0.00001 -0.00001 0.00004 0.00002 2.27614 R17 2.62529 0.00001 -0.00003 0.00003 0.00000 2.62529 R18 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 R19 2.62569 0.00001 -0.00002 0.00002 -0.00001 2.62568 R20 2.04709 0.00000 0.00001 -0.00001 0.00000 2.04709 R21 2.62555 -0.00001 0.00003 -0.00005 -0.00002 2.62553 R22 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 R23 2.03556 0.00001 -0.00001 0.00002 0.00002 2.03558 A1 2.09286 -0.00004 0.00005 -0.00009 -0.00005 2.09281 A2 2.09958 0.00002 0.00004 -0.00004 -0.00000 2.09957 A3 2.09075 0.00002 -0.00009 0.00013 0.00005 2.09080 A4 2.09367 0.00010 0.00008 0.00017 0.00025 2.09392 A5 2.08501 0.00006 -0.00008 0.00008 0.00000 2.08501 A6 2.10325 -0.00009 -0.00003 -0.00023 -0.00025 2.10300 A7 2.17111 -0.00008 -0.00004 -0.00024 -0.00028 2.17083 A8 2.16310 0.00012 0.00004 0.00026 0.00030 2.16340 A9 1.93986 0.00014 -0.00009 0.00011 0.00001 1.93987 A10 2.19618 0.00002 -0.00007 0.00005 -0.00003 2.19616 A11 1.90158 -0.00006 0.00007 -0.00007 0.00000 1.90158 A12 2.18533 0.00004 -0.00000 0.00002 0.00002 2.18535 A13 1.83988 -0.00000 -0.00001 0.00001 0.00000 1.83989 A14 1.89234 0.00001 -0.00011 0.00004 -0.00007 1.89227 A15 1.88628 -0.00000 0.00009 -0.00000 0.00009 1.88637 A16 1.99337 -0.00018 -0.00010 0.00004 -0.00006 1.99331 A17 1.97921 0.00018 0.00010 -0.00002 0.00008 1.97929 A18 1.86881 -0.00000 0.00002 -0.00006 -0.00004 1.86877 A19 1.83953 0.00004 0.00002 0.00003 0.00004 1.83957 A20 1.97917 -0.00018 0.00007 0.00011 0.00017 1.97935 A21 1.99350 0.00017 -0.00009 -0.00006 -0.00015 1.99335 A22 1.88746 -0.00001 0.00010 -0.00007 0.00003 1.88749 A23 1.89108 -0.00002 -0.00011 0.00003 -0.00008 1.89100 A24 1.86915 0.00001 0.00002 -0.00003 -0.00002 1.86914 A25 1.89932 -0.00007 0.00004 -0.00002 0.00002 1.89934 A26 2.19756 0.00007 -0.00000 0.00008 0.00008 2.19764 A27 2.18630 0.00000 -0.00004 -0.00006 -0.00010 2.18620 A28 2.10794 0.00000 0.00000 0.00003 0.00003 2.10797 A29 2.07681 0.00000 -0.00001 0.00002 0.00001 2.07681 A30 2.09843 -0.00001 0.00001 -0.00005 -0.00004 2.09839 A31 2.07982 0.00001 -0.00003 0.00003 0.00001 2.07982 A32 2.10173 -0.00001 0.00003 -0.00004 -0.00001 2.10172 A33 2.10163 -0.00001 -0.00000 0.00001 0.00001 2.10164 A34 2.10896 -0.00001 0.00002 -0.00006 -0.00004 2.10892 A35 2.09802 0.00000 -0.00001 0.00001 0.00000 2.09803 A36 2.07620 0.00001 -0.00001 0.00005 0.00004 2.07624 A37 2.09162 -0.00002 0.00004 0.00000 0.00004 2.09166 A38 2.10017 -0.00000 0.00003 -0.00014 -0.00011 2.10006 A39 2.09128 0.00002 -0.00007 0.00014 0.00007 2.09135 D1 3.10835 0.00075 -0.00024 0.00023 -0.00001 3.10833 D2 0.02036 -0.00066 0.00019 -0.00013 0.00006 0.02042 D3 -0.03098 0.00084 -0.00038 0.00036 -0.00002 -0.03100 D4 -3.11897 -0.00057 0.00005 0.00000 0.00005 -3.11892 D5 -0.01080 0.00026 -0.00010 0.00012 0.00002 -0.01079 D6 3.13566 0.00018 -0.00014 0.00013 -0.00001 3.13565 D7 3.12854 0.00018 0.00004 -0.00002 0.00002 3.12856 D8 -0.00819 0.00009 0.00000 -0.00000 -0.00000 -0.00819 D9 2.82743 -0.00381 -0.00000 0.00000 -0.00000 2.82743 D10 -0.47175 -0.00223 -0.00089 0.00113 0.00024 -0.47151 D11 -0.36834 -0.00238 -0.00043 0.00037 -0.00006 -0.36840 D12 2.61567 -0.00080 -0.00132 0.00150 0.00018 2.61584 D13 -0.01895 0.00066 -0.00019 0.00009 -0.00010 -0.01905 D14 3.13872 0.00058 -0.00000 -0.00013 -0.00013 3.13859 D15 -3.10664 -0.00076 0.00023 -0.00028 -0.00005 -3.10669 D16 0.05103 -0.00085 0.00042 -0.00050 -0.00008 0.05096 D17 -0.11577 0.00090 -0.00047 0.00110 0.00064 -0.11514 D18 3.04031 0.00082 -0.00018 0.00079 0.00061 3.04091 D19 -3.11730 -0.00050 0.00031 0.00008 0.00040 -3.11691 D20 0.03877 -0.00059 0.00060 -0.00023 0.00037 0.03914 D21 -3.08526 -0.00079 0.00064 -0.00048 0.00016 -3.08509 D22 0.05528 -0.00088 0.00052 -0.00042 0.00010 0.05538 D23 -0.08296 0.00059 -0.00014 0.00048 0.00034 -0.08262 D24 3.05757 0.00050 -0.00026 0.00055 0.00029 3.05786 D25 0.02047 0.00035 -0.00080 -0.00011 -0.00091 0.01956 D26 2.16202 0.00014 -0.00098 -0.00004 -0.00102 2.16100 D27 -2.10114 0.00014 -0.00096 -0.00009 -0.00106 -2.10219 D28 -3.10675 0.00026 -0.00052 -0.00042 -0.00094 -3.10769 D29 -0.96520 0.00006 -0.00070 -0.00035 -0.00105 -0.96625 D30 1.05483 0.00006 -0.00068 -0.00040 -0.00108 1.05375 D31 -0.06644 -0.00000 0.00069 0.00038 0.00107 -0.06537 D32 1.99488 -0.00009 0.00086 0.00037 0.00123 1.99611 D33 -2.14012 -0.00010 0.00087 0.00036 0.00123 -2.13889 D34 -2.14184 0.00009 0.00088 0.00031 0.00119 -2.14065 D35 -0.08052 0.00000 0.00105 0.00030 0.00135 -0.07916 D36 2.06767 -0.00000 0.00106 0.00029 0.00135 2.06902 D37 1.99370 0.00009 0.00085 0.00038 0.00122 1.99493 D38 -2.22816 0.00000 0.00102 0.00037 0.00139 -2.22678 D39 -0.07998 -0.00000 0.00103 0.00036 0.00138 -0.07859 D40 0.09182 -0.00035 -0.00036 -0.00053 -0.00090 0.09092 D41 -3.04872 -0.00026 -0.00024 -0.00060 -0.00084 -3.04956 D42 -2.03016 -0.00015 -0.00050 -0.00064 -0.00114 -2.03130 D43 1.11248 -0.00006 -0.00038 -0.00070 -0.00109 1.11140 D44 2.23264 -0.00014 -0.00052 -0.00058 -0.00110 2.23154 D45 -0.90791 -0.00005 -0.00040 -0.00064 -0.00104 -0.90895 D46 -0.00032 0.00014 0.00002 -0.00006 -0.00004 -0.00036 D47 -3.13963 -0.00004 -0.00004 -0.00002 -0.00006 -3.13969 D48 3.13635 0.00022 0.00005 -0.00008 -0.00002 3.13633 D49 -0.00297 0.00004 -0.00001 -0.00003 -0.00004 -0.00300 D50 0.00174 -0.00014 -0.00002 0.00003 0.00000 0.00174 D51 -3.13719 -0.00023 0.00003 -0.00001 0.00002 -3.13718 D52 3.14105 0.00004 0.00004 -0.00002 0.00002 3.14107 D53 0.00212 -0.00004 0.00009 -0.00006 0.00003 0.00215 D54 0.00797 -0.00027 0.00011 -0.00004 0.00007 0.00804 D55 3.13357 -0.00018 -0.00007 0.00017 0.00010 3.13367 D56 -3.13625 -0.00018 0.00006 -0.00001 0.00005 -3.13619 D57 -0.01065 -0.00009 -0.00013 0.00021 0.00008 -0.01057 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002378 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-7.862672D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465229 -1.172684 0.758793 2 6 0 0.037820 0.007024 1.315060 3 7 0 1.297996 -0.005932 2.009405 4 6 0 2.067810 1.145231 2.286273 5 8 0 1.838111 2.259710 1.889512 6 6 0 3.249916 0.751075 3.151739 7 6 0 3.127773 -0.755305 3.342445 8 6 0 1.830839 -1.144190 2.658023 9 8 0 1.340738 -2.244380 2.670524 10 1 0 3.939387 -1.318444 2.878012 11 1 0 3.073963 -1.071125 4.384525 12 1 0 4.165058 1.065389 2.648922 13 1 0 3.188271 1.312680 4.085482 14 6 0 -1.700684 -1.167081 0.123131 15 6 0 -2.453573 -0.002300 0.042850 16 6 0 -1.956638 1.165497 0.608430 17 6 0 -0.722498 1.178567 1.246461 18 1 0 -0.349543 2.094729 1.672924 19 1 0 -2.531479 2.082500 0.559240 20 1 0 -3.416905 -0.004931 -0.452600 21 1 0 -2.073776 -2.088461 -0.307609 22 1 0 0.099844 -2.087571 0.822375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397928 0.000000 3 N 2.456482 1.438863 0.000000 4 C 3.757954 2.521830 1.412248 0.000000 5 O 4.285467 2.940346 2.332216 1.205091 0.000000 6 C 4.819682 3.774196 2.384948 1.517157 2.421237 7 C 4.445124 3.773492 2.384667 2.418896 3.586720 8 C 2.979902 2.518682 1.414305 2.331481 3.489584 9 O 2.839853 2.933206 2.334429 3.487943 4.598281 10 H 4.890090 4.407029 3.074754 3.150024 4.265639 11 H 5.067753 4.449964 3.151173 3.213602 4.341300 12 H 5.479153 4.464685 3.126780 2.129868 2.723562 13 H 5.530999 4.393781 3.101930 2.126175 2.746285 14 C 1.389406 2.412803 3.728053 4.922146 5.233170 15 C 2.415758 2.797436 4.235756 5.176165 5.190896 16 C 2.777409 2.412312 3.731972 4.360246 4.151938 17 C 2.415034 1.398321 2.463233 2.977942 2.852911 18 H 3.394850 2.153283 2.690795 2.668584 2.204531 19 H 3.860756 3.388239 4.596673 5.001457 4.571033 20 H 3.397574 3.880708 5.319000 6.237499 6.182983 21 H 2.136184 3.388651 4.590679 5.859840 6.247943 22 H 1.077204 2.152653 2.679148 4.057943 4.802000 6 7 8 9 10 6 C 0.000000 7 C 1.523308 0.000000 8 C 2.418587 1.517136 0.000000 9 O 3.584589 2.421222 1.204480 0.000000 10 H 2.198455 1.091577 2.127142 2.766475 0.000000 11 H 2.207065 1.090215 2.128733 2.705253 1.754909 12 H 1.090460 2.207230 3.214172 4.351071 2.405425 13 H 1.091364 2.198255 3.149043 4.250666 2.990814 14 C 6.112301 5.817864 4.347167 4.110966 6.278749 15 C 6.539308 6.527309 5.147740 5.131120 7.116201 16 C 5.809334 6.084040 4.886764 5.172251 6.788525 17 C 4.426387 4.791408 3.729240 4.242813 5.534455 18 H 4.116844 4.796011 4.026795 4.762365 5.612211 19 H 6.474432 6.915670 5.817752 6.178469 7.669109 20 H 7.616384 7.602515 6.205860 6.115898 8.181279 21 H 6.954980 6.492789 4.993259 4.533486 6.848302 22 H 4.838057 4.158610 2.693681 2.231606 4.422589 11 12 13 14 15 11 H 0.000000 12 H 2.960997 0.000000 13 H 2.405207 1.754699 0.000000 14 C 6.400464 6.765388 6.763972 0.000000 15 C 7.109584 7.192903 7.064167 1.389244 0.000000 16 C 6.675950 6.453587 6.211412 2.396236 1.389452 17 C 5.414949 5.086050 4.834473 2.778630 2.416558 18 H 5.394053 4.732202 4.352949 3.855755 3.388454 19 H 7.483257 7.088363 6.763323 3.382334 2.149214 20 H 8.164920 8.261428 8.121492 2.151155 1.083275 21 H 7.039198 7.590184 7.652198 1.083363 2.149217 22 H 4.750522 5.459249 5.634532 2.139660 3.387617 16 17 18 19 20 16 C 0.000000 17 C 1.389373 0.000000 18 H 2.139947 1.077181 0.000000 19 H 1.083401 2.135833 2.449752 0.000000 20 H 2.151294 3.398133 4.281954 2.482976 0.000000 21 H 3.382468 3.861938 4.939086 4.284605 2.483166 22 H 3.854522 3.394665 4.291505 4.937873 4.281410 21 22 21 H 0.000000 22 H 2.449793 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6153968 0.6204776 0.4602287 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.6142070767 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.70D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000032 0.000144 0.000057 Rot= 1.000000 -0.000070 0.000003 -0.000054 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890934010 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001900967 0.000816029 -0.003436921 2 6 -0.001712265 -0.001459480 0.003097666 3 7 -0.002180525 0.001118084 0.003975019 4 6 0.001997635 -0.000464025 -0.003632297 5 8 0.000018456 -0.000000019 0.000007232 6 6 0.000000853 -0.000009607 -0.000001461 7 6 0.000005652 0.000006222 0.000001970 8 6 -0.000005285 -0.000001755 0.000000226 9 8 -0.000002889 0.000005923 -0.000007941 10 1 -0.000001281 -0.000001704 -0.000000062 11 1 -0.000000912 -0.000000006 -0.000000607 12 1 0.000000032 0.000002949 0.000001362 13 1 0.000000081 0.000002529 0.000000434 14 6 0.000001142 0.000000011 -0.000002614 15 6 -0.000000649 -0.000002248 -0.000000053 16 6 0.000002460 -0.000003488 0.000000752 17 6 -0.000017391 0.000001601 0.000001144 18 1 -0.000008246 -0.000006928 -0.000003565 19 1 -0.000000665 -0.000001155 -0.000000218 20 1 0.000000245 -0.000001039 -0.000001446 21 1 -0.000001201 0.000000442 -0.000000280 22 1 0.000003784 -0.000002338 0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975019 RMS 0.001029532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003805487 RMS 0.000542373 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 28 out of 61 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= -4.95D-08 DEPred=-7.86D-08 R= 6.30D-01 Trust test= 6.30D-01 RLast= 5.38D-03 DXMaxT set to 6.87D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00053 0.00578 0.00853 0.01821 0.01938 Eigenvalues --- 0.02030 0.02188 0.02234 0.02277 0.02290 Eigenvalues --- 0.02584 0.02757 0.02768 0.03560 0.03705 Eigenvalues --- 0.04796 0.05082 0.05564 0.08367 0.08632 Eigenvalues --- 0.08969 0.10385 0.14748 0.15057 0.15460 Eigenvalues --- 0.15884 0.15979 0.19406 0.19916 0.20947 Eigenvalues --- 0.21842 0.22167 0.23794 0.25483 0.26649 Eigenvalues --- 0.28879 0.29260 0.30807 0.31646 0.34609 Eigenvalues --- 0.34677 0.34738 0.34741 0.35578 0.35605 Eigenvalues --- 0.35615 0.35799 0.36007 0.37055 0.40024 Eigenvalues --- 0.42809 0.46133 0.46840 0.47121 0.48384 Eigenvalues --- 0.52592 0.65333 0.95635 1.006431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.82744919D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18912 -0.24623 0.05712 Iteration 1 RMS(Cart)= 0.00026758 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64170 -0.00001 0.00000 -0.00000 0.00000 2.64170 R2 2.62560 -0.00000 0.00001 -0.00001 -0.00000 2.62559 R3 2.03562 0.00000 -0.00001 0.00001 0.00000 2.03562 R4 2.71906 0.00001 0.00000 0.00000 0.00001 2.71906 R5 2.64244 -0.00000 -0.00000 0.00001 0.00000 2.64245 R6 2.66876 -0.00002 0.00001 -0.00002 -0.00000 2.66876 R7 2.67265 -0.00005 0.00001 0.00001 0.00002 2.67266 R8 2.27729 -0.00001 -0.00000 0.00000 -0.00000 2.27729 R9 2.86701 0.00002 -0.00001 0.00002 0.00001 2.86702 R10 2.87864 0.00004 0.00000 -0.00002 -0.00001 2.87862 R11 2.06067 0.00000 0.00001 0.00000 0.00001 2.06068 R12 2.06238 0.00000 -0.00000 0.00000 -0.00000 2.06238 R13 2.86697 0.00000 -0.00000 0.00000 -0.00000 2.86697 R14 2.06278 -0.00000 -0.00001 -0.00000 -0.00001 2.06278 R15 2.06021 -0.00000 0.00000 0.00000 0.00000 2.06021 R16 2.27614 -0.00000 0.00000 -0.00001 -0.00001 2.27613 R17 2.62529 0.00001 -0.00001 -0.00000 -0.00001 2.62528 R18 2.04726 0.00000 -0.00000 0.00000 -0.00000 2.04726 R19 2.62568 0.00001 -0.00001 0.00001 -0.00000 2.62568 R20 2.04709 0.00000 0.00000 -0.00000 0.00000 2.04709 R21 2.62553 0.00000 0.00000 -0.00000 0.00000 2.62554 R22 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 R23 2.03558 -0.00001 0.00000 -0.00001 -0.00001 2.03557 A1 2.09281 -0.00002 0.00000 0.00003 0.00003 2.09284 A2 2.09957 0.00001 0.00001 -0.00002 -0.00001 2.09956 A3 2.09080 0.00001 -0.00001 -0.00001 -0.00002 2.09078 A4 2.09392 -0.00004 0.00007 -0.00012 -0.00006 2.09386 A5 2.08501 0.00005 -0.00002 -0.00001 -0.00003 2.08498 A6 2.10300 0.00005 -0.00005 0.00014 0.00008 2.10308 A7 2.17083 0.00009 -0.00006 0.00018 0.00011 2.17094 A8 2.16340 -0.00004 0.00006 -0.00017 -0.00011 2.16329 A9 1.93987 0.00013 -0.00002 -0.00000 -0.00002 1.93985 A10 2.19616 0.00006 -0.00002 0.00005 0.00003 2.19619 A11 1.90158 -0.00007 0.00002 -0.00001 0.00001 1.90159 A12 2.18535 0.00001 0.00000 -0.00004 -0.00003 2.18532 A13 1.83989 0.00001 -0.00000 0.00002 0.00002 1.83990 A14 1.89227 0.00001 -0.00004 -0.00000 -0.00004 1.89223 A15 1.88637 -0.00001 0.00004 -0.00002 0.00001 1.88639 A16 1.99331 -0.00018 -0.00003 0.00001 -0.00002 1.99329 A17 1.97929 0.00018 0.00004 0.00001 0.00005 1.97934 A18 1.86877 -0.00000 -0.00000 -0.00001 -0.00002 1.86876 A19 1.83957 0.00003 0.00001 -0.00001 -0.00000 1.83956 A20 1.97935 -0.00019 0.00005 0.00001 0.00006 1.97940 A21 1.99335 0.00018 -0.00005 0.00001 -0.00004 1.99331 A22 1.88749 -0.00000 0.00003 -0.00001 0.00002 1.88751 A23 1.89100 -0.00002 -0.00004 0.00000 -0.00004 1.89096 A24 1.86914 0.00000 0.00000 -0.00000 0.00000 1.86914 A25 1.89934 -0.00006 0.00001 0.00001 0.00002 1.89936 A26 2.19764 0.00002 0.00001 -0.00004 -0.00002 2.19762 A27 2.18620 0.00004 -0.00003 0.00003 0.00000 2.18620 A28 2.10797 -0.00000 0.00001 -0.00001 -0.00001 2.10797 A29 2.07681 0.00000 -0.00000 0.00001 0.00001 2.07682 A30 2.09839 0.00000 -0.00001 0.00000 -0.00000 2.09839 A31 2.07982 0.00001 -0.00000 -0.00001 -0.00001 2.07981 A32 2.10172 -0.00001 0.00000 -0.00000 0.00000 2.10172 A33 2.10164 -0.00000 0.00000 0.00001 0.00001 2.10165 A34 2.10892 0.00000 -0.00000 0.00002 0.00001 2.10893 A35 2.09803 -0.00000 -0.00000 -0.00001 -0.00001 2.09802 A36 2.07624 -0.00000 0.00000 -0.00001 -0.00000 2.07624 A37 2.09166 -0.00003 0.00002 -0.00001 0.00000 2.09167 A38 2.10006 0.00002 -0.00001 0.00003 0.00002 2.10008 A39 2.09135 0.00001 -0.00000 -0.00002 -0.00002 2.09133 D1 3.10833 0.00075 -0.00006 0.00000 -0.00005 3.10828 D2 0.02042 -0.00066 0.00005 0.00001 0.00006 0.02047 D3 -0.03100 0.00084 -0.00009 0.00001 -0.00008 -0.03108 D4 -3.11892 -0.00057 0.00002 0.00001 0.00003 -3.11889 D5 -0.01079 0.00026 -0.00002 -0.00001 -0.00003 -0.01081 D6 3.13565 0.00018 -0.00003 0.00002 -0.00001 3.13564 D7 3.12856 0.00018 0.00001 -0.00001 -0.00000 3.12856 D8 -0.00819 0.00009 0.00000 0.00002 0.00002 -0.00817 D9 2.82743 -0.00381 -0.00000 0.00000 -0.00000 2.82743 D10 -0.47151 -0.00222 -0.00015 0.00001 -0.00014 -0.47165 D11 -0.36840 -0.00238 -0.00011 -0.00001 -0.00012 -0.36851 D12 2.61584 -0.00080 -0.00026 0.00001 -0.00025 2.61559 D13 -0.01905 0.00066 -0.00006 -0.00000 -0.00006 -0.01911 D14 3.13859 0.00057 -0.00003 -0.00000 -0.00003 3.13856 D15 -3.10669 -0.00075 0.00004 0.00001 0.00005 -3.10663 D16 0.05096 -0.00084 0.00008 0.00001 0.00009 0.05104 D17 -0.11514 0.00088 0.00002 -0.00003 -0.00001 -0.11515 D18 3.04091 0.00080 0.00007 -0.00001 0.00006 3.04097 D19 -3.11691 -0.00051 0.00015 -0.00002 0.00012 -3.11678 D20 0.03914 -0.00059 0.00020 -0.00001 0.00019 0.03934 D21 -3.08509 -0.00081 0.00018 -0.00001 0.00017 -3.08493 D22 0.05538 -0.00089 0.00014 0.00001 0.00015 0.05553 D23 -0.08262 0.00059 0.00003 0.00002 0.00006 -0.08256 D24 3.05786 0.00051 -0.00000 0.00004 0.00004 3.05790 D25 0.01956 0.00035 -0.00035 -0.00000 -0.00036 0.01920 D26 2.16100 0.00014 -0.00041 0.00002 -0.00039 2.16060 D27 -2.10219 0.00014 -0.00042 -0.00001 -0.00043 -2.10262 D28 -3.10769 0.00027 -0.00029 0.00001 -0.00029 -3.10798 D29 -0.96625 0.00006 -0.00035 0.00003 -0.00033 -0.96658 D30 1.05375 0.00006 -0.00036 -0.00000 -0.00036 1.05339 D31 -0.06537 0.00000 0.00036 0.00002 0.00038 -0.06499 D32 1.99611 -0.00009 0.00043 0.00000 0.00043 1.99654 D33 -2.13889 -0.00010 0.00043 0.00002 0.00045 -2.13844 D34 -2.14065 0.00009 0.00042 0.00000 0.00043 -2.14022 D35 -0.07916 0.00000 0.00049 -0.00001 0.00048 -0.07868 D36 2.06902 -0.00000 0.00049 0.00000 0.00050 2.06952 D37 1.99493 0.00009 0.00042 0.00001 0.00043 1.99535 D38 -2.22678 0.00000 0.00049 -0.00001 0.00048 -2.22630 D39 -0.07859 -0.00000 0.00049 0.00001 0.00050 -0.07810 D40 0.09092 -0.00035 -0.00025 -0.00003 -0.00028 0.09064 D41 -3.04956 -0.00027 -0.00021 -0.00005 -0.00026 -3.04982 D42 -2.03130 -0.00014 -0.00033 -0.00002 -0.00035 -2.03166 D43 1.11140 -0.00006 -0.00029 -0.00004 -0.00034 1.11106 D44 2.23154 -0.00014 -0.00033 -0.00002 -0.00034 2.23119 D45 -0.90895 -0.00006 -0.00029 -0.00004 -0.00033 -0.90927 D46 -0.00036 0.00014 -0.00000 0.00000 0.00000 -0.00036 D47 -3.13969 -0.00004 -0.00002 0.00001 -0.00001 -3.13970 D48 3.13633 0.00022 0.00001 -0.00003 -0.00002 3.13631 D49 -0.00300 0.00004 -0.00001 -0.00002 -0.00003 -0.00304 D50 0.00174 -0.00014 -0.00001 0.00000 -0.00000 0.00173 D51 -3.13718 -0.00022 0.00001 -0.00000 0.00001 -3.13717 D52 3.14107 0.00004 0.00001 -0.00000 0.00001 3.14107 D53 0.00215 -0.00004 0.00003 -0.00001 0.00002 0.00217 D54 0.00804 -0.00026 0.00004 -0.00000 0.00004 0.00808 D55 3.13367 -0.00018 0.00000 0.00000 0.00000 3.13367 D56 -3.13619 -0.00018 0.00002 0.00000 0.00003 -3.13617 D57 -0.01057 -0.00009 -0.00001 0.00001 -0.00001 -0.01058 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.741643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0772 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4389 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3983 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4122 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4143 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2051 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5172 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5233 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0914 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5171 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0916 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0902 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2045 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3892 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3895 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0834 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.9094 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2968 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.7937 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9728 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.4621 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 120.4928 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 124.3794 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 123.9536 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.1464 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.8306 -DE/DX = 0.0001 ! ! A11 A(3,4,6) 108.9525 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 125.2113 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4177 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4192 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.0811 -DE/DX = 0.0 ! ! A16 A(7,6,12) 114.2083 -DE/DX = -0.0002 ! ! A17 A(7,6,13) 113.4052 -DE/DX = 0.0002 ! ! A18 A(12,6,13) 107.0728 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3995 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.4081 -DE/DX = -0.0002 ! ! A21 A(6,7,11) 114.2105 -DE/DX = 0.0002 ! ! A22 A(8,7,10) 108.1452 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3464 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0937 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.8241 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 125.9156 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.2602 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.7779 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.9926 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2289 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.1651 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.4197 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.4151 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.8321 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.208 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.9598 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.8435 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.3248 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.8254 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.0944 -DE/DX = 0.0007 ! ! D2 D(14,1,2,17) 1.1697 -DE/DX = -0.0007 ! ! D3 D(22,1,2,3) -1.7761 -DE/DX = 0.0008 ! ! D4 D(22,1,2,17) -178.7008 -DE/DX = -0.0006 ! ! D5 D(2,1,14,15) -0.618 -DE/DX = 0.0003 ! ! D6 D(2,1,14,21) 179.6595 -DE/DX = 0.0002 ! ! D7 D(22,1,14,15) 179.2532 -DE/DX = 0.0002 ! ! D8 D(22,1,14,21) -0.4693 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 161.9999 -DE/DX = -0.0038 ! ! D10 D(1,2,3,8) -27.0157 -DE/DX = -0.0022 ! ! D11 D(17,2,3,4) -21.1076 -DE/DX = -0.0024 ! ! D12 D(17,2,3,8) 149.8769 -DE/DX = -0.0008 ! ! D13 D(1,2,17,16) -1.0916 -DE/DX = 0.0007 ! ! D14 D(1,2,17,18) 179.828 -DE/DX = 0.0006 ! ! D15 D(3,2,17,16) -178.0 -DE/DX = -0.0008 ! ! D16 D(3,2,17,18) 2.9196 -DE/DX = -0.0008 ! ! D17 D(2,3,4,5) -6.5969 -DE/DX = 0.0009 ! ! D18 D(2,3,4,6) 174.2315 -DE/DX = 0.0008 ! ! D19 D(8,3,4,5) -178.5856 -DE/DX = -0.0005 ! ! D20 D(8,3,4,6) 2.2428 -DE/DX = -0.0006 ! ! D21 D(2,3,8,7) -176.7629 -DE/DX = -0.0008 ! ! D22 D(2,3,8,9) 3.1731 -DE/DX = -0.0009 ! ! D23 D(4,3,8,7) -4.7337 -DE/DX = 0.0006 ! ! D24 D(4,3,8,9) 175.2023 -DE/DX = 0.0005 ! ! D25 D(3,4,6,7) 1.1207 -DE/DX = 0.0003 ! ! D26 D(3,4,6,12) 123.8161 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -120.4468 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -178.0573 -DE/DX = 0.0003 ! ! D29 D(5,4,6,12) -55.362 -DE/DX = 0.0001 ! ! D30 D(5,4,6,13) 60.3752 -DE/DX = 0.0001 ! ! D31 D(4,6,7,8) -3.7454 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 114.3689 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -122.5494 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -122.65 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -4.5357 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 118.5461 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 114.3009 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -127.5849 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -4.5031 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 5.2094 -DE/DX = -0.0004 ! ! D41 D(6,7,8,9) -174.7271 -DE/DX = -0.0003 ! ! D42 D(10,7,8,3) -116.3851 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 63.6784 -DE/DX = -0.0001 ! ! D44 D(11,7,8,3) 127.8576 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -52.0789 -DE/DX = -0.0001 ! ! D46 D(1,14,15,16) -0.0208 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.8912 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.6983 -DE/DX = 0.0002 ! ! D49 D(21,14,15,20) -0.1721 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0995 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.747 -DE/DX = -0.0002 ! ! D52 D(20,15,16,17) 179.9699 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1234 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.4609 -DE/DX = -0.0003 ! ! D55 D(15,16,17,18) 179.5459 -DE/DX = -0.0002 ! ! D56 D(19,16,17,2) -179.6907 -DE/DX = -0.0002 ! ! D57 D(19,16,17,18) -0.6056 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01732219 RMS(Int)= 0.00734984 Iteration 2 RMS(Cart)= 0.00016033 RMS(Int)= 0.00734911 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00734911 Iteration 1 RMS(Cart)= 0.01015268 RMS(Int)= 0.00430642 Iteration 2 RMS(Cart)= 0.00595094 RMS(Int)= 0.00480006 Iteration 3 RMS(Cart)= 0.00348713 RMS(Int)= 0.00546412 Iteration 4 RMS(Cart)= 0.00204306 RMS(Int)= 0.00594019 Iteration 5 RMS(Cart)= 0.00119689 RMS(Int)= 0.00624173 Iteration 6 RMS(Cart)= 0.00070114 RMS(Int)= 0.00642496 Iteration 7 RMS(Cart)= 0.00041071 RMS(Int)= 0.00653435 Iteration 8 RMS(Cart)= 0.00024058 RMS(Int)= 0.00659910 Iteration 9 RMS(Cart)= 0.00014092 RMS(Int)= 0.00663724 Iteration 10 RMS(Cart)= 0.00008255 RMS(Int)= 0.00665966 Iteration 11 RMS(Cart)= 0.00004835 RMS(Int)= 0.00667282 Iteration 12 RMS(Cart)= 0.00002832 RMS(Int)= 0.00668053 Iteration 13 RMS(Cart)= 0.00001659 RMS(Int)= 0.00668506 Iteration 14 RMS(Cart)= 0.00000972 RMS(Int)= 0.00668771 Iteration 15 RMS(Cart)= 0.00000569 RMS(Int)= 0.00668926 Iteration 16 RMS(Cart)= 0.00000333 RMS(Int)= 0.00669017 Iteration 17 RMS(Cart)= 0.00000195 RMS(Int)= 0.00669070 Iteration 18 RMS(Cart)= 0.00000114 RMS(Int)= 0.00669101 Iteration 19 RMS(Cart)= 0.00000067 RMS(Int)= 0.00669120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475773 -1.179300 0.775075 2 6 0 0.057852 0.010593 1.279788 3 7 0 1.317760 -0.004502 1.974584 4 6 0 2.058453 1.151730 2.307518 5 8 0 1.813111 2.274258 1.944057 6 6 0 3.233021 0.753743 3.180940 7 6 0 3.133147 -0.758403 3.328761 8 6 0 1.853993 -1.148189 2.612259 9 8 0 1.378644 -2.254780 2.592746 10 1 0 3.960456 -1.300244 2.866627 11 1 0 3.065325 -1.098240 4.362473 12 1 0 4.150065 1.101901 2.704396 13 1 0 3.144193 1.284070 4.130738 14 6 0 -1.722037 -1.175756 0.160820 15 6 0 -2.460719 -0.003941 0.058516 16 6 0 -1.940171 1.171891 0.584283 17 6 0 -0.694921 1.186663 1.200351 18 1 0 -0.306250 2.108497 1.599797 19 1 0 -2.505907 2.093813 0.522791 20 1 0 -3.433060 -0.008210 -0.419036 21 1 0 -2.115732 -2.104867 -0.233634 22 1 0 0.075752 -2.100727 0.860068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398333 0.000000 3 N 2.456773 1.438867 0.000000 4 C 3.768871 2.522068 1.412920 0.000000 5 O 4.304947 2.940470 2.332177 1.205141 0.000000 6 C 4.824935 3.774699 2.387144 1.516861 2.420328 7 C 4.441033 3.774531 2.387005 2.417956 3.585657 8 C 2.967158 2.518805 1.414989 2.329012 3.487306 9 O 2.810596 2.932620 2.334434 3.485370 4.595839 10 H 4.906052 4.412105 3.075473 3.153156 4.270748 11 H 5.041366 4.447174 3.154720 3.209205 4.334803 12 H 5.506772 4.468408 3.127092 2.129515 2.722847 13 H 5.516595 4.390349 3.105685 2.126141 2.744781 14 C 1.389423 2.414025 3.728531 4.931289 5.251647 15 C 2.415561 2.799092 4.236533 5.178465 5.197218 16 C 2.776501 2.413387 3.732419 4.354187 4.141416 17 C 2.413849 1.398613 2.463574 2.967846 2.833052 18 H 3.393893 2.153179 2.691215 2.647280 2.153528 19 H 3.859840 3.389058 4.596853 4.990607 4.550437 20 H 3.397484 3.882373 5.319748 6.239894 6.190006 21 H 2.136267 3.389703 4.590929 5.872538 6.273347 22 H 1.077234 2.152709 2.679345 4.074886 4.830522 6 7 8 9 10 6 C 0.000000 7 C 1.522634 0.000000 8 C 2.417118 1.517084 0.000000 9 O 3.582722 2.420567 1.204525 0.000000 10 H 2.201549 1.091604 2.127207 2.766208 0.000000 11 H 2.203176 1.090252 2.129100 2.704517 1.754885 12 H 1.090540 2.210132 3.216106 4.354371 2.415071 13 H 1.091445 2.194308 3.144245 4.243353 2.990475 14 C 6.115283 5.812301 4.335701 4.085679 6.295047 15 C 6.537758 6.523423 5.142727 5.121455 7.127228 16 C 5.803395 6.082496 4.887856 5.175956 6.792492 17 C 4.420281 4.792444 3.733896 4.252289 5.534774 18 H 4.106313 4.799780 4.037045 4.781527 5.606171 19 H 6.465047 6.914300 5.821098 6.187464 7.669879 20 H 7.614265 7.597621 6.200099 6.104949 8.193230 21 H 6.959895 6.484933 4.977254 4.496839 6.868705 22 H 4.847968 4.152582 2.672011 2.173345 4.444995 11 12 13 14 15 11 H 0.000000 12 H 2.960827 0.000000 13 H 2.394853 1.754826 0.000000 14 C 6.370144 6.792576 6.744716 0.000000 15 C 7.089337 7.205972 7.046772 1.388980 0.000000 16 C 6.669573 6.449090 6.200056 2.395485 1.389238 17 C 5.418418 5.073779 4.830678 2.777880 2.416478 18 H 5.411382 4.700226 4.357855 3.855052 3.388167 19 H 7.481376 7.074268 6.752525 3.381650 2.148992 20 H 8.141253 8.275987 8.101277 2.151045 1.083292 21 H 6.998632 7.627293 7.628857 1.083438 2.149013 22 H 4.712681 5.500763 5.618671 2.139291 3.387135 16 17 18 19 20 16 C 0.000000 17 C 1.389391 0.000000 18 H 2.139672 1.077218 0.000000 19 H 1.083411 2.135809 2.449214 0.000000 20 H 2.151279 3.398167 4.281714 2.482973 0.000000 21 H 3.381856 3.861242 4.938434 4.284079 2.483082 22 H 3.853574 3.393622 4.290768 4.936891 4.280946 21 22 21 H 0.000000 22 H 2.449246 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6154593 0.6229416 0.4593461 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9492810511 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.61D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004322 0.029906 -0.011116 Rot= 0.999981 -0.005474 -0.000411 -0.002973 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.889827412 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002350255 0.000066573 -0.005020398 2 6 -0.003638895 -0.002145437 0.005984977 3 7 -0.001724229 0.001366229 0.005182746 4 6 0.002103450 -0.000397343 -0.004428503 5 8 0.000844970 0.000382984 0.000294179 6 6 -0.000093686 0.000164058 0.000185162 7 6 -0.000164082 -0.000044439 0.000092086 8 6 0.000054382 -0.000298795 -0.000739075 9 8 0.000916679 -0.000428712 0.000789212 10 1 0.000066311 0.000268147 -0.000094603 11 1 -0.000079919 -0.000304762 -0.000119162 12 1 0.000043259 -0.000291016 0.000000517 13 1 0.000010597 0.000285248 -0.000199159 14 6 0.000063561 0.000307444 -0.000072598 15 6 -0.000400075 -0.000077049 0.000005351 16 6 0.000169267 -0.000212751 -0.000059135 17 6 0.000068432 0.001169881 -0.001199879 18 1 -0.000296880 -0.000326971 -0.000304769 19 1 0.000032753 0.000020476 0.000046382 20 1 -0.000008168 0.000014251 -0.000045715 21 1 0.000066867 0.000012039 0.000049558 22 1 -0.000384850 0.000469944 -0.000347175 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984977 RMS 0.001497415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004930151 RMS 0.000826500 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00053 0.00585 0.00858 0.01828 0.01939 Eigenvalues --- 0.02032 0.02188 0.02234 0.02278 0.02290 Eigenvalues --- 0.02585 0.02758 0.02768 0.03562 0.03710 Eigenvalues --- 0.04796 0.05086 0.05562 0.08365 0.08630 Eigenvalues --- 0.08964 0.10384 0.14746 0.15058 0.15463 Eigenvalues --- 0.15882 0.15979 0.19319 0.19889 0.20921 Eigenvalues --- 0.21836 0.22155 0.23788 0.25466 0.26642 Eigenvalues --- 0.28875 0.29255 0.30793 0.31625 0.34609 Eigenvalues --- 0.34677 0.34737 0.34741 0.35578 0.35604 Eigenvalues --- 0.35614 0.35797 0.36006 0.37054 0.40027 Eigenvalues --- 0.42801 0.46129 0.46837 0.47119 0.48380 Eigenvalues --- 0.52594 0.65269 0.95634 1.006431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72551315D-04 EMin= 5.27673734D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03455625 RMS(Int)= 0.00042703 Iteration 2 RMS(Cart)= 0.00073719 RMS(Int)= 0.00006776 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006776 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000967 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00001051 Iteration 5 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001104 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001136 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64247 0.00074 0.00000 0.00228 0.00231 2.64477 R2 2.62563 0.00010 0.00000 0.00008 0.00008 2.62571 R3 2.03568 -0.00063 0.00000 -0.00200 -0.00200 2.03368 R4 2.71906 0.00219 0.00000 0.00537 0.00537 2.72443 R5 2.64300 0.00093 0.00000 0.00235 0.00237 2.64537 R6 2.67003 0.00084 0.00000 0.00292 0.00295 2.67298 R7 2.67394 0.00116 0.00000 0.00219 0.00223 2.67617 R8 2.27739 0.00010 0.00000 0.00002 0.00002 2.27740 R9 2.86645 -0.00020 0.00000 -0.00071 -0.00073 2.86573 R10 2.87736 -0.00025 0.00000 -0.00207 -0.00212 2.87524 R11 2.06082 -0.00006 0.00000 -0.00025 -0.00025 2.06058 R12 2.06253 -0.00004 0.00000 -0.00003 -0.00003 2.06251 R13 2.86687 -0.00024 0.00000 -0.00112 -0.00112 2.86575 R14 2.06283 -0.00004 0.00000 0.00001 0.00001 2.06284 R15 2.06028 -0.00001 0.00000 -0.00012 -0.00012 2.06016 R16 2.27622 0.00002 0.00000 0.00030 0.00030 2.27652 R17 2.62479 -0.00011 0.00000 -0.00042 -0.00044 2.62435 R18 2.04740 -0.00005 0.00000 -0.00001 -0.00001 2.04740 R19 2.62528 -0.00010 0.00000 -0.00054 -0.00056 2.62472 R20 2.04713 0.00003 0.00000 -0.00004 -0.00004 2.04709 R21 2.62557 0.00000 0.00000 -0.00000 -0.00000 2.62556 R22 2.04735 -0.00000 0.00000 0.00008 0.00008 2.04743 R23 2.03565 -0.00050 0.00000 -0.00183 -0.00183 2.03382 A1 2.09404 0.00015 0.00000 0.00064 0.00068 2.09472 A2 2.09902 0.00015 0.00000 0.00142 0.00140 2.10042 A3 2.09012 -0.00030 0.00000 -0.00206 -0.00208 2.08804 A4 2.09383 0.00074 0.00000 0.00461 0.00433 2.09817 A5 2.08248 -0.00070 0.00000 -0.00282 -0.00301 2.07946 A6 2.10312 0.00017 0.00000 0.00156 0.00128 2.10440 A7 2.17029 -0.00000 0.00000 0.00377 0.00343 2.17372 A8 2.16268 0.00079 0.00000 0.00578 0.00544 2.16812 A9 1.93539 -0.00045 0.00000 -0.00222 -0.00246 1.93293 A10 2.19499 0.00103 0.00000 0.00552 0.00551 2.20050 A11 1.90382 0.00012 0.00000 0.00112 0.00114 1.90497 A12 2.18424 -0.00114 0.00000 -0.00663 -0.00665 2.17760 A13 1.83970 0.00013 0.00000 0.00021 0.00015 1.83986 A14 1.89206 0.00011 0.00000 -0.00063 -0.00061 1.89145 A15 1.88659 -0.00022 0.00000 -0.00131 -0.00130 1.88530 A16 1.99834 -0.00056 0.00000 -0.00381 -0.00379 1.99454 A17 1.97439 0.00054 0.00000 0.00540 0.00542 1.97981 A18 1.86877 0.00001 0.00000 -0.00002 -0.00002 1.86875 A19 1.83860 0.00035 0.00000 0.00076 0.00072 1.83932 A20 1.98465 -0.00056 0.00000 -0.00476 -0.00475 1.97990 A21 1.98853 0.00043 0.00000 0.00599 0.00600 1.99453 A22 1.88761 0.00002 0.00000 -0.00114 -0.00113 1.88648 A23 1.89153 -0.00032 0.00000 -0.00132 -0.00132 1.89021 A24 1.86902 0.00006 0.00000 0.00023 0.00023 1.86925 A25 1.90150 -0.00007 0.00000 0.00146 0.00151 1.90300 A26 2.19653 0.00149 0.00000 0.00551 0.00549 2.20202 A27 2.18516 -0.00142 0.00000 -0.00696 -0.00699 2.17817 A28 2.10800 0.00034 0.00000 0.00237 0.00236 2.11036 A29 2.07682 -0.00024 0.00000 -0.00237 -0.00237 2.07445 A30 2.09834 -0.00010 0.00000 0.00002 0.00003 2.09837 A31 2.07934 -0.00023 0.00000 -0.00259 -0.00262 2.07672 A32 2.10191 0.00012 0.00000 0.00127 0.00128 2.10319 A33 2.10191 0.00011 0.00000 0.00135 0.00136 2.10327 A34 2.10905 0.00027 0.00000 0.00195 0.00194 2.11099 A35 2.09796 -0.00008 0.00000 0.00019 0.00020 2.09816 A36 2.07616 -0.00020 0.00000 -0.00213 -0.00213 2.07403 A37 2.09282 0.00021 0.00000 0.00111 0.00114 2.09396 A38 2.09940 0.00008 0.00000 0.00075 0.00073 2.10013 A39 2.09082 -0.00029 0.00000 -0.00180 -0.00183 2.08899 D1 3.08766 0.00131 0.00000 0.02258 0.02257 3.11024 D2 0.03867 -0.00120 0.00000 -0.01867 -0.01863 0.02003 D3 -0.05414 0.00136 0.00000 0.02374 0.02373 -0.03042 D4 -3.10314 -0.00115 0.00000 -0.01752 -0.01748 -3.12062 D5 -0.01810 0.00042 0.00000 0.00655 0.00655 -0.01155 D6 3.13070 0.00029 0.00000 0.00422 0.00422 3.13493 D7 3.12371 0.00037 0.00000 0.00539 0.00541 3.12912 D8 -0.01067 0.00024 0.00000 0.00307 0.00308 -0.00760 D9 2.93215 -0.00493 0.00000 0.00000 -0.00000 2.93215 D10 -0.41056 -0.00270 0.00000 0.04903 0.04910 -0.36146 D11 -0.30315 -0.00244 0.00000 0.04152 0.04157 -0.26157 D12 2.63733 -0.00021 0.00000 0.09055 0.09068 2.72801 D13 -0.03731 0.00123 0.00000 0.01949 0.01944 -0.01787 D14 3.12276 0.00108 0.00000 0.01618 0.01613 3.13889 D15 -3.08581 -0.00132 0.00000 -0.02216 -0.02208 -3.10789 D16 0.07427 -0.00147 0.00000 -0.02546 -0.02539 0.04887 D17 -0.13959 0.00113 0.00000 0.02139 0.02132 -0.11827 D18 3.01878 0.00115 0.00000 0.02098 0.02091 3.03969 D19 -3.10279 -0.00097 0.00000 -0.02283 -0.02278 -3.12557 D20 0.05558 -0.00094 0.00000 -0.02323 -0.02319 0.03239 D21 -3.06297 -0.00104 0.00000 -0.02472 -0.02470 -3.08766 D22 0.07984 -0.00117 0.00000 -0.02630 -0.02628 0.05356 D23 -0.09884 0.00095 0.00000 0.01903 0.01899 -0.07985 D24 3.04397 0.00082 0.00000 0.01745 0.01740 3.06138 D25 0.00959 0.00054 0.00000 0.01770 0.01770 0.02729 D26 2.15677 0.00001 0.00000 0.01296 0.01296 2.16973 D27 -2.10642 -0.00004 0.00000 0.01192 0.01193 -2.09449 D28 -3.11535 0.00054 0.00000 0.01716 0.01715 -3.09820 D29 -0.96817 0.00001 0.00000 0.01242 0.01241 -0.95576 D30 1.05183 -0.00004 0.00000 0.01138 0.01138 1.06321 D31 -0.06495 -0.00003 0.00000 -0.00632 -0.00631 -0.07126 D32 1.99896 -0.00008 0.00000 -0.00983 -0.00983 1.98913 D33 -2.13578 -0.00011 0.00000 -0.00852 -0.00852 -2.14431 D34 -2.14269 0.00007 0.00000 -0.00352 -0.00352 -2.14621 D35 -0.07878 0.00002 0.00000 -0.00703 -0.00703 -0.08581 D36 2.06966 -0.00001 0.00000 -0.00573 -0.00572 2.06394 D37 1.99285 0.00008 0.00000 -0.00487 -0.00487 1.98798 D38 -2.22643 0.00002 0.00000 -0.00837 -0.00838 -2.23481 D39 -0.07798 -0.00000 0.00000 -0.00707 -0.00707 -0.08506 D40 0.10034 -0.00053 0.00000 -0.00694 -0.00694 0.09340 D41 -3.04246 -0.00040 0.00000 -0.00536 -0.00537 -3.04783 D42 -2.02766 -0.00007 0.00000 -0.00116 -0.00115 -2.02880 D43 1.11273 0.00005 0.00000 0.00042 0.00042 1.11315 D44 2.23498 0.00001 0.00000 -0.00014 -0.00014 2.23484 D45 -0.90782 0.00014 0.00000 0.00144 0.00143 -0.90639 D46 -0.00415 0.00032 0.00000 0.00477 0.00477 0.00062 D47 -3.13852 -0.00007 0.00000 -0.00102 -0.00102 -3.13954 D48 3.13015 0.00045 0.00000 0.00712 0.00712 3.13727 D49 -0.00422 0.00006 0.00000 0.00133 0.00133 -0.00289 D50 0.00550 -0.00029 0.00000 -0.00392 -0.00392 0.00158 D51 -3.13099 -0.00043 0.00000 -0.00661 -0.00661 -3.13760 D52 3.13987 0.00010 0.00000 0.00187 0.00186 -3.14145 D53 0.00338 -0.00004 0.00000 -0.00082 -0.00082 0.00256 D54 0.01539 -0.00048 0.00000 -0.00824 -0.00823 0.00716 D55 3.13860 -0.00033 0.00000 -0.00492 -0.00491 3.13369 D56 -3.13124 -0.00034 0.00000 -0.00557 -0.00557 -3.13681 D57 -0.00804 -0.00019 0.00000 -0.00226 -0.00225 -0.01029 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.124346 0.001800 NO RMS Displacement 0.034479 0.001200 NO Predicted change in Energy=-1.384444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501648 -1.185121 0.813222 2 6 0 0.035052 0.005810 1.315604 3 7 0 1.297581 -0.004104 2.011623 4 6 0 2.040349 1.153382 2.342194 5 8 0 1.789728 2.280291 1.996285 6 6 0 3.231336 0.754268 3.191874 7 6 0 3.155785 -0.760932 3.307908 8 6 0 1.869596 -1.154449 2.607480 9 8 0 1.419526 -2.271368 2.572896 10 1 0 3.981896 -1.275975 2.814063 11 1 0 3.114402 -1.130505 4.332706 12 1 0 4.136949 1.122338 2.708776 13 1 0 3.148734 1.267742 4.151428 14 6 0 -1.736310 -1.176770 0.175916 15 6 0 -2.460555 0.000221 0.038889 16 6 0 -1.932316 1.178920 0.549564 17 6 0 -0.698242 1.191378 1.187770 18 1 0 -0.304808 2.117578 1.569452 19 1 0 -2.482093 2.107925 0.456990 20 1 0 -3.423390 -0.001245 -0.457524 21 1 0 -2.131162 -2.108399 -0.211371 22 1 0 0.036792 -2.110986 0.918173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399555 0.000000 3 N 2.463370 1.441707 0.000000 4 C 3.777314 2.528245 1.414481 0.000000 5 O 4.319622 2.952199 2.336859 1.205151 0.000000 6 C 4.832638 3.781113 2.389044 1.516476 2.415868 7 C 4.447495 3.781024 2.388737 2.416899 3.582667 8 C 2.973735 2.526004 1.416171 2.329296 3.489611 9 O 2.822640 2.946709 2.338885 3.488203 4.602948 10 H 4.910580 4.412021 3.076867 3.145480 4.256923 11 H 5.046343 4.458309 3.155479 3.214323 4.341331 12 H 5.516709 4.473603 3.133194 2.128633 2.712554 13 H 5.521363 4.396519 3.102116 2.124835 2.741677 14 C 1.389467 2.415596 3.734897 4.938169 5.262885 15 C 2.417011 2.803228 4.244442 5.185858 5.205288 16 C 2.775791 2.415273 3.737566 4.358468 4.142419 17 C 2.413853 1.399869 2.468040 2.972208 2.833624 18 H 3.393885 2.153951 2.695311 2.650767 2.143769 19 H 3.859173 3.390004 4.600379 4.991756 4.543963 20 H 3.398960 3.886496 5.327688 6.246921 6.197030 21 H 2.134841 3.390282 4.596307 5.878895 6.285517 22 H 1.076178 2.153783 2.687782 4.086340 4.849581 6 7 8 9 10 6 C 0.000000 7 C 1.521513 0.000000 8 C 2.416414 1.516489 0.000000 9 O 3.580539 2.415834 1.204685 0.000000 10 H 2.197264 1.091610 2.125855 2.759476 0.000000 11 H 2.206250 1.090187 2.127563 2.696499 1.754989 12 H 1.090410 2.206433 3.214796 4.349723 2.405625 13 H 1.091432 2.197065 3.144357 4.243492 2.992191 14 C 6.123922 5.823649 4.349201 4.111321 6.298217 15 C 6.550384 6.542868 5.165378 5.161040 7.129898 16 C 5.815965 6.104119 4.912653 5.218545 6.792082 17 C 4.432729 4.812487 3.756631 4.288838 5.535012 18 H 4.122522 4.825324 4.063458 4.821107 5.607236 19 H 6.477288 6.938570 5.848495 6.235214 7.667447 20 H 7.627207 7.618474 6.224132 6.147417 8.195516 21 H 6.966586 6.492519 4.986181 4.515095 6.871365 22 H 4.856389 4.154708 2.669811 2.162356 4.455950 11 12 13 14 15 11 H 0.000000 12 H 2.959400 0.000000 13 H 2.405334 1.754695 0.000000 14 C 6.388306 6.796797 6.756033 0.000000 15 C 7.127100 7.205172 7.069915 1.388746 0.000000 16 C 6.716769 6.442157 6.228835 2.393179 1.388940 17 C 5.460588 5.069251 4.856781 2.776609 2.417546 18 H 5.465951 4.692310 4.394971 3.852774 3.387192 19 H 7.538526 7.060712 6.786825 3.380002 2.148880 20 H 8.183169 8.273247 8.126843 2.151591 1.083272 21 H 7.008627 7.632440 7.636075 1.083435 2.148815 22 H 4.700220 5.520139 5.617288 2.137194 3.386308 16 17 18 19 20 16 C 0.000000 17 C 1.389389 0.000000 18 H 2.137764 1.076252 0.000000 19 H 1.083455 2.134531 2.445043 0.000000 20 H 2.151817 3.399378 4.280607 2.484144 0.000000 21 H 3.380092 3.859972 4.936170 4.283368 2.484057 22 H 3.851849 3.393902 4.292041 4.935249 4.279767 21 22 21 H 0.000000 22 H 2.444565 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6147184 0.6206284 0.4562267 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1316424063 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.56D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.001999 0.015163 0.012810 Rot= 0.999992 -0.003346 0.000318 -0.002084 Ang= -0.45 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889967271 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001970016 0.000676907 -0.003407231 2 6 -0.001855142 -0.001036894 0.003166371 3 7 -0.002134900 0.000661491 0.004141306 4 6 0.002025441 -0.000242398 -0.003800312 5 8 -0.000163828 0.000020918 -0.000010012 6 6 0.000024150 0.000023004 0.000024305 7 6 -0.000018801 0.000014215 0.000008003 8 6 -0.000083761 -0.000090727 -0.000075106 9 8 -0.000093866 0.000026214 -0.000108735 10 1 -0.000006256 0.000009179 0.000000695 11 1 0.000014154 0.000001740 0.000001212 12 1 0.000004179 0.000001887 0.000003890 13 1 -0.000006473 -0.000015551 -0.000001942 14 6 -0.000011085 -0.000056097 0.000008496 15 6 0.000036418 0.000006530 -0.000024146 16 6 -0.000030466 0.000049839 0.000025999 17 6 0.000160385 -0.000055183 -0.000084390 18 1 0.000046784 0.000068383 0.000058803 19 1 0.000006485 0.000005150 -0.000002264 20 1 -0.000003689 0.000005880 0.000012085 21 1 0.000007905 -0.000004186 0.000014076 22 1 0.000112347 -0.000070300 0.000048897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141306 RMS 0.001040025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003751575 RMS 0.000538790 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 29 out of 61 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= -1.40D-04 DEPred=-1.38D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.1548D+00 4.4818D-01 Trust test= 1.01D+00 RLast= 1.49D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00559 0.00829 0.01804 0.01940 Eigenvalues --- 0.02028 0.02201 0.02234 0.02266 0.02288 Eigenvalues --- 0.02588 0.02757 0.02768 0.03560 0.03707 Eigenvalues --- 0.04797 0.05076 0.05560 0.08373 0.08639 Eigenvalues --- 0.08959 0.10393 0.14766 0.15057 0.15487 Eigenvalues --- 0.15885 0.15980 0.19415 0.19908 0.20951 Eigenvalues --- 0.21857 0.22176 0.23786 0.25487 0.26749 Eigenvalues --- 0.28877 0.29355 0.30824 0.31667 0.34611 Eigenvalues --- 0.34679 0.34738 0.34742 0.35578 0.35605 Eigenvalues --- 0.35615 0.35801 0.36007 0.37083 0.40300 Eigenvalues --- 0.42795 0.46153 0.46884 0.47158 0.48407 Eigenvalues --- 0.54358 0.65329 0.95637 1.006381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09496361D-06 EMin= 5.28789911D-04 Quartic linear search produced a step of 0.03118. Iteration 1 RMS(Cart)= 0.00377215 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64477 -0.00017 0.00007 -0.00018 -0.00011 2.64467 R2 2.62571 -0.00001 0.00000 0.00001 0.00001 2.62572 R3 2.03368 0.00012 -0.00006 0.00021 0.00015 2.03383 R4 2.72443 -0.00030 0.00017 -0.00032 -0.00015 2.72428 R5 2.64537 -0.00014 0.00007 -0.00015 -0.00007 2.64529 R6 2.67298 -0.00020 0.00009 -0.00025 -0.00015 2.67283 R7 2.67617 -0.00023 0.00007 -0.00058 -0.00050 2.67567 R8 2.27740 0.00006 0.00000 0.00003 0.00003 2.27744 R9 2.86573 0.00006 -0.00002 0.00016 0.00013 2.86586 R10 2.87524 0.00015 -0.00007 0.00015 0.00008 2.87532 R11 2.06058 0.00000 -0.00001 -0.00002 -0.00003 2.06055 R12 2.06251 -0.00001 -0.00000 0.00003 0.00003 2.06254 R13 2.86575 0.00005 -0.00004 0.00022 0.00019 2.86594 R14 2.06284 -0.00001 0.00000 0.00001 0.00001 2.06285 R15 2.06016 -0.00000 -0.00000 -0.00001 -0.00001 2.06014 R16 2.27652 0.00001 0.00001 0.00006 0.00007 2.27660 R17 2.62435 0.00010 -0.00001 0.00009 0.00008 2.62443 R18 2.04740 -0.00000 -0.00000 -0.00001 -0.00001 2.04739 R19 2.62472 0.00008 -0.00002 0.00010 0.00009 2.62480 R20 2.04709 -0.00000 -0.00000 0.00001 0.00001 2.04710 R21 2.62556 -0.00001 -0.00000 -0.00000 -0.00000 2.62556 R22 2.04743 0.00000 0.00000 -0.00001 -0.00000 2.04743 R23 2.03382 0.00010 -0.00006 0.00017 0.00011 2.03393 A1 2.09472 -0.00010 0.00002 -0.00024 -0.00022 2.09450 A2 2.10042 -0.00002 0.00004 -0.00038 -0.00033 2.10009 A3 2.08804 0.00012 -0.00006 0.00062 0.00055 2.08859 A4 2.09817 -0.00017 0.00014 -0.00023 -0.00010 2.09807 A5 2.07946 0.00027 -0.00009 0.00051 0.00041 2.07987 A6 2.10440 -0.00004 0.00004 -0.00023 -0.00020 2.10419 A7 2.17372 -0.00009 0.00011 -0.00020 -0.00012 2.17361 A8 2.16812 -0.00011 0.00017 0.00013 0.00028 2.16840 A9 1.93293 0.00038 -0.00008 0.00068 0.00059 1.93353 A10 2.20050 -0.00006 0.00017 -0.00020 -0.00003 2.20047 A11 1.90497 -0.00017 0.00004 -0.00031 -0.00028 1.90469 A12 2.17760 0.00023 -0.00021 0.00053 0.00033 2.17792 A13 1.83986 -0.00003 0.00000 -0.00008 -0.00008 1.83978 A14 1.89145 0.00001 -0.00002 0.00039 0.00037 1.89182 A15 1.88530 0.00001 -0.00004 -0.00022 -0.00026 1.88504 A16 1.99454 -0.00017 -0.00012 0.00031 0.00020 1.99474 A17 1.97981 0.00017 0.00017 -0.00043 -0.00026 1.97955 A18 1.86875 -0.00000 -0.00000 0.00003 0.00003 1.86878 A19 1.83932 0.00004 0.00002 0.00006 0.00008 1.83940 A20 1.97990 -0.00021 -0.00015 -0.00011 -0.00026 1.97964 A21 1.99453 0.00018 0.00019 -0.00003 0.00016 1.99469 A22 1.88648 -0.00000 -0.00004 -0.00024 -0.00028 1.88620 A23 1.89021 -0.00002 -0.00004 0.00039 0.00035 1.89056 A24 1.86925 0.00001 0.00001 -0.00006 -0.00005 1.86920 A25 1.90300 -0.00018 0.00005 -0.00032 -0.00027 1.90273 A26 2.20202 -0.00007 0.00017 -0.00017 -0.00000 2.20202 A27 2.17817 0.00025 -0.00022 0.00049 0.00027 2.17844 A28 2.11036 -0.00005 0.00007 -0.00012 -0.00005 2.11030 A29 2.07445 0.00001 -0.00007 0.00009 0.00001 2.07446 A30 2.09837 0.00004 0.00000 0.00004 0.00004 2.09841 A31 2.07672 0.00006 -0.00008 0.00024 0.00015 2.07687 A32 2.10319 -0.00002 0.00004 -0.00010 -0.00006 2.10314 A33 2.10327 -0.00004 0.00004 -0.00014 -0.00010 2.10317 A34 2.11099 -0.00005 0.00006 -0.00015 -0.00009 2.11090 A35 2.09816 0.00003 0.00001 0.00002 0.00003 2.09819 A36 2.07403 0.00002 -0.00007 0.00012 0.00006 2.07409 A37 2.09396 -0.00011 0.00004 -0.00023 -0.00019 2.09377 A38 2.10013 0.00003 0.00002 -0.00012 -0.00010 2.10003 A39 2.08899 0.00008 -0.00006 0.00036 0.00030 2.08929 D1 3.11024 0.00075 0.00070 0.00049 0.00120 3.11144 D2 0.02003 -0.00067 -0.00058 -0.00061 -0.00119 0.01885 D3 -0.03042 0.00085 0.00074 0.00088 0.00162 -0.02880 D4 -3.12062 -0.00057 -0.00055 -0.00022 -0.00076 -3.12139 D5 -0.01155 0.00028 0.00020 0.00051 0.00071 -0.01083 D6 3.13493 0.00019 0.00013 0.00043 0.00056 3.13548 D7 3.12912 0.00018 0.00017 0.00012 0.00029 3.12941 D8 -0.00760 0.00009 0.00010 0.00004 0.00014 -0.00746 D9 2.93215 -0.00375 -0.00000 0.00000 -0.00000 2.93215 D10 -0.36146 -0.00212 0.00153 0.00549 0.00702 -0.35443 D11 -0.26157 -0.00230 0.00130 0.00114 0.00244 -0.25914 D12 2.72801 -0.00067 0.00283 0.00663 0.00946 2.73747 D13 -0.01787 0.00067 0.00061 0.00053 0.00114 -0.01673 D14 3.13889 0.00057 0.00050 -0.00035 0.00015 3.13904 D15 -3.10789 -0.00075 -0.00069 -0.00057 -0.00126 -3.10915 D16 0.04887 -0.00086 -0.00079 -0.00145 -0.00224 0.04663 D17 -0.11827 0.00093 0.00066 0.00378 0.00444 -0.11383 D18 3.03969 0.00080 0.00065 0.00214 0.00279 3.04248 D19 -3.12557 -0.00047 -0.00071 -0.00104 -0.00175 -3.12732 D20 0.03239 -0.00060 -0.00072 -0.00268 -0.00340 0.02899 D21 -3.08766 -0.00080 -0.00077 -0.00298 -0.00375 -3.09142 D22 0.05356 -0.00087 -0.00082 -0.00266 -0.00348 0.05008 D23 -0.07985 0.00060 0.00059 0.00179 0.00238 -0.07747 D24 3.06138 0.00053 0.00054 0.00211 0.00265 3.06402 D25 0.02729 0.00036 0.00055 0.00247 0.00302 0.03031 D26 2.16973 0.00016 0.00040 0.00301 0.00341 2.17313 D27 -2.09449 0.00017 0.00037 0.00313 0.00350 -2.09099 D28 -3.09820 0.00024 0.00053 0.00087 0.00140 -3.09680 D29 -0.95576 0.00003 0.00039 0.00140 0.00179 -0.95397 D30 1.06321 0.00004 0.00035 0.00153 0.00188 1.06509 D31 -0.07126 -0.00001 -0.00020 -0.00135 -0.00155 -0.07282 D32 1.98913 -0.00009 -0.00031 -0.00167 -0.00198 1.98715 D33 -2.14431 -0.00011 -0.00027 -0.00186 -0.00213 -2.14643 D34 -2.14621 0.00009 -0.00011 -0.00195 -0.00206 -2.14827 D35 -0.08581 0.00000 -0.00022 -0.00227 -0.00249 -0.08830 D36 2.06394 -0.00001 -0.00018 -0.00246 -0.00264 2.06130 D37 1.98798 0.00009 -0.00015 -0.00190 -0.00205 1.98593 D38 -2.23481 -0.00000 -0.00026 -0.00222 -0.00248 -2.23729 D39 -0.08506 -0.00002 -0.00022 -0.00241 -0.00263 -0.08769 D40 0.09340 -0.00036 -0.00022 -0.00019 -0.00040 0.09300 D41 -3.04783 -0.00029 -0.00017 -0.00050 -0.00067 -3.04850 D42 -2.02880 -0.00014 -0.00004 0.00004 0.00000 -2.02880 D43 1.11315 -0.00007 0.00001 -0.00028 -0.00026 1.11289 D44 2.23484 -0.00014 -0.00000 0.00003 0.00002 2.23487 D45 -0.90639 -0.00007 0.00004 -0.00029 -0.00024 -0.90663 D46 0.00062 0.00013 0.00015 -0.00031 -0.00016 0.00046 D47 -3.13954 -0.00004 -0.00003 0.00012 0.00009 -3.13945 D48 3.13727 0.00022 0.00022 -0.00023 -0.00001 3.13726 D49 -0.00289 0.00005 0.00004 0.00020 0.00024 -0.00265 D50 0.00158 -0.00013 -0.00012 0.00024 0.00011 0.00169 D51 -3.13760 -0.00022 -0.00021 0.00003 -0.00018 -3.13777 D52 -3.14145 0.00004 0.00006 -0.00019 -0.00014 -3.14159 D53 0.00256 -0.00005 -0.00003 -0.00040 -0.00043 0.00213 D54 0.00716 -0.00027 -0.00026 -0.00036 -0.00061 0.00655 D55 3.13369 -0.00017 -0.00015 0.00052 0.00036 3.13405 D56 -3.13681 -0.00018 -0.00017 -0.00015 -0.00033 -3.13714 D57 -0.01029 -0.00008 -0.00007 0.00072 0.00065 -0.00964 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.014477 0.001800 NO RMS Displacement 0.003773 0.001200 NO Predicted change in Energy=-1.585996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503595 -1.185693 0.817674 2 6 0 0.033259 0.005670 1.318712 3 7 0 1.295225 -0.003955 2.015592 4 6 0 2.038224 1.153616 2.344990 5 8 0 1.785886 2.280687 2.000801 6 6 0 3.230580 0.754318 3.192788 7 6 0 3.157554 -0.761339 3.304951 8 6 0 1.870284 -1.155055 2.606405 9 8 0 1.421949 -2.272628 2.569182 10 1 0 3.983179 -1.273593 2.807395 11 1 0 3.119645 -1.133895 4.328795 12 1 0 4.135386 1.125318 2.710453 13 1 0 3.147350 1.264951 4.153823 14 6 0 -1.737166 -1.177165 0.178252 15 6 0 -2.459500 0.000571 0.037172 16 6 0 -1.930667 1.179844 0.546027 17 6 0 -0.697691 1.192142 1.186351 18 1 0 -0.303560 2.118537 1.567008 19 1 0 -2.478970 2.109375 0.450088 20 1 0 -3.421534 -0.000774 -0.460802 21 1 0 -2.132609 -2.109143 -0.207575 22 1 0 0.033972 -2.111789 0.925834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399499 0.000000 3 N 2.463181 1.441628 0.000000 4 C 3.777024 2.528025 1.414399 0.000000 5 O 4.319411 2.951720 2.336784 1.205168 0.000000 6 C 4.832067 3.780939 2.388801 1.516547 2.416149 7 C 4.446419 3.780829 2.388378 2.416915 3.582765 8 C 2.972507 2.525885 1.415904 2.329486 3.489728 9 O 2.820803 2.946655 2.338674 3.488439 4.603063 10 H 4.908957 4.410732 3.076367 3.144522 4.255773 11 H 5.045644 4.459259 3.155342 3.215224 4.342562 12 H 5.517566 4.474148 3.134423 2.128956 2.712680 13 H 5.519506 4.395589 3.100407 2.124719 2.742409 14 C 1.389471 2.415399 3.734652 4.937698 5.262160 15 C 2.417017 2.802895 4.244069 5.185081 5.203660 16 C 2.775985 2.415105 3.737295 4.357643 4.140169 17 C 2.414062 1.399830 2.467793 2.971390 2.831328 18 H 3.394031 2.153904 2.694867 2.649581 2.140153 19 H 3.859365 3.389894 4.600164 4.990909 4.541262 20 H 3.398956 3.886169 5.327321 6.246122 6.195303 21 H 2.134850 3.390129 4.596121 5.878524 6.285073 22 H 1.076258 2.153598 2.687246 4.085817 4.849598 6 7 8 9 10 6 C 0.000000 7 C 1.521555 0.000000 8 C 2.416600 1.516590 0.000000 9 O 3.580842 2.416128 1.204724 0.000000 10 H 2.197125 1.091615 2.125741 2.759477 0.000000 11 H 2.206392 1.090180 2.127905 2.697243 1.754955 12 H 1.090395 2.206594 3.215838 4.350716 2.405689 13 H 1.091449 2.196938 3.143537 4.242942 2.992605 14 C 6.123443 5.823010 4.348576 4.110547 6.296351 15 C 6.550043 6.542950 5.165604 5.161798 7.127815 16 C 5.815917 6.104904 4.913669 5.220417 6.790192 17 C 4.432696 4.813260 3.757710 4.290655 5.533369 18 H 4.122426 4.826328 4.064769 4.823283 5.605465 19 H 6.477465 6.939860 5.849976 6.237762 7.665556 20 H 7.626894 7.618645 6.224425 6.148288 8.193348 21 H 6.966038 6.491552 4.985170 4.513535 6.869575 22 H 4.855096 4.152190 2.666777 2.157068 4.454108 11 12 13 14 15 11 H 0.000000 12 H 2.958852 0.000000 13 H 2.405379 1.754716 0.000000 14 C 6.388857 6.797083 6.754819 0.000000 15 C 7.129650 7.204444 7.069812 1.388788 0.000000 16 C 6.720742 6.440863 6.229742 2.393363 1.388986 17 C 5.464198 5.068134 4.857523 2.776758 2.417525 18 H 5.470294 4.690223 4.396475 3.852988 3.387367 19 H 7.543717 7.058848 6.788680 3.380164 2.148937 20 H 8.186038 8.272362 8.126934 2.151599 1.083277 21 H 7.008277 7.633112 7.634414 1.083431 2.148873 22 H 4.696573 5.521351 5.613858 2.137600 3.386620 16 17 18 19 20 16 C 0.000000 17 C 1.389387 0.000000 18 H 2.137996 1.076311 0.000000 19 H 1.083453 2.134562 2.445405 0.000000 20 H 2.151801 3.399335 4.280801 2.484125 0.000000 21 H 3.380256 3.860117 4.936379 4.283501 2.484083 22 H 3.852130 3.393988 4.291933 4.935528 4.280148 21 22 21 H 0.000000 22 H 2.445138 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6147196 0.6208569 0.4561706 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1689505090 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.55D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000457 0.001682 0.000822 Rot= 1.000000 -0.000343 0.000033 -0.000201 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889968956 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001863708 0.000594913 -0.003365049 2 6 -0.001699029 -0.000967784 0.003037143 3 7 -0.002132448 0.000666175 0.003858746 4 6 0.001954869 -0.000272161 -0.003554915 5 8 -0.000013003 0.000012965 0.000002474 6 6 0.000001930 0.000030107 0.000002010 7 6 -0.000015609 -0.000024135 -0.000004991 8 6 0.000003638 -0.000011437 0.000010934 9 8 0.000001462 0.000006684 -0.000005789 10 1 0.000000027 0.000004591 0.000003357 11 1 0.000003673 0.000005858 0.000003755 12 1 0.000000461 -0.000004108 -0.000002599 13 1 -0.000000921 -0.000010800 -0.000001547 14 6 -0.000002730 -0.000016196 0.000004254 15 6 0.000011229 0.000008236 -0.000004887 16 6 -0.000018346 -0.000002740 -0.000007157 17 6 0.000037477 -0.000026425 0.000012301 18 1 -0.000009462 0.000010133 -0.000000825 19 1 0.000001839 0.000002901 0.000000346 20 1 -0.000000822 0.000004520 0.000004001 21 1 0.000004730 -0.000002567 0.000004074 22 1 0.000007328 -0.000008730 0.000004364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858746 RMS 0.000989481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003688347 RMS 0.000525043 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 29 out of 61 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= -1.68D-06 DEPred=-1.59D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.1548D+00 5.4724D-02 Trust test= 1.06D+00 RLast= 1.82D-02 DXMaxT set to 6.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00053 0.00540 0.00819 0.01804 0.01939 Eigenvalues --- 0.02036 0.02191 0.02233 0.02270 0.02286 Eigenvalues --- 0.02586 0.02756 0.02769 0.03553 0.03707 Eigenvalues --- 0.04795 0.05076 0.05559 0.08357 0.08634 Eigenvalues --- 0.08956 0.10391 0.14823 0.15050 0.15498 Eigenvalues --- 0.15886 0.15978 0.19419 0.19901 0.20963 Eigenvalues --- 0.21839 0.22170 0.23792 0.25495 0.26877 Eigenvalues --- 0.28875 0.29362 0.30828 0.31683 0.34615 Eigenvalues --- 0.34679 0.34738 0.34743 0.35579 0.35605 Eigenvalues --- 0.35615 0.35802 0.36004 0.37088 0.40310 Eigenvalues --- 0.42797 0.46213 0.46876 0.47140 0.48422 Eigenvalues --- 0.53399 0.65324 0.95621 1.006241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.25133521D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96358 0.03642 Iteration 1 RMS(Cart)= 0.00024241 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64467 -0.00003 0.00000 -0.00002 -0.00001 2.64466 R2 2.62572 -0.00001 -0.00000 -0.00001 -0.00001 2.62571 R3 2.03383 0.00001 -0.00001 0.00003 0.00002 2.03385 R4 2.72428 -0.00002 0.00001 -0.00003 -0.00003 2.72425 R5 2.64529 -0.00004 0.00000 -0.00005 -0.00005 2.64525 R6 2.67283 -0.00005 0.00001 -0.00005 -0.00004 2.67278 R7 2.67567 -0.00003 0.00002 0.00000 0.00002 2.67569 R8 2.27744 0.00001 -0.00000 0.00002 0.00002 2.27745 R9 2.86586 0.00002 -0.00000 0.00000 -0.00000 2.86586 R10 2.87532 0.00005 -0.00000 0.00005 0.00005 2.87537 R11 2.06055 -0.00000 0.00000 0.00000 0.00001 2.06055 R12 2.06254 -0.00001 -0.00000 -0.00003 -0.00003 2.06251 R13 2.86594 -0.00001 -0.00001 -0.00002 -0.00003 2.86591 R14 2.06285 -0.00000 -0.00000 -0.00002 -0.00002 2.06284 R15 2.06014 0.00000 0.00000 0.00001 0.00001 2.06015 R16 2.27660 -0.00001 -0.00000 -0.00001 -0.00001 2.27659 R17 2.62443 0.00002 -0.00000 0.00002 0.00002 2.62445 R18 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R19 2.62480 0.00001 -0.00000 -0.00001 -0.00001 2.62479 R20 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04709 R21 2.62556 0.00001 0.00000 0.00003 0.00003 2.62559 R22 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R23 2.03393 0.00001 -0.00000 0.00001 0.00001 2.03394 A1 2.09450 -0.00002 0.00001 0.00001 0.00002 2.09452 A2 2.10009 0.00001 0.00001 -0.00004 -0.00002 2.10007 A3 2.08859 0.00002 -0.00002 0.00002 0.00000 2.08859 A4 2.09807 -0.00002 0.00000 -0.00007 -0.00007 2.09800 A5 2.07987 0.00007 -0.00001 0.00004 0.00002 2.07990 A6 2.10419 0.00001 0.00001 0.00003 0.00004 2.10424 A7 2.17361 0.00001 0.00000 -0.00006 -0.00005 2.17355 A8 2.16840 0.00002 -0.00001 0.00006 0.00005 2.16845 A9 1.93353 0.00014 -0.00002 0.00005 0.00003 1.93356 A10 2.20047 0.00003 0.00000 -0.00000 -0.00000 2.20047 A11 1.90469 -0.00007 0.00001 -0.00001 0.00000 1.90469 A12 2.17792 0.00004 -0.00001 0.00001 -0.00000 2.17792 A13 1.83978 -0.00000 0.00000 -0.00000 -0.00000 1.83977 A14 1.89182 0.00001 -0.00001 0.00001 -0.00001 1.89182 A15 1.88504 -0.00000 0.00001 0.00005 0.00006 1.88510 A16 1.99474 -0.00018 -0.00001 -0.00006 -0.00007 1.99467 A17 1.97955 0.00017 0.00001 -0.00004 -0.00003 1.97952 A18 1.86878 0.00000 -0.00000 0.00006 0.00006 1.86883 A19 1.83940 0.00003 -0.00000 0.00002 0.00002 1.83942 A20 1.97964 -0.00019 0.00001 0.00001 0.00002 1.97966 A21 1.99469 0.00017 -0.00001 -0.00010 -0.00011 1.99458 A22 1.88620 -0.00000 0.00001 0.00006 0.00007 1.88627 A23 1.89056 -0.00002 -0.00001 0.00003 0.00001 1.89058 A24 1.86920 0.00001 0.00000 -0.00000 -0.00000 1.86920 A25 1.90273 -0.00007 0.00001 -0.00001 -0.00000 1.90273 A26 2.20202 0.00003 0.00000 0.00000 0.00000 2.20202 A27 2.17844 0.00004 -0.00001 0.00001 0.00000 2.17844 A28 2.11030 -0.00001 0.00000 -0.00004 -0.00004 2.11026 A29 2.07446 -0.00000 -0.00000 -0.00002 -0.00002 2.07445 A30 2.09841 0.00001 -0.00000 0.00006 0.00006 2.09846 A31 2.07687 0.00001 -0.00001 0.00002 0.00002 2.07689 A32 2.10314 -0.00000 0.00000 0.00003 0.00003 2.10316 A33 2.10317 -0.00001 0.00000 -0.00005 -0.00005 2.10313 A34 2.11090 -0.00000 0.00000 -0.00000 0.00000 2.11090 A35 2.09819 0.00001 -0.00000 0.00002 0.00002 2.09821 A36 2.07409 -0.00000 -0.00000 -0.00002 -0.00002 2.07407 A37 2.09377 -0.00003 0.00001 -0.00003 -0.00002 2.09375 A38 2.10003 0.00003 0.00000 0.00010 0.00010 2.10013 A39 2.08929 0.00000 -0.00001 -0.00007 -0.00008 2.08922 D1 3.11144 0.00073 -0.00004 -0.00003 -0.00007 3.11136 D2 0.01885 -0.00064 0.00004 -0.00001 0.00003 0.01888 D3 -0.02880 0.00081 -0.00006 0.00003 -0.00003 -0.02882 D4 -3.12139 -0.00055 0.00003 0.00005 0.00008 -3.12131 D5 -0.01083 0.00026 -0.00003 0.00009 0.00006 -0.01077 D6 3.13548 0.00018 -0.00002 0.00006 0.00004 3.13553 D7 3.12941 0.00017 -0.00001 0.00003 0.00001 3.12942 D8 -0.00746 0.00009 -0.00000 -0.00000 -0.00001 -0.00747 D9 2.93215 -0.00369 0.00000 0.00000 0.00000 2.93215 D10 -0.35443 -0.00214 -0.00026 0.00050 0.00025 -0.35418 D11 -0.25914 -0.00230 -0.00009 -0.00002 -0.00011 -0.25924 D12 2.73747 -0.00076 -0.00034 0.00049 0.00014 2.73761 D13 -0.01673 0.00064 -0.00004 -0.00003 -0.00008 -0.01681 D14 3.13904 0.00055 -0.00001 -0.00012 -0.00012 3.13892 D15 -3.10915 -0.00073 0.00005 -0.00001 0.00003 -3.10911 D16 0.04663 -0.00082 0.00008 -0.00010 -0.00001 0.04662 D17 -0.11383 0.00087 -0.00016 0.00059 0.00043 -0.11340 D18 3.04248 0.00078 -0.00010 0.00039 0.00029 3.04277 D19 -3.12732 -0.00049 0.00006 0.00014 0.00021 -3.12711 D20 0.02899 -0.00057 0.00012 -0.00006 0.00007 0.02906 D21 -3.09142 -0.00078 0.00014 -0.00008 0.00006 -3.09136 D22 0.05008 -0.00086 0.00013 -0.00006 0.00007 0.05014 D23 -0.07747 0.00057 -0.00009 0.00036 0.00027 -0.07720 D24 3.06402 0.00049 -0.00010 0.00038 0.00028 3.06430 D25 0.03031 0.00034 -0.00011 -0.00026 -0.00037 0.02993 D26 2.17313 0.00013 -0.00012 -0.00034 -0.00046 2.17267 D27 -2.09099 0.00014 -0.00013 -0.00024 -0.00037 -2.09136 D28 -3.09680 0.00026 -0.00005 -0.00046 -0.00051 -3.09731 D29 -0.95397 0.00005 -0.00007 -0.00053 -0.00060 -0.95457 D30 1.06509 0.00006 -0.00007 -0.00044 -0.00051 1.06458 D31 -0.07282 -0.00000 0.00006 0.00046 0.00051 -0.07230 D32 1.98715 -0.00008 0.00007 0.00055 0.00062 1.98777 D33 -2.14643 -0.00010 0.00008 0.00047 0.00054 -2.14589 D34 -2.14827 0.00009 0.00008 0.00049 0.00056 -2.14771 D35 -0.08830 0.00001 0.00009 0.00058 0.00067 -0.08764 D36 2.06130 -0.00001 0.00010 0.00050 0.00059 2.06189 D37 1.98593 0.00009 0.00007 0.00049 0.00057 1.98650 D38 -2.23729 0.00001 0.00009 0.00058 0.00067 -2.23662 D39 -0.08769 -0.00001 0.00010 0.00050 0.00060 -0.08709 D40 0.09300 -0.00034 0.00001 -0.00051 -0.00050 0.09250 D41 -3.04850 -0.00026 0.00002 -0.00053 -0.00050 -3.04900 D42 -2.02880 -0.00014 -0.00000 -0.00057 -0.00057 -2.02937 D43 1.11289 -0.00006 0.00001 -0.00058 -0.00057 1.11231 D44 2.23487 -0.00014 -0.00000 -0.00060 -0.00061 2.23426 D45 -0.90663 -0.00006 0.00001 -0.00062 -0.00061 -0.90724 D46 0.00046 0.00013 0.00001 -0.00012 -0.00011 0.00035 D47 -3.13945 -0.00004 -0.00000 0.00004 0.00003 -3.13942 D48 3.13726 0.00022 0.00000 -0.00009 -0.00009 3.13717 D49 -0.00265 0.00004 -0.00001 0.00006 0.00005 -0.00259 D50 0.00169 -0.00013 -0.00000 0.00007 0.00006 0.00175 D51 -3.13777 -0.00022 0.00001 0.00009 0.00009 -3.13768 D52 -3.14159 0.00004 0.00000 -0.00008 -0.00008 3.14152 D53 0.00213 -0.00004 0.00002 -0.00007 -0.00005 0.00208 D54 0.00655 -0.00026 0.00002 0.00001 0.00003 0.00658 D55 3.13405 -0.00017 -0.00001 0.00009 0.00008 3.13413 D56 -3.13714 -0.00017 0.00001 -0.00001 0.00000 -3.13714 D57 -0.00964 -0.00009 -0.00002 0.00007 0.00005 -0.00959 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.450004D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3995 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0763 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4416 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4144 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4159 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2052 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5165 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5216 -DE/DX = 0.0001 ! ! R11 R(6,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0914 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5166 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0916 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0902 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2047 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3888 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R19 R(15,16) 1.389 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0763 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.0061 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3264 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.6675 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2104 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.1679 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 120.5614 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.5384 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.2401 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.7829 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 126.0778 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.1307 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 124.7858 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4115 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3934 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.0048 -DE/DX = 0.0 ! ! A16 A(7,6,12) 114.2902 -DE/DX = -0.0002 ! ! A17 A(7,6,13) 113.42 -DE/DX = 0.0002 ! ! A18 A(12,6,13) 107.0729 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3897 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.4248 -DE/DX = -0.0002 ! ! A21 A(6,7,11) 114.2874 -DE/DX = 0.0002 ! ! A22 A(8,7,10) 108.0715 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3212 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0975 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.0184 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 126.1662 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.8154 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.9116 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.858 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2299 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.9961 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.5008 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.503 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.9458 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2174 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.8367 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.9644 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.3229 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.7078 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.2722 -DE/DX = 0.0007 ! ! D2 D(14,1,2,17) 1.0798 -DE/DX = -0.0006 ! ! D3 D(22,1,2,3) -1.6499 -DE/DX = 0.0008 ! ! D4 D(22,1,2,17) -178.8423 -DE/DX = -0.0006 ! ! D5 D(2,1,14,15) -0.6207 -DE/DX = 0.0003 ! ! D6 D(2,1,14,21) 179.65 -DE/DX = 0.0002 ! ! D7 D(22,1,14,15) 179.3019 -DE/DX = 0.0002 ! ! D8 D(22,1,14,21) -0.4273 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 167.9998 -DE/DX = -0.0037 ! ! D10 D(1,2,3,8) -20.3075 -DE/DX = -0.0021 ! ! D11 D(17,2,3,4) -14.8473 -DE/DX = -0.0023 ! ! D12 D(17,2,3,8) 156.8453 -DE/DX = -0.0008 ! ! D13 D(1,2,17,16) -0.9587 -DE/DX = 0.0006 ! ! D14 D(1,2,17,18) 179.8539 -DE/DX = 0.0006 ! ! D15 D(3,2,17,16) -178.1409 -DE/DX = -0.0007 ! ! D16 D(3,2,17,18) 2.6717 -DE/DX = -0.0008 ! ! D17 D(2,3,4,5) -6.5222 -DE/DX = 0.0009 ! ! D18 D(2,3,4,6) 174.3212 -DE/DX = 0.0008 ! ! D19 D(8,3,4,5) -179.1824 -DE/DX = -0.0005 ! ! D20 D(8,3,4,6) 1.6611 -DE/DX = -0.0006 ! ! D21 D(2,3,8,7) -177.1252 -DE/DX = -0.0008 ! ! D22 D(2,3,8,9) 2.8693 -DE/DX = -0.0009 ! ! D23 D(4,3,8,7) -4.4389 -DE/DX = 0.0006 ! ! D24 D(4,3,8,9) 175.5556 -DE/DX = 0.0005 ! ! D25 D(3,4,6,7) 1.7366 -DE/DX = 0.0003 ! ! D26 D(3,4,6,12) 124.5115 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -119.8049 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -177.4334 -DE/DX = 0.0003 ! ! D29 D(5,4,6,12) -54.6585 -DE/DX = 0.0001 ! ! D30 D(5,4,6,13) 61.0252 -DE/DX = 0.0001 ! ! D31 D(4,6,7,8) -4.172 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 113.8554 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -122.9816 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -123.0868 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -5.0594 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 118.1036 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 113.7854 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -128.1872 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -5.0242 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 5.3283 -DE/DX = -0.0003 ! ! D41 D(6,7,8,9) -174.6663 -DE/DX = -0.0003 ! ! D42 D(10,7,8,3) -116.2417 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 63.7637 -DE/DX = -0.0001 ! ! D44 D(11,7,8,3) 128.0484 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -51.9462 -DE/DX = -0.0001 ! ! D46 D(1,14,15,16) 0.0261 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.8773 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.7517 -DE/DX = 0.0002 ! ! D49 D(21,14,15,20) -0.1517 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0968 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.7812 -DE/DX = -0.0002 ! ! D52 D(20,15,16,17) 180.0003 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1222 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.3755 -DE/DX = -0.0003 ! ! D55 D(15,16,17,18) 179.5679 -DE/DX = -0.0002 ! ! D56 D(19,16,17,2) -179.7448 -DE/DX = -0.0002 ! ! D57 D(19,16,17,18) -0.5524 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01732729 RMS(Int)= 0.00734440 Iteration 2 RMS(Cart)= 0.00016143 RMS(Int)= 0.00734367 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00734367 Iteration 1 RMS(Cart)= 0.01014034 RMS(Int)= 0.00429685 Iteration 2 RMS(Cart)= 0.00593483 RMS(Int)= 0.00478971 Iteration 3 RMS(Cart)= 0.00347257 RMS(Int)= 0.00545152 Iteration 4 RMS(Cart)= 0.00203155 RMS(Int)= 0.00592515 Iteration 5 RMS(Cart)= 0.00118842 RMS(Int)= 0.00622466 Iteration 6 RMS(Cart)= 0.00069516 RMS(Int)= 0.00640638 Iteration 7 RMS(Cart)= 0.00040662 RMS(Int)= 0.00651471 Iteration 8 RMS(Cart)= 0.00023784 RMS(Int)= 0.00657872 Iteration 9 RMS(Cart)= 0.00013912 RMS(Int)= 0.00661638 Iteration 10 RMS(Cart)= 0.00008137 RMS(Int)= 0.00663849 Iteration 11 RMS(Cart)= 0.00004760 RMS(Int)= 0.00665144 Iteration 12 RMS(Cart)= 0.00002784 RMS(Int)= 0.00665902 Iteration 13 RMS(Cart)= 0.00001628 RMS(Int)= 0.00666346 Iteration 14 RMS(Cart)= 0.00000952 RMS(Int)= 0.00666606 Iteration 15 RMS(Cart)= 0.00000557 RMS(Int)= 0.00666758 Iteration 16 RMS(Cart)= 0.00000326 RMS(Int)= 0.00666847 Iteration 17 RMS(Cart)= 0.00000191 RMS(Int)= 0.00666899 Iteration 18 RMS(Cart)= 0.00000111 RMS(Int)= 0.00666929 Iteration 19 RMS(Cart)= 0.00000065 RMS(Int)= 0.00666947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513657 -1.190176 0.834729 2 6 0 0.053341 0.008532 1.283355 3 7 0 1.314960 -0.002283 1.980815 4 6 0 2.027836 1.157786 2.365875 5 8 0 1.758584 2.290735 2.055220 6 6 0 3.213025 0.755190 3.221593 7 6 0 3.163610 -0.763361 3.291511 8 6 0 1.894418 -1.157422 2.560906 9 8 0 1.461902 -2.279748 2.491798 10 1 0 4.004851 -1.253428 2.797730 11 1 0 3.112726 -1.159237 4.306041 12 1 0 4.118282 1.159023 2.767097 13 1 0 3.103256 1.233162 4.196735 14 6 0 -1.758061 -1.183312 0.216609 15 6 0 -2.466579 -0.000420 0.052697 16 6 0 -1.914621 1.184762 0.521110 17 6 0 -0.670515 1.198308 1.139573 18 1 0 -0.261109 2.128980 1.492818 19 1 0 -2.454166 2.118001 0.412233 20 1 0 -3.437678 -0.002968 -0.427388 21 1 0 -2.173830 -2.121069 -0.132284 22 1 0 0.010627 -2.121055 0.965143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399876 0.000000 3 N 2.463421 1.441613 0.000000 4 C 3.783717 2.528095 1.414999 0.000000 5 O 4.332369 2.951624 2.336722 1.205229 0.000000 6 C 4.834224 3.781252 2.390804 1.516248 2.415309 7 C 4.443000 3.781837 2.390539 2.416111 3.581901 8 C 2.963037 2.526095 1.416554 2.327235 3.487687 9 O 2.799264 2.946287 2.338706 3.486083 4.600862 10 H 4.926894 4.415916 3.077049 3.147863 4.261235 11 H 5.020121 4.456473 3.158668 3.210892 4.336150 12 H 5.541447 4.477596 3.134563 2.128602 2.712142 13 H 5.500701 4.391980 3.103970 2.124679 2.740928 14 C 1.389482 2.416529 3.735064 4.942984 5.274115 15 C 2.416815 2.804388 4.244723 5.185749 5.206869 16 C 2.775138 2.416073 3.737647 4.352798 4.131478 17 C 2.412963 1.400074 2.468039 2.964213 2.816440 18 H 3.393178 2.153846 2.695257 2.635282 2.102765 19 H 3.858512 3.390620 4.600257 4.982677 4.525098 20 H 3.398867 3.887670 5.327945 6.246719 6.198835 21 H 2.134913 3.391095 4.596313 5.886058 6.301831 22 H 1.076298 2.153653 2.687390 4.096581 4.869036 6 7 8 9 10 6 C 0.000000 7 C 1.520963 0.000000 8 C 2.415226 1.516548 0.000000 9 O 3.579089 2.415530 1.204766 0.000000 10 H 2.200272 1.091637 2.125848 2.759260 0.000000 11 H 2.202526 1.090219 2.128326 2.696709 1.754925 12 H 1.090476 2.209517 3.217763 4.353997 2.415310 13 H 1.091517 2.192984 3.138809 4.235728 2.992193 14 C 6.123676 5.818439 4.340162 4.092288 6.314923 15 C 6.547575 6.539956 5.162176 5.155338 7.140353 16 C 5.811187 6.103994 4.914813 5.223730 6.794698 17 C 4.428662 4.814510 3.761454 4.297975 5.533493 18 H 4.116499 4.830076 4.072781 4.837728 5.598383 19 H 6.470456 6.939157 5.852810 6.245028 7.666553 20 H 7.623759 7.614815 6.220443 6.140949 8.207087 21 H 6.967034 6.484907 4.973182 4.486595 6.893032 22 H 4.860010 4.146881 2.650229 2.112358 4.479394 11 12 13 14 15 11 H 0.000000 12 H 2.958686 0.000000 13 H 2.394914 1.754889 0.000000 14 C 6.359921 6.820771 6.731504 0.000000 15 C 7.110726 7.216139 7.051087 1.388559 0.000000 16 C 6.715226 6.437471 6.220262 2.392698 1.388785 17 C 5.467856 5.057960 4.856831 2.776099 2.417455 18 H 5.487199 4.663010 4.408243 3.852382 3.387091 19 H 7.542699 7.047134 6.781618 3.379571 2.148751 20 H 8.163951 8.285377 8.105205 2.151524 1.083292 21 H 6.969327 7.665252 7.605190 1.083504 2.148737 22 H 4.659367 5.556867 5.590913 2.137270 3.386177 16 17 18 19 20 16 C 0.000000 17 C 1.389417 0.000000 18 H 2.137725 1.076358 0.000000 19 H 1.083466 2.134542 2.444849 0.000000 20 H 2.151755 3.399355 4.280535 2.484103 0.000000 21 H 3.379739 3.859513 4.935826 4.283084 2.484099 22 H 3.851256 3.393014 4.291279 4.934624 4.279748 21 22 21 H 0.000000 22 H 2.444627 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6146310 0.6227324 0.4556301 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.4391289662 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.44D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004218 0.029655 -0.011082 Rot= 0.999980 -0.005478 -0.000423 -0.003021 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.888931789 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002131765 -0.000114005 -0.004692794 2 6 -0.003688056 -0.001473117 0.006000714 3 7 -0.001684762 0.000727897 0.005113364 4 6 0.001978441 -0.000060273 -0.004297920 5 8 0.000708022 0.000334374 0.000351488 6 6 -0.000080644 0.000165330 0.000196375 7 6 -0.000159243 -0.000076179 0.000082619 8 6 0.000064488 -0.000243920 -0.000794149 9 8 0.000938590 -0.000411651 0.000570428 10 1 0.000056031 0.000278254 -0.000079688 11 1 -0.000065991 -0.000293927 -0.000131662 12 1 0.000056614 -0.000295201 -0.000008977 13 1 0.000000859 0.000293653 -0.000188152 14 6 0.000065010 0.000258306 -0.000074325 15 6 -0.000360135 -0.000043836 0.000027944 16 6 0.000136054 -0.000185757 -0.000082162 17 6 0.000324053 0.000965840 -0.001465983 18 1 -0.000221129 -0.000279009 -0.000240034 19 1 0.000032550 0.000019198 0.000033700 20 1 -0.000004183 0.000015436 -0.000043727 21 1 0.000056596 0.000012864 0.000054136 22 1 -0.000284931 0.000405722 -0.000331195 ------------------------------------------------------------------- Cartesian Forces: Max 0.006000714 RMS 0.001443877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004505449 RMS 0.000762125 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00053 0.00547 0.00821 0.01811 0.01940 Eigenvalues --- 0.02038 0.02191 0.02233 0.02272 0.02286 Eigenvalues --- 0.02586 0.02756 0.02769 0.03555 0.03711 Eigenvalues --- 0.04794 0.05081 0.05557 0.08355 0.08631 Eigenvalues --- 0.08952 0.10391 0.14820 0.15050 0.15501 Eigenvalues --- 0.15885 0.15977 0.19336 0.19875 0.20939 Eigenvalues --- 0.21834 0.22158 0.23786 0.25481 0.26869 Eigenvalues --- 0.28872 0.29357 0.30815 0.31664 0.34615 Eigenvalues --- 0.34679 0.34738 0.34743 0.35579 0.35605 Eigenvalues --- 0.35615 0.35799 0.36003 0.37086 0.40313 Eigenvalues --- 0.42790 0.46208 0.46875 0.47138 0.48417 Eigenvalues --- 0.53405 0.65282 0.95620 1.006241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.23514123D-04 EMin= 5.31548635D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04842670 RMS(Int)= 0.00084120 Iteration 2 RMS(Cart)= 0.00150879 RMS(Int)= 0.00014981 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00014981 Iteration 1 RMS(Cart)= 0.00002769 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001618 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00001488 Iteration 4 RMS(Cart)= 0.00000552 RMS(Int)= 0.00001617 Iteration 5 RMS(Cart)= 0.00000323 RMS(Int)= 0.00001698 Iteration 6 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001747 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001777 Iteration 8 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64538 0.00061 0.00000 0.00228 0.00231 2.64770 R2 2.62574 0.00009 0.00000 0.00006 0.00006 2.62580 R3 2.03391 -0.00053 0.00000 -0.00176 -0.00176 2.03214 R4 2.72425 0.00198 0.00000 0.00520 0.00520 2.72945 R5 2.64576 0.00073 0.00000 0.00200 0.00204 2.64780 R6 2.67396 0.00075 0.00000 0.00295 0.00304 2.67700 R7 2.67690 0.00100 0.00000 0.00127 0.00137 2.67827 R8 2.27755 0.00007 0.00000 0.00006 0.00006 2.27761 R9 2.86529 -0.00017 0.00000 -0.00062 -0.00065 2.86465 R10 2.87420 -0.00019 0.00000 -0.00195 -0.00207 2.87214 R11 2.06070 -0.00006 0.00000 -0.00021 -0.00021 2.06049 R12 2.06267 -0.00004 0.00000 -0.00021 -0.00021 2.06246 R13 2.86586 -0.00023 0.00000 -0.00118 -0.00121 2.86465 R14 2.06290 -0.00005 0.00000 -0.00019 -0.00019 2.06270 R15 2.06022 -0.00001 0.00000 0.00006 0.00006 2.06027 R16 2.27668 0.00001 0.00000 0.00052 0.00052 2.27720 R17 2.62400 -0.00008 0.00000 -0.00034 -0.00037 2.62362 R18 2.04753 -0.00005 0.00000 -0.00000 -0.00000 2.04752 R19 2.62442 -0.00010 0.00000 -0.00067 -0.00071 2.62372 R20 2.04713 0.00002 0.00000 -0.00005 -0.00005 2.04707 R21 2.62562 0.00001 0.00000 0.00015 0.00015 2.62577 R22 2.04745 -0.00000 0.00000 0.00011 0.00011 2.04756 R23 2.03402 -0.00040 0.00000 -0.00171 -0.00171 2.03231 A1 2.09564 0.00013 0.00000 0.00062 0.00068 2.09633 A2 2.09956 0.00010 0.00000 0.00069 0.00066 2.10022 A3 2.08798 -0.00023 0.00000 -0.00131 -0.00134 2.08663 A4 2.09796 0.00082 0.00000 0.00568 0.00525 2.10322 A5 2.07757 -0.00061 0.00000 -0.00269 -0.00297 2.07460 A6 2.10426 -0.00002 0.00000 0.00093 0.00050 2.10476 A7 2.17293 -0.00019 0.00000 0.00392 0.00301 2.17595 A8 2.16787 0.00084 0.00000 0.00860 0.00771 2.17559 A9 1.92945 -0.00034 0.00000 -0.00143 -0.00204 1.92742 A10 2.19935 0.00094 0.00000 0.00605 0.00600 2.20535 A11 1.90678 0.00007 0.00000 0.00088 0.00097 1.90775 A12 2.17693 -0.00101 0.00000 -0.00686 -0.00691 2.17002 A13 1.83967 0.00010 0.00000 0.00021 0.00009 1.83977 A14 1.89161 0.00011 0.00000 -0.00067 -0.00063 1.89098 A15 1.88527 -0.00020 0.00000 -0.00106 -0.00104 1.88423 A16 1.99970 -0.00055 0.00000 -0.00465 -0.00461 1.99509 A17 1.97454 0.00053 0.00000 0.00576 0.00578 1.98032 A18 1.86886 0.00000 0.00000 0.00029 0.00028 1.86914 A19 1.83845 0.00034 0.00000 0.00116 0.00104 1.83949 A20 1.98492 -0.00058 0.00000 -0.00447 -0.00445 1.98047 A21 1.98978 0.00045 0.00000 0.00522 0.00525 1.99504 A22 1.88638 0.00004 0.00000 -0.00107 -0.00104 1.88534 A23 1.89114 -0.00032 0.00000 -0.00113 -0.00110 1.89005 A24 1.86908 0.00006 0.00000 0.00010 0.00009 1.86917 A25 1.90470 -0.00010 0.00000 0.00186 0.00195 1.90665 A26 2.20100 0.00138 0.00000 0.00562 0.00557 2.20657 A27 2.17748 -0.00128 0.00000 -0.00747 -0.00752 2.16996 A28 2.11029 0.00029 0.00000 0.00233 0.00232 2.11260 A29 2.07445 -0.00021 0.00000 -0.00261 -0.00261 2.07184 A30 2.09842 -0.00008 0.00000 0.00030 0.00031 2.09873 A31 2.07646 -0.00021 0.00000 -0.00255 -0.00261 2.07385 A32 2.10333 0.00012 0.00000 0.00147 0.00149 2.10482 A33 2.10338 0.00010 0.00000 0.00112 0.00114 2.10452 A34 2.11102 0.00022 0.00000 0.00190 0.00189 2.11290 A35 2.09816 -0.00006 0.00000 0.00034 0.00034 2.09850 A36 2.07400 -0.00016 0.00000 -0.00222 -0.00222 2.07178 A37 2.09482 0.00021 0.00000 0.00112 0.00119 2.09601 A38 2.09950 0.00002 0.00000 0.00069 0.00066 2.10016 A39 2.08874 -0.00023 0.00000 -0.00174 -0.00178 2.08696 D1 3.09071 0.00128 0.00000 0.02809 0.02809 3.11880 D2 0.03704 -0.00119 0.00000 -0.02270 -0.02265 0.01439 D3 -0.05191 0.00134 0.00000 0.03120 0.03119 -0.02072 D4 -3.10558 -0.00113 0.00000 -0.01959 -0.01955 -3.12513 D5 -0.01806 0.00043 0.00000 0.00940 0.00940 -0.00866 D6 3.13058 0.00030 0.00000 0.00611 0.00611 3.13669 D7 3.12455 0.00037 0.00000 0.00630 0.00633 3.13088 D8 -0.00999 0.00024 0.00000 0.00302 0.00304 -0.00696 D9 3.03687 -0.00451 0.00000 0.00000 0.00000 3.03687 D10 -0.29323 -0.00229 0.00000 0.08005 0.08019 -0.21304 D11 -0.19400 -0.00203 0.00000 0.05140 0.05145 -0.14255 D12 2.75908 0.00018 0.00000 0.13144 0.13164 2.89072 D13 -0.03497 0.00120 0.00000 0.02268 0.02262 -0.01235 D14 3.12315 0.00107 0.00000 0.01766 0.01758 3.14073 D15 -3.08832 -0.00132 0.00000 -0.02854 -0.02841 -3.11672 D16 0.06981 -0.00145 0.00000 -0.03356 -0.03345 0.03636 D17 -0.13782 0.00116 0.00000 0.04209 0.04194 -0.09588 D18 3.02057 0.00114 0.00000 0.03755 0.03736 3.05793 D19 -3.11315 -0.00091 0.00000 -0.02939 -0.02928 3.14076 D20 0.04524 -0.00093 0.00000 -0.03393 -0.03386 0.01138 D21 -3.06932 -0.00101 0.00000 -0.03651 -0.03654 -3.10586 D22 0.07449 -0.00107 0.00000 -0.03676 -0.03677 0.03772 D23 -0.09342 0.00093 0.00000 0.03419 0.03413 -0.05929 D24 3.05039 0.00087 0.00000 0.03394 0.03390 3.08429 D25 0.02034 0.00055 0.00000 0.01973 0.01971 0.04006 D26 2.16887 0.00002 0.00000 0.01398 0.01396 2.18284 D27 -2.09514 -0.00003 0.00000 0.01342 0.01342 -2.08172 D28 -3.10471 0.00051 0.00000 0.01512 0.01509 -3.08962 D29 -0.95619 -0.00003 0.00000 0.00936 0.00934 -0.94684 D30 1.06299 -0.00007 0.00000 0.00880 0.00880 1.07179 D31 -0.07226 -0.00004 0.00000 0.00039 0.00040 -0.07186 D32 1.99019 -0.00009 0.00000 -0.00262 -0.00262 1.98757 D33 -2.14322 -0.00011 0.00000 -0.00189 -0.00187 -2.14510 D34 -2.15019 0.00007 0.00000 0.00372 0.00373 -2.14646 D35 -0.08775 0.00001 0.00000 0.00071 0.00071 -0.08704 D36 2.06203 -0.00001 0.00000 0.00144 0.00146 2.06348 D37 1.98400 0.00007 0.00000 0.00232 0.00232 1.98632 D38 -2.23674 0.00001 0.00000 -0.00068 -0.00070 -2.23744 D39 -0.08697 -0.00001 0.00000 0.00005 0.00004 -0.08692 D40 0.10218 -0.00052 0.00000 -0.02032 -0.02032 0.08187 D41 -3.04159 -0.00046 0.00000 -0.02005 -0.02007 -3.06166 D42 -2.02539 -0.00005 0.00000 -0.01514 -0.01512 -2.04051 D43 1.11402 0.00001 0.00000 -0.01487 -0.01487 1.09915 D44 2.23802 0.00003 0.00000 -0.01410 -0.01410 2.22392 D45 -0.90575 0.00009 0.00000 -0.01384 -0.01386 -0.91961 D46 -0.00346 0.00031 0.00000 0.00409 0.00408 0.00061 D47 -3.13823 -0.00008 0.00000 -0.00131 -0.00132 -3.13955 D48 3.13099 0.00044 0.00000 0.00740 0.00741 3.13839 D49 -0.00378 0.00005 0.00000 0.00200 0.00201 -0.00177 D50 0.00555 -0.00029 0.00000 -0.00408 -0.00408 0.00147 D51 -3.13148 -0.00043 0.00000 -0.00716 -0.00715 -3.13864 D52 3.14032 0.00009 0.00000 0.00132 0.00131 -3.14156 D53 0.00328 -0.00005 0.00000 -0.00176 -0.00176 0.00152 D54 0.01389 -0.00046 0.00000 -0.00940 -0.00938 0.00451 D55 3.13905 -0.00033 0.00000 -0.00438 -0.00435 3.13470 D56 -3.13220 -0.00032 0.00000 -0.00635 -0.00635 -3.13855 D57 -0.00704 -0.00019 0.00000 -0.00133 -0.00132 -0.00836 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.172192 0.001800 NO RMS Displacement 0.048305 0.001200 NO Predicted change in Energy=-2.204883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550438 -1.196434 0.889359 2 6 0 0.022046 0.002787 1.333444 3 7 0 1.284090 -0.003189 2.035869 4 6 0 2.000276 1.158400 2.416095 5 8 0 1.718055 2.295872 2.134734 6 6 0 3.211635 0.755199 3.233415 7 6 0 3.191872 -0.764268 3.262225 8 6 0 1.914969 -1.163715 2.549527 9 8 0 1.520081 -2.297600 2.447061 10 1 0 4.030718 -1.220096 2.733070 11 1 0 3.173330 -1.193927 4.264070 12 1 0 4.098836 1.183801 2.766436 13 1 0 3.117634 1.209836 4.221159 14 6 0 -1.777948 -1.183797 0.238356 15 6 0 -2.462793 0.004834 0.024602 16 6 0 -1.899554 1.191882 0.473338 17 6 0 -0.672051 1.201850 1.124369 18 1 0 -0.254871 2.135846 1.456344 19 1 0 -2.415535 2.132419 0.321113 20 1 0 -3.420248 0.006094 -0.482096 21 1 0 -2.197557 -2.123859 -0.099561 22 1 0 -0.045344 -2.131936 1.050986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401100 0.000000 3 N 2.470589 1.444365 0.000000 4 C 3.792402 2.533963 1.416610 0.000000 5 O 4.346633 2.962558 2.341747 1.205262 0.000000 6 C 4.843209 3.788073 2.392635 1.515907 2.410717 7 C 4.452207 3.788980 2.392242 2.415054 3.578802 8 C 2.972450 2.534313 1.417277 2.327509 3.489924 9 O 2.815325 2.962437 2.342881 3.489338 4.608332 10 H 4.938302 4.418580 3.083978 3.143312 4.250700 11 H 5.025449 4.466687 3.154674 3.213177 4.339423 12 H 5.550198 4.479786 3.140935 2.127755 2.702567 13 H 5.508701 4.402106 3.099808 2.123533 2.737055 14 C 1.389512 2.418094 3.741786 4.950092 5.284542 15 C 2.418254 2.808469 4.252574 5.193163 5.213540 16 C 2.774390 2.417907 3.742363 4.357075 4.131117 17 C 2.412838 1.401155 2.471727 2.968463 2.816083 18 H 3.393070 2.154467 2.698095 2.638600 2.092428 19 H 3.857817 3.391451 4.603089 4.983678 4.516912 20 H 3.400407 3.891732 5.335824 6.253750 6.204275 21 H 2.133325 3.391572 4.602082 5.892669 6.313328 22 H 1.075364 2.154383 2.696099 4.107846 4.887696 6 7 8 9 10 6 C 0.000000 7 C 1.519869 0.000000 8 C 2.414804 1.515908 0.000000 9 O 3.577610 2.410494 1.205043 0.000000 10 H 2.196141 1.091535 2.124444 2.747019 0.000000 11 H 2.205178 1.090250 2.126980 2.693111 1.754925 12 H 1.090364 2.205304 3.213590 4.344207 2.405093 13 H 1.091407 2.195940 3.142373 4.242842 2.992106 14 C 6.134006 5.832572 4.356553 4.122613 6.321829 15 C 6.561910 6.561170 5.187056 5.199308 7.141564 16 C 5.825202 6.125931 4.940646 5.269342 6.789120 17 C 4.441913 4.833833 3.784131 4.336024 5.528994 18 H 4.132896 4.853029 4.097603 4.877234 5.590943 19 H 6.484079 6.963041 5.880781 6.295537 7.655786 20 H 7.638589 7.637638 6.246897 6.188199 8.207175 21 H 6.975462 6.495847 4.985219 4.509579 6.901594 22 H 4.868928 4.152067 2.650642 2.104050 4.502793 11 12 13 14 15 11 H 0.000000 12 H 2.958557 0.000000 13 H 2.404791 1.754894 0.000000 14 C 6.381351 6.821533 6.749735 0.000000 15 C 7.153741 7.208509 7.085499 1.388361 0.000000 16 C 6.767266 6.421764 6.262481 2.390366 1.388411 17 C 5.512207 5.045599 4.894067 2.774768 2.418490 18 H 5.542858 4.645158 4.458193 3.850102 3.386151 19 H 7.605715 7.022572 6.832092 3.377965 2.148667 20 H 8.212272 8.275057 8.143310 2.152217 1.083265 21 H 6.982298 7.668059 7.617966 1.083502 2.148744 22 H 4.643666 5.577734 5.587653 2.135709 3.385752 16 17 18 19 20 16 C 0.000000 17 C 1.389498 0.000000 18 H 2.135967 1.075451 0.000000 19 H 1.083521 2.133287 2.440744 0.000000 20 H 2.152081 3.400463 4.279369 2.485126 0.000000 21 H 3.378040 3.858175 4.933554 4.282567 2.485559 22 H 3.849615 3.392975 4.292107 4.933076 4.279192 21 22 21 H 0.000000 22 H 2.440460 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143470 0.6200736 0.4523729 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5756090057 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.33D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003570 0.026493 0.016643 Rot= 0.999978 -0.005655 0.000457 -0.003425 Ang= -0.76 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889155678 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568440 0.000432450 -0.002322497 2 6 -0.001473349 -0.000505633 0.002355645 3 7 -0.001478979 0.000315209 0.003174961 4 6 0.001500333 0.000139592 -0.002865823 5 8 -0.000243179 -0.000070960 0.000005323 6 6 0.000031329 -0.000045854 -0.000000378 7 6 0.000027022 0.000078951 0.000034551 8 6 -0.000125958 -0.000302723 -0.000155841 9 8 -0.000319568 0.000109479 -0.000267223 10 1 -0.000022237 -0.000029514 -0.000010681 11 1 -0.000000571 0.000002454 -0.000009819 12 1 -0.000000695 0.000014364 0.000017369 13 1 -0.000004183 0.000037946 0.000005169 14 6 0.000014987 -0.000123854 0.000010026 15 6 0.000033862 -0.000004828 0.000016033 16 6 0.000019868 0.000116503 0.000040097 17 6 0.000153833 -0.000079033 -0.000176118 18 1 0.000103417 0.000076938 0.000105380 19 1 -0.000000249 -0.000012016 -0.000017801 20 1 0.000004832 -0.000017532 -0.000009712 21 1 -0.000025866 0.000013385 0.000006768 22 1 0.000236911 -0.000145323 0.000064571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174961 RMS 0.000773303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695753 RMS 0.000419534 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-2.20D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.1548D+00 6.4190D-01 Trust test= 1.02D+00 RLast= 2.14D-01 DXMaxT set to 6.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00522 0.00784 0.01775 0.01943 Eigenvalues --- 0.02015 0.02200 0.02233 0.02243 0.02287 Eigenvalues --- 0.02586 0.02756 0.02767 0.03553 0.03714 Eigenvalues --- 0.04796 0.05072 0.05554 0.08362 0.08639 Eigenvalues --- 0.08952 0.10395 0.14845 0.15050 0.15525 Eigenvalues --- 0.15889 0.15978 0.19459 0.19905 0.20984 Eigenvalues --- 0.21848 0.22197 0.23788 0.25514 0.26992 Eigenvalues --- 0.28871 0.29507 0.30879 0.31685 0.34619 Eigenvalues --- 0.34681 0.34738 0.34744 0.35580 0.35606 Eigenvalues --- 0.35615 0.35803 0.36005 0.37120 0.40603 Eigenvalues --- 0.42787 0.46222 0.46925 0.47191 0.48453 Eigenvalues --- 0.56130 0.65716 0.95622 1.006271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29574963D-05 EMin= 5.28610578D-04 Quartic linear search produced a step of 0.05769. Iteration 1 RMS(Cart)= 0.00694470 RMS(Int)= 0.00002403 Iteration 2 RMS(Cart)= 0.00003729 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64770 -0.00034 0.00013 -0.00039 -0.00025 2.64744 R2 2.62580 -0.00003 0.00000 0.00003 0.00003 2.62583 R3 2.03214 0.00025 -0.00010 0.00035 0.00025 2.03239 R4 2.72945 -0.00059 0.00030 -0.00054 -0.00024 2.72921 R5 2.64780 -0.00021 0.00012 -0.00023 -0.00011 2.64769 R6 2.67700 -0.00027 0.00018 -0.00058 -0.00039 2.67661 R7 2.67827 -0.00045 0.00008 -0.00084 -0.00075 2.67751 R8 2.27761 -0.00001 0.00000 -0.00000 0.00000 2.27762 R9 2.86465 0.00011 -0.00004 0.00021 0.00018 2.86482 R10 2.87214 0.00027 -0.00012 0.00050 0.00037 2.87250 R11 2.06049 -0.00000 -0.00001 0.00008 0.00007 2.06056 R12 2.06246 0.00002 -0.00001 -0.00000 -0.00001 2.06245 R13 2.86465 0.00009 -0.00007 0.00036 0.00028 2.86493 R14 2.06270 0.00000 -0.00001 -0.00005 -0.00006 2.06264 R15 2.06027 -0.00001 0.00000 0.00008 0.00008 2.06036 R16 2.27720 0.00002 0.00003 0.00009 0.00012 2.27732 R17 2.62362 0.00013 -0.00002 0.00012 0.00009 2.62371 R18 2.04752 -0.00000 -0.00000 -0.00001 -0.00001 2.04751 R19 2.62372 0.00016 -0.00004 0.00022 0.00018 2.62390 R20 2.04707 0.00000 -0.00000 0.00003 0.00003 2.04710 R21 2.62577 -0.00003 0.00001 -0.00002 -0.00002 2.62576 R22 2.04756 -0.00001 0.00001 -0.00003 -0.00002 2.04753 R23 2.03231 0.00014 -0.00010 0.00023 0.00013 2.03244 A1 2.09633 -0.00014 0.00004 -0.00044 -0.00039 2.09593 A2 2.10022 -0.00007 0.00004 -0.00063 -0.00059 2.09963 A3 2.08663 0.00021 -0.00008 0.00107 0.00099 2.08762 A4 2.10322 -0.00061 0.00030 -0.00092 -0.00065 2.10257 A5 2.07460 0.00044 -0.00017 0.00097 0.00078 2.07538 A6 2.10476 0.00021 0.00003 0.00004 0.00004 2.10480 A7 2.17595 0.00027 0.00017 0.00069 0.00079 2.17674 A8 2.17559 -0.00075 0.00044 -0.00143 -0.00106 2.17453 A9 1.92742 0.00058 -0.00012 0.00138 0.00121 1.92863 A10 2.20535 -0.00009 0.00035 -0.00036 -0.00002 2.20533 A11 1.90775 -0.00030 0.00006 -0.00066 -0.00060 1.90715 A12 2.17002 0.00039 -0.00040 0.00104 0.00064 2.17066 A13 1.83977 -0.00002 0.00001 0.00023 0.00022 1.83999 A14 1.89098 0.00001 -0.00004 -0.00027 -0.00031 1.89068 A15 1.88423 -0.00001 -0.00006 0.00028 0.00022 1.88446 A16 1.99509 -0.00010 -0.00027 -0.00068 -0.00094 1.99415 A17 1.98032 0.00014 0.00033 0.00066 0.00100 1.98132 A18 1.86914 -0.00002 0.00002 -0.00020 -0.00019 1.86895 A19 1.83949 0.00001 0.00006 0.00018 0.00023 1.83972 A20 1.98047 -0.00013 -0.00026 0.00094 0.00068 1.98115 A21 1.99504 0.00015 0.00030 -0.00088 -0.00057 1.99446 A22 1.88534 -0.00001 -0.00006 0.00011 0.00005 1.88539 A23 1.89005 -0.00002 -0.00006 -0.00022 -0.00027 1.88977 A24 1.86917 -0.00000 0.00001 -0.00012 -0.00012 1.86905 A25 1.90665 -0.00025 0.00011 -0.00048 -0.00037 1.90628 A26 2.20657 -0.00036 0.00032 -0.00077 -0.00045 2.20612 A27 2.16996 0.00061 -0.00043 0.00125 0.00082 2.17078 A28 2.11260 -0.00011 0.00013 -0.00026 -0.00013 2.11247 A29 2.07184 0.00008 -0.00015 0.00045 0.00030 2.07214 A30 2.09873 0.00003 0.00002 -0.00018 -0.00016 2.09857 A31 2.07385 0.00010 -0.00015 0.00049 0.00034 2.07419 A32 2.10482 -0.00007 0.00009 -0.00034 -0.00025 2.10457 A33 2.10452 -0.00003 0.00007 -0.00015 -0.00009 2.10443 A34 2.11290 -0.00009 0.00011 -0.00029 -0.00019 2.11272 A35 2.09850 0.00003 0.00002 -0.00013 -0.00011 2.09839 A36 2.07178 0.00006 -0.00013 0.00043 0.00030 2.07208 A37 2.09601 -0.00019 0.00007 -0.00045 -0.00038 2.09563 A38 2.10016 0.00001 0.00004 -0.00039 -0.00036 2.09980 A39 2.08696 0.00018 -0.00010 0.00085 0.00075 2.08771 D1 3.11880 0.00056 0.00162 0.00126 0.00288 3.12168 D2 0.01439 -0.00050 -0.00131 -0.00165 -0.00295 0.01144 D3 -0.02072 0.00062 0.00180 0.00044 0.00224 -0.01848 D4 -3.12513 -0.00044 -0.00113 -0.00247 -0.00360 -3.12873 D5 -0.00866 0.00021 0.00054 0.00103 0.00158 -0.00708 D6 3.13669 0.00014 0.00035 0.00046 0.00082 3.13751 D7 3.13088 0.00016 0.00036 0.00185 0.00221 3.13309 D8 -0.00696 0.00009 0.00018 0.00128 0.00145 -0.00551 D9 3.03687 -0.00270 0.00000 0.00000 -0.00000 3.03687 D10 -0.21304 -0.00146 0.00463 0.00818 0.01281 -0.20023 D11 -0.14255 -0.00161 0.00297 0.00298 0.00595 -0.13660 D12 2.89072 -0.00037 0.00759 0.01116 0.01876 2.90949 D13 -0.01235 0.00049 0.00131 0.00125 0.00255 -0.00980 D14 3.14073 0.00041 0.00101 0.00003 0.00104 -3.14141 D15 -3.11672 -0.00055 -0.00164 -0.00164 -0.00328 -3.12000 D16 0.03636 -0.00064 -0.00193 -0.00286 -0.00479 0.03157 D17 -0.09588 0.00070 0.00242 0.00920 0.01162 -0.08426 D18 3.05793 0.00057 0.00216 0.00740 0.00955 3.06748 D19 3.14076 -0.00032 -0.00169 0.00217 0.00049 3.14124 D20 0.01138 -0.00044 -0.00195 0.00037 -0.00158 0.00980 D21 -3.10586 -0.00064 -0.00211 -0.00298 -0.00508 -3.11094 D22 0.03772 -0.00068 -0.00212 -0.00370 -0.00581 0.03190 D23 -0.05929 0.00045 0.00197 0.00419 0.00616 -0.05313 D24 3.08429 0.00040 0.00196 0.00347 0.00542 3.08971 D25 0.04006 0.00026 0.00114 -0.00466 -0.00352 0.03654 D26 2.18284 0.00013 0.00081 -0.00547 -0.00467 2.17817 D27 -2.08172 0.00011 0.00077 -0.00571 -0.00493 -2.08665 D28 -3.08962 0.00014 0.00087 -0.00640 -0.00553 -3.09515 D29 -0.94684 0.00001 0.00054 -0.00722 -0.00668 -0.95352 D30 1.07179 -0.00001 0.00051 -0.00746 -0.00695 1.06484 D31 -0.07186 0.00000 0.00002 0.00682 0.00684 -0.06501 D32 1.98757 -0.00008 -0.00015 0.00758 0.00742 1.99499 D33 -2.14510 -0.00007 -0.00011 0.00746 0.00735 -2.13774 D34 -2.14646 0.00007 0.00022 0.00739 0.00760 -2.13886 D35 -0.08704 -0.00001 0.00004 0.00814 0.00818 -0.07886 D36 2.06348 -0.00000 0.00008 0.00802 0.00811 2.07159 D37 1.98632 0.00006 0.00013 0.00767 0.00780 1.99412 D38 -2.23744 -0.00002 -0.00004 0.00842 0.00838 -2.22907 D39 -0.08692 -0.00001 0.00000 0.00830 0.00831 -0.07861 D40 0.08187 -0.00028 -0.00117 -0.00695 -0.00813 0.07374 D41 -3.06166 -0.00024 -0.00116 -0.00626 -0.00741 -3.06908 D42 -2.04051 -0.00012 -0.00087 -0.00821 -0.00908 -2.04959 D43 1.09915 -0.00008 -0.00086 -0.00751 -0.00837 1.09078 D44 2.22392 -0.00010 -0.00081 -0.00801 -0.00882 2.21509 D45 -0.91961 -0.00006 -0.00080 -0.00731 -0.00811 -0.92772 D46 0.00061 0.00010 0.00024 0.00003 0.00026 0.00087 D47 -3.13955 -0.00004 -0.00008 -0.00044 -0.00052 -3.14007 D48 3.13839 0.00017 0.00043 0.00061 0.00103 3.13942 D49 -0.00177 0.00003 0.00012 0.00014 0.00026 -0.00152 D50 0.00147 -0.00011 -0.00024 -0.00043 -0.00067 0.00080 D51 -3.13864 -0.00017 -0.00041 -0.00082 -0.00123 -3.13987 D52 -3.14156 0.00003 0.00008 0.00003 0.00011 -3.14145 D53 0.00152 -0.00003 -0.00010 -0.00035 -0.00045 0.00107 D54 0.00451 -0.00019 -0.00054 -0.00022 -0.00076 0.00375 D55 3.13470 -0.00011 -0.00025 0.00098 0.00074 3.13543 D56 -3.13855 -0.00013 -0.00037 0.00016 -0.00021 -3.13876 D57 -0.00836 -0.00005 -0.00008 0.00136 0.00129 -0.00707 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.032101 0.001800 NO RMS Displacement 0.006948 0.001200 NO Predicted change in Energy=-7.098338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553006 -1.196437 0.897274 2 6 0 0.018072 0.003618 1.340496 3 7 0 1.279192 -0.001544 2.044321 4 6 0 1.995496 1.159678 2.424671 5 8 0 1.708041 2.297890 2.151721 6 6 0 3.212918 0.754535 3.232136 7 6 0 3.193037 -0.765167 3.258596 8 6 0 1.915528 -1.163760 2.546190 9 8 0 1.523621 -2.297978 2.435548 10 1 0 4.031484 -1.220904 2.728796 11 1 0 3.174687 -1.195821 4.260065 12 1 0 4.096688 1.182790 2.758296 13 1 0 3.127504 1.208542 4.220941 14 6 0 -1.778144 -1.184559 0.241769 15 6 0 -2.460519 0.004318 0.021276 16 6 0 -1.897372 1.192513 0.467378 17 6 0 -0.672461 1.203219 1.123244 18 1 0 -0.254796 2.137507 1.454014 19 1 0 -2.411257 2.133114 0.308684 20 1 0 -3.415907 0.004912 -0.489337 21 1 0 -2.197685 -2.125059 -0.094993 22 1 0 -0.047918 -2.131408 1.062829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400967 0.000000 3 N 2.469906 1.444236 0.000000 4 C 3.791977 2.534190 1.416402 0.000000 5 O 4.346987 2.962729 2.341547 1.205263 0.000000 6 C 4.841493 3.788036 2.392040 1.516000 2.411203 7 C 4.449121 3.788211 2.391734 2.415484 3.579484 8 C 2.968780 2.533142 1.416878 2.327988 3.490226 9 O 2.809281 2.960263 2.342310 3.489724 4.608315 10 H 4.936863 4.419762 3.087144 3.147206 4.255974 11 H 5.020365 4.463939 3.150987 3.210535 4.336148 12 H 5.544708 4.476127 3.138582 2.127639 2.704999 13 H 5.511519 4.406514 3.101328 2.123773 2.735549 14 C 1.389529 2.417718 3.741126 4.949836 5.284776 15 C 2.418221 2.807803 4.251845 5.192999 5.213076 16 C 2.774746 2.417588 3.742069 4.357350 4.130117 17 C 2.413230 1.401098 2.471595 2.968771 2.814757 18 H 3.393240 2.154258 2.697614 2.638587 2.089317 19 H 3.858166 3.391317 4.603109 4.984421 4.515811 20 H 3.400314 3.891081 5.335112 6.253657 6.203852 21 H 2.133518 3.391382 4.601592 5.892450 6.313865 22 H 1.075496 2.154017 2.694599 4.106264 4.887510 6 7 8 9 10 6 C 0.000000 7 C 1.520062 0.000000 8 C 2.415284 1.516057 0.000000 9 O 3.578562 2.411196 1.205107 0.000000 10 H 2.196761 1.091502 2.124589 2.745079 0.000000 11 H 2.204991 1.090293 2.126941 2.696225 1.754855 12 H 1.090403 2.204864 3.210724 4.340575 2.404759 13 H 1.091399 2.196800 3.146664 4.249206 2.990967 14 C 6.132950 5.830075 4.353619 4.117526 6.319683 15 C 6.562037 6.560110 5.185498 5.196407 7.139883 16 C 5.826729 6.126636 4.940819 5.268815 6.788956 17 C 4.443524 4.834909 3.784845 4.336276 5.530032 18 H 4.135139 4.854852 4.098966 4.878494 5.592512 19 H 6.486786 6.964921 5.881912 6.296141 7.656062 20 H 7.638889 7.636634 6.245353 6.185240 8.205037 21 H 6.973985 6.492746 4.981813 4.503516 6.898827 22 H 4.864936 4.146299 2.644205 2.093284 4.499553 11 12 13 14 15 11 H 0.000000 12 H 2.960268 0.000000 13 H 2.405144 1.754797 0.000000 14 C 6.377881 6.815490 6.754711 0.000000 15 C 7.152847 7.202572 7.093190 1.388410 0.000000 16 C 6.768633 6.416943 6.272070 2.390730 1.388506 17 C 5.513219 5.041685 4.902600 2.775071 2.418439 18 H 5.544939 4.641988 4.467529 3.850487 3.386510 19 H 7.609073 7.018338 6.843863 3.378204 2.148674 20 H 8.211852 8.268834 8.151790 2.152122 1.083279 21 H 6.977993 7.661739 7.622192 1.083495 2.148685 22 H 4.634957 5.571021 5.586791 2.136433 3.386267 16 17 18 19 20 16 C 0.000000 17 C 1.389490 0.000000 18 H 2.136474 1.075522 0.000000 19 H 1.083509 2.133454 2.441746 0.000000 20 H 2.152127 3.400420 4.279860 2.485035 0.000000 21 H 3.378273 3.858476 4.933934 4.282592 2.485226 22 H 3.850129 3.393145 4.291790 4.933584 4.279771 21 22 21 H 0.000000 22 H 2.441739 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143858 0.6204817 0.4523682 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6528742116 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.31D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.001169 0.007064 0.002386 Rot= 0.999999 -0.001241 0.000126 -0.000693 Ang= -0.16 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889163218 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280355 0.000291532 -0.002286456 2 6 -0.001137557 -0.000344590 0.002004020 3 7 -0.001503827 0.000184144 0.002664806 4 6 0.001318173 0.000002267 -0.002482147 5 8 -0.000061097 -0.000045730 0.000020858 6 6 0.000044318 -0.000036946 -0.000014730 7 6 0.000004111 0.000026098 0.000005642 8 6 -0.000030093 -0.000083715 0.000021812 9 8 0.000036855 0.000039984 -0.000007035 10 1 -0.000017029 -0.000007614 0.000006381 11 1 0.000005954 0.000009025 0.000008317 12 1 0.000007141 0.000023131 0.000010171 13 1 -0.000001495 -0.000006934 -0.000008001 14 6 0.000016083 -0.000033699 0.000008663 15 6 0.000017184 0.000014561 -0.000008799 16 6 0.000005259 0.000018281 0.000005786 17 6 0.000008608 -0.000057099 -0.000004392 18 1 0.000029284 0.000029758 0.000038832 19 1 -0.000000282 -0.000001469 0.000004180 20 1 0.000000577 -0.000005435 0.000001367 21 1 -0.000010551 0.000001335 0.000006198 22 1 -0.000011972 -0.000016885 0.000004527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664806 RMS 0.000670925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501306 RMS 0.000357111 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 30 out of 61 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= -7.54D-06 DEPred=-7.10D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 1.1548D+00 1.3940D-01 Trust test= 1.06D+00 RLast= 4.65D-02 DXMaxT set to 6.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00051 0.00474 0.00756 0.01779 0.01941 Eigenvalues --- 0.02084 0.02189 0.02233 0.02277 0.02305 Eigenvalues --- 0.02592 0.02756 0.02770 0.03560 0.03718 Eigenvalues --- 0.04798 0.05070 0.05550 0.08364 0.08642 Eigenvalues --- 0.08957 0.10405 0.14811 0.15044 0.15547 Eigenvalues --- 0.15895 0.15978 0.19498 0.19892 0.21008 Eigenvalues --- 0.21839 0.22201 0.23778 0.25515 0.26936 Eigenvalues --- 0.28878 0.29514 0.30874 0.31738 0.34624 Eigenvalues --- 0.34681 0.34739 0.34744 0.35579 0.35608 Eigenvalues --- 0.35616 0.35811 0.36007 0.37061 0.40615 Eigenvalues --- 0.42800 0.46173 0.46957 0.47212 0.48465 Eigenvalues --- 0.54787 0.70651 0.95624 1.006461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.60455411D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40086 -0.40086 Iteration 1 RMS(Cart)= 0.00207366 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64744 -0.00004 -0.00010 0.00006 -0.00004 2.64740 R2 2.62583 -0.00001 0.00001 -0.00005 -0.00003 2.62579 R3 2.03239 0.00001 0.00010 -0.00007 0.00003 2.03242 R4 2.72921 -0.00006 -0.00010 0.00007 -0.00003 2.72918 R5 2.64769 -0.00006 -0.00004 -0.00001 -0.00005 2.64764 R6 2.67661 -0.00008 -0.00016 0.00010 -0.00006 2.67655 R7 2.67751 0.00001 -0.00030 0.00029 -0.00001 2.67750 R8 2.27762 -0.00003 0.00000 -0.00004 -0.00004 2.27758 R9 2.86482 0.00004 0.00007 0.00003 0.00010 2.86493 R10 2.87250 0.00002 0.00015 -0.00018 -0.00004 2.87246 R11 2.06056 0.00001 0.00003 0.00004 0.00007 2.06064 R12 2.06245 -0.00001 -0.00001 -0.00008 -0.00008 2.06236 R13 2.86493 0.00003 0.00011 -0.00004 0.00007 2.86501 R14 2.06264 -0.00001 -0.00002 -0.00007 -0.00010 2.06255 R15 2.06036 0.00000 0.00003 0.00004 0.00007 2.06043 R16 2.27732 -0.00005 0.00005 -0.00008 -0.00003 2.27729 R17 2.62371 0.00002 0.00004 0.00001 0.00005 2.62376 R18 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R19 2.62390 0.00001 0.00007 -0.00007 0.00001 2.62390 R20 2.04710 -0.00000 0.00001 -0.00001 0.00000 2.04710 R21 2.62576 -0.00002 -0.00001 -0.00003 -0.00004 2.62572 R22 2.04753 -0.00000 -0.00001 0.00000 -0.00001 2.04753 R23 2.03244 0.00005 0.00005 0.00003 0.00008 2.03252 A1 2.09593 -0.00003 -0.00016 0.00011 -0.00005 2.09588 A2 2.09963 0.00003 -0.00024 0.00031 0.00008 2.09971 A3 2.08762 -0.00000 0.00039 -0.00042 -0.00003 2.08759 A4 2.10257 0.00009 -0.00026 0.00045 0.00019 2.10276 A5 2.07538 0.00006 0.00031 -0.00024 0.00007 2.07545 A6 2.10480 -0.00013 0.00002 -0.00028 -0.00027 2.10453 A7 2.17674 -0.00017 0.00032 -0.00070 -0.00039 2.17635 A8 2.17453 0.00015 -0.00042 0.00094 0.00050 2.17503 A9 1.92863 0.00009 0.00048 -0.00034 0.00014 1.92876 A10 2.20533 -0.00005 -0.00001 -0.00000 -0.00001 2.20532 A11 1.90715 -0.00002 -0.00024 0.00023 -0.00001 1.90714 A12 2.17066 0.00007 0.00026 -0.00023 0.00002 2.17068 A13 1.83999 -0.00001 0.00009 -0.00003 0.00005 1.84004 A14 1.89068 0.00001 -0.00012 -0.00004 -0.00016 1.89051 A15 1.88446 0.00000 0.00009 0.00003 0.00012 1.88457 A16 1.99415 -0.00009 -0.00038 0.00029 -0.00009 1.99406 A17 1.98132 0.00011 0.00040 -0.00021 0.00020 1.98152 A18 1.86895 -0.00001 -0.00008 -0.00004 -0.00011 1.86884 A19 1.83972 0.00003 0.00009 0.00008 0.00016 1.83988 A20 1.98115 -0.00012 0.00027 0.00026 0.00053 1.98169 A21 1.99446 0.00011 -0.00023 -0.00027 -0.00049 1.99397 A22 1.88539 -0.00001 0.00002 0.00001 0.00003 1.88542 A23 1.88977 -0.00001 -0.00011 -0.00004 -0.00015 1.88962 A24 1.86905 0.00000 -0.00005 -0.00003 -0.00008 1.86897 A25 1.90628 -0.00006 -0.00015 0.00014 -0.00001 1.90627 A26 2.20612 0.00005 -0.00018 0.00026 0.00009 2.20621 A27 2.17078 0.00002 0.00033 -0.00040 -0.00007 2.17070 A28 2.11247 -0.00001 -0.00005 0.00003 -0.00002 2.11245 A29 2.07214 0.00001 0.00012 -0.00002 0.00010 2.07224 A30 2.09857 0.00000 -0.00006 -0.00001 -0.00008 2.09849 A31 2.07419 0.00001 0.00014 -0.00007 0.00006 2.07425 A32 2.10457 -0.00001 -0.00010 0.00001 -0.00009 2.10447 A33 2.10443 -0.00000 -0.00003 0.00006 0.00003 2.10446 A34 2.11272 -0.00002 -0.00007 -0.00001 -0.00008 2.11264 A35 2.09839 0.00001 -0.00005 0.00007 0.00002 2.09841 A36 2.07208 0.00001 0.00012 -0.00006 0.00006 2.07213 A37 2.09563 -0.00001 -0.00015 0.00017 0.00002 2.09565 A38 2.09980 -0.00002 -0.00014 -0.00003 -0.00018 2.09963 A39 2.08771 0.00003 0.00030 -0.00014 0.00016 2.08787 D1 3.12168 0.00049 0.00116 -0.00106 0.00009 3.12178 D2 0.01144 -0.00043 -0.00118 0.00163 0.00044 0.01188 D3 -0.01848 0.00055 0.00090 -0.00059 0.00031 -0.01817 D4 -3.12873 -0.00036 -0.00144 0.00210 0.00066 -3.12807 D5 -0.00708 0.00018 0.00063 -0.00056 0.00007 -0.00701 D6 3.13751 0.00012 0.00033 -0.00012 0.00021 3.13772 D7 3.13309 0.00011 0.00089 -0.00103 -0.00015 3.13295 D8 -0.00551 0.00006 0.00058 -0.00059 -0.00000 -0.00551 D9 3.03687 -0.00250 -0.00000 0.00000 0.00000 3.03687 D10 -0.20023 -0.00144 0.00514 -0.00149 0.00364 -0.19659 D11 -0.13660 -0.00157 0.00239 -0.00274 -0.00035 -0.13695 D12 2.90949 -0.00051 0.00752 -0.00423 0.00329 2.91278 D13 -0.00980 0.00042 0.00102 -0.00161 -0.00058 -0.01038 D14 -3.14141 0.00036 0.00042 -0.00143 -0.00101 3.14077 D15 -3.12000 -0.00050 -0.00131 0.00107 -0.00024 -3.12024 D16 0.03157 -0.00056 -0.00192 0.00125 -0.00067 0.03090 D17 -0.08426 0.00063 0.00466 -0.00055 0.00411 -0.08015 D18 3.06748 0.00056 0.00383 -0.00016 0.00368 3.07116 D19 3.14124 -0.00031 0.00020 0.00069 0.00088 -3.14106 D20 0.00980 -0.00038 -0.00063 0.00109 0.00045 0.01025 D21 -3.11094 -0.00053 -0.00204 0.00111 -0.00093 -3.11187 D22 0.03190 -0.00058 -0.00233 0.00146 -0.00087 0.03103 D23 -0.05313 0.00038 0.00247 -0.00023 0.00224 -0.05089 D24 3.08971 0.00034 0.00217 0.00012 0.00230 3.09201 D25 0.03654 0.00022 -0.00141 -0.00149 -0.00290 0.03364 D26 2.17817 0.00010 -0.00187 -0.00119 -0.00306 2.17511 D27 -2.08665 0.00010 -0.00198 -0.00124 -0.00322 -2.08987 D28 -3.09515 0.00016 -0.00222 -0.00110 -0.00332 -3.09847 D29 -0.95352 0.00004 -0.00268 -0.00080 -0.00348 -0.95701 D30 1.06484 0.00003 -0.00278 -0.00086 -0.00364 1.06120 D31 -0.06501 0.00001 0.00274 0.00129 0.00404 -0.06097 D32 1.99499 -0.00006 0.00298 0.00150 0.00447 1.99946 D33 -2.13774 -0.00006 0.00295 0.00145 0.00439 -2.13335 D34 -2.13886 0.00006 0.00305 0.00121 0.00426 -2.13460 D35 -0.07886 -0.00000 0.00328 0.00141 0.00469 -0.07417 D36 2.07159 -0.00001 0.00325 0.00136 0.00461 2.07621 D37 1.99412 0.00006 0.00313 0.00119 0.00432 1.99844 D38 -2.22907 -0.00000 0.00336 0.00140 0.00475 -2.22431 D39 -0.07861 -0.00001 0.00333 0.00135 0.00468 -0.07394 D40 0.07374 -0.00023 -0.00326 -0.00070 -0.00396 0.06978 D41 -3.06908 -0.00019 -0.00297 -0.00104 -0.00401 -3.07309 D42 -2.04959 -0.00010 -0.00364 -0.00105 -0.00469 -2.05428 D43 1.09078 -0.00006 -0.00336 -0.00139 -0.00474 1.08603 D44 2.21509 -0.00009 -0.00354 -0.00099 -0.00453 2.21056 D45 -0.92772 -0.00005 -0.00325 -0.00133 -0.00458 -0.93231 D46 0.00087 0.00008 0.00010 -0.00054 -0.00044 0.00043 D47 -3.14007 -0.00003 -0.00021 0.00019 -0.00001 -3.14008 D48 3.13942 0.00014 0.00041 -0.00100 -0.00058 3.13884 D49 -0.00152 0.00003 0.00010 -0.00026 -0.00016 -0.00167 D50 0.00080 -0.00008 -0.00027 0.00056 0.00030 0.00109 D51 -3.13987 -0.00014 -0.00049 0.00105 0.00055 -3.13931 D52 -3.14145 0.00003 0.00004 -0.00017 -0.00013 -3.14158 D53 0.00107 -0.00003 -0.00018 0.00031 0.00013 0.00120 D54 0.00375 -0.00017 -0.00030 0.00052 0.00022 0.00396 D55 3.13543 -0.00011 0.00029 0.00034 0.00064 3.13607 D56 -3.13876 -0.00012 -0.00008 0.00005 -0.00004 -3.13880 D57 -0.00707 -0.00006 0.00052 -0.00013 0.00038 -0.00669 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008949 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-4.174853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553731 -1.196703 0.898108 2 6 0 0.017472 0.003238 1.341414 3 7 0 1.278016 -0.001943 2.046234 4 6 0 1.993879 1.159552 2.426471 5 8 0 1.704339 2.297799 2.155969 6 6 0 3.213578 0.754684 3.230734 7 6 0 3.193157 -0.764960 3.258882 8 6 0 1.916274 -1.164171 2.545617 9 8 0 1.526356 -2.298817 2.432566 10 1 0 4.031988 -1.222080 2.730989 11 1 0 3.173271 -1.193997 4.261058 12 1 0 4.096060 1.181996 2.753560 13 1 0 3.131611 1.209959 4.219199 14 6 0 -1.778288 -1.184453 0.241566 15 6 0 -2.459864 0.004724 0.020065 16 6 0 -1.896790 1.192774 0.466656 17 6 0 -0.672529 1.203028 1.123697 18 1 0 -0.254960 2.137058 1.455458 19 1 0 -2.410327 2.133506 0.307633 20 1 0 -3.414809 0.005539 -0.491379 21 1 0 -2.198167 -2.124826 -0.095127 22 1 0 -0.049334 -2.131906 1.064546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400946 0.000000 3 N 2.470009 1.444220 0.000000 4 C 3.791852 2.533889 1.416372 0.000000 5 O 4.346566 2.962099 2.341496 1.205243 0.000000 6 C 4.841660 3.788047 2.392054 1.516055 2.411250 7 C 4.449587 3.788375 2.391751 2.415559 3.579593 8 C 2.969220 2.533456 1.416873 2.328069 3.490269 9 O 2.809978 2.960878 2.342340 3.489833 4.608369 10 H 4.938513 4.421387 3.089010 3.149411 4.258890 11 H 5.019958 4.462820 3.149353 3.208717 4.333797 12 H 5.542695 4.474205 3.137418 2.127595 2.706005 13 H 5.513929 4.408592 3.102627 2.123877 2.734487 14 C 1.389510 2.417649 3.741144 4.949486 5.283910 15 C 2.418209 2.807697 4.251724 5.192325 5.211609 16 C 2.774809 2.417561 3.741900 4.356522 4.128315 17 C 2.413238 1.401071 2.471367 2.967969 2.813113 18 H 3.393209 2.154162 2.697102 2.637358 2.086961 19 H 3.858225 3.391305 4.602907 4.983481 4.513736 20 H 3.400269 3.890975 5.334993 6.252959 6.202304 21 H 2.133564 3.391365 4.601729 5.892269 6.313208 22 H 1.075510 2.154056 2.694868 4.106489 4.887623 6 7 8 9 10 6 C 0.000000 7 C 1.520043 0.000000 8 C 2.415448 1.516096 0.000000 9 O 3.578780 2.411170 1.205089 0.000000 10 H 2.197075 1.091452 2.124609 2.743467 0.000000 11 H 2.204666 1.090332 2.126892 2.697470 1.754792 12 H 1.090442 2.204818 3.209238 4.338488 2.405036 13 H 1.091356 2.196885 3.148716 4.252107 2.990028 14 C 6.133034 5.830561 4.354177 4.118611 6.321230 15 C 6.561919 6.560412 5.186070 5.197732 7.141310 16 C 5.826484 6.126730 4.941329 5.270099 6.790371 17 C 4.443247 4.834823 3.785154 4.337182 5.531457 18 H 4.134407 4.854231 4.098880 4.879018 5.593631 19 H 6.486445 6.964913 5.882408 6.297483 7.657417 20 H 7.638773 7.636972 6.245960 6.186648 8.206430 21 H 6.974232 6.493457 4.982470 4.504616 6.900486 22 H 4.865324 4.146975 2.644560 2.093355 4.501334 11 12 13 14 15 11 H 0.000000 12 H 2.961322 0.000000 13 H 2.404681 1.754720 0.000000 14 C 6.377645 6.813088 6.757358 0.000000 15 C 7.152284 7.199869 7.095768 1.388435 0.000000 16 C 6.767547 6.414383 6.274289 2.390798 1.388509 17 C 5.511709 5.039478 4.904453 2.775054 2.418369 18 H 5.542570 4.639891 4.468405 3.850519 3.386562 19 H 7.607786 7.015768 6.845901 3.378267 2.148688 20 H 8.211415 8.266005 8.154495 2.152089 1.083280 21 H 6.978190 7.659463 7.625007 1.083495 2.148660 22 H 4.634927 5.569471 5.589125 2.136410 3.386264 16 17 18 19 20 16 C 0.000000 17 C 1.389469 0.000000 18 H 2.136588 1.075565 0.000000 19 H 1.083505 2.133469 2.441950 0.000000 20 H 2.152147 3.400375 4.279976 2.485085 0.000000 21 H 3.378298 3.858461 4.933966 4.282595 2.485093 22 H 3.850203 3.393178 4.291754 4.933654 4.279719 21 22 21 H 0.000000 22 H 2.441797 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143883 0.6205185 0.4523411 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6576837391 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.30D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000075 0.001790 0.000345 Rot= 1.000000 -0.000391 0.000038 -0.000241 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889163573 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275696 0.000248500 -0.002257507 2 6 -0.001148300 -0.000365651 0.002077414 3 7 -0.001435023 0.000202181 0.002532657 4 6 0.001318091 -0.000058984 -0.002362131 5 8 0.000023335 0.000005545 0.000021329 6 6 0.000010738 -0.000015542 -0.000005489 7 6 0.000000543 0.000014699 0.000002781 8 6 -0.000006939 -0.000030252 0.000009310 9 8 -0.000007973 0.000022502 -0.000006474 10 1 -0.000003252 -0.000002530 0.000000033 11 1 0.000001875 0.000003449 0.000001725 12 1 0.000002408 0.000002314 0.000002375 13 1 -0.000001420 0.000005703 -0.000000663 14 6 -0.000004678 -0.000001481 -0.000003693 15 6 0.000000114 0.000000079 -0.000000388 16 6 -0.000005026 -0.000011695 -0.000003046 17 6 -0.000014178 -0.000001454 -0.000002737 18 1 -0.000015140 -0.000008728 -0.000008334 19 1 0.000001987 0.000000655 -0.000000147 20 1 0.000000172 -0.000000154 -0.000001465 21 1 0.000001066 -0.000001323 0.000001909 22 1 0.000005904 -0.000007834 0.000002541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532657 RMS 0.000655891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002474343 RMS 0.000352416 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 30 out of 61 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= -3.56D-07 DEPred=-4.17D-07 R= 8.52D-01 Trust test= 8.52D-01 RLast= 2.09D-02 DXMaxT set to 6.87D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00044 0.00543 0.00712 0.01765 0.01940 Eigenvalues --- 0.02057 0.02136 0.02232 0.02279 0.02293 Eigenvalues --- 0.02596 0.02757 0.02768 0.03561 0.03690 Eigenvalues --- 0.04792 0.05070 0.05548 0.08360 0.08639 Eigenvalues --- 0.08963 0.10376 0.14843 0.15046 0.15599 Eigenvalues --- 0.15896 0.15978 0.19523 0.19960 0.20943 Eigenvalues --- 0.21877 0.22204 0.23777 0.25514 0.27071 Eigenvalues --- 0.28877 0.29670 0.30850 0.31865 0.34625 Eigenvalues --- 0.34680 0.34726 0.34746 0.35579 0.35607 Eigenvalues --- 0.35616 0.35809 0.36003 0.37104 0.40762 Eigenvalues --- 0.42810 0.46303 0.46990 0.47258 0.48487 Eigenvalues --- 0.56148 0.83536 0.95753 1.005041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.30495595D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38204 -0.42681 0.04477 Iteration 1 RMS(Cart)= 0.00082769 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64740 -0.00001 -0.00000 -0.00001 -0.00001 2.64739 R2 2.62579 0.00000 -0.00001 0.00001 -0.00000 2.62579 R3 2.03242 0.00001 -0.00000 0.00002 0.00002 2.03243 R4 2.72918 0.00001 -0.00000 -0.00001 -0.00001 2.72917 R5 2.64764 0.00000 -0.00002 0.00001 -0.00001 2.64763 R6 2.67655 0.00001 -0.00000 -0.00003 -0.00004 2.67652 R7 2.67750 -0.00002 0.00003 0.00004 0.00007 2.67757 R8 2.27758 -0.00001 -0.00001 0.00001 -0.00000 2.27758 R9 2.86493 0.00002 0.00003 -0.00000 0.00003 2.86496 R10 2.87246 0.00000 -0.00003 -0.00002 -0.00005 2.87241 R11 2.06064 0.00000 0.00003 0.00001 0.00003 2.06067 R12 2.06236 0.00000 -0.00003 0.00001 -0.00002 2.06234 R13 2.86501 -0.00000 0.00002 -0.00000 0.00001 2.86502 R14 2.06255 -0.00000 -0.00003 0.00001 -0.00002 2.06252 R15 2.06043 0.00000 0.00002 -0.00001 0.00002 2.06045 R16 2.27729 -0.00002 -0.00002 -0.00001 -0.00003 2.27726 R17 2.62376 -0.00000 0.00001 -0.00001 0.00000 2.62376 R18 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R19 2.62390 0.00000 -0.00001 -0.00000 -0.00001 2.62389 R20 2.04710 0.00000 -0.00000 -0.00000 -0.00000 2.04710 R21 2.62572 0.00001 -0.00001 0.00002 0.00001 2.62572 R22 2.04753 -0.00000 -0.00000 0.00000 0.00000 2.04753 R23 2.03252 -0.00002 0.00002 -0.00003 -0.00001 2.03251 A1 2.09588 0.00001 -0.00000 0.00005 0.00005 2.09593 A2 2.09971 -0.00000 0.00006 -0.00005 0.00000 2.09971 A3 2.08759 -0.00000 -0.00006 0.00001 -0.00005 2.08754 A4 2.10276 -0.00008 0.00010 -0.00025 -0.00015 2.10261 A5 2.07545 0.00001 -0.00001 -0.00003 -0.00004 2.07541 A6 2.10453 0.00010 -0.00010 0.00030 0.00019 2.10473 A7 2.17635 0.00012 -0.00018 0.00036 0.00018 2.17652 A8 2.17503 -0.00009 0.00024 -0.00042 -0.00019 2.17484 A9 1.92876 0.00004 -0.00000 -0.00003 -0.00003 1.92873 A10 2.20532 0.00005 -0.00000 0.00005 0.00005 2.20537 A11 1.90714 -0.00003 0.00002 0.00001 0.00003 1.90717 A12 2.17068 -0.00002 -0.00002 -0.00006 -0.00008 2.17060 A13 1.84004 0.00000 0.00001 0.00003 0.00003 1.84007 A14 1.89051 0.00001 -0.00005 -0.00004 -0.00008 1.89043 A15 1.88457 -0.00001 0.00003 -0.00001 0.00003 1.88460 A16 1.99406 -0.00011 0.00001 -0.00010 -0.00009 1.99397 A17 1.98152 0.00012 0.00003 0.00013 0.00016 1.98168 A18 1.86884 -0.00000 -0.00003 -0.00001 -0.00005 1.86879 A19 1.83988 0.00001 0.00005 -0.00002 0.00003 1.83991 A20 1.98169 -0.00012 0.00017 -0.00000 0.00017 1.98186 A21 1.99397 0.00011 -0.00016 0.00002 -0.00014 1.99382 A22 1.88542 -0.00000 0.00001 0.00002 0.00003 1.88545 A23 1.88962 -0.00001 -0.00005 -0.00001 -0.00006 1.88956 A24 1.86897 0.00000 -0.00003 0.00000 -0.00002 1.86895 A25 1.90627 -0.00001 0.00001 0.00001 0.00002 1.90629 A26 2.20621 -0.00001 0.00005 -0.00009 -0.00003 2.20617 A27 2.17070 0.00003 -0.00006 0.00008 0.00001 2.17072 A28 2.11245 -0.00000 -0.00000 -0.00001 -0.00001 2.11243 A29 2.07224 -0.00000 0.00003 -0.00002 0.00001 2.07225 A30 2.09849 0.00000 -0.00002 0.00003 0.00001 2.09850 A31 2.07425 -0.00000 0.00001 -0.00003 -0.00003 2.07423 A32 2.10447 0.00000 -0.00002 0.00004 0.00001 2.10449 A33 2.10446 0.00000 0.00001 -0.00000 0.00001 2.10447 A34 2.11264 0.00001 -0.00002 0.00005 0.00003 2.11266 A35 2.09841 -0.00000 0.00001 -0.00002 -0.00000 2.09841 A36 2.07213 -0.00001 0.00001 -0.00003 -0.00002 2.07211 A37 2.09565 -0.00001 0.00002 -0.00002 0.00001 2.09566 A38 2.09963 0.00002 -0.00005 0.00008 0.00003 2.09966 A39 2.08787 -0.00001 0.00003 -0.00007 -0.00004 2.08783 D1 3.12178 0.00049 -0.00009 0.00019 0.00009 3.12187 D2 0.01188 -0.00043 0.00030 -0.00030 0.00001 0.01188 D3 -0.01817 0.00055 0.00002 0.00002 0.00004 -0.01813 D4 -3.12807 -0.00037 0.00041 -0.00046 -0.00005 -3.12812 D5 -0.00701 0.00017 -0.00004 0.00007 0.00003 -0.00698 D6 3.13772 0.00012 0.00004 -0.00003 0.00002 3.13774 D7 3.13295 0.00012 -0.00015 0.00024 0.00008 3.13303 D8 -0.00551 0.00006 -0.00007 0.00014 0.00008 -0.00543 D9 3.03687 -0.00247 0.00000 0.00000 0.00000 3.03687 D10 -0.19659 -0.00144 0.00082 -0.00142 -0.00060 -0.19719 D11 -0.13695 -0.00154 -0.00040 0.00048 0.00009 -0.13686 D12 2.91278 -0.00051 0.00042 -0.00093 -0.00051 2.91227 D13 -0.01038 0.00043 -0.00034 0.00031 -0.00003 -0.01041 D14 3.14077 0.00037 -0.00043 0.00040 -0.00004 3.14073 D15 -3.12024 -0.00049 0.00005 -0.00017 -0.00011 -3.12035 D16 0.03090 -0.00055 -0.00004 -0.00008 -0.00012 0.03078 D17 -0.08015 0.00057 0.00105 -0.00040 0.00065 -0.07951 D18 3.07116 0.00052 0.00098 -0.00037 0.00061 3.07176 D19 -3.14106 -0.00033 0.00032 0.00087 0.00118 -3.13987 D20 0.01025 -0.00038 0.00024 0.00090 0.00114 0.01139 D21 -3.11187 -0.00053 -0.00013 0.00047 0.00034 -3.11152 D22 0.03103 -0.00058 -0.00007 0.00035 0.00028 0.03131 D23 -0.05089 0.00038 0.00058 -0.00075 -0.00017 -0.05106 D24 3.09201 0.00033 0.00063 -0.00087 -0.00023 3.09178 D25 0.03364 0.00022 -0.00095 -0.00067 -0.00162 0.03202 D26 2.17511 0.00009 -0.00096 -0.00080 -0.00176 2.17335 D27 -2.08987 0.00009 -0.00101 -0.00083 -0.00184 -2.09171 D28 -3.09847 0.00017 -0.00102 -0.00064 -0.00167 -3.10014 D29 -0.95701 0.00004 -0.00103 -0.00077 -0.00180 -0.95881 D30 1.06120 0.00003 -0.00108 -0.00080 -0.00188 1.05932 D31 -0.06097 0.00000 0.00124 0.00022 0.00146 -0.05952 D32 1.99946 -0.00006 0.00138 0.00022 0.00160 2.00106 D33 -2.13335 -0.00006 0.00135 0.00024 0.00159 -2.13176 D34 -2.13460 0.00006 0.00129 0.00030 0.00159 -2.13302 D35 -0.07417 -0.00000 0.00143 0.00031 0.00173 -0.07244 D36 2.07621 -0.00000 0.00140 0.00033 0.00173 2.07793 D37 1.99844 0.00006 0.00130 0.00030 0.00160 2.00004 D38 -2.22431 -0.00000 0.00144 0.00030 0.00174 -2.22257 D39 -0.07394 -0.00000 0.00141 0.00032 0.00174 -0.07220 D40 0.06978 -0.00023 -0.00115 0.00030 -0.00085 0.06894 D41 -3.07309 -0.00018 -0.00120 0.00041 -0.00079 -3.07387 D42 -2.05428 -0.00009 -0.00138 0.00031 -0.00108 -2.05536 D43 1.08603 -0.00004 -0.00144 0.00042 -0.00101 1.08502 D44 2.21056 -0.00009 -0.00134 0.00030 -0.00103 2.20953 D45 -0.93231 -0.00004 -0.00139 0.00042 -0.00097 -0.93328 D46 0.00043 0.00009 -0.00018 0.00014 -0.00004 0.00040 D47 -3.14008 -0.00003 0.00002 -0.00004 -0.00002 -3.14010 D48 3.13884 0.00015 -0.00027 0.00024 -0.00003 3.13881 D49 -0.00167 0.00003 -0.00007 0.00006 -0.00001 -0.00169 D50 0.00109 -0.00009 0.00014 -0.00013 0.00002 0.00111 D51 -3.13931 -0.00015 0.00027 -0.00026 0.00000 -3.13931 D52 -3.14158 0.00003 -0.00005 0.00005 -0.00000 -3.14158 D53 0.00120 -0.00003 0.00007 -0.00008 -0.00001 0.00119 D54 0.00396 -0.00017 0.00012 -0.00010 0.00002 0.00398 D55 3.13607 -0.00012 0.00021 -0.00019 0.00003 3.13610 D56 -3.13880 -0.00012 -0.00001 0.00003 0.00003 -3.13877 D57 -0.00669 -0.00006 0.00009 -0.00005 0.00004 -0.00665 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003726 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-5.697033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553384 -1.196467 0.897842 2 6 0 0.017464 0.003530 1.341428 3 7 0 1.278048 -0.001654 2.046168 4 6 0 1.993893 1.159686 2.426842 5 8 0 1.704016 2.298095 2.157389 6 6 0 3.214139 0.754510 3.230150 7 6 0 3.192809 -0.765077 3.259257 8 6 0 1.916028 -1.164032 2.545656 9 8 0 1.525906 -2.298580 2.432486 10 1 0 4.031620 -1.223189 2.732217 11 1 0 3.172069 -1.193319 4.261766 12 1 0 4.096397 1.180894 2.751697 13 1 0 3.133583 1.210593 4.218345 14 6 0 -1.777918 -1.184483 0.241255 15 6 0 -2.459841 0.004530 0.019941 16 6 0 -1.897134 1.192641 0.466816 17 6 0 -0.672910 1.203142 1.123930 18 1 0 -0.255696 2.137247 1.455909 19 1 0 -2.410932 2.133260 0.307957 20 1 0 -3.414757 0.005166 -0.491554 21 1 0 -2.197493 -2.124925 -0.095625 22 1 0 -0.048704 -2.131568 1.064045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400939 0.000000 3 N 2.469894 1.444215 0.000000 4 C 3.791823 2.533987 1.416353 0.000000 5 O 4.346756 2.962310 2.341509 1.205242 0.000000 6 C 4.841508 3.788136 2.392079 1.516071 2.411212 7 C 4.449308 3.788356 2.391801 2.415580 3.579615 8 C 2.968895 2.533359 1.416908 2.328056 3.490276 9 O 2.809490 2.960662 2.342338 3.489792 4.608344 10 H 4.938412 4.421830 3.089494 3.150187 4.260001 11 H 5.019462 4.462327 3.149009 3.208065 4.332847 12 H 5.541578 4.473560 3.136763 2.127558 2.706442 13 H 5.514835 4.409518 3.103370 2.123904 2.733836 14 C 1.389508 2.417675 3.741086 4.949594 5.284297 15 C 2.418198 2.807734 4.251759 5.192620 5.212182 16 C 2.774759 2.417564 3.741988 4.356935 4.128965 17 C 2.413198 1.401067 2.471496 2.968384 2.813670 18 H 3.393185 2.154175 2.697345 2.637989 2.087683 19 H 3.858177 3.391300 4.603021 4.983974 4.514462 20 H 3.400265 3.891011 5.335026 6.253275 6.202924 21 H 2.133566 3.391383 4.601624 5.892302 6.313554 22 H 1.075518 2.154057 2.694693 4.106308 4.887673 6 7 8 9 10 6 C 0.000000 7 C 1.520015 0.000000 8 C 2.415456 1.516101 0.000000 9 O 3.578793 2.411172 1.205074 0.000000 10 H 2.197158 1.091440 2.124626 2.743156 0.000000 11 H 2.204550 1.090343 2.126860 2.697725 1.754777 12 H 1.090459 2.204743 3.208604 4.337748 2.405034 13 H 1.091344 2.196959 3.149471 4.253024 2.989706 14 C 6.133011 5.830298 4.353839 4.118004 6.321165 15 C 6.562161 6.560329 5.185846 5.197199 7.141625 16 C 5.826928 6.126819 4.941223 5.269696 6.791053 17 C 4.443713 4.835007 3.785157 4.336954 5.532293 18 H 4.135172 4.854661 4.099069 4.878972 5.594870 19 H 6.487032 6.965087 5.882347 6.297104 7.658281 20 H 7.639035 7.636871 6.245713 6.186066 8.206710 21 H 6.974072 6.493056 4.982041 4.503910 6.900121 22 H 4.864935 4.146524 2.644138 2.092826 4.500777 11 12 13 14 15 11 H 0.000000 12 H 2.961686 0.000000 13 H 2.404613 1.754694 0.000000 14 C 6.377065 6.812115 6.758437 0.000000 15 C 7.151667 7.199346 7.097011 1.388435 0.000000 16 C 6.766926 6.414300 6.275540 2.390776 1.388504 17 C 5.511162 5.039485 4.905593 2.775051 2.418385 18 H 5.542119 4.640516 4.469558 3.850511 3.386553 19 H 7.607144 7.015996 6.847196 3.378250 2.148682 20 H 8.210767 8.265497 8.155793 2.152096 1.083278 21 H 6.977603 7.658246 7.626033 1.083496 2.148665 22 H 4.634556 5.567982 5.589865 2.136384 3.386244 16 17 18 19 20 16 C 0.000000 17 C 1.389473 0.000000 18 H 2.136564 1.075560 0.000000 19 H 1.083507 2.133460 2.441895 0.000000 20 H 2.152149 3.400391 4.279959 2.485088 0.000000 21 H 3.378284 3.858458 4.933958 4.282589 2.485112 22 H 3.850162 3.393156 4.291757 4.933614 4.279701 21 22 21 H 0.000000 22 H 2.441757 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144155 0.6205048 0.4523369 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6560559198 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.30D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000015 0.000516 0.000130 Rot= 1.000000 -0.000069 0.000019 -0.000033 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889163633 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001266113 0.000229492 -0.002274218 2 6 -0.001152123 -0.000373654 0.002070535 3 7 -0.001435816 0.000182695 0.002558539 4 6 0.001317452 -0.000041997 -0.002354904 5 8 -0.000001229 0.000000873 -0.000004192 6 6 0.000002778 -0.000002420 -0.000004038 7 6 0.000000305 0.000001660 -0.000000075 8 6 0.000002057 -0.000005176 0.000002133 9 8 0.000005757 0.000002352 0.000007516 10 1 0.000000041 -0.000001244 -0.000000285 11 1 0.000000134 0.000000973 0.000000172 12 1 -0.000000223 -0.000001047 0.000000481 13 1 -0.000001004 0.000003128 -0.000000121 14 6 -0.000006081 0.000003989 -0.000004423 15 6 0.000001588 -0.000003798 0.000004211 16 6 -0.000004931 -0.000001715 -0.000004321 17 6 0.000005504 0.000003480 0.000004403 18 1 -0.000000159 -0.000000639 -0.000000498 19 1 0.000002180 -0.000000215 0.000000276 20 1 -0.000000542 0.000000733 -0.000001297 21 1 0.000002197 -0.000000950 0.000000830 22 1 -0.000004000 0.000003482 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558539 RMS 0.000657203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479309 RMS 0.000352596 Search for a local minimum. Step number 5 out of a maximum of 129 on scan point 30 out of 61 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= -5.98D-08 DEPred=-5.70D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.30D-03 DXMaxT set to 6.87D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00041 0.00516 0.00692 0.01764 0.01943 Eigenvalues --- 0.02051 0.02159 0.02236 0.02282 0.02296 Eigenvalues --- 0.02598 0.02755 0.02771 0.03558 0.03654 Eigenvalues --- 0.04780 0.05068 0.05548 0.08344 0.08630 Eigenvalues --- 0.08963 0.10409 0.14842 0.15060 0.15529 Eigenvalues --- 0.15888 0.15978 0.19510 0.19924 0.20872 Eigenvalues --- 0.21870 0.22160 0.23783 0.25518 0.27034 Eigenvalues --- 0.28877 0.29591 0.30831 0.31902 0.34627 Eigenvalues --- 0.34680 0.34740 0.34745 0.35578 0.35606 Eigenvalues --- 0.35616 0.35819 0.35999 0.37100 0.40720 Eigenvalues --- 0.42815 0.46279 0.46962 0.47236 0.48457 Eigenvalues --- 0.56343 0.94095 0.96591 1.004211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.82607059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18066 -0.19247 0.00125 0.01057 Iteration 1 RMS(Cart)= 0.00015391 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64739 0.00000 0.00000 0.00001 0.00001 2.64740 R2 2.62579 0.00000 -0.00000 0.00001 0.00001 2.62580 R3 2.03243 -0.00001 -0.00000 -0.00000 -0.00000 2.03243 R4 2.72917 0.00000 0.00000 -0.00001 -0.00000 2.72917 R5 2.64763 -0.00001 0.00000 0.00000 0.00000 2.64764 R6 2.67652 -0.00001 -0.00000 -0.00000 -0.00000 2.67651 R7 2.67757 -0.00001 0.00002 0.00000 0.00002 2.67759 R8 2.27758 0.00000 0.00000 0.00000 0.00000 2.27758 R9 2.86496 0.00001 0.00000 -0.00000 -0.00000 2.86496 R10 2.87241 0.00001 -0.00001 0.00001 -0.00001 2.87240 R11 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R12 2.06234 0.00000 -0.00000 0.00001 0.00000 2.06234 R13 2.86502 0.00000 -0.00000 0.00000 0.00000 2.86502 R14 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06253 R15 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 R16 2.27726 -0.00000 -0.00001 -0.00000 -0.00001 2.27725 R17 2.62376 0.00000 -0.00000 -0.00001 -0.00001 2.62375 R18 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R19 2.62389 0.00000 -0.00000 0.00000 -0.00000 2.62389 R20 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R21 2.62572 0.00000 0.00000 0.00001 0.00001 2.62573 R22 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R23 2.03251 -0.00000 -0.00000 -0.00000 -0.00000 2.03251 A1 2.09593 -0.00001 0.00001 -0.00000 0.00001 2.09594 A2 2.09971 0.00001 0.00001 -0.00001 -0.00000 2.09971 A3 2.08754 0.00000 -0.00002 0.00001 -0.00001 2.08753 A4 2.10261 0.00002 -0.00002 0.00004 0.00002 2.10264 A5 2.07541 0.00002 -0.00002 0.00000 -0.00001 2.07539 A6 2.10473 -0.00002 0.00004 -0.00005 -0.00001 2.10472 A7 2.17652 -0.00001 0.00003 -0.00004 -0.00002 2.17651 A8 2.17484 0.00003 -0.00003 0.00004 0.00001 2.17485 A9 1.92873 0.00005 -0.00002 0.00001 -0.00001 1.92872 A10 2.20537 0.00001 0.00001 -0.00002 -0.00001 2.20536 A11 1.90717 -0.00002 0.00001 -0.00000 0.00001 1.90718 A12 2.17060 0.00001 -0.00002 0.00002 -0.00000 2.17059 A13 1.84007 -0.00000 0.00000 0.00000 0.00000 1.84007 A14 1.89043 0.00001 -0.00001 -0.00000 -0.00001 1.89041 A15 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A16 1.99397 -0.00012 -0.00001 -0.00001 -0.00002 1.99396 A17 1.98168 0.00012 0.00002 0.00002 0.00003 1.98171 A18 1.86879 -0.00000 -0.00000 -0.00000 -0.00001 1.86879 A19 1.83991 0.00002 0.00000 0.00000 0.00000 1.83991 A20 1.98186 -0.00012 0.00002 0.00001 0.00003 1.98188 A21 1.99382 0.00011 -0.00001 0.00000 -0.00001 1.99381 A22 1.88545 -0.00000 0.00000 -0.00001 -0.00000 1.88545 A23 1.88956 -0.00001 -0.00001 -0.00000 -0.00001 1.88955 A24 1.86895 0.00000 -0.00000 -0.00000 -0.00000 1.86894 A25 1.90629 -0.00003 0.00001 -0.00001 -0.00000 1.90629 A26 2.20617 0.00002 -0.00000 0.00001 0.00000 2.20618 A27 2.17072 0.00000 -0.00001 0.00000 -0.00000 2.17072 A28 2.11243 0.00000 -0.00000 -0.00000 -0.00000 2.11243 A29 2.07225 -0.00000 -0.00000 -0.00001 -0.00001 2.07223 A30 2.09850 0.00000 0.00000 0.00001 0.00001 2.09852 A31 2.07423 0.00000 -0.00001 0.00001 -0.00000 2.07422 A32 2.10449 -0.00000 0.00001 0.00000 0.00001 2.10449 A33 2.10447 -0.00000 0.00000 -0.00001 -0.00000 2.10447 A34 2.11266 0.00000 0.00001 -0.00000 0.00001 2.11267 A35 2.09841 0.00000 0.00000 0.00001 0.00001 2.09842 A36 2.07211 -0.00000 -0.00001 -0.00001 -0.00002 2.07210 A37 2.09566 -0.00001 0.00000 -0.00000 0.00000 2.09566 A38 2.09966 0.00001 0.00001 -0.00001 0.00000 2.09966 A39 2.08783 0.00000 -0.00002 0.00001 -0.00001 2.08783 D1 3.12187 0.00049 -0.00001 0.00002 0.00001 3.12188 D2 0.01188 -0.00043 0.00003 0.00003 0.00006 0.01194 D3 -0.01813 0.00055 -0.00002 -0.00000 -0.00002 -0.01816 D4 -3.12812 -0.00037 0.00002 0.00001 0.00003 -3.12809 D5 -0.00698 0.00017 -0.00001 -0.00004 -0.00005 -0.00703 D6 3.13774 0.00012 -0.00001 -0.00004 -0.00004 3.13769 D7 3.13303 0.00012 -0.00001 -0.00001 -0.00002 3.13301 D8 -0.00543 0.00006 -0.00000 -0.00001 -0.00001 -0.00544 D9 3.03687 -0.00248 0.00000 0.00000 -0.00000 3.03687 D10 -0.19719 -0.00144 -0.00029 0.00001 -0.00028 -0.19746 D11 -0.13686 -0.00154 -0.00004 -0.00001 -0.00005 -0.13691 D12 2.91227 -0.00051 -0.00033 0.00000 -0.00033 2.91194 D13 -0.01041 0.00043 -0.00003 -0.00002 -0.00004 -0.01045 D14 3.14073 0.00037 -0.00001 -0.00002 -0.00003 3.14070 D15 -3.12035 -0.00049 0.00002 -0.00001 0.00001 -3.12035 D16 0.03078 -0.00055 0.00004 -0.00002 0.00002 0.03080 D17 -0.07951 0.00058 -0.00005 -0.00002 -0.00008 -0.07958 D18 3.07176 0.00053 -0.00003 0.00004 0.00001 3.07177 D19 -3.13987 -0.00033 0.00020 -0.00004 0.00016 -3.13971 D20 0.01139 -0.00038 0.00022 0.00003 0.00025 0.01164 D21 -3.11152 -0.00052 0.00013 -0.00003 0.00009 -3.11143 D22 0.03131 -0.00058 0.00012 -0.00005 0.00007 0.03139 D23 -0.05106 0.00038 -0.00012 -0.00003 -0.00015 -0.05121 D24 3.09178 0.00033 -0.00013 -0.00004 -0.00017 3.09161 D25 0.03202 0.00022 -0.00022 -0.00002 -0.00024 0.03177 D26 2.17335 0.00009 -0.00023 -0.00003 -0.00027 2.17308 D27 -2.09171 0.00009 -0.00024 -0.00004 -0.00028 -2.09199 D28 -3.10014 0.00018 -0.00020 0.00004 -0.00016 -3.10029 D29 -0.95881 0.00004 -0.00021 0.00003 -0.00018 -0.95899 D30 1.05932 0.00004 -0.00022 0.00003 -0.00020 1.05912 D31 -0.05952 0.00000 0.00014 0.00001 0.00015 -0.05937 D32 2.00106 -0.00006 0.00016 0.00000 0.00016 2.00122 D33 -2.13176 -0.00006 0.00016 0.00001 0.00017 -2.13159 D34 -2.13302 0.00006 0.00016 0.00001 0.00017 -2.13284 D35 -0.07244 0.00000 0.00017 0.00001 0.00018 -0.07225 D36 2.07793 -0.00000 0.00017 0.00002 0.00019 2.07812 D37 2.00004 0.00006 0.00016 0.00001 0.00017 2.00020 D38 -2.22257 0.00000 0.00017 0.00001 0.00018 -2.22239 D39 -0.07220 -0.00000 0.00017 0.00001 0.00018 -0.07202 D40 0.06894 -0.00023 -0.00002 0.00001 -0.00001 0.06893 D41 -3.07387 -0.00017 -0.00002 0.00003 0.00001 -3.07386 D42 -2.05536 -0.00009 -0.00004 0.00000 -0.00004 -2.05539 D43 1.08502 -0.00004 -0.00004 0.00002 -0.00002 1.08500 D44 2.20953 -0.00009 -0.00004 0.00001 -0.00003 2.20950 D45 -0.93328 -0.00004 -0.00004 0.00003 -0.00001 -0.93328 D46 0.00040 0.00009 -0.00000 0.00002 0.00002 0.00042 D47 -3.14010 -0.00003 0.00000 -0.00002 -0.00001 -3.14012 D48 3.13881 0.00015 -0.00001 0.00003 0.00002 3.13883 D49 -0.00169 0.00003 -0.00000 -0.00001 -0.00002 -0.00170 D50 0.00111 -0.00009 0.00001 -0.00001 -0.00000 0.00110 D51 -3.13931 -0.00015 0.00001 -0.00002 -0.00001 -3.13932 D52 -3.14158 0.00003 0.00000 0.00003 0.00003 -3.14155 D53 0.00119 -0.00003 0.00000 0.00002 0.00002 0.00121 D54 0.00398 -0.00017 0.00001 0.00001 0.00002 0.00400 D55 3.13610 -0.00012 -0.00001 0.00001 0.00000 3.13610 D56 -3.13877 -0.00012 0.00001 0.00001 0.00002 -3.13875 D57 -0.00665 -0.00006 -0.00001 0.00002 0.00001 -0.00665 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.832645D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4009 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0755 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4442 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4011 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4164 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4169 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2052 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5161 -DE/DX = 0.0 ! ! R10 R(6,7) 1.52 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0913 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5161 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0914 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0903 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2051 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3884 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0835 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3885 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0756 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.0879 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3047 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.6073 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4709 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.9121 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.592 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.7057 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.6092 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.5082 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.3585 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.273 -DE/DX = 0.0 ! ! A12 A(5,4,6) 124.366 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4282 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3135 -DE/DX = 0.0 ! ! A15 A(4,6,13) 107.9798 -DE/DX = 0.0 ! ! A16 A(7,6,12) 114.2462 -DE/DX = -0.0001 ! ! A17 A(7,6,13) 113.5417 -DE/DX = 0.0001 ! ! A18 A(12,6,13) 107.074 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.419 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.552 -DE/DX = -0.0001 ! ! A21 A(6,7,11) 114.2377 -DE/DX = 0.0001 ! ! A22 A(8,7,10) 108.0282 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.2639 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0827 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.2225 -DE/DX = 0.0 ! ! A26 A(3,8,9) 126.4045 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.373 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.0335 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.731 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2352 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.8444 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.5782 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.5773 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.0466 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.23 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.7233 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.0722 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.3016 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.624 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.87 -DE/DX = 0.0005 ! ! D2 D(14,1,2,17) 0.6809 -DE/DX = -0.0004 ! ! D3 D(22,1,2,3) -1.039 -DE/DX = 0.0005 ! ! D4 D(22,1,2,17) -179.228 -DE/DX = -0.0004 ! ! D5 D(2,1,14,15) -0.4002 -DE/DX = 0.0002 ! ! D6 D(2,1,14,21) 179.7791 -DE/DX = 0.0001 ! ! D7 D(22,1,14,15) 179.5094 -DE/DX = 0.0001 ! ! D8 D(22,1,14,21) -0.3113 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 173.9999 -DE/DX = -0.0025 ! ! D10 D(1,2,3,8) -11.2979 -DE/DX = -0.0014 ! ! D11 D(17,2,3,4) -7.8417 -DE/DX = -0.0015 ! ! D12 D(17,2,3,8) 166.8605 -DE/DX = -0.0005 ! ! D13 D(1,2,17,16) -0.5962 -DE/DX = 0.0004 ! ! D14 D(1,2,17,18) 179.9506 -DE/DX = 0.0004 ! ! D15 D(3,2,17,16) -178.783 -DE/DX = -0.0005 ! ! D16 D(3,2,17,18) 1.7638 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) -4.5553 -DE/DX = 0.0006 ! ! D18 D(2,3,4,6) 175.999 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) -179.9014 -DE/DX = -0.0003 ! ! D20 D(8,3,4,6) 0.6529 -DE/DX = -0.0004 ! ! D21 D(2,3,8,7) -178.2772 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) 1.7942 -DE/DX = -0.0006 ! ! D23 D(4,3,8,7) -2.9256 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 177.1458 -DE/DX = 0.0003 ! ! D25 D(3,4,6,7) 1.8345 -DE/DX = 0.0002 ! ! D26 D(3,4,6,12) 124.5236 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -119.8461 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -177.6247 -DE/DX = 0.0002 ! ! D29 D(5,4,6,12) -54.9356 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 60.6947 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -3.4102 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 114.6523 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -122.1407 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -122.2128 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -4.1503 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 119.0567 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 114.5937 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -127.3439 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -4.1368 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 3.9498 -DE/DX = -0.0002 ! ! D41 D(6,7,8,9) -176.1198 -DE/DX = -0.0002 ! ! D42 D(10,7,8,3) -117.7633 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 62.1671 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 126.5968 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -53.4728 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0227 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.9146 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.8408 -DE/DX = 0.0001 ! ! D49 D(21,14,15,20) -0.0965 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0635 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.8692 -DE/DX = -0.0001 ! ! D52 D(20,15,16,17) -179.9992 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0681 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.2282 -DE/DX = -0.0002 ! ! D55 D(15,16,17,18) 179.6851 -DE/DX = -0.0001 ! ! D56 D(19,16,17,2) -179.8382 -DE/DX = -0.0001 ! ! D57 D(19,16,17,18) -0.3813 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01732825 RMS(Int)= 0.00733939 Iteration 2 RMS(Cart)= 0.00016228 RMS(Int)= 0.00733866 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00733866 Iteration 1 RMS(Cart)= 0.01012704 RMS(Int)= 0.00428836 Iteration 2 RMS(Cart)= 0.00591900 RMS(Int)= 0.00478060 Iteration 3 RMS(Cart)= 0.00345882 RMS(Int)= 0.00544044 Iteration 4 RMS(Cart)= 0.00202096 RMS(Int)= 0.00591193 Iteration 5 RMS(Cart)= 0.00118076 RMS(Int)= 0.00620968 Iteration 6 RMS(Cart)= 0.00068983 RMS(Int)= 0.00639010 Iteration 7 RMS(Cart)= 0.00040301 RMS(Int)= 0.00649750 Iteration 8 RMS(Cart)= 0.00023545 RMS(Int)= 0.00656090 Iteration 9 RMS(Cart)= 0.00013755 RMS(Int)= 0.00659815 Iteration 10 RMS(Cart)= 0.00008036 RMS(Int)= 0.00661998 Iteration 11 RMS(Cart)= 0.00004694 RMS(Int)= 0.00663276 Iteration 12 RMS(Cart)= 0.00002743 RMS(Int)= 0.00664023 Iteration 13 RMS(Cart)= 0.00001602 RMS(Int)= 0.00664460 Iteration 14 RMS(Cart)= 0.00000936 RMS(Int)= 0.00664716 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.00664865 Iteration 16 RMS(Cart)= 0.00000319 RMS(Int)= 0.00664952 Iteration 17 RMS(Cart)= 0.00000187 RMS(Int)= 0.00665003 Iteration 18 RMS(Cart)= 0.00000109 RMS(Int)= 0.00665033 Iteration 19 RMS(Cart)= 0.00000064 RMS(Int)= 0.00665050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563104 -1.198676 0.915244 2 6 0 0.037662 0.005451 1.305996 3 7 0 1.297956 0.000047 2.011249 4 6 0 1.982808 1.161228 2.447127 5 8 0 1.675083 2.302367 2.210803 6 6 0 3.196422 0.753779 3.258870 7 6 0 3.199634 -0.765770 3.246233 8 6 0 1.940998 -1.164312 2.500851 9 8 0 1.567505 -2.300985 2.356692 10 1 0 4.053598 -1.200991 2.724081 11 1 0 3.167100 -1.216878 4.238382 12 1 0 4.078253 1.212193 2.809980 13 1 0 3.089904 1.176203 4.259581 14 6 0 -1.798747 -1.187801 0.279744 15 6 0 -2.467356 0.004026 0.035259 16 6 0 -1.881790 1.195566 0.441382 17 6 0 -0.646128 1.206884 1.076759 18 1 0 -0.213700 2.143531 1.381081 19 1 0 -2.387289 2.138325 0.269092 20 1 0 -3.431554 0.003861 -0.458555 21 1 0 -2.238612 -2.131611 -0.020032 22 1 0 -0.071443 -2.136440 1.104098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401260 0.000000 3 N 2.470164 1.444213 0.000000 4 C 3.794401 2.534086 1.416811 0.000000 5 O 4.352615 2.962372 2.341521 1.205297 0.000000 6 C 4.841352 3.788333 2.393500 1.515849 2.410610 7 C 4.447372 3.789111 2.393333 2.415069 3.579083 8 C 2.964094 2.533517 1.417373 2.326536 3.488940 9 O 2.798634 2.960410 2.342379 3.488205 4.606920 10 H 4.958410 4.426534 3.089367 3.153562 4.265478 11 H 4.995798 4.459411 3.151940 3.204143 4.326924 12 H 5.562778 4.477115 3.136450 2.127239 2.706052 13 H 5.492641 4.405735 3.106351 2.123882 2.732664 14 C 1.389529 2.418562 3.741478 4.951327 5.289400 15 C 2.418065 2.808895 4.252308 5.192319 5.212980 16 C 2.774144 2.418311 3.742263 4.354229 4.123980 17 C 2.412405 1.401271 2.471678 2.965013 2.806094 18 H 3.392556 2.154114 2.697543 2.631733 2.069099 19 H 3.857556 3.391860 4.603083 4.979589 4.505555 20 H 3.400210 3.892185 5.335561 6.252823 6.203736 21 H 2.133643 3.392168 4.601889 5.894917 6.320901 22 H 1.075545 2.154150 2.694950 4.110753 4.896749 6 7 8 9 10 6 C 0.000000 7 C 1.519604 0.000000 8 C 2.414488 1.516112 0.000000 9 O 3.577552 2.410812 1.205116 0.000000 10 H 2.200426 1.091473 2.124678 2.743287 0.000000 11 H 2.200861 1.090375 2.127229 2.697175 1.754776 12 H 1.090537 2.207855 3.211105 4.341860 2.414838 13 H 1.091427 2.193211 3.145016 4.246119 2.989568 14 C 6.131609 5.827690 4.349662 4.109080 6.342310 15 C 6.559891 6.558789 5.184374 5.194442 7.155744 16 C 5.824229 6.126573 4.942079 5.271804 6.795810 17 C 4.442083 4.836101 3.787325 4.340915 5.531633 18 H 4.133574 4.857332 4.103466 4.886536 5.585634 19 H 6.483330 6.964973 5.884065 6.301265 7.659179 20 H 7.636209 7.634818 6.243959 6.182922 8.222429 21 H 6.972536 6.489108 4.975907 4.490437 6.927345 22 H 4.865732 4.143359 2.635502 2.069352 4.529390 11 12 13 14 15 11 H 0.000000 12 H 2.961573 0.000000 13 H 2.394420 1.754842 0.000000 14 C 6.350692 6.833826 6.732497 0.000000 15 C 7.134699 7.211361 7.078278 1.388259 0.000000 16 C 6.762276 6.413473 6.268712 2.390285 1.388377 17 C 5.514634 5.032282 4.908078 2.774577 2.418358 18 H 5.557546 4.618441 4.487235 3.850076 3.386397 19 H 7.606831 7.008357 6.844656 3.377811 2.148562 20 H 8.191072 8.278924 8.134162 2.152023 1.083296 21 H 6.942085 7.687182 7.592746 1.083570 2.148563 22 H 4.599727 5.598513 5.561006 2.136130 3.385913 16 17 18 19 20 16 C 0.000000 17 C 1.389493 0.000000 18 H 2.136398 1.075600 0.000000 19 H 1.083516 2.133436 2.441524 0.000000 20 H 2.152165 3.400448 4.279840 2.485134 0.000000 21 H 3.377918 3.858043 4.933581 4.282294 2.485086 22 H 3.849521 3.392465 4.291282 4.932949 4.279383 21 22 21 H 0.000000 22 H 2.441375 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142370 0.6214727 0.4521336 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7973456103 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004159 0.028968 -0.011026 Rot= 0.999981 -0.005395 -0.000430 -0.003036 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.888478338 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001506367 -0.000201074 -0.003184760 2 6 -0.003180822 -0.000646952 0.005070682 3 7 -0.001223538 0.000117297 0.003707436 4 6 0.001346450 0.000224796 -0.003038082 5 8 0.000384428 0.000146253 0.000309679 6 6 -0.000077801 0.000099916 0.000202526 7 6 -0.000124431 -0.000064427 0.000087393 8 6 0.000127080 -0.000179799 -0.000780339 9 8 0.000695321 -0.000233437 0.000154787 10 1 0.000053847 0.000287375 -0.000057542 11 1 -0.000039458 -0.000283106 -0.000141825 12 1 0.000072270 -0.000301860 -0.000019690 13 1 -0.000012047 0.000300311 -0.000172426 14 6 0.000068151 0.000132295 -0.000065702 15 6 -0.000247987 -0.000005184 0.000071381 16 6 0.000104020 -0.000099410 -0.000095663 17 6 0.000692495 0.000584487 -0.001682605 18 1 -0.000117099 -0.000160186 -0.000125237 19 1 0.000021997 0.000009975 0.000020940 20 1 0.000009827 0.000013023 -0.000039484 21 1 0.000036600 0.000021897 0.000055032 22 1 -0.000095668 0.000237811 -0.000276500 ------------------------------------------------------------------- Cartesian Forces: Max 0.005070682 RMS 0.001107864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002939559 RMS 0.000521441 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00041 0.00519 0.00693 0.01770 0.01944 Eigenvalues --- 0.02053 0.02158 0.02236 0.02282 0.02297 Eigenvalues --- 0.02599 0.02755 0.02771 0.03560 0.03657 Eigenvalues --- 0.04780 0.05072 0.05546 0.08343 0.08627 Eigenvalues --- 0.08961 0.10409 0.14840 0.15061 0.15532 Eigenvalues --- 0.15887 0.15977 0.19451 0.19897 0.20853 Eigenvalues --- 0.21867 0.22146 0.23778 0.25508 0.27030 Eigenvalues --- 0.28876 0.29587 0.30820 0.31889 0.34627 Eigenvalues --- 0.34680 0.34740 0.34745 0.35578 0.35606 Eigenvalues --- 0.35616 0.35817 0.35998 0.37098 0.40721 Eigenvalues --- 0.42810 0.46276 0.46961 0.47234 0.48454 Eigenvalues --- 0.56347 0.94088 0.96584 1.004211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.04292827D-04 EMin= 4.12186716D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06327603 RMS(Int)= 0.00145435 Iteration 2 RMS(Cart)= 0.00269660 RMS(Int)= 0.00027018 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00027017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027017 Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00001493 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00001373 Iteration 4 RMS(Cart)= 0.00000509 RMS(Int)= 0.00001492 Iteration 5 RMS(Cart)= 0.00000297 RMS(Int)= 0.00001567 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001613 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001640 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 0.00030 0.00000 0.00163 0.00169 2.64969 R2 2.62583 0.00004 0.00000 -0.00004 -0.00005 2.62578 R3 2.03248 -0.00030 0.00000 -0.00106 -0.00106 2.03142 R4 2.72917 0.00117 0.00000 0.00368 0.00368 2.73285 R5 2.64802 0.00039 0.00000 0.00142 0.00147 2.64949 R6 2.67738 0.00043 0.00000 0.00213 0.00233 2.67972 R7 2.67845 0.00055 0.00000 -0.00031 -0.00015 2.67829 R8 2.27768 -0.00002 0.00000 -0.00007 -0.00007 2.27762 R9 2.86454 -0.00009 0.00000 -0.00018 -0.00020 2.86434 R10 2.87164 -0.00009 0.00000 -0.00176 -0.00199 2.86965 R11 2.06082 -0.00006 0.00000 -0.00004 -0.00004 2.06078 R12 2.06250 -0.00004 0.00000 -0.00030 -0.00030 2.06220 R13 2.86504 -0.00015 0.00000 -0.00059 -0.00069 2.86434 R14 2.06259 -0.00004 0.00000 -0.00040 -0.00040 2.06219 R15 2.06051 -0.00001 0.00000 0.00026 0.00026 2.06077 R16 2.27734 -0.00001 0.00000 0.00064 0.00064 2.27798 R17 2.62343 -0.00002 0.00000 -0.00019 -0.00024 2.62318 R18 2.04765 -0.00005 0.00000 -0.00001 -0.00001 2.04764 R19 2.62365 -0.00006 0.00000 -0.00053 -0.00059 2.62306 R20 2.04713 0.00001 0.00000 -0.00005 -0.00005 2.04708 R21 2.62576 -0.00001 0.00000 0.00005 0.00006 2.62582 R22 2.04755 -0.00000 0.00000 0.00007 0.00007 2.04762 R23 2.03259 -0.00022 0.00000 -0.00123 -0.00123 2.03136 A1 2.09678 0.00005 0.00000 0.00013 0.00023 2.09700 A2 2.09935 0.00005 0.00000 -0.00036 -0.00041 2.09894 A3 2.08706 -0.00010 0.00000 0.00023 0.00018 2.08724 A4 2.10261 0.00053 0.00000 0.00461 0.00395 2.10656 A5 2.07366 -0.00030 0.00000 -0.00149 -0.00191 2.07175 A6 2.10474 -0.00011 0.00000 0.00077 0.00011 2.10485 A7 2.17607 -0.00022 0.00000 0.00425 0.00253 2.17860 A8 2.17446 0.00053 0.00000 0.00704 0.00532 2.17979 A9 1.92591 -0.00013 0.00000 -0.00026 -0.00134 1.92457 A10 2.20460 0.00059 0.00000 0.00541 0.00526 2.20986 A11 1.90864 -0.00000 0.00000 0.00016 0.00041 1.90905 A12 2.16988 -0.00058 0.00000 -0.00545 -0.00560 2.16428 A13 1.84006 0.00005 0.00000 0.00042 0.00024 1.84030 A14 1.89018 0.00013 0.00000 -0.00051 -0.00046 1.88972 A15 1.88475 -0.00018 0.00000 -0.00113 -0.00109 1.88367 A16 1.99897 -0.00047 0.00000 -0.00575 -0.00570 1.99327 A17 1.97671 0.00047 0.00000 0.00709 0.00712 1.98383 A18 1.86882 -0.00000 0.00000 -0.00020 -0.00022 1.86860 A19 1.83920 0.00022 0.00000 0.00114 0.00088 1.84009 A20 1.98708 -0.00052 0.00000 -0.00342 -0.00336 1.98372 A21 1.98895 0.00044 0.00000 0.00440 0.00446 1.99341 A22 1.88547 0.00009 0.00000 -0.00149 -0.00141 1.88407 A23 1.89002 -0.00027 0.00000 -0.00062 -0.00053 1.88948 A24 1.86886 0.00004 0.00000 -0.00021 -0.00024 1.86862 A25 1.90765 -0.00010 0.00000 0.00168 0.00183 1.90948 A26 2.20546 0.00086 0.00000 0.00398 0.00391 2.20937 A27 2.17007 -0.00076 0.00000 -0.00567 -0.00574 2.16433 A28 2.11244 0.00017 0.00000 0.00187 0.00185 2.11429 A29 2.07224 -0.00013 0.00000 -0.00181 -0.00181 2.07044 A30 2.09849 -0.00004 0.00000 -0.00004 -0.00003 2.09846 A31 2.07390 -0.00012 0.00000 -0.00184 -0.00192 2.07198 A32 2.10461 0.00007 0.00000 0.00093 0.00096 2.10556 A33 2.10466 0.00005 0.00000 0.00094 0.00097 2.10564 A34 2.11276 0.00011 0.00000 0.00139 0.00138 2.11414 A35 2.09839 -0.00002 0.00000 0.00014 0.00015 2.09853 A36 2.07203 -0.00009 0.00000 -0.00152 -0.00152 2.07051 A37 2.09645 0.00011 0.00000 0.00066 0.00076 2.09720 A38 2.09920 0.00001 0.00000 -0.00021 -0.00027 2.09893 A39 2.08748 -0.00012 0.00000 -0.00036 -0.00043 2.08705 D1 3.10116 0.00102 0.00000 0.03479 0.03480 3.13596 D2 0.03008 -0.00096 0.00000 -0.02793 -0.02788 0.00220 D3 -0.04129 0.00107 0.00000 0.03782 0.03782 -0.00347 D4 -3.11237 -0.00092 0.00000 -0.02489 -0.02486 -3.13723 D5 -0.01432 0.00036 0.00000 0.01299 0.01299 -0.00133 D6 3.13274 0.00025 0.00000 0.00841 0.00841 3.14115 D7 3.12812 0.00032 0.00000 0.00997 0.00999 3.13811 D8 -0.00800 0.00021 0.00000 0.00540 0.00541 -0.00259 D9 3.14159 -0.00294 0.00000 0.00000 0.00000 3.14159 D10 -0.13663 -0.00122 0.00000 0.11127 0.11141 -0.02522 D11 -0.07178 -0.00093 0.00000 0.06375 0.06379 -0.00798 D12 2.93318 0.00080 0.00000 0.17502 0.17521 3.10839 D13 -0.02859 0.00095 0.00000 0.02668 0.02663 -0.00196 D14 3.12496 0.00085 0.00000 0.01829 0.01823 -3.14000 D15 -3.09958 -0.00106 0.00000 -0.03627 -0.03615 -3.13573 D16 0.05397 -0.00116 0.00000 -0.04466 -0.04455 0.00942 D17 -0.10402 0.00090 0.00000 0.06978 0.06966 -0.03436 D18 3.04953 0.00083 0.00000 0.05909 0.05890 3.10843 D19 -3.12573 -0.00066 0.00000 -0.02830 -0.02817 3.12928 D20 0.02782 -0.00073 0.00000 -0.03900 -0.03893 -0.01112 D21 -3.08925 -0.00077 0.00000 -0.05050 -0.05049 -3.13974 D22 0.05581 -0.00072 0.00000 -0.04962 -0.04959 0.00621 D23 -0.06741 0.00072 0.00000 0.04725 0.04719 -0.02022 D24 3.07765 0.00077 0.00000 0.04813 0.04809 3.12574 D25 0.02219 0.00044 0.00000 0.01504 0.01501 0.03720 D26 2.16930 -0.00001 0.00000 0.00818 0.00815 2.17745 D27 -2.09577 -0.00004 0.00000 0.00708 0.00708 -2.08869 D28 -3.10773 0.00037 0.00000 0.00451 0.00450 -3.10323 D29 -0.96063 -0.00009 0.00000 -0.00235 -0.00236 -0.96299 D30 1.05749 -0.00012 0.00000 -0.00345 -0.00343 1.05406 D31 -0.05935 -0.00003 0.00000 0.01236 0.01237 -0.04698 D32 2.00367 -0.00007 0.00000 0.00940 0.00938 2.01305 D33 -2.12896 -0.00008 0.00000 0.00993 0.00995 -2.11900 D34 -2.13535 0.00004 0.00000 0.01598 0.01599 -2.11936 D35 -0.07234 0.00000 0.00000 0.01302 0.01301 -0.05933 D36 2.07822 -0.00001 0.00000 0.01354 0.01358 2.09180 D37 1.99769 0.00004 0.00000 0.01508 0.01507 2.01276 D38 -2.22248 -0.00000 0.00000 0.01212 0.01208 -2.21040 D39 -0.07192 -0.00002 0.00000 0.01264 0.01265 -0.05927 D40 0.07857 -0.00041 0.00000 -0.03597 -0.03597 0.04260 D41 -3.06640 -0.00045 0.00000 -0.03681 -0.03682 -3.10322 D42 -2.05149 0.00003 0.00000 -0.03180 -0.03177 -2.08326 D43 1.08672 -0.00001 0.00000 -0.03264 -0.03262 1.05411 D44 2.21324 0.00008 0.00000 -0.03046 -0.03048 2.18276 D45 -0.93173 0.00004 0.00000 -0.03130 -0.03133 -0.96305 D46 -0.00341 0.00025 0.00000 0.00359 0.00358 0.00017 D47 -3.13893 -0.00007 0.00000 -0.00233 -0.00234 -3.14127 D48 3.13263 0.00036 0.00000 0.00823 0.00823 3.14086 D49 -0.00289 0.00004 0.00000 0.00231 0.00231 -0.00058 D50 0.00492 -0.00025 0.00000 -0.00484 -0.00485 0.00008 D51 -3.13311 -0.00035 0.00000 -0.00850 -0.00849 3.14158 D52 3.14044 0.00007 0.00000 0.00108 0.00107 3.14151 D53 0.00241 -0.00003 0.00000 -0.00258 -0.00258 -0.00017 D54 0.01130 -0.00035 0.00000 -0.01048 -0.01046 0.00084 D55 3.14101 -0.00025 0.00000 -0.00215 -0.00211 3.13890 D56 -3.13380 -0.00025 0.00000 -0.00687 -0.00686 -3.14067 D57 -0.00409 -0.00015 0.00000 0.00147 0.00148 -0.00261 Item Value Threshold Converged? Maximum Force 0.001392 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.223398 0.001800 NO RMS Displacement 0.063147 0.001200 NO Predicted change in Energy=-3.270617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609863 -1.203403 0.988126 2 6 0 -0.002764 0.000456 1.373079 3 7 0 1.255081 -0.002185 2.086659 4 6 0 1.944474 1.159920 2.516897 5 8 0 1.612928 2.303352 2.329021 6 6 0 3.196466 0.752849 3.268088 7 6 0 3.229750 -0.764086 3.206424 8 6 0 1.960722 -1.166153 2.481583 9 8 0 1.631125 -2.308438 2.282389 10 1 0 4.077532 -1.161069 2.645601 11 1 0 3.235019 -1.251376 4.181992 12 1 0 4.051376 1.238394 2.796279 13 1 0 3.123126 1.148493 4.282463 14 6 0 -1.821867 -1.187805 0.308770 15 6 0 -2.455817 0.007627 -0.000996 16 6 0 -1.855591 1.199407 0.381254 17 6 0 -0.643763 1.207738 1.061088 18 1 0 -0.199934 2.145319 1.343006 19 1 0 -2.328883 2.146807 0.152080 20 1 0 -3.400755 0.010336 -0.530668 21 1 0 -2.268859 -2.132517 0.022709 22 1 0 -0.142300 -2.143666 1.218073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402154 0.000000 3 N 2.475422 1.446159 0.000000 4 C 3.800931 2.538585 1.418046 0.000000 5 O 4.363042 2.971131 2.345697 1.205262 0.000000 6 C 4.849050 3.793709 2.394750 1.515743 2.406969 7 C 4.456060 3.794051 2.394511 2.414369 3.576748 8 C 2.973164 2.538707 1.417292 2.326398 3.490230 9 O 2.813938 2.971099 2.344893 3.490371 4.612062 10 H 4.971990 4.429139 3.101880 3.154915 4.263415 11 H 4.998620 4.465458 3.141823 3.201936 4.324439 12 H 5.564076 4.471470 3.140360 2.126793 2.701573 13 H 5.506295 4.421956 3.104063 2.122869 2.725864 14 C 1.389504 2.419474 3.746224 4.957112 5.297868 15 C 2.419194 2.811690 4.257835 5.199050 5.220538 16 C 2.773739 2.419539 3.745465 4.359246 4.128331 17 C 2.412483 1.402051 2.474129 2.969956 2.810815 18 H 3.392333 2.154116 2.698492 2.635814 2.069703 19 H 3.857190 3.392417 4.604950 4.982759 4.505714 20 H 3.401320 3.894958 5.341102 6.259447 6.210698 21 H 2.132498 3.392383 4.606122 5.900279 6.329635 22 H 1.074982 2.154242 2.700566 4.117675 4.908259 6 7 8 9 10 6 C 0.000000 7 C 1.518552 0.000000 8 C 2.414171 1.515746 0.000000 9 O 3.576782 2.407169 1.205456 0.000000 10 H 2.197009 1.091262 2.123162 2.726405 0.000000 11 H 2.203094 1.090510 2.126614 2.701545 1.754560 12 H 1.090518 2.203001 3.201830 4.324548 2.404331 13 H 1.091270 2.197086 3.154670 4.263418 2.987354 14 C 6.140632 5.839072 4.362288 4.132087 6.345424 15 C 6.571952 6.573336 5.200650 5.223131 7.145276 16 C 5.835795 6.139836 4.956965 5.298725 6.775033 17 C 4.452542 4.847128 3.799540 4.362360 5.514757 18 H 4.144930 4.868233 4.114686 4.906237 5.561085 19 H 6.494776 6.978590 5.899407 6.330015 7.629014 20 H 7.648869 7.650437 6.261247 6.213680 8.208877 21 H 6.980515 6.499488 4.986910 4.510763 6.935413 22 H 4.872342 4.150602 2.640963 2.074839 4.561833 11 12 13 14 15 11 H 0.000000 12 H 2.964050 0.000000 13 H 2.404576 1.754557 0.000000 14 C 6.370085 6.824158 6.760287 0.000000 15 C 7.174126 7.189095 7.125601 1.388130 0.000000 16 C 6.809277 6.381703 6.325318 2.388550 1.388065 17 C 5.552677 5.005613 4.956836 2.773542 2.419055 18 H 5.603238 4.583465 4.547175 3.848379 3.386011 19 H 7.664519 6.965968 6.912388 3.376574 2.148403 20 H 8.236175 8.252937 8.186737 2.152460 1.083268 21 H 6.954762 7.681218 7.614725 1.083566 2.148426 22 H 4.581188 5.613910 5.558040 2.135755 3.386230 16 17 18 19 20 16 C 0.000000 17 C 1.389522 0.000000 18 H 2.135630 1.074951 0.000000 19 H 1.083555 2.132552 2.439412 0.000000 20 H 2.152446 3.401245 4.279493 2.485873 0.000000 21 H 3.376546 3.857003 4.931888 4.281700 2.485806 22 H 3.848607 3.392347 4.291191 4.932104 4.279644 21 22 21 H 0.000000 22 H 2.439523 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144641 0.6190952 0.4500144 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.1398733306 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006138 0.041847 0.021943 Rot= 0.999952 -0.008424 0.000785 -0.004926 Ang= -1.12 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.888796910 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710035 0.000444999 -0.000012882 2 6 -0.000521513 0.000025276 0.000254649 3 7 -0.000367269 0.000299880 0.000864184 4 6 0.000416745 0.000324501 -0.000635179 5 8 -0.000599995 -0.000227220 -0.000188617 6 6 0.000020061 0.000074719 0.000019548 7 6 -0.000004784 -0.000054882 -0.000009223 8 6 0.000049593 -0.000810137 -0.000190878 9 8 -0.000555518 0.000376966 -0.000318961 10 1 -0.000001895 -0.000017174 0.000003066 11 1 -0.000029135 0.000026279 0.000003543 12 1 -0.000015454 -0.000009763 -0.000017924 13 1 0.000004107 0.000005038 0.000004274 14 6 -0.000023318 -0.000324935 -0.000009634 15 6 0.000147095 -0.000030495 0.000074867 16 6 -0.000000515 0.000298699 0.000005102 17 6 0.000423653 -0.000378981 -0.000027994 18 1 0.000110677 0.000238044 0.000137645 19 1 -0.000008741 -0.000008573 -0.000001788 20 1 0.000015175 -0.000001412 0.000002849 21 1 -0.000006560 0.000014034 0.000001789 22 1 0.000237557 -0.000264864 0.000041566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864184 RMS 0.000279749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172471 RMS 0.000290804 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 31 out of 61 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= -3.19D-04 DEPred=-3.27D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.1548D+00 8.7611D-01 Trust test= 9.74D-01 RLast= 2.92D-01 DXMaxT set to 8.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00517 0.00670 0.01751 0.01948 Eigenvalues --- 0.02046 0.02161 0.02236 0.02274 0.02286 Eigenvalues --- 0.02598 0.02756 0.02769 0.03557 0.03659 Eigenvalues --- 0.04783 0.05061 0.05539 0.08350 0.08637 Eigenvalues --- 0.08965 0.10408 0.14845 0.15061 0.15530 Eigenvalues --- 0.15890 0.15978 0.19550 0.19936 0.20887 Eigenvalues --- 0.21887 0.22194 0.23784 0.25549 0.27120 Eigenvalues --- 0.28876 0.29728 0.30937 0.31894 0.34630 Eigenvalues --- 0.34682 0.34740 0.34746 0.35578 0.35607 Eigenvalues --- 0.35617 0.35821 0.35999 0.37128 0.40889 Eigenvalues --- 0.42805 0.46298 0.46965 0.47270 0.48466 Eigenvalues --- 0.59069 0.94138 0.96689 1.004211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.18401820D-05 EMin= 4.08426601D-04 Quartic linear search produced a step of 0.04962. Iteration 1 RMS(Cart)= 0.01331906 RMS(Int)= 0.00011162 Iteration 2 RMS(Cart)= 0.00015644 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002704 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64969 -0.00062 0.00008 -0.00079 -0.00070 2.64899 R2 2.62578 -0.00008 -0.00000 -0.00000 -0.00001 2.62577 R3 2.03142 0.00034 -0.00005 0.00040 0.00034 2.03176 R4 2.73285 -0.00117 0.00018 -0.00114 -0.00096 2.73189 R5 2.64949 -0.00047 0.00007 -0.00058 -0.00050 2.64899 R6 2.67972 -0.00063 0.00012 -0.00129 -0.00114 2.67858 R7 2.67829 -0.00046 -0.00001 -0.00012 -0.00010 2.67819 R8 2.27762 -0.00002 -0.00000 0.00001 0.00001 2.27762 R9 2.86434 0.00014 -0.00001 0.00029 0.00028 2.86462 R10 2.86965 0.00053 -0.00010 0.00104 0.00091 2.87055 R11 2.06078 -0.00001 -0.00000 0.00033 0.00033 2.06111 R12 2.06220 0.00001 -0.00001 -0.00031 -0.00032 2.06188 R13 2.86434 0.00009 -0.00003 0.00036 0.00031 2.86466 R14 2.06219 0.00000 -0.00002 -0.00031 -0.00033 2.06186 R15 2.06077 -0.00001 0.00001 0.00034 0.00035 2.06111 R16 2.27798 -0.00015 0.00003 -0.00033 -0.00030 2.27768 R17 2.62318 0.00021 -0.00001 0.00020 0.00019 2.62337 R18 2.04764 -0.00001 -0.00000 -0.00006 -0.00006 2.04758 R19 2.62306 0.00026 -0.00003 0.00035 0.00032 2.62338 R20 2.04708 -0.00001 -0.00000 0.00004 0.00004 2.04712 R21 2.62582 -0.00006 0.00000 -0.00002 -0.00002 2.62580 R22 2.04762 -0.00000 0.00000 -0.00006 -0.00005 2.04757 R23 2.03136 0.00029 -0.00006 0.00044 0.00038 2.03174 A1 2.09700 -0.00021 0.00001 -0.00044 -0.00043 2.09658 A2 2.09894 0.00004 -0.00002 0.00010 0.00008 2.09902 A3 2.08724 0.00018 0.00001 0.00034 0.00035 2.08759 A4 2.10656 -0.00087 0.00020 -0.00144 -0.00128 2.10528 A5 2.07175 0.00075 -0.00009 0.00148 0.00136 2.07311 A6 2.10485 0.00012 0.00001 -0.00002 -0.00006 2.10479 A7 2.17860 0.00005 0.00013 -0.00010 -0.00008 2.17852 A8 2.17979 -0.00090 0.00026 -0.00170 -0.00154 2.17824 A9 1.92457 0.00085 -0.00007 0.00201 0.00183 1.92640 A10 2.20986 -0.00055 0.00026 -0.00155 -0.00128 2.20858 A11 1.90905 -0.00038 0.00002 -0.00070 -0.00071 1.90833 A12 2.16428 0.00093 -0.00028 0.00225 0.00199 2.16627 A13 1.84030 -0.00003 0.00001 0.00053 0.00043 1.84074 A14 1.88972 0.00001 -0.00002 -0.00163 -0.00161 1.88811 A15 1.88367 0.00001 -0.00005 0.00162 0.00159 1.88525 A16 1.99327 -0.00000 -0.00028 -0.00271 -0.00297 1.99030 A17 1.98383 0.00002 0.00035 0.00250 0.00288 1.98671 A18 1.86860 0.00000 -0.00001 -0.00026 -0.00029 1.86831 A19 1.84009 -0.00004 0.00004 0.00045 0.00037 1.84046 A20 1.98372 -0.00002 -0.00017 0.00275 0.00262 1.98634 A21 1.99341 0.00003 0.00022 -0.00292 -0.00267 1.99074 A22 1.88407 0.00001 -0.00007 0.00140 0.00136 1.88543 A23 1.88948 0.00001 -0.00003 -0.00146 -0.00145 1.88804 A24 1.86862 0.00000 -0.00001 -0.00018 -0.00021 1.86842 A25 1.90948 -0.00040 0.00009 -0.00094 -0.00090 1.90858 A26 2.20937 -0.00063 0.00019 -0.00121 -0.00100 2.20837 A27 2.16433 0.00103 -0.00028 0.00216 0.00190 2.16623 A28 2.11429 -0.00024 0.00009 -0.00077 -0.00068 2.11360 A29 2.07044 0.00013 -0.00009 0.00074 0.00065 2.07108 A30 2.09846 0.00011 -0.00000 0.00004 0.00004 2.09850 A31 2.07198 0.00021 -0.00010 0.00103 0.00093 2.07291 A32 2.10556 -0.00011 0.00005 -0.00054 -0.00049 2.10507 A33 2.10564 -0.00011 0.00005 -0.00049 -0.00044 2.10520 A34 2.11414 -0.00021 0.00007 -0.00064 -0.00057 2.11357 A35 2.09853 0.00009 0.00001 0.00002 0.00002 2.09856 A36 2.07051 0.00012 -0.00008 0.00063 0.00055 2.07106 A37 2.09720 -0.00030 0.00004 -0.00065 -0.00060 2.09660 A38 2.09893 0.00012 -0.00001 0.00012 0.00010 2.09902 A39 2.08705 0.00018 -0.00002 0.00054 0.00051 2.08756 D1 3.13596 0.00012 0.00173 0.00246 0.00419 3.14016 D2 0.00220 -0.00010 -0.00138 -0.00056 -0.00194 0.00026 D3 -0.00347 0.00010 0.00188 -0.00017 0.00171 -0.00176 D4 -3.13723 -0.00012 -0.00123 -0.00319 -0.00442 3.14153 D5 -0.00133 0.00004 0.00064 0.00025 0.00090 -0.00043 D6 3.14115 0.00002 0.00042 -0.00023 0.00019 3.14134 D7 3.13811 0.00006 0.00050 0.00287 0.00337 3.14148 D8 -0.00259 0.00004 0.00027 0.00239 0.00266 0.00007 D9 3.14159 -0.00046 0.00000 0.00000 0.00000 3.14159 D10 -0.02522 -0.00017 0.00553 0.01126 0.01679 -0.00843 D11 -0.00798 -0.00024 0.00317 0.00308 0.00625 -0.00173 D12 3.10839 0.00005 0.00869 0.01434 0.02304 3.13143 D13 -0.00196 0.00010 0.00132 0.00044 0.00177 -0.00019 D14 -3.14000 0.00006 0.00090 -0.00190 -0.00100 -3.14100 D15 -3.13573 -0.00011 -0.00179 -0.00257 -0.00436 -3.14009 D16 0.00942 -0.00015 -0.00221 -0.00491 -0.00712 0.00230 D17 -0.03436 0.00021 0.00346 0.01855 0.02202 -0.01235 D18 3.10843 0.00014 0.00292 0.01803 0.02096 3.12939 D19 3.12928 -0.00002 -0.00140 0.00875 0.00735 3.13663 D20 -0.01112 -0.00010 -0.00193 0.00823 0.00630 -0.00482 D21 -3.13974 -0.00015 -0.00251 -0.00146 -0.00397 3.13947 D22 0.00621 -0.00017 -0.00246 -0.00437 -0.00683 -0.00062 D23 -0.02022 0.00010 0.00234 0.00837 0.01071 -0.00950 D24 3.12574 0.00008 0.00239 0.00546 0.00785 3.13359 D25 0.03720 0.00005 0.00074 -0.02110 -0.02035 0.01685 D26 2.17745 0.00003 0.00040 -0.02488 -0.02448 2.15297 D27 -2.08869 0.00004 0.00035 -0.02519 -0.02482 -2.11351 D28 -3.10323 -0.00002 0.00022 -0.02160 -0.02137 -3.12461 D29 -0.96299 -0.00004 -0.00012 -0.02538 -0.02550 -0.98849 D30 1.05406 -0.00003 -0.00017 -0.02569 -0.02584 1.02822 D31 -0.04698 0.00001 0.00061 0.02487 0.02549 -0.02148 D32 2.01305 -0.00001 0.00047 0.02837 0.02883 2.04188 D33 -2.11900 0.00000 0.00049 0.02801 0.02852 -2.09048 D34 -2.11936 0.00002 0.00079 0.02804 0.02885 -2.09051 D35 -0.05933 0.00000 0.00065 0.03154 0.03219 -0.02714 D36 2.09180 0.00002 0.00067 0.03118 0.03188 2.12367 D37 2.01276 0.00001 0.00075 0.02855 0.02930 2.04206 D38 -2.21040 -0.00001 0.00060 0.03205 0.03264 -2.17777 D39 -0.05927 0.00000 0.00063 0.03169 0.03232 -0.02695 D40 0.04260 -0.00007 -0.00178 -0.02120 -0.02298 0.01962 D41 -3.10322 -0.00005 -0.00183 -0.01839 -0.02021 -3.12343 D42 -2.08326 -0.00004 -0.00158 -0.02542 -0.02698 -2.11024 D43 1.05411 -0.00002 -0.00162 -0.02261 -0.02421 1.02989 D44 2.18276 -0.00005 -0.00151 -0.02518 -0.02670 2.15606 D45 -0.96305 -0.00003 -0.00155 -0.02237 -0.02393 -0.98699 D46 0.00017 0.00002 0.00018 0.00017 0.00034 0.00051 D47 -3.14127 -0.00001 -0.00012 -0.00033 -0.00045 3.14147 D48 3.14086 0.00004 0.00041 0.00066 0.00107 -3.14126 D49 -0.00058 0.00001 0.00011 0.00016 0.00028 -0.00030 D50 0.00008 -0.00002 -0.00024 -0.00028 -0.00052 -0.00044 D51 3.14158 -0.00003 -0.00042 -0.00014 -0.00056 3.14102 D52 3.14151 0.00001 0.00005 0.00022 0.00027 -3.14140 D53 -0.00017 0.00000 -0.00013 0.00036 0.00023 0.00006 D54 0.00084 -0.00004 -0.00052 -0.00003 -0.00055 0.00029 D55 3.13890 -0.00000 -0.00010 0.00230 0.00220 3.14109 D56 -3.14067 -0.00003 -0.00034 -0.00017 -0.00051 -3.14118 D57 -0.00261 0.00001 0.00007 0.00216 0.00223 -0.00037 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.061175 0.001800 NO RMS Displacement 0.013323 0.001200 NO Predicted change in Energy=-1.700780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611924 -1.203033 0.996049 2 6 0 -0.007834 0.001386 1.382630 3 7 0 1.247887 -0.001262 2.098921 4 6 0 1.935323 1.160375 2.531561 5 8 0 1.591422 2.302934 2.361393 6 6 0 3.200979 0.752814 3.259525 7 6 0 3.228194 -0.765029 3.205964 8 6 0 1.961255 -1.166171 2.476622 9 8 0 1.636417 -2.307106 2.263343 10 1 0 4.077927 -1.171160 2.655069 11 1 0 3.223282 -1.244718 4.185499 12 1 0 4.047289 1.230074 2.763956 13 1 0 3.153295 1.157421 4.271710 14 6 0 -1.819839 -1.188459 0.309435 15 6 0 -2.450821 0.007099 -0.006289 16 6 0 -1.852418 1.199813 0.376517 17 6 0 -0.644769 1.208702 1.063722 18 1 0 -0.202354 2.146411 1.348194 19 1 0 -2.323882 2.146765 0.141919 20 1 0 -3.392391 0.009229 -0.541969 21 1 0 -2.265657 -2.133234 0.021869 22 1 0 -0.144178 -2.142851 1.228278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401783 0.000000 3 N 2.473757 1.445653 0.000000 4 C 3.798942 2.537549 1.417443 0.000000 5 O 4.360127 2.968623 2.344404 1.205267 0.000000 6 C 4.846328 3.792606 2.393784 1.515890 2.408358 7 C 4.452199 3.792599 2.393846 2.415267 3.578368 8 C 2.968957 2.537187 1.417239 2.327339 3.490666 9 O 2.807142 2.967887 2.344122 3.490660 4.611303 10 H 4.974743 4.437049 3.112409 3.168921 4.282323 11 H 4.988299 4.455216 3.130842 3.190426 4.310007 12 H 5.545608 4.456652 3.129714 2.125856 2.710049 13 H 5.520740 4.435756 3.113541 2.124049 2.720470 14 C 1.389500 2.418852 3.744682 4.955412 5.295004 15 C 2.418810 2.810217 4.255869 5.197017 5.216945 16 C 2.774223 2.418880 3.744482 4.358067 4.125123 17 C 2.412908 1.401785 2.473418 2.968798 2.807462 18 H 3.392716 2.154101 2.698015 2.634821 2.066084 19 H 3.857652 3.392063 4.604499 4.982387 4.503338 20 H 3.400893 3.893504 5.339156 6.257496 6.207172 21 H 2.132870 3.392056 4.604828 5.898699 6.326929 22 H 1.075163 2.154105 2.698568 4.115115 4.905229 6 7 8 9 10 6 C 0.000000 7 C 1.519032 0.000000 8 C 2.415028 1.515911 0.000000 9 O 3.578177 2.408379 1.205297 0.000000 10 H 2.199109 1.091089 2.124187 2.721176 0.000000 11 H 2.201831 1.090694 2.125827 2.709519 1.754436 12 H 1.090690 2.201528 3.189998 4.309821 2.403897 13 H 1.091100 2.199372 3.168971 4.282220 2.981738 14 C 6.138419 5.835393 4.358196 4.124904 6.347121 15 C 6.569968 6.570081 5.196906 5.216540 7.148124 16 C 5.835097 6.138321 4.955040 5.294390 6.781025 17 C 4.451872 4.846097 3.798378 4.359336 5.522680 18 H 4.144631 4.867899 4.114335 4.904323 5.570906 19 H 6.495125 6.977998 5.898202 6.326244 7.635948 20 H 7.647013 7.647131 6.257395 6.206778 8.210970 21 H 6.978238 6.495602 4.982751 4.503400 6.935444 22 H 4.868359 4.145181 2.635359 2.066121 4.561370 11 12 13 14 15 11 H 0.000000 12 H 2.970584 0.000000 13 H 2.404704 1.754374 0.000000 14 C 6.360826 6.804202 6.777524 0.000000 15 C 7.164745 7.169055 7.143573 1.388228 0.000000 16 C 6.800500 6.364536 6.342829 2.389436 1.388235 17 C 5.543156 4.990657 4.971831 2.774188 2.418801 18 H 5.593302 4.572036 4.559103 3.849238 3.386279 19 H 7.656612 6.950339 6.930616 3.377253 2.148546 20 H 8.227300 8.232159 8.205843 2.152270 1.083287 21 H 6.946490 7.660559 7.632470 1.083535 2.148512 22 H 4.570731 5.594938 5.570243 2.136113 3.386302 16 17 18 19 20 16 C 0.000000 17 C 1.389513 0.000000 18 H 2.136098 1.075152 0.000000 19 H 1.083528 2.132862 2.440488 0.000000 20 H 2.152353 3.400942 4.279790 2.485654 0.000000 21 H 3.377240 3.857626 4.932719 4.282079 2.485477 22 H 3.849284 3.392725 4.291332 4.932757 4.279733 21 22 21 H 0.000000 22 H 2.440530 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144257 0.6198710 0.4503802 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3211754060 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.001630 0.013360 0.003917 Rot= 0.999996 -0.002468 0.000299 -0.001381 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.888817405 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245568 0.000140475 -0.000080218 2 6 -0.000128435 0.000054069 0.000042863 3 7 -0.000185223 0.000030752 0.000255960 4 6 0.000155543 0.000029555 -0.000261311 5 8 -0.000149893 -0.000073562 -0.000013401 6 6 0.000023770 0.000102711 0.000015981 7 6 -0.000041480 -0.000063527 -0.000009507 8 6 0.000040038 -0.000142909 0.000008283 9 8 -0.000084914 0.000059664 -0.000081848 10 1 -0.000002335 0.000024698 0.000008263 11 1 -0.000010765 0.000021114 0.000022312 12 1 0.000010230 0.000010514 -0.000022800 13 1 0.000008056 -0.000053652 -0.000002905 14 6 -0.000019065 -0.000059316 0.000016657 15 6 0.000025338 0.000000647 -0.000033243 16 6 -0.000003526 0.000051898 0.000013031 17 6 0.000109707 -0.000150688 0.000050138 18 1 0.000017008 0.000072126 0.000015588 19 1 -0.000010004 0.000000185 0.000005599 20 1 -0.000000557 0.000007203 0.000012070 21 1 -0.000000234 0.000001087 0.000003018 22 1 0.000001172 -0.000063046 0.000035470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261311 RMS 0.000082523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245868 RMS 0.000059418 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 31 out of 61 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= -2.05D-05 DEPred=-1.70D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.4734D+00 3.9591D-01 Trust test= 1.21D+00 RLast= 1.32D-01 DXMaxT set to 8.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00036 0.00487 0.00669 0.01751 0.01957 Eigenvalues --- 0.02066 0.02158 0.02236 0.02287 0.02310 Eigenvalues --- 0.02605 0.02758 0.02774 0.03553 0.03659 Eigenvalues --- 0.04788 0.05059 0.05531 0.08326 0.08635 Eigenvalues --- 0.08982 0.10426 0.14853 0.15042 0.15548 Eigenvalues --- 0.15889 0.15978 0.19573 0.19947 0.20887 Eigenvalues --- 0.21865 0.22223 0.23748 0.25517 0.26970 Eigenvalues --- 0.28874 0.29523 0.30856 0.31896 0.34638 Eigenvalues --- 0.34678 0.34740 0.34749 0.35578 0.35607 Eigenvalues --- 0.35619 0.35836 0.35997 0.37123 0.40817 Eigenvalues --- 0.42809 0.46243 0.46963 0.47237 0.48500 Eigenvalues --- 0.55282 0.94326 0.97114 1.004121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.86777166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59159 -0.59159 Iteration 1 RMS(Cart)= 0.00726385 RMS(Int)= 0.00003840 Iteration 2 RMS(Cart)= 0.00004345 RMS(Int)= 0.00001916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001916 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64899 -0.00015 -0.00041 0.00013 -0.00029 2.64870 R2 2.62577 0.00001 -0.00000 0.00008 0.00008 2.62585 R3 2.03176 0.00006 0.00020 -0.00012 0.00009 2.03185 R4 2.73189 -0.00025 -0.00057 0.00026 -0.00031 2.73158 R5 2.64899 -0.00014 -0.00030 0.00007 -0.00023 2.64876 R6 2.67858 -0.00016 -0.00067 0.00037 -0.00028 2.67830 R7 2.67819 -0.00006 -0.00006 0.00008 0.00003 2.67823 R8 2.27762 -0.00003 0.00000 -0.00004 -0.00004 2.27758 R9 2.86462 0.00002 0.00016 -0.00009 0.00008 2.86469 R10 2.87055 0.00011 0.00054 -0.00024 0.00027 2.87083 R11 2.06111 0.00002 0.00019 0.00010 0.00029 2.06140 R12 2.06188 -0.00002 -0.00019 -0.00012 -0.00031 2.06157 R13 2.86466 0.00001 0.00019 -0.00019 -0.00001 2.86464 R14 2.06186 -0.00002 -0.00019 -0.00010 -0.00029 2.06157 R15 2.06111 0.00001 0.00021 0.00007 0.00027 2.06139 R16 2.27768 -0.00002 -0.00018 0.00012 -0.00005 2.27763 R17 2.62337 0.00005 0.00011 -0.00006 0.00005 2.62342 R18 2.04758 -0.00000 -0.00003 0.00002 -0.00002 2.04757 R19 2.62338 0.00004 0.00019 -0.00013 0.00006 2.62344 R20 2.04712 -0.00001 0.00002 -0.00002 0.00001 2.04712 R21 2.62580 -0.00001 -0.00001 0.00003 0.00002 2.62582 R22 2.04757 0.00000 -0.00003 0.00003 -0.00000 2.04757 R23 2.03174 0.00007 0.00022 -0.00010 0.00012 2.03187 A1 2.09658 -0.00004 -0.00025 0.00017 -0.00008 2.09650 A2 2.09902 0.00004 0.00005 0.00020 0.00025 2.09927 A3 2.08759 0.00001 0.00021 -0.00037 -0.00017 2.08742 A4 2.10528 -0.00011 -0.00076 0.00049 -0.00028 2.10500 A5 2.07311 0.00014 0.00081 -0.00052 0.00029 2.07340 A6 2.10479 -0.00003 -0.00003 0.00003 -0.00001 2.10479 A7 2.17852 -0.00010 -0.00005 -0.00026 -0.00033 2.17819 A8 2.17824 -0.00004 -0.00091 0.00093 0.00000 2.17825 A9 1.92640 0.00015 0.00108 -0.00068 0.00035 1.92675 A10 2.20858 -0.00016 -0.00076 0.00034 -0.00039 2.20819 A11 1.90833 -0.00003 -0.00042 0.00045 -0.00002 1.90831 A12 2.16627 0.00019 0.00118 -0.00079 0.00041 2.16669 A13 1.84074 -0.00004 0.00026 -0.00022 -0.00006 1.84068 A14 1.88811 0.00001 -0.00095 -0.00003 -0.00095 1.88715 A15 1.88525 0.00003 0.00094 0.00023 0.00119 1.88645 A16 1.99030 0.00002 -0.00175 0.00034 -0.00139 1.98891 A17 1.98671 -0.00003 0.00171 -0.00059 0.00114 1.98785 A18 1.86831 0.00001 -0.00017 0.00029 0.00011 1.86842 A19 1.84046 0.00001 0.00022 0.00010 0.00021 1.84067 A20 1.98634 -0.00003 0.00155 -0.00015 0.00142 1.98777 A21 1.99074 -0.00000 -0.00158 -0.00025 -0.00181 1.98893 A22 1.88543 0.00000 0.00080 0.00024 0.00108 1.88650 A23 1.88804 0.00001 -0.00086 -0.00008 -0.00090 1.88714 A24 1.86842 0.00002 -0.00012 0.00016 0.00003 1.86845 A25 1.90858 -0.00009 -0.00053 0.00037 -0.00022 1.90836 A26 2.20837 -0.00010 -0.00059 0.00034 -0.00022 2.20815 A27 2.16623 0.00019 0.00112 -0.00071 0.00045 2.16668 A28 2.11360 -0.00004 -0.00040 0.00028 -0.00013 2.11347 A29 2.07108 0.00002 0.00038 -0.00027 0.00012 2.07120 A30 2.09850 0.00002 0.00002 -0.00001 0.00001 2.09851 A31 2.07291 0.00002 0.00055 -0.00043 0.00012 2.07303 A32 2.10507 -0.00000 -0.00029 0.00028 -0.00001 2.10506 A33 2.10520 -0.00002 -0.00026 0.00015 -0.00011 2.10509 A34 2.11357 -0.00004 -0.00034 0.00023 -0.00011 2.11346 A35 2.09856 0.00001 0.00001 -0.00004 -0.00002 2.09854 A36 2.07106 0.00002 0.00033 -0.00019 0.00013 2.07119 A37 2.09660 -0.00004 -0.00036 0.00027 -0.00009 2.09651 A38 2.09902 0.00004 0.00006 0.00018 0.00024 2.09926 A39 2.08756 0.00000 0.00030 -0.00045 -0.00015 2.08741 D1 3.14016 0.00003 0.00248 -0.00119 0.00129 3.14144 D2 0.00026 -0.00002 -0.00115 0.00108 -0.00007 0.00020 D3 -0.00176 0.00005 0.00101 0.00089 0.00190 0.00014 D4 3.14153 -0.00000 -0.00262 0.00317 0.00055 -3.14110 D5 -0.00043 0.00002 0.00053 -0.00015 0.00038 -0.00005 D6 3.14134 0.00001 0.00011 0.00020 0.00031 -3.14153 D7 3.14148 -0.00000 0.00199 -0.00222 -0.00023 3.14125 D8 0.00007 -0.00001 0.00157 -0.00187 -0.00030 -0.00023 D9 3.14159 -0.00014 0.00000 0.00000 0.00000 -3.14159 D10 -0.00843 -0.00006 0.00993 -0.00201 0.00792 -0.00051 D11 -0.00173 -0.00009 0.00370 -0.00232 0.00138 -0.00035 D12 3.13143 -0.00000 0.01363 -0.00432 0.00930 3.14072 D13 -0.00019 0.00002 0.00104 -0.00108 -0.00003 -0.00023 D14 -3.14100 0.00002 -0.00059 -0.00010 -0.00069 3.14150 D15 -3.14009 -0.00003 -0.00258 0.00119 -0.00139 -3.14147 D16 0.00230 -0.00003 -0.00421 0.00217 -0.00205 0.00025 D17 -0.01235 0.00008 0.01303 -0.00227 0.01076 -0.00159 D18 3.12939 0.00005 0.01240 -0.00216 0.01025 3.13963 D19 3.13663 0.00001 0.00435 -0.00052 0.00382 3.14046 D20 -0.00482 -0.00003 0.00372 -0.00041 0.00331 -0.00151 D21 3.13947 -0.00004 -0.00235 0.00258 0.00023 3.13971 D22 -0.00062 -0.00004 -0.00404 0.00312 -0.00092 -0.00154 D23 -0.00950 0.00004 0.00634 0.00082 0.00717 -0.00234 D24 3.13359 0.00004 0.00465 0.00136 0.00601 3.13960 D25 0.01685 0.00001 -0.01204 -0.00017 -0.01220 0.00465 D26 2.15297 0.00001 -0.01448 0.00010 -0.01439 2.13858 D27 -2.11351 0.00005 -0.01468 0.00054 -0.01414 -2.12765 D28 -3.12461 -0.00002 -0.01264 -0.00006 -0.01270 -3.13730 D29 -0.98849 -0.00002 -0.01509 0.00021 -0.01489 -1.00337 D30 1.02822 0.00001 -0.01529 0.00065 -0.01463 1.01358 D31 -0.02148 0.00001 0.01508 0.00063 0.01572 -0.00577 D32 2.04188 0.00000 0.01706 0.00090 0.01796 2.05984 D33 -2.09048 -0.00001 0.01687 0.00080 0.01769 -2.07280 D34 -2.09051 0.00001 0.01707 0.00062 0.01770 -2.07281 D35 -0.02714 0.00001 0.01904 0.00090 0.01994 -0.00720 D36 2.12367 0.00000 0.01886 0.00079 0.01967 2.14335 D37 2.04206 0.00001 0.01733 0.00044 0.01776 2.05982 D38 -2.17777 0.00001 0.01931 0.00071 0.02000 -2.15776 D39 -0.02695 -0.00000 0.01912 0.00061 0.01973 -0.00721 D40 0.01962 -0.00003 -0.01359 -0.00089 -0.01448 0.00514 D41 -3.12343 -0.00003 -0.01196 -0.00141 -0.01336 -3.13679 D42 -2.11024 0.00000 -0.01596 -0.00090 -0.01685 -2.12709 D43 1.02989 -0.00000 -0.01432 -0.00141 -0.01572 1.01417 D44 2.15606 -0.00002 -0.01580 -0.00117 -0.01698 2.13909 D45 -0.98699 -0.00002 -0.01416 -0.00169 -0.01585 -1.00284 D46 0.00051 -0.00001 0.00020 -0.00078 -0.00058 -0.00007 D47 3.14147 0.00000 -0.00027 0.00031 0.00004 3.14151 D48 -3.14126 -0.00000 0.00063 -0.00114 -0.00051 3.14141 D49 -0.00030 0.00001 0.00016 -0.00005 0.00011 -0.00019 D50 -0.00044 0.00000 -0.00031 0.00078 0.00048 0.00003 D51 3.14102 0.00000 -0.00033 0.00098 0.00064 -3.14152 D52 -3.14140 -0.00000 0.00016 -0.00031 -0.00015 -3.14155 D53 0.00006 -0.00001 0.00014 -0.00012 0.00002 0.00009 D54 0.00029 -0.00001 -0.00032 0.00015 -0.00017 0.00011 D55 3.14109 -0.00001 0.00130 -0.00082 0.00048 3.14158 D56 -3.14118 -0.00001 -0.00030 -0.00004 -0.00034 -3.14152 D57 -0.00037 -0.00001 0.00132 -0.00101 0.00031 -0.00006 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.034518 0.001800 NO RMS Displacement 0.007264 0.001200 NO Predicted change in Energy=-1.942747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612675 -1.203015 0.998081 2 6 0 -0.009649 0.001333 1.385994 3 7 0 1.245051 -0.001547 2.103742 4 6 0 1.931328 1.160078 2.537766 5 8 0 1.581490 2.302108 2.376526 6 6 0 3.203651 0.753107 3.254432 7 6 0 3.226889 -0.765175 3.207748 8 6 0 1.962766 -1.166337 2.473564 9 8 0 1.642243 -2.306873 2.251949 10 1 0 4.078923 -1.177539 2.665407 11 1 0 3.213473 -1.238798 4.190312 12 1 0 4.045440 1.224819 2.745689 13 1 0 3.169497 1.163688 4.264581 14 6 0 -1.819016 -1.188446 0.308625 15 6 0 -2.448924 0.007236 -0.008888 16 6 0 -1.851527 1.199965 0.375552 17 6 0 -0.645536 1.208692 1.065686 18 1 0 -0.204111 2.146455 1.351759 19 1 0 -2.322588 2.146898 0.140078 20 1 0 -3.389264 0.009490 -0.546729 21 1 0 -2.264392 -2.133163 0.020219 22 1 0 -0.145867 -2.142976 1.231823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401631 0.000000 3 N 2.473289 1.445491 0.000000 4 C 3.798261 2.537057 1.417294 0.000000 5 O 4.358940 2.967565 2.344019 1.205246 0.000000 6 C 4.845810 3.792298 2.393680 1.515930 2.408636 7 C 4.451582 3.792295 2.393666 2.415358 3.578616 8 C 2.968382 2.537062 1.417257 2.327512 3.490687 9 O 2.806304 2.967565 2.343983 3.490704 4.611065 10 H 4.979128 4.443316 3.119175 3.176934 4.292851 11 H 4.983074 4.448667 3.123979 3.182673 4.300139 12 H 5.535932 4.448532 3.123819 2.125299 2.714384 13 H 5.529568 4.443456 3.119373 2.124845 2.717079 14 C 1.389540 2.418700 3.744287 4.954767 5.293735 15 C 2.418781 2.809945 4.255436 5.196258 5.215446 16 C 2.774276 2.418724 3.744205 4.357379 4.123618 17 C 2.412878 1.401665 2.473168 2.968099 2.805977 18 H 3.392781 2.154191 2.698048 2.634322 2.064643 19 H 3.857705 3.391968 4.604329 4.981819 4.501958 20 H 3.400890 3.893235 5.338726 6.256729 6.205636 21 H 2.132970 3.391944 4.604460 5.898096 6.325711 22 H 1.075208 2.154155 2.698262 4.114655 4.904374 6 7 8 9 10 6 C 0.000000 7 C 1.519177 0.000000 8 C 2.415329 1.515904 0.000000 9 O 3.578610 2.408628 1.205269 0.000000 10 H 2.200101 1.090936 2.124865 2.717306 0.000000 11 H 2.200830 1.090839 2.125263 2.714185 1.754449 12 H 1.090843 2.200818 3.182642 4.300231 2.403933 13 H 1.090937 2.200159 3.176941 4.292783 2.977542 14 C 6.137964 5.834829 4.357674 4.124040 6.351396 15 C 6.569413 6.569491 5.196426 5.215758 7.153204 16 C 5.834592 6.137868 4.954783 5.293885 6.787209 17 C 4.451338 4.845643 3.798173 4.358939 5.529351 18 H 4.144205 4.867654 4.114413 4.904233 5.578440 19 H 6.494704 6.977641 5.898046 6.325818 7.642547 20 H 7.646458 7.646547 6.256913 6.205981 8.215879 21 H 6.977835 6.495067 4.982220 4.502509 6.938868 22 H 4.868010 4.144647 2.634782 2.065153 4.564656 11 12 13 14 15 11 H 0.000000 12 H 2.974645 0.000000 13 H 2.404035 1.754436 0.000000 14 C 6.355783 6.793746 6.787296 0.000000 15 C 7.158814 7.158699 7.153081 1.388255 0.000000 16 C 6.793687 6.355501 6.351106 2.389570 1.388265 17 C 5.535833 4.982763 4.978899 2.774251 2.418763 18 H 5.585446 4.566305 4.564165 3.849365 3.386267 19 H 7.649530 6.941990 6.938388 3.377353 2.148559 20 H 8.221552 8.221427 8.215730 2.152291 1.083290 21 H 6.942375 7.649720 7.642708 1.083526 2.148536 22 H 4.566767 5.585776 5.578825 2.136083 3.386273 16 17 18 19 20 16 C 0.000000 17 C 1.389523 0.000000 18 H 2.136072 1.075218 0.000000 19 H 1.083526 2.132952 2.440515 0.000000 20 H 2.152317 3.400884 4.279728 2.485561 0.000000 21 H 3.377346 3.857679 4.932838 4.282135 2.485504 22 H 3.849381 3.392779 4.291503 4.932853 4.279717 21 22 21 H 0.000000 22 H 2.440539 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144654 0.6200469 0.4504701 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3665057662 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000366 0.006990 0.001191 Rot= 0.999999 -0.001352 0.000100 -0.000770 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.888819544 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012701 0.000011022 -0.000008215 2 6 -0.000019169 0.000029184 0.000029818 3 7 -0.000011201 0.000010103 0.000008163 4 6 0.000028924 -0.000036069 -0.000008391 5 8 -0.000009524 0.000014208 -0.000002588 6 6 -0.000001154 0.000050516 -0.000008047 7 6 -0.000004915 -0.000036565 0.000010330 8 6 0.000008903 -0.000012248 -0.000000063 9 8 -0.000012695 0.000009931 -0.000015688 10 1 -0.000001905 0.000006158 -0.000005450 11 1 0.000000143 0.000010885 0.000008039 12 1 0.000003166 -0.000009890 -0.000006415 13 1 -0.000002815 -0.000014139 0.000002638 14 6 0.000005016 -0.000001374 0.000008582 15 6 -0.000009144 0.000002662 -0.000008724 16 6 -0.000001502 -0.000009216 0.000006058 17 6 0.000008255 -0.000015427 -0.000006703 18 1 -0.000006504 -0.000000747 -0.000002426 19 1 0.000000266 0.000002208 -0.000000330 20 1 0.000001267 0.000001285 0.000004548 21 1 0.000003078 -0.000003326 -0.000001238 22 1 0.000008807 -0.000009162 -0.000003896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050516 RMS 0.000013325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057184 RMS 0.000011425 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.14D-06 DEPred=-1.94D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 1.4734D+00 2.3644D-01 Trust test= 1.10D+00 RLast= 7.88D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00031 0.00501 0.00677 0.01745 0.01962 Eigenvalues --- 0.02056 0.02150 0.02237 0.02284 0.02301 Eigenvalues --- 0.02599 0.02759 0.02773 0.03551 0.03656 Eigenvalues --- 0.04791 0.05059 0.05529 0.08256 0.08626 Eigenvalues --- 0.08999 0.10400 0.14843 0.15057 0.15543 Eigenvalues --- 0.15890 0.15978 0.19571 0.19954 0.20855 Eigenvalues --- 0.21885 0.22238 0.23754 0.25481 0.27041 Eigenvalues --- 0.28863 0.29484 0.30788 0.31880 0.34638 Eigenvalues --- 0.34676 0.34739 0.34749 0.35578 0.35607 Eigenvalues --- 0.35619 0.35837 0.35993 0.37168 0.40853 Eigenvalues --- 0.42810 0.46299 0.46959 0.47263 0.48509 Eigenvalues --- 0.55658 0.94365 0.97254 1.004661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.49584341D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28527 -0.31350 0.02823 Iteration 1 RMS(Cart)= 0.00180642 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64870 -0.00001 -0.00006 0.00004 -0.00002 2.64868 R2 2.62585 -0.00001 0.00002 -0.00002 -0.00000 2.62585 R3 2.03185 0.00001 0.00001 -0.00000 0.00001 2.03186 R4 2.73158 -0.00001 -0.00006 0.00004 -0.00002 2.73156 R5 2.64876 -0.00001 -0.00005 0.00001 -0.00004 2.64872 R6 2.67830 -0.00001 -0.00005 -0.00001 -0.00005 2.67825 R7 2.67823 -0.00001 0.00001 0.00003 0.00005 2.67828 R8 2.27758 0.00002 -0.00001 0.00003 0.00002 2.27761 R9 2.86469 -0.00001 0.00001 -0.00005 -0.00004 2.86466 R10 2.87083 0.00002 0.00005 0.00005 0.00010 2.87093 R11 2.06140 0.00000 0.00007 -0.00001 0.00006 2.06145 R12 2.06157 -0.00000 -0.00008 0.00001 -0.00007 2.06150 R13 2.86464 -0.00000 -0.00001 -0.00000 -0.00001 2.86463 R14 2.06157 -0.00000 -0.00007 0.00001 -0.00007 2.06150 R15 2.06139 0.00000 0.00007 0.00000 0.00007 2.06146 R16 2.27763 -0.00000 -0.00001 -0.00001 -0.00002 2.27761 R17 2.62342 0.00000 0.00001 -0.00001 -0.00000 2.62342 R18 2.04757 0.00000 -0.00000 0.00001 0.00001 2.04757 R19 2.62344 0.00000 0.00001 -0.00000 0.00001 2.62345 R20 2.04712 -0.00000 0.00000 -0.00001 -0.00001 2.04711 R21 2.62582 0.00000 0.00001 0.00000 0.00001 2.62583 R22 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R23 2.03187 -0.00000 0.00002 -0.00002 0.00000 2.03187 A1 2.09650 0.00001 -0.00001 0.00004 0.00003 2.09653 A2 2.09927 -0.00000 0.00007 -0.00005 0.00002 2.09929 A3 2.08742 -0.00000 -0.00006 0.00001 -0.00005 2.08737 A4 2.10500 -0.00006 -0.00004 -0.00006 -0.00011 2.10489 A5 2.07340 0.00000 0.00004 -0.00005 -0.00001 2.07339 A6 2.10479 0.00006 -0.00000 0.00012 0.00012 2.10490 A7 2.17819 0.00004 -0.00009 0.00015 0.00006 2.17825 A8 2.17825 -0.00005 0.00004 -0.00013 -0.00008 2.17816 A9 1.92675 0.00001 0.00005 -0.00002 0.00002 1.92677 A10 2.20819 -0.00001 -0.00008 0.00001 -0.00006 2.20812 A11 1.90831 0.00000 0.00001 0.00001 0.00002 1.90833 A12 2.16669 0.00000 0.00006 -0.00002 0.00004 2.16673 A13 1.84068 -0.00000 -0.00003 0.00003 -0.00001 1.84067 A14 1.88715 0.00000 -0.00023 0.00003 -0.00019 1.88696 A15 1.88645 0.00000 0.00029 0.00000 0.00030 1.88675 A16 1.98891 -0.00000 -0.00031 -0.00013 -0.00044 1.98847 A17 1.98785 -0.00001 0.00024 0.00001 0.00025 1.98810 A18 1.86842 0.00001 0.00004 0.00006 0.00010 1.86852 A19 1.84067 -0.00001 0.00005 -0.00005 -0.00001 1.84066 A20 1.98777 -0.00000 0.00033 0.00000 0.00034 1.98810 A21 1.98893 -0.00000 -0.00044 -0.00004 -0.00048 1.98846 A22 1.88650 0.00000 0.00027 -0.00000 0.00027 1.88677 A23 1.88714 0.00001 -0.00022 0.00003 -0.00019 1.88695 A24 1.86845 0.00001 0.00001 0.00006 0.00007 1.86852 A25 1.90836 0.00000 -0.00004 0.00003 -0.00001 1.90834 A26 2.20815 -0.00002 -0.00004 -0.00003 -0.00006 2.20809 A27 2.16668 0.00002 0.00007 -0.00000 0.00007 2.16675 A28 2.11347 -0.00000 -0.00002 0.00001 -0.00001 2.11346 A29 2.07120 -0.00000 0.00001 -0.00004 -0.00002 2.07117 A30 2.09851 0.00000 0.00000 0.00003 0.00003 2.09855 A31 2.07303 -0.00001 0.00001 -0.00004 -0.00003 2.07300 A32 2.10506 0.00001 0.00001 0.00002 0.00003 2.10510 A33 2.10509 0.00000 -0.00002 0.00002 -0.00000 2.10509 A34 2.11346 0.00001 -0.00002 0.00004 0.00003 2.11348 A35 2.09854 -0.00000 -0.00001 0.00000 -0.00000 2.09853 A36 2.07119 -0.00000 0.00002 -0.00004 -0.00002 2.07117 A37 2.09651 -0.00000 -0.00001 0.00000 -0.00001 2.09651 A38 2.09926 0.00001 0.00006 -0.00001 0.00005 2.09931 A39 2.08741 -0.00000 -0.00006 0.00001 -0.00005 2.08737 D1 3.14144 0.00000 0.00025 -0.00009 0.00016 -3.14158 D2 0.00020 -0.00001 0.00004 -0.00017 -0.00013 0.00006 D3 0.00014 0.00000 0.00049 -0.00050 -0.00000 0.00014 D4 -3.14110 -0.00001 0.00028 -0.00058 -0.00030 -3.14140 D5 -0.00005 0.00000 0.00008 -0.00005 0.00003 -0.00002 D6 -3.14153 -0.00000 0.00008 -0.00015 -0.00007 3.14159 D7 3.14125 0.00000 -0.00016 0.00035 0.00019 3.14144 D8 -0.00023 0.00000 -0.00016 0.00026 0.00010 -0.00013 D9 -3.14159 -0.00002 0.00000 0.00000 -0.00000 -3.14159 D10 -0.00051 -0.00001 0.00178 -0.00167 0.00012 -0.00040 D11 -0.00035 -0.00001 0.00022 0.00008 0.00030 -0.00005 D12 3.14072 -0.00000 0.00200 -0.00158 0.00042 3.14114 D13 -0.00023 0.00001 -0.00006 0.00024 0.00018 -0.00005 D14 3.14150 0.00000 -0.00017 0.00017 0.00000 3.14150 D15 -3.14147 -0.00000 -0.00027 0.00015 -0.00012 3.14159 D16 0.00025 -0.00001 -0.00038 0.00009 -0.00029 -0.00004 D17 -0.00159 0.00000 0.00245 -0.00128 0.00117 -0.00042 D18 3.13963 0.00000 0.00233 -0.00097 0.00137 3.14100 D19 3.14046 -0.00000 0.00088 0.00018 0.00107 3.14152 D20 -0.00151 -0.00000 0.00077 0.00049 0.00126 -0.00025 D21 3.13971 0.00000 0.00018 0.00111 0.00129 3.14099 D22 -0.00154 -0.00000 -0.00007 0.00106 0.00099 -0.00055 D23 -0.00234 0.00001 0.00174 -0.00035 0.00139 -0.00095 D24 3.13960 0.00000 0.00149 -0.00040 0.00109 3.14069 D25 0.00465 -0.00000 -0.00291 -0.00043 -0.00334 0.00131 D26 2.13858 -0.00001 -0.00341 -0.00055 -0.00396 2.13462 D27 -2.12765 0.00001 -0.00333 -0.00046 -0.00379 -2.13144 D28 -3.13730 -0.00000 -0.00302 -0.00013 -0.00315 -3.14045 D29 -1.00337 -0.00001 -0.00353 -0.00025 -0.00377 -1.00715 D30 1.01358 0.00001 -0.00345 -0.00016 -0.00360 1.00998 D31 -0.00577 0.00000 0.00376 0.00021 0.00398 -0.00179 D32 2.05984 -0.00000 0.00431 0.00018 0.00449 2.06433 D33 -2.07280 -0.00000 0.00424 0.00023 0.00448 -2.06832 D34 -2.07281 0.00000 0.00424 0.00023 0.00446 -2.06835 D35 -0.00720 -0.00000 0.00478 0.00020 0.00498 -0.00223 D36 2.14335 -0.00000 0.00471 0.00025 0.00496 2.14831 D37 2.05982 0.00000 0.00424 0.00024 0.00448 2.06430 D38 -2.15776 -0.00000 0.00478 0.00021 0.00499 -2.15277 D39 -0.00721 -0.00000 0.00472 0.00026 0.00498 -0.00223 D40 0.00514 -0.00001 -0.00348 0.00007 -0.00341 0.00173 D41 -3.13679 -0.00000 -0.00324 0.00012 -0.00312 -3.13991 D42 -2.12709 0.00000 -0.00404 0.00009 -0.00395 -2.13104 D43 1.01417 0.00000 -0.00380 0.00014 -0.00366 1.01051 D44 2.13909 -0.00001 -0.00409 0.00001 -0.00408 2.13501 D45 -1.00284 -0.00001 -0.00385 0.00006 -0.00379 -1.00663 D46 -0.00007 0.00000 -0.00018 0.00021 0.00004 -0.00003 D47 3.14151 0.00000 0.00002 -0.00001 0.00001 3.14153 D48 3.14141 0.00000 -0.00018 0.00031 0.00013 3.14155 D49 -0.00019 0.00000 0.00002 0.00009 0.00011 -0.00008 D50 0.00003 -0.00000 0.00015 -0.00014 0.00001 0.00004 D51 -3.14152 -0.00000 0.00020 -0.00026 -0.00006 -3.14158 D52 -3.14155 0.00000 -0.00005 0.00008 0.00003 -3.14152 D53 0.00009 -0.00000 -0.00000 -0.00004 -0.00004 0.00005 D54 0.00011 -0.00000 -0.00003 -0.00008 -0.00011 0.00000 D55 3.14158 -0.00000 0.00008 -0.00002 0.00006 -3.14155 D56 -3.14152 -0.00000 -0.00008 0.00003 -0.00005 -3.14157 D57 -0.00006 0.00000 0.00003 0.00010 0.00012 0.00006 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008037 0.001800 NO RMS Displacement 0.001807 0.001200 NO Predicted change in Energy=-7.454309D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612336 -1.202871 0.997732 2 6 0 -0.009750 0.001504 1.386208 3 7 0 1.244976 -0.001408 2.103885 4 6 0 1.930992 1.160103 2.538533 5 8 0 1.580252 2.302096 2.378916 6 6 0 3.204410 0.753111 3.253200 7 6 0 3.226171 -0.765316 3.208857 8 6 0 1.963041 -1.166278 2.472872 9 8 0 1.643234 -2.306687 2.249625 10 1 0 4.078933 -1.179714 2.669289 11 1 0 3.209884 -1.236987 4.192356 12 1 0 4.045515 1.222843 2.741436 13 1 0 3.173222 1.165559 4.262645 14 6 0 -1.818617 -1.188453 0.308170 15 6 0 -2.448896 0.007142 -0.008937 16 6 0 -1.851881 1.199905 0.376002 17 6 0 -0.645928 1.208765 1.066209 18 1 0 -0.204889 2.146588 1.352685 19 1 0 -2.323190 2.146788 0.140815 20 1 0 -3.389191 0.009325 -0.546849 21 1 0 -2.263578 -2.133224 0.019291 22 1 0 -0.145174 -2.142788 1.230978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401622 0.000000 3 N 2.473196 1.445478 0.000000 4 C 3.798188 2.537062 1.417266 0.000000 5 O 4.358888 2.967541 2.343967 1.205257 0.000000 6 C 4.845674 3.792282 2.393660 1.515911 2.408655 7 C 4.451367 3.792262 2.393669 2.415380 3.578668 8 C 2.968155 2.537018 1.417283 2.327528 3.490698 9 O 2.805930 2.967422 2.343963 3.490688 4.611026 10 H 4.980226 4.445099 3.120801 3.178913 4.295430 11 H 4.981582 4.446839 3.122376 3.180682 4.297601 12 H 5.533550 4.446739 3.122224 2.125163 2.715461 13 H 5.531687 4.445247 3.120927 2.125024 2.716193 14 C 1.389539 2.418711 3.744232 4.954776 5.293792 15 C 2.418774 2.809964 4.255442 5.196378 5.215620 16 C 2.774230 2.418704 3.744230 4.357551 4.123837 17 C 2.412842 1.401642 2.473218 2.968269 2.806145 18 H 3.392769 2.154202 2.698202 2.634649 2.064960 19 H 3.857661 3.391940 4.604368 4.982035 4.502231 20 H 3.400893 3.893249 5.338727 6.256853 6.205825 21 H 2.132956 3.391941 4.604359 5.898050 6.325735 22 H 1.075215 2.154164 2.698146 4.114517 4.904268 6 7 8 9 10 6 C 0.000000 7 C 1.519230 0.000000 8 C 2.415360 1.515896 0.000000 9 O 3.578659 2.408660 1.205259 0.000000 10 H 2.200353 1.090900 2.125032 2.716399 0.000000 11 H 2.200576 1.090875 2.125145 2.715300 1.754497 12 H 1.090875 2.200587 3.180680 4.297723 2.403872 13 H 1.090901 2.200352 3.178882 4.295301 2.976474 14 C 6.137889 5.834631 4.357450 4.123604 6.352642 15 C 6.569466 6.569420 5.196295 5.215404 7.155004 16 C 5.834722 6.137897 4.954727 5.293627 6.789426 17 C 4.451478 4.845728 3.798190 4.358800 5.531637 18 H 4.144521 4.867929 4.114586 4.904255 5.581116 19 H 6.494894 6.977725 5.898023 6.325587 7.644997 20 H 7.646514 7.646464 6.256768 6.205600 8.217678 21 H 6.977678 6.494755 4.981902 4.501961 6.939677 22 H 4.867785 4.144321 2.634472 2.064681 4.565012 11 12 13 14 15 11 H 0.000000 12 H 2.975603 0.000000 13 H 2.403854 1.754495 0.000000 14 C 6.354139 6.791405 6.789529 0.000000 15 C 7.156851 7.156806 7.155177 1.388255 0.000000 16 C 6.791500 6.354140 6.352860 2.389552 1.388268 17 C 5.533695 4.981588 4.980459 2.774252 2.418788 18 H 5.583278 4.565947 4.565295 3.849367 3.386268 19 H 7.647211 6.940989 6.939945 3.377341 2.148561 20 H 8.219559 8.219508 8.217869 2.152308 1.083286 21 H 6.940929 7.647085 7.645051 1.083529 2.148559 22 H 4.565813 5.583084 5.581031 2.136058 3.386255 16 17 18 19 20 16 C 0.000000 17 C 1.389528 0.000000 18 H 2.136048 1.075219 0.000000 19 H 1.083528 2.132945 2.440457 0.000000 20 H 2.152314 3.400898 4.279708 2.485556 0.000000 21 H 3.377349 3.857683 4.932842 4.282152 2.485566 22 H 3.849341 3.392758 4.291517 4.932816 4.279709 21 22 21 H 0.000000 22 H 2.440473 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144819 0.6200571 0.4504766 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3697776316 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000051 0.001373 0.000055 Rot= 1.000000 -0.000248 0.000001 -0.000137 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888819627 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007926 -0.000007146 -0.000011395 2 6 0.000001350 0.000010505 0.000008245 3 7 -0.000001197 -0.000008176 0.000011745 4 6 0.000002641 -0.000013140 -0.000004768 5 8 -0.000002304 0.000005475 -0.000005340 6 6 0.000002442 0.000014674 -0.000001902 7 6 0.000000077 -0.000010378 0.000005397 8 6 -0.000002197 0.000013066 -0.000001860 9 8 0.000009134 -0.000007515 -0.000001504 10 1 -0.000001323 0.000000951 -0.000003530 11 1 0.000001231 0.000003752 -0.000000327 12 1 0.000000264 -0.000004041 -0.000001041 13 1 -0.000002071 -0.000002511 -0.000000140 14 6 0.000005306 -0.000000237 0.000006359 15 6 -0.000003161 0.000006422 -0.000002716 16 6 -0.000001900 -0.000005355 0.000000609 17 6 -0.000001034 0.000001917 0.000001225 18 1 0.000001299 -0.000000837 0.000000834 19 1 -0.000000276 0.000000608 0.000000773 20 1 -0.000000664 0.000000112 0.000002597 21 1 0.000000061 -0.000000359 0.000000284 22 1 0.000000250 0.000002216 -0.000003544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014674 RMS 0.000005270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027308 RMS 0.000004808 Search for a local minimum. Step number 5 out of a maximum of 129 on scan point 31 out of 61 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= -8.32D-08 DEPred=-7.45D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.92D-02 DXMaxT set to 8.76D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00027 0.00483 0.00664 0.01756 0.01958 Eigenvalues --- 0.02066 0.02116 0.02237 0.02287 0.02312 Eigenvalues --- 0.02602 0.02761 0.02777 0.03548 0.03681 Eigenvalues --- 0.04768 0.05059 0.05524 0.08132 0.08611 Eigenvalues --- 0.08991 0.10414 0.14841 0.15054 0.15548 Eigenvalues --- 0.15890 0.15978 0.19488 0.19973 0.20814 Eigenvalues --- 0.21888 0.22261 0.23753 0.25517 0.27087 Eigenvalues --- 0.28785 0.29584 0.30838 0.31856 0.34630 Eigenvalues --- 0.34685 0.34746 0.34750 0.35575 0.35607 Eigenvalues --- 0.35619 0.35828 0.35981 0.37138 0.40831 Eigenvalues --- 0.42809 0.46291 0.47014 0.47261 0.48508 Eigenvalues --- 0.56503 0.95094 1.00371 1.034661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.57435688D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10653 -0.02725 -0.11502 0.03575 Iteration 1 RMS(Cart)= 0.00041556 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64868 0.00001 0.00000 0.00001 0.00001 2.64870 R2 2.62585 -0.00000 0.00001 -0.00001 -0.00001 2.62584 R3 2.03186 -0.00000 -0.00000 0.00000 -0.00000 2.03186 R4 2.73156 0.00000 0.00001 -0.00001 0.00000 2.73156 R5 2.64872 0.00000 -0.00000 0.00000 -0.00000 2.64871 R6 2.67825 -0.00001 0.00001 -0.00002 -0.00001 2.67823 R7 2.67828 0.00000 0.00001 -0.00002 -0.00001 2.67827 R8 2.27761 0.00001 -0.00000 0.00001 0.00001 2.27762 R9 2.86466 -0.00000 -0.00001 -0.00001 -0.00002 2.86464 R10 2.87093 0.00000 -0.00000 0.00004 0.00004 2.87097 R11 2.06145 -0.00000 0.00002 -0.00001 0.00000 2.06146 R12 2.06150 -0.00000 -0.00002 0.00001 -0.00001 2.06149 R13 2.86463 0.00000 -0.00001 0.00001 -0.00000 2.86462 R14 2.06150 -0.00000 -0.00002 0.00000 -0.00002 2.06149 R15 2.06146 -0.00000 0.00002 -0.00001 0.00001 2.06147 R16 2.27761 0.00000 0.00000 0.00000 0.00001 2.27762 R17 2.62342 0.00000 -0.00000 0.00001 0.00001 2.62343 R18 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R19 2.62345 -0.00000 -0.00001 0.00000 -0.00001 2.62344 R20 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R21 2.62583 0.00000 0.00000 -0.00000 0.00000 2.62583 R22 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R23 2.03187 0.00000 -0.00000 0.00000 -0.00000 2.03187 A1 2.09653 -0.00000 0.00001 -0.00001 -0.00000 2.09653 A2 2.09929 0.00000 0.00002 -0.00002 -0.00000 2.09928 A3 2.08737 -0.00000 -0.00003 0.00004 0.00000 2.08738 A4 2.10489 0.00002 0.00001 0.00000 0.00002 2.10491 A5 2.07339 -0.00000 -0.00003 0.00002 -0.00001 2.07338 A6 2.10490 -0.00001 0.00001 -0.00002 -0.00001 2.10489 A7 2.17825 -0.00003 -0.00002 -0.00003 -0.00005 2.17820 A8 2.17816 0.00003 0.00005 -0.00000 0.00005 2.17821 A9 1.92677 -0.00000 -0.00004 0.00003 0.00000 1.92677 A10 2.20812 -0.00001 0.00001 -0.00003 -0.00002 2.20811 A11 1.90833 0.00001 0.00003 -0.00001 0.00002 1.90835 A12 2.16673 0.00000 -0.00003 0.00004 0.00000 2.16673 A13 1.84067 -0.00000 -0.00002 0.00000 -0.00002 1.84065 A14 1.88696 0.00000 -0.00004 0.00003 -0.00001 1.88695 A15 1.88675 0.00000 0.00007 -0.00002 0.00005 1.88679 A16 1.98847 -0.00000 -0.00005 -0.00005 -0.00010 1.98837 A17 1.98810 0.00000 0.00001 0.00002 0.00003 1.98813 A18 1.86852 0.00000 0.00003 0.00002 0.00005 1.86857 A19 1.84066 0.00000 0.00000 -0.00001 -0.00000 1.84066 A20 1.98810 -0.00000 0.00006 0.00001 0.00006 1.98816 A21 1.98846 -0.00000 -0.00010 -0.00001 -0.00011 1.98834 A22 1.88677 -0.00000 0.00007 -0.00002 0.00005 1.88682 A23 1.88695 0.00000 -0.00004 0.00001 -0.00003 1.88692 A24 1.86852 0.00000 0.00002 0.00002 0.00004 1.86856 A25 1.90834 -0.00000 0.00001 -0.00001 0.00000 1.90834 A26 2.20809 0.00001 0.00001 -0.00000 0.00001 2.20810 A27 2.16675 -0.00001 -0.00002 0.00002 -0.00001 2.16675 A28 2.11346 0.00000 0.00001 -0.00001 0.00001 2.11347 A29 2.07117 -0.00000 -0.00002 0.00000 -0.00001 2.07116 A30 2.09855 -0.00000 0.00000 0.00000 0.00001 2.09855 A31 2.07300 -0.00000 -0.00003 0.00002 -0.00001 2.07299 A32 2.10510 0.00000 0.00002 -0.00001 0.00001 2.10511 A33 2.10509 0.00000 0.00001 -0.00001 -0.00000 2.10509 A34 2.11348 0.00000 0.00001 -0.00001 0.00001 2.11349 A35 2.09853 -0.00000 -0.00000 0.00001 0.00000 2.09854 A36 2.07117 -0.00000 -0.00001 0.00000 -0.00001 2.07116 A37 2.09651 0.00000 0.00001 -0.00001 0.00000 2.09651 A38 2.09931 -0.00000 0.00002 -0.00002 0.00000 2.09931 A39 2.08737 0.00000 -0.00004 0.00003 -0.00000 2.08736 D1 -3.14158 -0.00000 -0.00003 -0.00008 -0.00011 3.14149 D2 0.00006 -0.00000 0.00005 -0.00007 -0.00002 0.00004 D3 0.00014 -0.00000 0.00009 -0.00025 -0.00016 -0.00002 D4 -3.14140 -0.00000 0.00017 -0.00024 -0.00007 -3.14147 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 3.14159 0.00000 0.00001 -0.00003 -0.00001 3.14157 D7 3.14144 0.00000 -0.00012 0.00018 0.00006 3.14151 D8 -0.00013 0.00000 -0.00011 0.00014 0.00003 -0.00010 D9 -3.14159 -0.00001 0.00000 0.00000 -0.00000 -3.14159 D10 -0.00040 -0.00000 0.00004 0.00003 0.00007 -0.00032 D11 -0.00005 -0.00001 -0.00008 -0.00001 -0.00009 -0.00014 D12 3.14114 -0.00000 -0.00004 0.00002 -0.00002 3.14113 D13 -0.00005 0.00000 -0.00005 0.00006 0.00002 -0.00004 D14 3.14150 0.00000 -0.00002 0.00002 -0.00000 3.14150 D15 3.14159 0.00000 0.00003 0.00007 0.00011 -3.14149 D16 -0.00004 -0.00000 0.00006 0.00003 0.00009 0.00005 D17 -0.00042 -0.00000 0.00019 -0.00029 -0.00010 -0.00052 D18 3.14100 0.00000 0.00021 -0.00021 0.00000 3.14100 D19 3.14152 -0.00000 0.00015 -0.00032 -0.00017 3.14136 D20 -0.00025 -0.00000 0.00017 -0.00024 -0.00006 -0.00031 D21 3.14099 0.00000 0.00030 0.00021 0.00051 3.14151 D22 -0.00055 0.00000 0.00028 0.00021 0.00049 -0.00006 D23 -0.00095 0.00000 0.00033 0.00024 0.00058 -0.00037 D24 3.14069 0.00000 0.00031 0.00025 0.00056 3.14125 D25 0.00131 0.00000 -0.00060 0.00013 -0.00046 0.00085 D26 2.13462 -0.00000 -0.00069 0.00009 -0.00060 2.13402 D27 -2.13144 0.00000 -0.00064 0.00012 -0.00052 -2.13196 D28 -3.14045 0.00000 -0.00058 0.00022 -0.00036 -3.14082 D29 -1.00715 -0.00000 -0.00067 0.00017 -0.00050 -1.00764 D30 1.00998 0.00000 -0.00062 0.00020 -0.00042 1.00956 D31 -0.00179 0.00000 0.00076 0.00001 0.00077 -0.00102 D32 2.06433 -0.00000 0.00087 -0.00001 0.00086 2.06519 D33 -2.06832 -0.00000 0.00086 0.00001 0.00087 -2.06745 D34 -2.06835 0.00000 0.00085 0.00001 0.00085 -2.06749 D35 -0.00223 -0.00000 0.00096 -0.00002 0.00094 -0.00128 D36 2.14831 -0.00000 0.00095 0.00000 0.00095 2.14926 D37 2.06430 0.00000 0.00084 -0.00000 0.00084 2.06514 D38 -2.15277 -0.00000 0.00095 -0.00002 0.00093 -2.15184 D39 -0.00223 -0.00000 0.00094 -0.00000 0.00094 -0.00130 D40 0.00173 -0.00000 -0.00069 -0.00015 -0.00084 0.00088 D41 -3.13991 -0.00000 -0.00067 -0.00015 -0.00082 -3.14074 D42 -2.13104 -0.00000 -0.00079 -0.00015 -0.00094 -2.13198 D43 1.01051 -0.00000 -0.00077 -0.00015 -0.00092 1.00959 D44 2.13501 -0.00000 -0.00083 -0.00017 -0.00099 2.13401 D45 -1.00663 -0.00000 -0.00081 -0.00017 -0.00097 -1.00760 D46 -0.00003 0.00000 -0.00005 0.00006 0.00000 -0.00003 D47 3.14153 0.00000 0.00002 -0.00001 0.00001 3.14154 D48 3.14155 0.00000 -0.00006 0.00009 0.00003 3.14158 D49 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00004 D50 0.00004 -0.00000 0.00006 -0.00006 -0.00001 0.00003 D51 -3.14158 -0.00000 0.00006 -0.00007 -0.00001 -3.14158 D52 -3.14152 -0.00000 -0.00002 0.00000 -0.00002 -3.14153 D53 0.00005 -0.00000 -0.00001 -0.00000 -0.00002 0.00003 D54 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 D55 -3.14155 0.00000 -0.00003 0.00005 0.00002 -3.14154 D56 -3.14157 -0.00000 -0.00001 0.00001 -0.00000 -3.14157 D57 0.00006 0.00000 -0.00004 0.00006 0.00002 0.00008 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002153 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-7.765372D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612266 -1.202890 0.997537 2 6 0 -0.009680 0.001468 1.386094 3 7 0 1.245061 -0.001464 2.103746 4 6 0 1.931007 1.160067 2.538430 5 8 0 1.580220 2.302046 2.378771 6 6 0 3.204465 0.753153 3.253053 7 6 0 3.225986 -0.765312 3.209231 8 6 0 1.963248 -1.166297 2.472591 9 8 0 1.643795 -2.306706 2.248817 10 1 0 4.079032 -1.180099 2.670428 11 1 0 3.208901 -1.236545 4.192933 12 1 0 4.045565 1.222482 2.740909 13 1 0 3.173553 1.165986 4.262341 14 6 0 -1.818625 -1.188434 0.308120 15 6 0 -2.448990 0.007172 -0.008784 16 6 0 -1.851969 1.199908 0.376218 17 6 0 -0.645937 1.208737 1.066292 18 1 0 -0.204910 2.146545 1.352830 19 1 0 -2.323329 2.146806 0.141190 20 1 0 -3.389352 0.009387 -0.546576 21 1 0 -2.263562 -2.133197 0.019171 22 1 0 -0.145012 -2.142813 1.230574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401629 0.000000 3 N 2.473213 1.445478 0.000000 4 C 3.798178 2.537025 1.417260 0.000000 5 O 4.358827 2.967465 2.343955 1.205262 0.000000 6 C 4.845708 3.792268 2.393662 1.515903 2.408653 7 C 4.451432 3.792271 2.393664 2.415374 3.578672 8 C 2.968231 2.537045 1.417278 2.327519 3.490690 9 O 2.806051 2.967481 2.343967 3.490686 4.611022 10 H 4.980699 4.445580 3.121171 3.179279 4.295865 11 H 4.981265 4.446379 3.121986 3.180274 4.297140 12 H 5.533278 4.446506 3.121994 2.125148 2.715608 13 H 5.531992 4.445433 3.121146 2.125047 2.716096 14 C 1.389535 2.418714 3.744241 4.954743 5.293694 15 C 2.418778 2.809973 4.255452 5.196329 5.215496 16 C 2.774228 2.418705 3.744227 4.357482 4.123693 17 C 2.412841 1.401639 2.473210 2.968197 2.806012 18 H 3.392770 2.154200 2.698190 2.634564 2.064806 19 H 3.857659 3.391936 4.604356 4.981946 4.502062 20 H 3.400898 3.893258 5.338736 6.256800 6.205690 21 H 2.132944 3.391940 4.604364 5.898022 6.325642 22 H 1.075215 2.154168 2.698167 4.114530 4.904238 6 7 8 9 10 6 C 0.000000 7 C 1.519250 0.000000 8 C 2.415374 1.515894 0.000000 9 O 3.578676 2.408655 1.205263 0.000000 10 H 2.200406 1.090892 2.125058 2.716133 0.000000 11 H 2.200521 1.090881 2.125126 2.715583 1.754518 12 H 1.090877 2.200537 3.180300 4.297188 2.403848 13 H 1.090894 2.200387 3.179243 4.295815 2.976272 14 C 6.137901 5.834688 4.357521 4.123735 6.353183 15 C 6.569446 6.569453 5.196355 5.215524 7.155618 16 C 5.834663 6.137889 4.954754 5.293707 6.790037 17 C 4.451412 4.845704 3.798198 4.358850 5.532190 18 H 4.144421 4.867873 4.114572 4.904279 5.581647 19 H 6.494803 6.977694 5.898036 6.325658 7.645625 20 H 7.646488 7.646499 6.256831 6.205729 8.218318 21 H 6.977702 6.494824 4.981977 4.502096 6.940177 22 H 4.867857 4.144420 2.634568 2.064827 4.565364 11 12 13 14 15 11 H 0.000000 12 H 2.975768 0.000000 13 H 2.403793 1.754524 0.000000 14 C 6.353748 6.791149 6.789772 0.000000 15 C 7.156325 7.156608 7.155302 1.388259 0.000000 16 C 6.790878 6.353989 6.352871 2.389546 1.388265 17 C 5.533088 4.981438 4.980468 2.774248 2.418790 18 H 5.582615 4.565873 4.565169 3.849362 3.386267 19 H 7.646520 6.940874 6.939856 3.377340 2.148562 20 H 8.219017 8.219316 8.217976 2.152316 1.083284 21 H 6.940614 7.646798 7.645346 1.083529 2.148568 22 H 4.565701 5.582764 5.581454 2.136057 3.386260 16 17 18 19 20 16 C 0.000000 17 C 1.389530 0.000000 18 H 2.136047 1.075218 0.000000 19 H 1.083529 2.132940 2.440445 0.000000 20 H 2.152310 3.400898 4.279703 2.485556 0.000000 21 H 3.377348 3.857680 4.932837 4.282159 2.485585 22 H 3.849339 3.392756 4.291518 4.932814 4.279716 21 22 21 H 0.000000 22 H 2.440460 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144842 0.6200570 0.4504768 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3698163889 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000005 0.000194 -0.000126 Rot= 1.000000 -0.000042 -0.000014 -0.000026 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888819636 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000230 -0.000001397 -0.000008128 2 6 -0.000001887 0.000003814 0.000007656 3 7 -0.000002020 -0.000003454 0.000009021 4 6 0.000001971 -0.000002213 -0.000009506 5 8 0.000004262 0.000001823 0.000002071 6 6 0.000001148 -0.000002503 -0.000000291 7 6 0.000001489 0.000002207 0.000002814 8 6 -0.000004310 0.000003580 -0.000002012 9 8 0.000002983 -0.000001305 -0.000001467 10 1 -0.000000408 -0.000000675 -0.000001648 11 1 0.000001517 -0.000000194 -0.000001958 12 1 -0.000000099 0.000000384 0.000000369 13 1 -0.000000013 0.000001201 -0.000000911 14 6 0.000003842 -0.000002631 0.000003162 15 6 -0.000001089 0.000004502 -0.000000178 16 6 -0.000001632 -0.000003600 0.000000483 17 6 -0.000004078 0.000002809 -0.000000515 18 1 -0.000000481 -0.000002225 -0.000000557 19 1 -0.000000751 -0.000000043 0.000000676 20 1 -0.000000895 -0.000000792 0.000001539 21 1 -0.000001197 0.000000653 0.000000396 22 1 0.000001417 0.000000062 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009506 RMS 0.000002911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009763 RMS 0.000002135 Search for a local minimum. Step number 6 out of a maximum of 129 on scan point 31 out of 61 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= -9.17D-09 DEPred=-7.77D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.85D-03 DXMaxT set to 8.76D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00029 0.00473 0.00520 0.01756 0.01902 Eigenvalues --- 0.02058 0.02089 0.02240 0.02292 0.02322 Eigenvalues --- 0.02605 0.02760 0.02778 0.03534 0.03665 Eigenvalues --- 0.04754 0.05059 0.05513 0.08324 0.08621 Eigenvalues --- 0.08972 0.10427 0.14863 0.15067 0.15567 Eigenvalues --- 0.15882 0.15977 0.19279 0.20009 0.20778 Eigenvalues --- 0.21886 0.22184 0.23753 0.25548 0.26921 Eigenvalues --- 0.28693 0.29599 0.30829 0.31805 0.34628 Eigenvalues --- 0.34680 0.34738 0.34753 0.35574 0.35607 Eigenvalues --- 0.35620 0.35836 0.35967 0.37026 0.40862 Eigenvalues --- 0.42809 0.46217 0.46952 0.47258 0.48493 Eigenvalues --- 0.55405 0.95316 1.00263 1.139881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.85408054D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.40328 -0.51829 0.11502 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014333 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64870 0.00000 0.00001 0.00000 0.00001 2.64870 R2 2.62584 -0.00000 -0.00000 -0.00001 -0.00001 2.62583 R3 2.03186 0.00000 -0.00000 0.00000 -0.00000 2.03186 R4 2.73156 0.00000 0.00000 0.00000 0.00001 2.73156 R5 2.64871 0.00000 0.00000 -0.00000 0.00000 2.64872 R6 2.67823 0.00000 0.00000 -0.00000 -0.00000 2.67823 R7 2.67827 -0.00000 -0.00001 0.00000 -0.00001 2.67826 R8 2.27762 0.00000 0.00000 0.00000 0.00000 2.27762 R9 2.86464 0.00000 -0.00000 0.00000 0.00000 2.86464 R10 2.87097 -0.00000 0.00000 -0.00001 -0.00000 2.87096 R11 2.06146 -0.00000 -0.00001 0.00000 -0.00001 2.06145 R12 2.06149 0.00000 0.00000 -0.00000 0.00000 2.06149 R13 2.86462 0.00000 -0.00000 0.00000 0.00000 2.86463 R14 2.06149 0.00000 0.00000 0.00000 0.00000 2.06149 R15 2.06147 -0.00000 -0.00000 -0.00000 -0.00001 2.06146 R16 2.27762 0.00000 0.00000 -0.00000 0.00000 2.27762 R17 2.62343 0.00000 0.00000 0.00000 0.00001 2.62344 R18 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R19 2.62344 -0.00000 -0.00000 -0.00000 -0.00001 2.62343 R20 2.04711 0.00000 -0.00000 -0.00000 -0.00000 2.04711 R21 2.62583 0.00000 -0.00000 0.00000 0.00000 2.62583 R22 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R23 2.03187 -0.00000 -0.00000 -0.00000 -0.00000 2.03187 A1 2.09653 0.00000 -0.00000 0.00001 0.00000 2.09653 A2 2.09928 -0.00000 -0.00000 -0.00000 -0.00001 2.09928 A3 2.08738 -0.00000 0.00001 -0.00000 0.00000 2.08738 A4 2.10491 -0.00001 0.00002 -0.00003 -0.00001 2.10490 A5 2.07338 -0.00000 -0.00000 -0.00000 -0.00000 2.07338 A6 2.10489 0.00001 -0.00002 0.00003 0.00002 2.10491 A7 2.17820 0.00001 -0.00003 0.00003 0.00000 2.17820 A8 2.17821 -0.00001 0.00003 -0.00002 0.00000 2.17822 A9 1.92677 -0.00000 -0.00000 -0.00000 -0.00000 1.92677 A10 2.20811 0.00001 -0.00000 0.00001 0.00001 2.20812 A11 1.90835 0.00000 0.00000 0.00000 0.00001 1.90835 A12 2.16673 -0.00001 -0.00000 -0.00001 -0.00002 2.16671 A13 1.84065 0.00000 -0.00001 0.00000 -0.00000 1.84065 A14 1.88695 -0.00000 0.00002 0.00001 0.00002 1.88697 A15 1.88679 -0.00000 -0.00001 -0.00001 -0.00003 1.88677 A16 1.98837 -0.00000 0.00001 0.00001 0.00002 1.98839 A17 1.98813 0.00000 -0.00002 0.00000 -0.00001 1.98812 A18 1.86857 -0.00000 0.00001 -0.00001 0.00000 1.86857 A19 1.84066 -0.00000 0.00000 -0.00000 -0.00000 1.84066 A20 1.98816 0.00000 -0.00001 0.00000 -0.00001 1.98815 A21 1.98834 0.00000 0.00001 0.00001 0.00002 1.98836 A22 1.88682 -0.00000 -0.00001 -0.00001 -0.00002 1.88680 A23 1.88692 0.00000 0.00001 0.00000 0.00001 1.88694 A24 1.86856 -0.00000 0.00001 -0.00000 0.00000 1.86856 A25 1.90834 0.00000 0.00000 0.00000 0.00000 1.90835 A26 2.20810 0.00000 0.00001 0.00000 0.00001 2.20811 A27 2.16675 -0.00000 -0.00001 -0.00000 -0.00002 2.16673 A28 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A29 2.07116 0.00000 -0.00000 0.00001 0.00000 2.07116 A30 2.09855 -0.00000 -0.00000 -0.00000 -0.00000 2.09855 A31 2.07299 -0.00000 -0.00000 -0.00000 -0.00000 2.07299 A32 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10511 A33 2.10509 0.00000 0.00000 0.00000 0.00000 2.10509 A34 2.11349 0.00000 -0.00000 0.00001 0.00000 2.11349 A35 2.09854 -0.00000 0.00000 -0.00000 -0.00000 2.09854 A36 2.07116 -0.00000 -0.00000 -0.00000 -0.00000 2.07116 A37 2.09651 0.00000 0.00000 -0.00000 -0.00000 2.09651 A38 2.09931 -0.00000 -0.00001 0.00000 -0.00001 2.09931 A39 2.08736 0.00000 0.00000 0.00000 0.00001 2.08737 D1 3.14149 0.00000 -0.00006 -0.00002 -0.00008 3.14141 D2 0.00004 -0.00000 0.00001 -0.00005 -0.00004 0.00000 D3 -0.00002 0.00000 -0.00006 -0.00002 -0.00009 -0.00011 D4 -3.14147 -0.00000 0.00001 -0.00005 -0.00004 -3.14152 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 3.14151 0.00000 0.00000 0.00002 0.00003 3.14154 D8 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00007 D9 -3.14159 -0.00001 -0.00000 0.00000 -0.00000 -3.14159 D10 -0.00032 -0.00000 0.00002 -0.00013 -0.00011 -0.00043 D11 -0.00014 -0.00000 -0.00007 0.00003 -0.00004 -0.00018 D12 3.14113 -0.00000 -0.00006 -0.00010 -0.00015 3.14098 D13 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001 D14 3.14150 0.00000 -0.00000 0.00004 0.00004 3.14154 D15 -3.14149 -0.00000 0.00006 0.00001 0.00007 -3.14142 D16 0.00005 -0.00000 0.00007 0.00002 0.00008 0.00013 D17 -0.00052 0.00000 -0.00018 -0.00006 -0.00023 -0.00075 D18 3.14100 0.00000 -0.00016 -0.00008 -0.00024 3.14076 D19 3.14136 -0.00000 -0.00019 0.00005 -0.00014 3.14122 D20 -0.00031 -0.00000 -0.00017 0.00003 -0.00014 -0.00045 D21 3.14151 -0.00000 0.00006 0.00009 0.00015 -3.14153 D22 -0.00006 -0.00000 0.00008 0.00010 0.00018 0.00012 D23 -0.00037 0.00000 0.00007 -0.00002 0.00005 -0.00032 D24 3.14125 0.00000 0.00010 -0.00001 0.00009 3.14133 D25 0.00085 0.00000 0.00020 -0.00002 0.00018 0.00102 D26 2.13402 0.00000 0.00021 -0.00001 0.00021 2.13423 D27 -2.13196 -0.00000 0.00023 -0.00002 0.00021 -2.13176 D28 -3.14082 0.00000 0.00022 -0.00005 0.00017 -3.14065 D29 -1.00764 0.00000 0.00023 -0.00003 0.00020 -1.00744 D30 1.00956 -0.00000 0.00025 -0.00004 0.00020 1.00976 D31 -0.00102 0.00000 -0.00015 0.00001 -0.00014 -0.00116 D32 2.06519 -0.00000 -0.00017 -0.00001 -0.00018 2.06501 D33 -2.06745 -0.00000 -0.00016 -0.00000 -0.00017 -2.06762 D34 -2.06749 0.00000 -0.00017 -0.00001 -0.00018 -2.06767 D35 -0.00128 -0.00000 -0.00019 -0.00002 -0.00021 -0.00150 D36 2.14926 -0.00000 -0.00019 -0.00002 -0.00020 2.14905 D37 2.06514 0.00000 -0.00018 -0.00001 -0.00018 2.06495 D38 -2.15184 -0.00000 -0.00020 -0.00002 -0.00022 -2.15206 D39 -0.00130 -0.00000 -0.00020 -0.00002 -0.00021 -0.00151 D40 0.00088 -0.00000 0.00005 0.00001 0.00006 0.00094 D41 -3.14074 -0.00000 0.00003 0.00000 0.00003 -3.14071 D42 -2.13198 -0.00000 0.00008 0.00001 0.00009 -2.13189 D43 1.00959 -0.00000 0.00005 0.00001 0.00006 1.00964 D44 2.13401 -0.00000 0.00007 0.00002 0.00009 2.13410 D45 -1.00760 -0.00000 0.00004 0.00001 0.00006 -1.00755 D46 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D47 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D48 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D49 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D50 0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 D51 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D52 -3.14153 -0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D53 0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 D54 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 D55 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 D56 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D57 0.00008 -0.00000 -0.00001 -0.00001 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.275580D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0752 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4455 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4016 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4173 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4173 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2053 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5159 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5193 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5159 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2053 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3883 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0835 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3883 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0752 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.1222 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.28 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.5978 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6025 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.796 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.6015 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8019 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.8023 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.3958 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.5152 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.3404 -DE/DX = 0.0 ! ! A12 A(5,4,6) 124.1445 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4617 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.1141 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.1053 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.9253 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.9117 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0612 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4621 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.9134 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.9237 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.1068 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.1128 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0606 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.34 -DE/DX = 0.0 ! ! A26 A(3,8,9) 126.5146 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.1454 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.093 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.6687 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2383 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.7736 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.6138 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.6126 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.0939 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2373 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.6688 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.1212 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2818 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.597 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.9943 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) 0.0023 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) -179.9932 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) -0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -180.0012 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9951 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.0056 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -0.0184 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -0.0081 -DE/DX = 0.0 ! ! D12 D(17,2,3,8) 179.9734 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) -0.0021 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) 179.9947 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) -179.994 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) 0.0027 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0298 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 179.9661 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 179.9864 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) -0.0177 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -180.005 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -0.0035 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.0212 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.9803 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.0485 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.2703 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.1525 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.9555 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.7337 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.8435 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.0584 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.3267 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.4564 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.4586 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.0736 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.1433 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.3236 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.2913 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.0744 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0506 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.9509 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.1535 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.8451 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.27 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.7315 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.0017 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.9969 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9991 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0023 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0019 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 180.0005 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.9967 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0019 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.0 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.9968 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.9986 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01732558 RMS(Int)= 0.00733712 Iteration 2 RMS(Cart)= 0.00016257 RMS(Int)= 0.00733639 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00733639 Iteration 1 RMS(Cart)= 0.01012016 RMS(Int)= 0.00428495 Iteration 2 RMS(Cart)= 0.00591149 RMS(Int)= 0.00477708 Iteration 3 RMS(Cart)= 0.00345272 RMS(Int)= 0.00543616 Iteration 4 RMS(Cart)= 0.00201653 RMS(Int)= 0.00590684 Iteration 5 RMS(Cart)= 0.00117770 RMS(Int)= 0.00620394 Iteration 6 RMS(Cart)= 0.00068779 RMS(Int)= 0.00638389 Iteration 7 RMS(Cart)= 0.00040167 RMS(Int)= 0.00649098 Iteration 8 RMS(Cart)= 0.00023458 RMS(Int)= 0.00655416 Iteration 9 RMS(Cart)= 0.00013699 RMS(Int)= 0.00659127 Iteration 10 RMS(Cart)= 0.00008000 RMS(Int)= 0.00661301 Iteration 11 RMS(Cart)= 0.00004672 RMS(Int)= 0.00662574 Iteration 12 RMS(Cart)= 0.00002729 RMS(Int)= 0.00663317 Iteration 13 RMS(Cart)= 0.00001593 RMS(Int)= 0.00663752 Iteration 14 RMS(Cart)= 0.00000931 RMS(Int)= 0.00664006 Iteration 15 RMS(Cart)= 0.00000543 RMS(Int)= 0.00664154 Iteration 16 RMS(Cart)= 0.00000317 RMS(Int)= 0.00664241 Iteration 17 RMS(Cart)= 0.00000185 RMS(Int)= 0.00664292 Iteration 18 RMS(Cart)= 0.00000108 RMS(Int)= 0.00664321 Iteration 19 RMS(Cart)= 0.00000063 RMS(Int)= 0.00664338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621915 -1.202687 1.015228 2 6 0 0.010608 0.002504 1.350715 3 7 0 1.265051 0.000099 2.068895 4 6 0 1.919285 1.158496 2.558064 5 8 0 1.549524 2.298604 2.430717 6 6 0 3.187255 0.751391 3.282225 7 6 0 3.233443 -0.764712 3.196534 8 6 0 1.989177 -1.164122 2.428247 9 8 0 1.687660 -2.303085 2.174034 10 1 0 4.101027 -1.156270 2.663527 11 1 0 3.205225 -1.258810 4.168726 12 1 0 4.028313 1.252613 2.800999 13 1 0 3.130923 1.130047 4.303828 14 6 0 -1.839957 -1.188894 0.346628 15 6 0 -2.457330 0.006947 0.006122 16 6 0 -1.837394 1.200515 0.350121 17 6 0 -0.619331 1.209901 1.018763 18 1 0 -0.162894 2.148464 1.277500 19 1 0 -2.300957 2.147704 0.101119 20 1 0 -3.407488 0.008678 -0.514202 21 1 0 -2.305546 -2.134435 0.094881 22 1 0 -0.167476 -2.142948 1.271245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401828 0.000000 3 N 2.473368 1.445481 0.000000 4 C 3.796476 2.537136 1.417461 0.000000 5 O 4.356352 2.967616 2.344135 1.205316 0.000000 6 C 4.844324 3.792447 2.394051 1.515880 2.408547 7 C 4.451259 3.792405 2.393967 2.415241 3.578543 8 C 2.969160 2.537090 1.417358 2.327293 3.490526 9 O 2.808530 2.967507 2.343994 3.490512 4.610912 10 H 5.002522 4.449468 3.119862 3.182651 4.301224 11 H 4.959304 4.442710 3.123846 3.176671 4.291528 12 H 5.553566 4.450624 3.120959 2.125058 2.715806 13 H 5.508206 4.441689 3.123010 2.125222 2.715675 14 C 1.389548 2.419134 3.744460 4.953039 5.290998 15 C 2.418731 2.810456 4.255725 5.195501 5.213946 16 C 2.774011 2.418994 3.744376 4.357685 4.123821 17 C 2.412592 1.401721 2.473316 2.969287 2.807637 18 H 3.392596 2.154208 2.698297 2.637300 2.069983 19 H 3.857447 3.392153 4.604428 4.982525 4.502888 20 H 3.400879 3.893755 5.339014 6.255830 6.203892 21 H 2.133028 3.392373 4.604577 5.895750 6.322147 22 H 1.075244 2.154296 2.698338 4.112178 4.901005 6 7 8 9 10 6 C 0.000000 7 C 1.519225 0.000000 8 C 2.415338 1.515913 0.000000 9 O 3.578644 2.408639 1.205310 0.000000 10 H 2.203846 1.090924 2.124931 2.716455 0.000000 11 H 2.197069 1.090910 2.125324 2.715199 1.754593 12 H 1.090954 2.204057 3.183964 4.302874 2.413899 13 H 1.090975 2.196981 3.175626 4.290154 2.976397 14 C 6.136392 5.834491 4.358443 4.126126 6.376864 15 C 6.568743 6.569558 5.197068 5.216994 7.171257 16 C 5.834900 6.138207 4.955074 5.294136 6.794935 17 C 4.452369 4.846200 3.798282 4.358661 5.530443 18 H 4.146594 4.868717 4.114469 4.903531 5.569863 19 H 6.495352 6.978062 5.898217 6.325785 7.646410 20 H 7.645594 7.646546 6.257592 6.207366 8.236071 21 H 6.975530 6.494367 4.983047 4.505221 6.971294 22 H 4.865743 4.143974 2.635888 2.069348 4.596967 11 12 13 14 15 11 H 0.000000 12 H 2.975802 0.000000 13 H 2.393828 1.754658 0.000000 14 C 6.329864 6.813332 6.763621 0.000000 15 C 7.141004 7.171233 7.138641 1.388210 0.000000 16 C 6.786607 6.357361 6.349877 2.389413 1.388258 17 C 5.535705 4.977830 4.986224 2.774150 2.418838 18 H 5.595796 4.548606 4.587490 3.849289 3.386286 19 H 7.646423 6.939034 6.942888 3.377230 2.148562 20 H 8.201482 8.235840 8.198883 2.152292 1.083300 21 H 6.908801 7.675477 7.610997 1.083604 2.148588 22 H 4.533454 5.610225 5.548738 2.135961 3.386150 16 17 18 19 20 16 C 0.000000 17 C 1.389550 0.000000 18 H 2.136022 1.075259 0.000000 19 H 1.083540 2.132934 2.440324 0.000000 20 H 2.152375 3.400990 4.279751 2.485651 0.000000 21 H 3.377307 3.857650 4.932826 4.282146 2.485597 22 H 3.849135 3.392567 4.291419 4.932608 4.279602 21 22 21 H 0.000000 22 H 2.440338 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143219 0.6198702 0.4506089 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3323597004 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.14D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004101 0.028463 -0.011116 Rot= 0.999981 -0.005352 -0.000438 -0.003092 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.888784250 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476961 0.000054144 -0.000509026 2 6 -0.001979589 -0.000055238 0.003048295 3 7 -0.000244391 -0.000084329 0.000854001 4 6 0.000109695 0.000257451 -0.000484753 5 8 -0.000135060 -0.000159409 0.000043086 6 6 -0.000072938 -0.000007269 0.000146640 7 6 -0.000092587 -0.000020203 0.000157140 8 6 0.000312351 -0.000124347 -0.000745029 9 8 0.000055925 0.000135295 -0.000301988 10 1 0.000070421 0.000289006 -0.000021033 11 1 0.000005169 -0.000273546 -0.000146740 12 1 0.000082840 -0.000315101 -0.000036815 13 1 -0.000028259 0.000294483 -0.000156510 14 6 0.000099430 -0.000105448 -0.000082893 15 6 -0.000070563 0.000043525 0.000156100 16 6 0.000046432 0.000053802 -0.000080645 17 6 0.001150555 -0.000011386 -0.001670312 18 1 0.000033428 0.000021456 -0.000018827 19 1 -0.000001280 -0.000008474 0.000009547 20 1 0.000032825 0.000007563 -0.000027172 21 1 0.000009410 0.000042937 0.000042424 22 1 0.000139223 -0.000034911 -0.000175490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048295 RMS 0.000555252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454130 RMS 0.000256865 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00029 0.00473 0.00520 0.01759 0.01902 Eigenvalues --- 0.02058 0.02089 0.02240 0.02293 0.02322 Eigenvalues --- 0.02605 0.02760 0.02777 0.03535 0.03666 Eigenvalues --- 0.04752 0.05061 0.05512 0.08324 0.08621 Eigenvalues --- 0.08972 0.10427 0.14862 0.15068 0.15569 Eigenvalues --- 0.15881 0.15977 0.19240 0.19991 0.20773 Eigenvalues --- 0.21887 0.22178 0.23752 0.25545 0.26923 Eigenvalues --- 0.28695 0.29597 0.30825 0.31802 0.34628 Eigenvalues --- 0.34680 0.34738 0.34753 0.35574 0.35607 Eigenvalues --- 0.35619 0.35834 0.35967 0.37025 0.40863 Eigenvalues --- 0.42807 0.46216 0.46951 0.47257 0.48492 Eigenvalues --- 0.55405 0.95318 1.00264 1.141891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.37436988D-04 EMin= 2.85075944D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07400759 RMS(Int)= 0.00211852 Iteration 2 RMS(Cart)= 0.00417431 RMS(Int)= 0.00038649 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00038647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038647 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000502 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000546 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000573 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64907 -0.00021 0.00000 -0.00048 -0.00040 2.64867 R2 2.62587 -0.00006 0.00000 -0.00004 -0.00005 2.62582 R3 2.03192 0.00005 0.00000 0.00009 0.00009 2.03200 R4 2.73156 -0.00029 0.00000 -0.00054 -0.00054 2.73102 R5 2.64887 -0.00016 0.00000 -0.00045 -0.00037 2.64850 R6 2.67861 -0.00021 0.00000 -0.00050 -0.00013 2.67848 R7 2.67842 -0.00020 0.00000 -0.00114 -0.00089 2.67752 R8 2.27772 -0.00011 0.00000 -0.00017 -0.00017 2.27755 R9 2.86460 0.00002 0.00000 0.00014 0.00014 2.86474 R10 2.87092 0.00011 0.00000 0.00003 -0.00034 2.87058 R11 2.06160 -0.00007 0.00000 0.00035 0.00035 2.06196 R12 2.06164 -0.00004 0.00000 -0.00060 -0.00060 2.06104 R13 2.86466 -0.00001 0.00000 0.00004 -0.00015 2.86451 R14 2.06155 -0.00004 0.00000 -0.00067 -0.00067 2.06088 R15 2.06152 -0.00001 0.00000 0.00061 0.00061 2.06213 R16 2.27771 -0.00008 0.00000 0.00003 0.00003 2.27773 R17 2.62334 0.00011 0.00000 0.00008 -0.00000 2.62333 R18 2.04771 -0.00005 0.00000 -0.00012 -0.00012 2.04760 R19 2.62343 0.00003 0.00000 0.00006 -0.00002 2.62341 R20 2.04714 -0.00002 0.00000 -0.00006 -0.00006 2.04708 R21 2.62587 -0.00005 0.00000 -0.00007 -0.00007 2.62580 R22 2.04759 -0.00001 0.00000 -0.00001 -0.00001 2.04759 R23 2.03194 0.00003 0.00000 -0.00010 -0.00010 2.03185 A1 2.09687 -0.00012 0.00000 -0.00061 -0.00047 2.09640 A2 2.09916 0.00004 0.00000 -0.00005 -0.00012 2.09903 A3 2.08716 0.00008 0.00000 0.00066 0.00059 2.08775 A4 2.10488 -0.00009 0.00000 0.00073 -0.00016 2.10472 A5 2.07269 0.00027 0.00000 0.00138 0.00083 2.07352 A6 2.10494 -0.00014 0.00000 0.00039 -0.00050 2.10444 A7 2.17810 -0.00014 0.00000 0.00143 -0.00107 2.17704 A8 2.17817 -0.00012 0.00000 0.00131 -0.00119 2.17698 A9 1.92621 0.00029 0.00000 0.00154 0.00008 1.92628 A10 2.20802 -0.00008 0.00000 0.00046 0.00019 2.20821 A11 1.90864 -0.00015 0.00000 -0.00077 -0.00034 1.90830 A12 2.16652 0.00023 0.00000 0.00034 0.00007 2.16660 A13 1.84055 0.00001 0.00000 0.00023 -0.00006 1.84049 A14 1.88678 0.00015 0.00000 -0.00021 -0.00013 1.88665 A15 1.88698 -0.00017 0.00000 0.00026 0.00034 1.88731 A16 1.99344 -0.00034 0.00000 -0.00804 -0.00797 1.98547 A17 1.98314 0.00034 0.00000 0.00789 0.00796 1.99109 A18 1.86858 -0.00000 0.00000 -0.00009 -0.00012 1.86846 A19 1.84063 -0.00002 0.00000 0.00012 -0.00036 1.84027 A20 1.99316 -0.00036 0.00000 -0.00272 -0.00259 1.99057 A21 1.98334 0.00038 0.00000 0.00264 0.00275 1.98609 A22 1.88659 0.00017 0.00000 -0.00027 -0.00011 1.88649 A23 1.88714 -0.00016 0.00000 0.00032 0.00048 1.88762 A24 1.86860 -0.00001 0.00000 -0.00007 -0.00014 1.86846 A25 1.90861 -0.00012 0.00000 -0.00029 -0.00013 1.90848 A26 2.20795 -0.00010 0.00000 -0.00014 -0.00022 2.20773 A27 2.16663 0.00022 0.00000 0.00043 0.00035 2.16698 A28 2.11345 -0.00004 0.00000 0.00010 0.00007 2.11352 A29 2.07118 0.00001 0.00000 -0.00009 -0.00009 2.07109 A30 2.09856 0.00002 0.00000 0.00001 0.00001 2.09857 A31 2.07287 0.00005 0.00000 0.00015 0.00005 2.07292 A32 2.10512 -0.00002 0.00000 0.00004 0.00009 2.10520 A33 2.10519 -0.00003 0.00000 -0.00016 -0.00012 2.10506 A34 2.11354 -0.00007 0.00000 0.00006 0.00005 2.11359 A35 2.09853 0.00003 0.00000 -0.00010 -0.00010 2.09843 A36 2.07111 0.00003 0.00000 0.00005 0.00005 2.07116 A37 2.09680 -0.00009 0.00000 -0.00057 -0.00044 2.09636 A38 2.09915 0.00004 0.00000 0.00032 0.00021 2.09936 A39 2.08724 0.00005 0.00000 0.00028 0.00017 2.08741 D1 3.12066 0.00053 0.00000 0.04225 0.04227 -3.12026 D2 0.01814 -0.00051 0.00000 -0.03078 -0.03080 -0.01266 D3 -0.02327 0.00050 0.00000 0.04268 0.04270 0.01943 D4 -3.12578 -0.00054 0.00000 -0.03035 -0.03037 3.12703 D5 -0.00727 0.00018 0.00000 0.01376 0.01375 0.00648 D6 3.13664 0.00013 0.00000 0.00876 0.00876 -3.13778 D7 3.13663 0.00021 0.00000 0.01333 0.01333 -3.13322 D8 -0.00263 0.00015 0.00000 0.00834 0.00834 0.00570 D9 -3.03688 -0.00028 0.00000 0.00000 0.00000 -3.03687 D10 0.06034 0.00039 0.00000 0.13391 0.13385 0.19419 D11 0.06491 0.00079 0.00000 0.07441 0.07441 0.13932 D12 -3.12105 0.00145 0.00000 0.20832 0.20825 -2.91280 D13 -0.01815 0.00051 0.00000 0.03043 0.03045 0.01230 D14 3.12580 0.00045 0.00000 0.01700 0.01701 -3.14037 D15 -3.12066 -0.00053 0.00000 -0.04261 -0.04262 3.11991 D16 0.02329 -0.00059 0.00000 -0.05605 -0.05605 -0.03276 D17 -0.02523 0.00030 0.00000 0.09875 0.09875 0.07352 D18 3.11848 0.00025 0.00000 0.08326 0.08326 -3.08145 D19 -3.12796 -0.00027 0.00000 -0.01852 -0.01853 3.13670 D20 0.01575 -0.00033 0.00000 -0.03401 -0.03401 -0.01826 D21 -3.11925 -0.00025 0.00000 -0.06277 -0.06276 3.10118 D22 0.02460 -0.00013 0.00000 -0.06390 -0.06388 -0.03928 D23 -0.01652 0.00033 0.00000 0.05451 0.05451 0.03799 D24 3.12733 0.00045 0.00000 0.05339 0.05339 -3.10247 D25 -0.00857 0.00020 0.00000 0.00013 0.00012 -0.00845 D26 2.13043 -0.00011 0.00000 -0.00935 -0.00938 2.12105 D27 -2.13553 -0.00012 0.00000 -0.00943 -0.00941 -2.14494 D28 3.13507 0.00015 0.00000 -0.01491 -0.01492 3.12016 D29 -1.00911 -0.00016 0.00000 -0.02439 -0.02442 -1.03352 D30 1.00811 -0.00017 0.00000 -0.02447 -0.02444 0.98367 D31 -0.00116 -0.00001 0.00000 0.03075 0.03074 0.02958 D32 2.06753 -0.00001 0.00000 0.02898 0.02893 2.09646 D33 -2.06508 -0.00000 0.00000 0.02883 0.02888 -2.03620 D34 -2.07018 -0.00001 0.00000 0.03534 0.03536 -2.03482 D35 -0.00149 -0.00002 0.00000 0.03357 0.03355 0.03206 D36 2.14909 -0.00001 0.00000 0.03343 0.03349 2.18258 D37 2.06240 -0.00001 0.00000 0.03554 0.03552 2.09791 D38 -2.15210 -0.00002 0.00000 0.03377 0.03370 -2.11839 D39 -0.00152 -0.00001 0.00000 0.03362 0.03365 0.03213 D40 0.01054 -0.00019 0.00000 -0.05233 -0.05232 -0.04178 D41 -3.13324 -0.00031 0.00000 -0.05124 -0.05123 3.09872 D42 -2.12808 0.00015 0.00000 -0.04904 -0.04900 -2.17708 D43 1.01132 0.00004 0.00000 -0.04795 -0.04791 0.96341 D44 2.13787 0.00016 0.00000 -0.04898 -0.04903 2.08884 D45 -1.00591 0.00004 0.00000 -0.04789 -0.04793 -1.05385 D46 -0.00385 0.00016 0.00000 0.00413 0.00413 0.00028 D47 -3.14045 -0.00004 0.00000 -0.00199 -0.00199 3.14075 D48 3.13538 0.00021 0.00000 0.00921 0.00920 -3.13860 D49 -0.00122 0.00001 0.00000 0.00308 0.00308 0.00187 D50 0.00384 -0.00015 0.00000 -0.00449 -0.00449 -0.00064 D51 -3.13540 -0.00020 0.00000 -0.00897 -0.00897 3.13882 D52 3.14044 0.00004 0.00000 0.00163 0.00163 -3.14111 D53 0.00120 -0.00000 0.00000 -0.00285 -0.00285 -0.00165 D54 0.00729 -0.00019 0.00000 -0.01305 -0.01305 -0.00575 D55 -3.13665 -0.00012 0.00000 0.00029 0.00030 -3.13635 D56 -3.13662 -0.00014 0.00000 -0.00864 -0.00864 3.13793 D57 0.00263 -0.00008 0.00000 0.00470 0.00471 0.00734 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.298796 0.001800 NO RMS Displacement 0.075327 0.001200 NO Predicted change in Energy=-4.169892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674455 -1.204373 1.102152 2 6 0 -0.036024 -0.001226 1.432867 3 7 0 1.211910 -0.006956 2.161715 4 6 0 1.869504 1.151403 2.646241 5 8 0 1.462218 2.284272 2.588833 6 6 0 3.186676 0.752104 3.281643 7 6 0 3.259210 -0.759236 3.147141 8 6 0 2.000932 -1.158955 2.402355 9 8 0 1.737613 -2.289080 2.076338 10 1 0 4.117867 -1.113927 2.575962 11 1 0 3.270622 -1.286227 4.102618 12 1 0 3.987762 1.278775 2.760619 13 1 0 3.187795 1.107689 4.312704 14 6 0 -1.860932 -1.188216 0.379113 15 6 0 -2.431918 0.007425 -0.035059 16 6 0 -1.795006 1.198484 0.285799 17 6 0 -0.608116 1.205721 1.008287 18 1 0 -0.137826 2.142506 1.247726 19 1 0 -2.218469 2.145273 -0.027761 20 1 0 -3.356763 0.010986 -0.599076 21 1 0 -2.336384 -2.131894 0.139365 22 1 0 -0.249012 -2.144549 1.404333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401616 0.000000 3 N 2.472822 1.445195 0.000000 4 C 3.795473 2.536113 1.417389 0.000000 5 O 4.352727 2.967236 2.344102 1.205226 0.000000 6 C 4.846268 3.790946 2.393765 1.515954 2.408584 7 C 4.455765 3.791026 2.393414 2.415104 3.578244 8 C 2.974943 2.535632 1.416885 2.326909 3.490100 9 O 2.818457 2.965487 2.343447 3.489858 4.610211 10 H 5.014643 4.449671 3.137128 3.192459 4.312818 11 H 4.957128 4.439899 3.105146 3.166418 4.279058 12 H 5.536497 4.426305 3.117234 2.125164 2.723767 13 H 5.529037 4.462753 3.126229 2.125300 2.708080 14 C 1.389523 2.418601 3.743714 4.952760 5.290024 15 C 2.418756 2.809838 4.254821 5.196180 5.218538 16 C 2.774128 2.418489 3.743486 4.359190 4.134296 17 C 2.412833 1.401527 2.472544 2.970597 2.819163 18 H 3.392751 2.154119 2.697657 2.639603 2.092559 19 H 3.857565 3.391749 4.603628 4.984936 4.518112 20 H 3.400890 3.893103 5.338076 6.256717 6.209120 21 H 2.132900 3.391835 4.603873 5.895249 6.319161 22 H 1.075289 2.154068 2.697633 4.110200 4.893445 6 7 8 9 10 6 C 0.000000 7 C 1.519046 0.000000 8 C 2.414804 1.515832 0.000000 9 O 3.577897 2.408796 1.205325 0.000000 10 H 2.201630 1.090570 2.124519 2.701151 0.000000 11 H 2.199055 1.091231 2.125842 2.731600 1.754477 12 H 1.091140 2.198562 3.165181 4.273289 2.403341 13 H 1.090655 2.202055 3.193078 4.317685 2.969324 14 C 6.137415 5.836253 4.359857 4.128195 6.370062 15 C 6.566860 6.565296 5.191492 5.207391 7.139646 16 C 5.830221 6.129033 4.944337 5.277170 6.749382 17 C 4.446837 4.836524 3.787116 4.342443 5.493021 18 H 4.137916 4.854662 4.099646 4.882912 5.520823 19 H 6.489118 6.965712 5.884448 6.304070 7.586231 20 H 7.643679 7.641890 6.251580 6.196839 8.198560 21 H 6.978219 6.499352 4.987990 4.513759 6.973565 22 H 4.870199 4.155008 2.651357 2.102180 4.637298 11 12 13 14 15 11 H 0.000000 12 H 2.982363 0.000000 13 H 2.404544 1.754476 0.000000 14 C 6.340894 6.779736 6.799556 0.000000 15 C 7.163300 7.116490 7.189910 1.388208 0.000000 16 C 6.811936 6.290594 6.407223 2.389433 1.388246 17 C 5.552413 4.919156 5.033659 2.774228 2.418830 18 H 5.614636 4.478320 4.639471 3.849323 3.386291 19 H 7.678889 6.858803 7.010271 3.377207 2.148489 20 H 8.228664 8.175383 8.255882 2.152313 1.083266 21 H 6.918167 7.648428 7.643835 1.083542 2.148543 22 H 4.517220 5.613280 5.554036 2.136337 3.386432 16 17 18 19 20 16 C 0.000000 17 C 1.389514 0.000000 18 H 2.136054 1.075207 0.000000 19 H 1.083536 2.132930 2.440481 0.000000 20 H 2.152264 3.400892 4.279674 2.485416 0.000000 21 H 3.377269 3.857669 4.932810 4.282054 2.485640 22 H 3.849297 3.392656 4.291355 4.932770 4.279965 21 22 21 H 0.000000 22 H 2.440784 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142017 0.6192581 0.4516170 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3365031446 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.30D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.009393 0.056299 0.027749 Rot= 0.999920 -0.010991 0.001274 -0.006155 Ang= -1.45 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889142524 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639928 0.000609974 0.002520750 2 6 0.001076191 -0.000225181 -0.002433639 3 7 0.001504650 0.000826999 -0.002314380 4 6 -0.001272497 0.000087712 0.002507800 5 8 -0.000688622 -0.000288416 -0.000503596 6 6 -0.000017143 0.000092789 0.000060948 7 6 0.000078416 -0.000079155 -0.000052831 8 6 -0.000002484 -0.000960375 -0.000167982 9 8 -0.000692949 0.000429626 -0.000282220 10 1 0.000017273 -0.000055215 0.000011462 11 1 -0.000060794 0.000060731 -0.000022537 12 1 -0.000045493 -0.000028666 -0.000024871 13 1 0.000025689 0.000038977 0.000016157 14 6 -0.000021124 -0.000447138 0.000069347 15 6 0.000154189 -0.000005851 0.000115031 16 6 0.000076818 0.000393477 -0.000062710 17 6 0.000147293 -0.000461208 0.000395012 18 1 0.000204758 0.000285184 0.000066912 19 1 -0.000019449 -0.000009856 -0.000002932 20 1 0.000020120 -0.000012528 0.000008135 21 1 -0.000016464 0.000023964 -0.000017654 22 1 0.000171551 -0.000275844 0.000113799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520750 RMS 0.000718631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407241 RMS 0.000478443 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 32 out of 61 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= -3.58D-04 DEPred=-4.17D-04 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.4734D+00 1.1130D+00 Trust test= 8.59D-01 RLast= 3.71D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00514 0.00556 0.01759 0.01902 Eigenvalues --- 0.02055 0.02081 0.02238 0.02291 0.02308 Eigenvalues --- 0.02599 0.02759 0.02777 0.03535 0.03660 Eigenvalues --- 0.04760 0.05058 0.05513 0.08324 0.08619 Eigenvalues --- 0.08977 0.10409 0.14862 0.15066 0.15563 Eigenvalues --- 0.15882 0.15977 0.19295 0.20016 0.20772 Eigenvalues --- 0.21889 0.22198 0.23762 0.25555 0.26943 Eigenvalues --- 0.28693 0.29677 0.30860 0.31796 0.34631 Eigenvalues --- 0.34680 0.34738 0.34753 0.35574 0.35608 Eigenvalues --- 0.35620 0.35838 0.35965 0.37039 0.40900 Eigenvalues --- 0.42808 0.46233 0.46951 0.47275 0.48493 Eigenvalues --- 0.56000 0.95306 1.00257 1.131741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41119497D-05 EMin= 3.05117534D-04 Quartic linear search produced a step of -0.04101. Iteration 1 RMS(Cart)= 0.01303564 RMS(Int)= 0.00011603 Iteration 2 RMS(Cart)= 0.00013490 RMS(Int)= 0.00002571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002571 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64867 -0.00074 0.00002 -0.00103 -0.00102 2.64766 R2 2.62582 -0.00012 0.00000 -0.00010 -0.00010 2.62571 R3 2.03200 0.00034 -0.00000 0.00034 0.00034 2.03234 R4 2.73102 -0.00139 0.00002 -0.00146 -0.00144 2.72959 R5 2.64850 -0.00052 0.00002 -0.00078 -0.00077 2.64773 R6 2.67848 -0.00086 0.00001 -0.00186 -0.00185 2.67663 R7 2.67752 -0.00053 0.00004 -0.00013 -0.00009 2.67743 R8 2.27755 -0.00001 0.00001 0.00010 0.00011 2.27766 R9 2.86474 0.00015 -0.00001 0.00013 0.00012 2.86486 R10 2.87058 0.00068 0.00001 0.00194 0.00195 2.87253 R11 2.06196 -0.00004 -0.00001 0.00024 0.00023 2.06219 R12 2.06104 0.00003 0.00002 -0.00037 -0.00034 2.06070 R13 2.86451 0.00016 0.00001 0.00039 0.00040 2.86491 R14 2.06088 0.00003 0.00003 -0.00041 -0.00038 2.06050 R15 2.06213 -0.00005 -0.00002 0.00028 0.00026 2.06239 R16 2.27773 -0.00017 -0.00000 -0.00032 -0.00032 2.27741 R17 2.62333 0.00029 0.00000 0.00036 0.00036 2.62370 R18 2.04760 -0.00001 0.00000 -0.00007 -0.00007 2.04753 R19 2.62341 0.00032 0.00000 0.00042 0.00042 2.62383 R20 2.04708 -0.00002 0.00000 -0.00000 0.00000 2.04708 R21 2.62580 -0.00011 0.00000 -0.00009 -0.00009 2.62571 R22 2.04759 0.00000 0.00000 -0.00004 -0.00004 2.04755 R23 2.03185 0.00035 0.00000 0.00059 0.00059 2.03244 A1 2.09640 -0.00025 0.00002 -0.00042 -0.00041 2.09599 A2 2.09903 0.00008 0.00001 0.00038 0.00039 2.09942 A3 2.08775 0.00017 -0.00002 0.00004 0.00002 2.08777 A4 2.10472 -0.00091 0.00001 -0.00181 -0.00176 2.10296 A5 2.07352 0.00087 -0.00003 0.00166 0.00165 2.07517 A6 2.10444 0.00007 0.00002 0.00010 0.00016 2.10460 A7 2.17704 -0.00006 0.00004 -0.00069 -0.00052 2.17651 A8 2.17698 -0.00094 0.00005 -0.00189 -0.00172 2.17526 A9 1.92628 0.00106 -0.00000 0.00227 0.00229 1.92857 A10 2.20821 -0.00080 -0.00001 -0.00257 -0.00254 2.20566 A11 1.90830 -0.00043 0.00001 -0.00088 -0.00094 1.90736 A12 2.16660 0.00123 -0.00000 0.00349 0.00353 2.17012 A13 1.84049 -0.00006 0.00000 -0.00037 -0.00046 1.84003 A14 1.88665 0.00001 0.00001 -0.00164 -0.00161 1.88504 A15 1.88731 0.00002 -0.00001 0.00260 0.00261 1.88992 A16 1.98547 0.00011 0.00033 -0.00390 -0.00356 1.98192 A17 1.99109 -0.00007 -0.00033 0.00306 0.00276 1.99385 A18 1.86846 -0.00001 0.00000 0.00033 0.00032 1.86879 A19 1.84027 -0.00005 0.00001 -0.00023 -0.00031 1.83996 A20 1.99057 0.00018 0.00011 0.00282 0.00295 1.99352 A21 1.98609 -0.00015 -0.00011 -0.00356 -0.00366 1.98243 A22 1.88649 -0.00001 0.00000 0.00256 0.00258 1.88907 A23 1.88762 0.00002 -0.00002 -0.00184 -0.00183 1.88579 A24 1.86846 -0.00000 0.00001 0.00031 0.00031 1.86877 A25 1.90848 -0.00052 0.00001 -0.00186 -0.00194 1.90655 A26 2.20773 -0.00070 0.00001 -0.00127 -0.00123 2.20650 A27 2.16698 0.00122 -0.00001 0.00314 0.00316 2.17014 A28 2.11352 -0.00029 -0.00000 -0.00099 -0.00099 2.11253 A29 2.07109 0.00018 0.00000 0.00101 0.00101 2.07210 A30 2.09857 0.00011 -0.00000 -0.00002 -0.00002 2.09855 A31 2.07292 0.00026 -0.00000 0.00121 0.00121 2.07412 A32 2.10520 -0.00014 -0.00000 -0.00063 -0.00063 2.10457 A33 2.10506 -0.00012 0.00000 -0.00058 -0.00058 2.10449 A34 2.11359 -0.00027 -0.00000 -0.00083 -0.00083 2.11276 A35 2.09843 0.00012 0.00000 -0.00001 -0.00000 2.09843 A36 2.07116 0.00016 -0.00000 0.00083 0.00083 2.07199 A37 2.09636 -0.00032 0.00002 -0.00065 -0.00064 2.09572 A38 2.09936 0.00012 -0.00001 0.00035 0.00034 2.09971 A39 2.08741 0.00020 -0.00001 0.00030 0.00030 2.08771 D1 -3.12026 -0.00052 -0.00173 -0.00030 -0.00203 -3.12229 D2 -0.01266 0.00043 0.00126 -0.00163 -0.00037 -0.01302 D3 0.01943 -0.00057 -0.00175 -0.00111 -0.00286 0.01657 D4 3.12703 0.00038 0.00125 -0.00244 -0.00119 3.12584 D5 0.00648 -0.00016 -0.00056 0.00102 0.00046 0.00694 D6 -3.13778 -0.00012 -0.00036 0.00041 0.00006 -3.13773 D7 -3.13322 -0.00011 -0.00055 0.00183 0.00128 -3.13194 D8 0.00570 -0.00007 -0.00034 0.00122 0.00088 0.00658 D9 -3.03687 0.00241 -0.00000 0.00000 -0.00000 -3.03688 D10 0.19419 0.00135 -0.00549 0.00469 -0.00080 0.19340 D11 0.13932 0.00143 -0.00305 0.00133 -0.00173 0.13759 D12 -2.91280 0.00037 -0.00854 0.00602 -0.00252 -2.91532 D13 0.01230 -0.00045 -0.00125 0.00086 -0.00039 0.01191 D14 -3.14037 -0.00036 -0.00070 0.00119 0.00049 -3.13988 D15 3.11991 0.00048 0.00175 -0.00051 0.00124 3.12114 D16 -0.03276 0.00057 0.00230 -0.00018 0.00212 -0.03064 D17 0.07352 -0.00059 -0.00405 0.00616 0.00212 0.07564 D18 -3.08145 -0.00048 -0.00341 0.00968 0.00626 -3.07518 D19 3.13670 0.00025 0.00076 0.00188 0.00265 3.13935 D20 -0.01826 0.00037 0.00139 0.00540 0.00680 -0.01146 D21 3.10118 0.00052 0.00257 0.00870 0.01128 3.11246 D22 -0.03928 0.00055 0.00262 0.00616 0.00879 -0.03049 D23 0.03799 -0.00037 -0.00224 0.01291 0.01068 0.04868 D24 -3.10247 -0.00034 -0.00219 0.01037 0.00819 -3.09428 D25 -0.00845 -0.00022 -0.00000 -0.02112 -0.02112 -0.02957 D26 2.12105 -0.00012 0.00038 -0.02679 -0.02641 2.09464 D27 -2.14494 -0.00012 0.00039 -0.02591 -0.02551 -2.17046 D28 3.12016 -0.00013 0.00061 -0.01775 -0.01713 3.10303 D29 -1.03352 -0.00003 0.00100 -0.02342 -0.02242 -1.05594 D30 0.98367 -0.00002 0.00100 -0.02254 -0.02153 0.96214 D31 0.02958 -0.00000 -0.00126 0.02749 0.02624 0.05582 D32 2.09646 0.00006 -0.00119 0.03205 0.03086 2.12732 D33 -2.03620 0.00008 -0.00118 0.03185 0.03068 -2.00552 D34 -2.03482 -0.00004 -0.00145 0.03189 0.03045 -2.00437 D35 0.03206 0.00002 -0.00138 0.03645 0.03507 0.06713 D36 2.18258 0.00005 -0.00137 0.03625 0.03489 2.21748 D37 2.09791 -0.00006 -0.00146 0.03215 0.03069 2.12860 D38 -2.11839 0.00000 -0.00138 0.03670 0.03531 -2.08309 D39 0.03213 0.00003 -0.00138 0.03651 0.03513 0.06726 D40 -0.04178 0.00024 0.00215 -0.02551 -0.02335 -0.06513 D41 3.09872 0.00021 0.00210 -0.02304 -0.02093 3.07779 D42 -2.17708 0.00006 0.00201 -0.03007 -0.02805 -2.20513 D43 0.96341 0.00003 0.00196 -0.02760 -0.02562 0.93779 D44 2.08884 0.00005 0.00201 -0.03080 -0.02879 2.06005 D45 -1.05385 0.00002 0.00197 -0.02834 -0.02637 -1.08022 D46 0.00028 -0.00010 -0.00017 0.00036 0.00019 0.00048 D47 3.14075 0.00002 0.00008 -0.00026 -0.00018 3.14057 D48 -3.13860 -0.00014 -0.00038 0.00098 0.00060 -3.13800 D49 0.00187 -0.00003 -0.00013 0.00036 0.00023 0.00210 D50 -0.00064 0.00008 0.00018 -0.00115 -0.00097 -0.00161 D51 3.13882 0.00015 0.00037 -0.00073 -0.00036 3.13846 D52 -3.14111 -0.00004 -0.00007 -0.00053 -0.00059 3.14148 D53 -0.00165 0.00003 0.00012 -0.00010 0.00001 -0.00163 D54 -0.00575 0.00021 0.00053 0.00055 0.00108 -0.00467 D55 -3.13635 0.00011 -0.00001 0.00022 0.00020 -3.13614 D56 3.13793 0.00013 0.00035 0.00013 0.00049 3.13842 D57 0.00734 0.00004 -0.00019 -0.00020 -0.00039 0.00695 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.057329 0.001800 NO RMS Displacement 0.013041 0.001200 NO Predicted change in Energy=-1.770416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668380 -1.203849 1.097661 2 6 0 -0.034200 0.000083 1.431406 3 7 0 1.213091 -0.005952 2.159842 4 6 0 1.867586 1.151504 2.647847 5 8 0 1.454257 2.282445 2.594538 6 6 0 3.189521 0.752758 3.273788 7 6 0 3.252258 -0.761447 3.155965 8 6 0 2.002108 -1.158828 2.395965 9 8 0 1.741464 -2.285839 2.057872 10 1 0 4.117981 -1.131856 2.606216 11 1 0 3.240285 -1.275216 4.118764 12 1 0 3.986910 1.265640 2.733439 13 1 0 3.208034 1.123158 4.299262 14 6 0 -1.856154 -1.189089 0.376829 15 6 0 -2.430803 0.006953 -0.031727 16 6 0 -1.797171 1.199313 0.291747 17 6 0 -0.609545 1.207143 1.012929 18 1 0 -0.140999 2.144428 1.255224 19 1 0 -2.224257 2.145632 -0.018231 20 1 0 -3.356571 0.009806 -0.594233 21 1 0 -2.329567 -2.132936 0.133893 22 1 0 -0.238647 -2.143850 1.394920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401079 0.000000 3 N 2.470449 1.444435 0.000000 4 C 3.792346 2.534224 1.416410 0.000000 5 O 4.347467 2.962694 2.341769 1.205284 0.000000 6 C 4.842235 3.788571 2.392236 1.516018 2.410905 7 C 4.450139 3.788778 2.391910 2.415549 3.579564 8 C 2.969701 2.533772 1.416836 2.327912 3.490262 9 O 2.810704 2.961568 2.342533 3.489886 4.608657 10 H 5.018982 4.461175 3.147268 3.206204 4.330475 11 H 4.940629 4.423859 3.091589 3.152280 4.262641 12 H 5.517777 4.412057 3.104840 2.124120 2.732676 13 H 5.540017 4.471910 3.135571 2.127152 2.706614 14 C 1.389468 2.417804 3.741552 4.949963 5.284752 15 C 2.418200 2.807937 4.252188 5.192905 5.212372 16 C 2.774681 2.417652 3.742208 4.357056 4.128899 17 C 2.413198 1.401121 2.471641 2.968540 2.813723 18 H 3.393216 2.154220 2.697412 2.638127 2.087500 19 H 3.858107 3.391338 4.603116 4.983919 4.514061 20 H 3.400270 3.891202 5.335447 6.253509 6.203001 21 H 2.133447 3.391463 4.602061 5.892675 6.314087 22 H 1.075470 2.153968 2.695042 4.106750 4.888465 6 7 8 9 10 6 C 0.000000 7 C 1.520077 0.000000 8 C 2.415510 1.516043 0.000000 9 O 3.578882 2.410825 1.205154 0.000000 10 H 2.204419 1.090369 2.126465 2.698183 0.000000 11 H 2.197554 1.091368 2.124774 2.741367 1.754624 12 H 1.091262 2.197117 3.151408 4.255751 2.404444 13 H 1.090475 2.204727 3.206908 4.335426 2.963022 14 C 6.133675 5.831152 4.354768 4.119663 6.376812 15 C 6.562827 6.561173 5.186852 5.199147 7.151378 16 C 5.827442 6.127402 4.941971 5.271378 6.766103 17 C 4.444193 4.835439 3.785675 4.338211 5.509899 18 H 4.135663 4.855010 4.099475 4.880080 5.540590 19 H 6.487409 6.965547 5.883023 6.298816 7.606158 20 H 7.639691 7.637764 6.246793 6.188184 8.210676 21 H 6.974705 6.493895 4.982897 4.505372 6.977495 22 H 4.865472 4.147135 2.644492 2.092966 4.633743 11 12 13 14 15 11 H 0.000000 12 H 2.988733 0.000000 13 H 2.405373 1.754637 0.000000 14 C 6.323225 6.761708 6.810136 0.000000 15 C 7.143652 7.100526 7.197211 1.388401 0.000000 16 C 6.793034 6.278682 6.412336 2.390645 1.388469 17 C 5.534393 4.908255 5.037950 2.774993 2.418418 18 H 5.597045 4.471803 4.639524 3.850412 3.386479 19 H 7.660166 6.850158 7.013985 3.378156 2.148672 20 H 8.208662 8.159487 8.263164 2.152107 1.083267 21 H 6.902038 7.629276 7.656205 1.083506 2.148675 22 H 4.502978 5.592100 5.566700 2.136447 3.386270 16 17 18 19 20 16 C 0.000000 17 C 1.389468 0.000000 18 H 2.136454 1.075520 0.000000 19 H 1.083517 2.133389 2.441649 0.000000 20 H 2.152119 3.400403 4.279837 2.485088 0.000000 21 H 3.378202 3.858408 4.933869 4.282567 2.485206 22 H 3.850029 3.393028 4.291663 4.933487 4.279768 21 22 21 H 0.000000 22 H 2.441774 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143775 0.6203597 0.4522110 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6124946749 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.30D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000724 0.007998 -0.001567 Rot= 0.999999 -0.001408 -0.000123 -0.000783 Ang= -0.19 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889161428 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138876 0.000165785 0.002250603 2 6 0.001251509 -0.000223987 -0.002164377 3 7 0.001324613 0.000376153 -0.002447840 4 6 -0.001297749 -0.000084378 0.002194450 5 8 -0.000060384 -0.000085038 0.000002667 6 6 -0.000015347 -0.000107046 0.000014978 7 6 0.000017320 0.000076416 -0.000017899 8 6 -0.000003328 -0.000176187 0.000044864 9 8 -0.000057114 0.000115442 -0.000047629 10 1 0.000017785 0.000016168 0.000002237 11 1 -0.000022168 -0.000002847 0.000021211 12 1 0.000005046 0.000035486 -0.000020061 13 1 0.000018822 -0.000022511 0.000015678 14 6 -0.000034858 -0.000042117 0.000016457 15 6 0.000013523 0.000004949 -0.000003500 16 6 0.000002783 0.000034885 -0.000027446 17 6 -0.000017606 -0.000045794 0.000106553 18 1 0.000025708 0.000018699 0.000001787 19 1 -0.000005178 -0.000006275 0.000008004 20 1 -0.000002695 -0.000004612 -0.000008546 21 1 -0.000001779 0.000007061 -0.000001505 22 1 -0.000020028 -0.000050250 0.000059314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447840 RMS 0.000641944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454552 RMS 0.000351142 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 32 out of 61 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= -1.89D-05 DEPred=-1.77D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.8719D+00 3.9155D-01 Trust test= 1.07D+00 RLast= 1.31D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00032 0.00516 0.00551 0.01759 0.01903 Eigenvalues --- 0.02058 0.02100 0.02239 0.02291 0.02327 Eigenvalues --- 0.02601 0.02756 0.02779 0.03534 0.03662 Eigenvalues --- 0.04762 0.05059 0.05517 0.08300 0.08613 Eigenvalues --- 0.09021 0.10426 0.14866 0.15027 0.15569 Eigenvalues --- 0.15882 0.15977 0.19295 0.20020 0.20761 Eigenvalues --- 0.21876 0.22204 0.23767 0.25511 0.26457 Eigenvalues --- 0.28739 0.29691 0.30707 0.31831 0.34615 Eigenvalues --- 0.34673 0.34736 0.34756 0.35574 0.35608 Eigenvalues --- 0.35623 0.35835 0.35965 0.36975 0.40879 Eigenvalues --- 0.42813 0.46122 0.46951 0.47148 0.48514 Eigenvalues --- 0.52652 0.95304 1.00251 1.127951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01325429D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10824 -0.10824 Iteration 1 RMS(Cart)= 0.00169034 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64766 -0.00012 -0.00011 -0.00011 -0.00022 2.64743 R2 2.62571 0.00002 -0.00001 0.00009 0.00008 2.62579 R3 2.03234 0.00005 0.00004 0.00005 0.00009 2.03243 R4 2.72959 -0.00018 -0.00016 -0.00021 -0.00037 2.72922 R5 2.64773 -0.00006 -0.00008 -0.00003 -0.00011 2.64762 R6 2.67663 -0.00007 -0.00020 0.00005 -0.00014 2.67648 R7 2.67743 -0.00005 -0.00001 0.00012 0.00011 2.67754 R8 2.27766 -0.00006 0.00001 -0.00008 -0.00006 2.27759 R9 2.86486 0.00004 0.00001 0.00007 0.00009 2.86495 R10 2.87253 -0.00001 0.00021 -0.00032 -0.00011 2.87242 R11 2.06219 0.00003 0.00002 0.00011 0.00013 2.06232 R12 2.06070 0.00001 -0.00004 0.00001 -0.00002 2.06068 R13 2.86491 0.00002 0.00004 0.00001 0.00005 2.86496 R14 2.06050 0.00001 -0.00004 0.00002 -0.00003 2.06047 R15 2.06239 0.00002 0.00003 0.00008 0.00011 2.06250 R16 2.27741 -0.00008 -0.00004 -0.00009 -0.00012 2.27729 R17 2.62370 0.00003 0.00004 0.00002 0.00006 2.62375 R18 2.04753 -0.00001 -0.00001 -0.00002 -0.00002 2.04751 R19 2.62383 0.00003 0.00005 0.00002 0.00006 2.62389 R20 2.04708 0.00001 0.00000 0.00003 0.00003 2.04711 R21 2.62571 0.00001 -0.00001 0.00003 0.00002 2.62574 R22 2.04755 -0.00001 -0.00000 -0.00002 -0.00003 2.04752 R23 2.03244 0.00003 0.00006 0.00001 0.00007 2.03251 A1 2.09599 -0.00004 -0.00004 -0.00004 -0.00008 2.09591 A2 2.09942 0.00003 0.00004 0.00021 0.00025 2.09967 A3 2.08777 0.00001 0.00000 -0.00016 -0.00016 2.08761 A4 2.10296 -0.00011 -0.00019 -0.00006 -0.00025 2.10271 A5 2.07517 0.00011 0.00018 0.00005 0.00023 2.07541 A6 2.10460 0.00003 0.00002 0.00001 0.00003 2.10463 A7 2.17651 0.00003 -0.00006 -0.00012 -0.00017 2.17634 A8 2.17526 -0.00008 -0.00019 -0.00001 -0.00020 2.17507 A9 1.92857 0.00012 0.00025 -0.00007 0.00017 1.92874 A10 2.20566 -0.00005 -0.00028 -0.00002 -0.00029 2.20537 A11 1.90736 -0.00007 -0.00010 -0.00006 -0.00017 1.90719 A12 2.17012 0.00012 0.00038 0.00007 0.00045 2.17058 A13 1.84003 0.00001 -0.00005 0.00010 0.00004 1.84007 A14 1.88504 -0.00003 -0.00017 -0.00015 -0.00032 1.88472 A15 1.88992 0.00002 0.00028 0.00013 0.00042 1.89034 A16 1.98192 0.00013 -0.00039 0.00024 -0.00014 1.98178 A17 1.99385 -0.00014 0.00030 -0.00026 0.00004 1.99389 A18 1.86879 0.00000 0.00003 -0.00006 -0.00002 1.86876 A19 1.83996 0.00002 -0.00003 0.00002 -0.00003 1.83994 A20 1.99352 0.00010 0.00032 -0.00009 0.00024 1.99376 A21 1.98243 -0.00012 -0.00040 -0.00006 -0.00045 1.98198 A22 1.88907 0.00000 0.00028 0.00013 0.00041 1.88948 A23 1.88579 -0.00001 -0.00020 -0.00008 -0.00027 1.88552 A24 1.86877 0.00001 0.00003 0.00008 0.00011 1.86888 A25 1.90655 -0.00006 -0.00021 -0.00000 -0.00022 1.90632 A26 2.20650 -0.00009 -0.00013 -0.00013 -0.00026 2.20624 A27 2.17014 0.00015 0.00034 0.00014 0.00048 2.17062 A28 2.11253 -0.00002 -0.00011 0.00002 -0.00009 2.11244 A29 2.07210 0.00002 0.00011 0.00003 0.00014 2.07224 A30 2.09855 0.00000 -0.00000 -0.00005 -0.00006 2.09850 A31 2.07412 0.00002 0.00013 -0.00001 0.00012 2.07424 A32 2.10457 -0.00001 -0.00007 -0.00002 -0.00009 2.10448 A33 2.10449 -0.00000 -0.00006 0.00003 -0.00003 2.10446 A34 2.11276 -0.00003 -0.00009 -0.00003 -0.00012 2.11264 A35 2.09843 0.00001 -0.00000 -0.00000 -0.00000 2.09843 A36 2.07199 0.00002 0.00009 0.00003 0.00012 2.07211 A37 2.09572 -0.00004 -0.00007 0.00002 -0.00005 2.09567 A38 2.09971 0.00001 0.00004 -0.00007 -0.00003 2.09968 A39 2.08771 0.00003 0.00003 0.00005 0.00008 2.08780 D1 -3.12229 -0.00050 -0.00022 0.00036 0.00014 -3.12215 D2 -0.01302 0.00044 -0.00004 0.00062 0.00058 -0.01244 D3 0.01657 -0.00052 -0.00031 0.00153 0.00122 0.01779 D4 3.12584 0.00041 -0.00013 0.00179 0.00166 3.12750 D5 0.00694 -0.00016 0.00005 0.00018 0.00023 0.00716 D6 -3.13773 -0.00011 0.00001 0.00011 0.00011 -3.13761 D7 -3.13194 -0.00014 0.00014 -0.00099 -0.00085 -3.13279 D8 0.00658 -0.00008 0.00009 -0.00106 -0.00096 0.00562 D9 -3.03688 0.00245 -0.00000 0.00000 0.00000 -3.03687 D10 0.19340 0.00144 -0.00009 0.00318 0.00309 0.19649 D11 0.13759 0.00150 -0.00019 -0.00027 -0.00045 0.13714 D12 -2.91532 0.00049 -0.00027 0.00291 0.00263 -2.91268 D13 0.01191 -0.00045 -0.00004 -0.00094 -0.00098 0.01092 D14 -3.13988 -0.00038 0.00005 -0.00040 -0.00035 -3.14023 D15 3.12114 0.00048 0.00013 -0.00068 -0.00054 3.12060 D16 -0.03064 0.00056 0.00023 -0.00014 0.00009 -0.03056 D17 0.07564 -0.00053 0.00023 0.00328 0.00352 0.07915 D18 -3.07518 -0.00051 0.00068 0.00218 0.00286 -3.07232 D19 3.13935 0.00035 0.00029 0.00050 0.00079 3.14014 D20 -0.01146 0.00037 0.00074 -0.00060 0.00013 -0.01133 D21 3.11246 0.00051 0.00122 -0.00229 -0.00107 3.11139 D22 -0.03049 0.00058 0.00095 -0.00188 -0.00093 -0.03142 D23 0.04868 -0.00038 0.00116 0.00050 0.00165 0.05033 D24 -3.09428 -0.00031 0.00089 0.00091 0.00180 -3.09248 D25 -0.02957 -0.00021 -0.00229 0.00046 -0.00183 -0.03140 D26 2.09464 -0.00006 -0.00286 0.00072 -0.00214 2.09250 D27 -2.17046 -0.00006 -0.00276 0.00064 -0.00212 -2.17258 D28 3.10303 -0.00019 -0.00185 -0.00062 -0.00247 3.10055 D29 -1.05594 -0.00004 -0.00243 -0.00036 -0.00279 -1.05873 D30 0.96214 -0.00004 -0.00233 -0.00044 -0.00276 0.95938 D31 0.05582 -0.00001 0.00284 -0.00015 0.00269 0.05851 D32 2.12732 0.00006 0.00334 -0.00003 0.00331 2.13063 D33 -2.00552 0.00006 0.00332 -0.00004 0.00328 -2.00224 D34 -2.00437 -0.00006 0.00330 -0.00017 0.00313 -2.00124 D35 0.06713 0.00001 0.00380 -0.00004 0.00375 0.07088 D36 2.21748 0.00001 0.00378 -0.00006 0.00372 2.22120 D37 2.12860 -0.00006 0.00332 -0.00007 0.00325 2.13185 D38 -2.08309 0.00002 0.00382 0.00005 0.00387 -2.07922 D39 0.06726 0.00001 0.00380 0.00004 0.00384 0.07110 D40 -0.06513 0.00023 -0.00253 -0.00020 -0.00272 -0.06785 D41 3.07779 0.00016 -0.00227 -0.00060 -0.00286 3.07493 D42 -2.20513 0.00010 -0.00304 -0.00017 -0.00321 -2.20834 D43 0.93779 0.00004 -0.00277 -0.00057 -0.00335 0.93444 D44 2.06005 0.00009 -0.00312 -0.00029 -0.00341 2.05664 D45 -1.08022 0.00002 -0.00285 -0.00069 -0.00355 -1.08377 D46 0.00048 -0.00011 0.00002 -0.00065 -0.00063 -0.00015 D47 3.14057 0.00002 -0.00002 -0.00034 -0.00036 3.14021 D48 -3.13800 -0.00016 0.00007 -0.00058 -0.00051 -3.13851 D49 0.00210 -0.00003 0.00002 -0.00027 -0.00025 0.00185 D50 -0.00161 0.00010 -0.00010 0.00032 0.00022 -0.00140 D51 3.13846 0.00016 -0.00004 0.00058 0.00054 3.13900 D52 3.14148 -0.00003 -0.00006 0.00002 -0.00005 3.14143 D53 -0.00163 0.00003 0.00000 0.00028 0.00028 -0.00135 D54 -0.00467 0.00019 0.00012 0.00047 0.00059 -0.00408 D55 -3.13614 0.00011 0.00002 -0.00006 -0.00003 -3.13618 D56 3.13842 0.00012 0.00005 0.00022 0.00027 3.13869 D57 0.00695 0.00005 -0.00004 -0.00031 -0.00035 0.00659 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007034 0.001800 NO RMS Displacement 0.001691 0.001200 NO Predicted change in Energy=-5.071911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668636 -1.203822 1.098758 2 6 0 -0.034577 0.000079 1.432349 3 7 0 1.212096 -0.006150 2.161454 4 6 0 1.866458 1.151314 2.649400 5 8 0 1.451564 2.281746 2.598261 6 6 0 3.189774 0.752796 3.272672 7 6 0 3.252157 -0.761428 3.155626 8 6 0 2.002228 -1.158816 2.395212 9 8 0 1.742297 -2.285239 2.054848 10 1 0 4.118272 -1.132604 2.607039 11 1 0 3.238973 -1.274338 4.118935 12 1 0 3.985850 1.265219 2.729818 13 1 0 3.211121 1.123870 4.297834 14 6 0 -1.855917 -1.189122 0.377033 15 6 0 -2.429789 0.006940 -0.032656 16 6 0 -1.796405 1.199376 0.291157 17 6 0 -0.609550 1.207164 1.013630 18 1 0 -0.141003 2.144409 1.256241 19 1 0 -2.223244 2.145636 -0.019295 20 1 0 -3.354985 0.009727 -0.596134 21 1 0 -2.329523 -2.132882 0.134192 22 1 0 -0.239957 -2.143875 1.397543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400960 0.000000 3 N 2.469998 1.444239 0.000000 4 C 3.791814 2.533868 1.416334 0.000000 5 O 4.346600 2.962089 2.341498 1.205250 0.000000 6 C 4.841650 3.788114 2.392072 1.516064 2.411201 7 C 4.449611 3.788429 2.391792 2.415576 3.579622 8 C 2.969230 2.533518 1.416894 2.328035 3.490262 9 O 2.810012 2.960990 2.342375 3.489814 4.608381 10 H 5.019409 4.461953 3.148540 3.207607 4.332343 11 H 4.939215 4.422444 3.090026 3.150733 4.260635 12 H 5.515501 4.409971 3.103728 2.123974 2.733723 13 H 5.541186 4.473082 3.136425 2.127489 2.706523 14 C 1.389510 2.417678 3.741161 4.949481 5.283958 15 C 2.418203 2.807727 4.251779 5.192375 5.211657 16 C 2.774787 2.417576 3.741976 4.356625 4.128384 17 C 2.413212 1.401062 2.471442 2.968076 2.813178 18 H 3.393206 2.154181 2.697257 2.637618 2.087139 19 H 3.858201 3.391305 4.602979 4.983600 4.513794 20 H 3.400270 3.891008 5.335052 6.253013 6.202350 21 H 2.133563 3.391388 4.601723 5.892238 6.313256 22 H 1.075518 2.154050 2.694789 4.106385 4.887647 6 7 8 9 10 6 C 0.000000 7 C 1.520021 0.000000 8 C 2.415463 1.516071 0.000000 9 O 3.578818 2.411098 1.205089 0.000000 10 H 2.204520 1.090355 2.126782 2.697914 0.000000 11 H 2.197237 1.091428 2.124642 2.742702 1.754732 12 H 1.091332 2.197024 3.150026 4.253806 2.404613 13 H 1.090463 2.204693 3.208122 4.337102 2.961990 14 C 6.133087 5.830602 4.354221 4.118698 6.377073 15 C 6.562087 6.560492 5.186165 5.197890 7.151480 16 C 5.826735 6.126819 4.941430 5.270252 6.766450 17 C 4.443487 4.834903 3.785237 4.337303 5.510515 18 H 4.134810 4.854389 4.099023 4.879178 5.541200 19 H 6.486741 6.964995 5.882504 6.297637 7.606531 20 H 7.638958 7.637062 6.246069 6.186829 8.210653 21 H 6.974226 6.493467 4.982478 4.504648 6.977793 22 H 4.865168 4.146912 2.644443 2.093171 4.634621 11 12 13 14 15 11 H 0.000000 12 H 2.989451 0.000000 13 H 2.405032 1.754669 0.000000 14 C 6.321945 6.759114 6.811570 0.000000 15 C 7.142286 7.097532 7.198649 1.388431 0.000000 16 C 6.791625 6.275817 6.413617 2.390783 1.388501 17 C 5.532802 4.905749 5.038895 2.775045 2.418372 18 H 5.595273 4.469376 4.639992 3.850502 3.386528 19 H 7.658785 6.847306 7.015264 3.378257 2.148689 20 H 8.207374 8.156352 8.264744 2.152092 1.083283 21 H 6.900973 7.626815 7.657747 1.083493 2.148658 22 H 4.501669 5.590557 5.567745 2.136427 3.386272 16 17 18 19 20 16 C 0.000000 17 C 1.389479 0.000000 18 H 2.136546 1.075557 0.000000 19 H 1.083504 2.133465 2.441868 0.000000 20 H 2.152144 3.400384 4.279935 2.485094 0.000000 21 H 3.378283 3.858449 4.933947 4.282590 2.485100 22 H 3.850188 3.393148 4.291753 4.933636 4.279737 21 22 21 H 0.000000 22 H 2.441816 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144079 0.6204976 0.4523261 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6535243838 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.30D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000129 0.001722 0.000305 Rot= 1.000000 -0.000330 0.000031 -0.000181 Ang= -0.04 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. SCF Done: E(RB3LYP) = -591.889161975 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001301607 0.000080337 0.002265326 2 6 0.001225591 -0.000233130 -0.002085142 3 7 0.001445883 0.000376262 -0.002522905 4 6 -0.001353723 -0.000195365 0.002328229 5 8 0.000015481 -0.000004841 0.000007778 6 6 0.000002348 -0.000011768 0.000005331 7 6 0.000007028 0.000012757 0.000003709 8 6 0.000002255 -0.000043649 -0.000002070 9 8 -0.000012658 0.000027078 -0.000008350 10 1 -0.000001519 0.000004859 -0.000001047 11 1 -0.000004006 0.000001103 0.000003560 12 1 0.000000557 0.000006725 -0.000002917 13 1 0.000002272 -0.000002952 0.000002486 14 6 -0.000005108 0.000006966 -0.000001193 15 6 -0.000001769 -0.000001895 -0.000004290 16 6 0.000001090 -0.000010588 0.000001786 17 6 -0.000014969 0.000001084 0.000000145 18 1 -0.000006477 -0.000005129 -0.000002715 19 1 -0.000000976 0.000001231 0.000002118 20 1 0.000002152 -0.000001026 -0.000000757 21 1 0.000000655 -0.000002302 0.000001644 22 1 -0.000002499 -0.000005756 0.000009274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522905 RMS 0.000658621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002483108 RMS 0.000353365 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 32 out of 61 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= -5.47D-07 DEPred=-5.07D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.61D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00032 0.00519 0.00545 0.01761 0.01867 Eigenvalues --- 0.02042 0.02085 0.02239 0.02289 0.02299 Eigenvalues --- 0.02600 0.02758 0.02769 0.03533 0.03661 Eigenvalues --- 0.04751 0.05056 0.05520 0.08272 0.08611 Eigenvalues --- 0.08954 0.10396 0.14860 0.15042 0.15520 Eigenvalues --- 0.15882 0.15977 0.19286 0.19976 0.20729 Eigenvalues --- 0.21937 0.22199 0.23757 0.25459 0.26365 Eigenvalues --- 0.28737 0.29694 0.30610 0.31803 0.34579 Eigenvalues --- 0.34663 0.34728 0.34753 0.35575 0.35608 Eigenvalues --- 0.35629 0.35828 0.35974 0.36895 0.41011 Eigenvalues --- 0.42818 0.46227 0.46923 0.47288 0.48443 Eigenvalues --- 0.53206 0.95313 1.00031 1.119071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.12254503D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06681 -0.07442 0.00761 Iteration 1 RMS(Cart)= 0.00015385 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64743 -0.00002 -0.00001 -0.00001 -0.00002 2.64741 R2 2.62579 0.00000 0.00001 0.00001 0.00001 2.62581 R3 2.03243 0.00001 0.00000 -0.00000 0.00000 2.03243 R4 2.72922 -0.00001 -0.00001 -0.00003 -0.00005 2.72917 R5 2.64762 -0.00000 -0.00000 -0.00000 -0.00001 2.64762 R6 2.67648 0.00002 0.00000 0.00002 0.00002 2.67651 R7 2.67754 -0.00002 0.00001 0.00005 0.00006 2.67760 R8 2.27759 -0.00001 -0.00001 -0.00001 -0.00001 2.27758 R9 2.86495 0.00002 0.00000 0.00000 0.00001 2.86495 R10 2.87242 0.00001 -0.00002 0.00001 -0.00001 2.87241 R11 2.06232 0.00000 0.00001 0.00001 0.00002 2.06233 R12 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R13 2.86496 0.00001 0.00000 0.00002 0.00002 2.86498 R14 2.06047 -0.00000 0.00000 -0.00001 -0.00001 2.06047 R15 2.06250 0.00000 0.00001 0.00001 0.00001 2.06251 R16 2.27729 -0.00002 -0.00001 -0.00002 -0.00003 2.27726 R17 2.62375 -0.00000 0.00000 -0.00001 -0.00001 2.62374 R18 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R19 2.62389 0.00000 0.00000 -0.00000 -0.00000 2.62388 R20 2.04711 -0.00000 0.00000 -0.00001 -0.00000 2.04710 R21 2.62574 0.00000 0.00000 -0.00001 -0.00000 2.62573 R22 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04753 R23 2.03251 -0.00001 0.00000 0.00000 0.00000 2.03251 A1 2.09591 -0.00001 -0.00000 0.00001 0.00000 2.09591 A2 2.09967 0.00000 0.00001 0.00003 0.00004 2.09971 A3 2.08761 0.00000 -0.00001 -0.00003 -0.00004 2.08756 A4 2.10271 -0.00005 -0.00000 -0.00002 -0.00003 2.10268 A5 2.07541 0.00002 0.00000 -0.00001 -0.00001 2.07540 A6 2.10463 0.00006 0.00000 0.00004 0.00004 2.10467 A7 2.17634 0.00009 -0.00001 0.00010 0.00009 2.17643 A8 2.17507 -0.00006 -0.00000 -0.00010 -0.00010 2.17497 A9 1.92874 0.00005 -0.00001 -0.00000 -0.00001 1.92873 A10 2.20537 0.00004 -0.00000 -0.00002 -0.00002 2.20535 A11 1.90719 -0.00003 -0.00000 0.00000 0.00000 1.90719 A12 2.17058 -0.00000 0.00000 0.00001 0.00002 2.17059 A13 1.84007 0.00000 0.00001 0.00000 0.00001 1.84008 A14 1.88472 -0.00001 -0.00001 -0.00001 -0.00002 1.88470 A15 1.89034 0.00001 0.00001 0.00002 0.00003 1.89037 A16 1.98178 0.00012 0.00002 0.00002 0.00004 1.98182 A17 1.99389 -0.00012 -0.00002 -0.00005 -0.00007 1.99382 A18 1.86876 -0.00000 -0.00000 0.00001 0.00001 1.86877 A19 1.83994 0.00002 0.00000 0.00001 0.00002 1.83995 A20 1.99376 0.00011 -0.00001 -0.00002 -0.00003 1.99373 A21 1.98198 -0.00012 -0.00000 -0.00004 -0.00004 1.98194 A22 1.88948 -0.00001 0.00001 0.00001 0.00002 1.88950 A23 1.88552 -0.00000 -0.00000 -0.00002 -0.00002 1.88550 A24 1.86888 0.00001 0.00001 0.00005 0.00005 1.86893 A25 1.90632 -0.00002 -0.00000 -0.00002 -0.00002 1.90630 A26 2.20624 -0.00001 -0.00001 -0.00005 -0.00006 2.20618 A27 2.17062 0.00004 0.00001 0.00007 0.00008 2.17070 A28 2.11244 0.00000 0.00000 0.00001 0.00001 2.11245 A29 2.07224 -0.00000 0.00000 -0.00002 -0.00002 2.07222 A30 2.09850 0.00000 -0.00000 0.00001 0.00001 2.09851 A31 2.07424 -0.00000 -0.00000 -0.00002 -0.00002 2.07422 A32 2.10448 -0.00000 -0.00000 0.00001 0.00001 2.10449 A33 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A34 2.11264 0.00000 -0.00000 0.00001 0.00001 2.11265 A35 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09843 A36 2.07211 -0.00000 0.00000 -0.00002 -0.00002 2.07210 A37 2.09567 -0.00001 0.00000 0.00000 0.00001 2.09568 A38 2.09968 0.00001 -0.00000 0.00000 -0.00000 2.09968 A39 2.08780 0.00000 0.00000 -0.00001 -0.00000 2.08779 D1 -3.12215 -0.00049 0.00002 0.00001 0.00004 -3.12211 D2 -0.01244 0.00043 0.00004 0.00009 0.00013 -0.01231 D3 0.01779 -0.00055 0.00010 0.00010 0.00020 0.01800 D4 3.12750 0.00038 0.00012 0.00018 0.00030 3.12780 D5 0.00716 -0.00017 0.00001 -0.00003 -0.00001 0.00715 D6 -3.13761 -0.00012 0.00001 -0.00001 -0.00000 -3.13762 D7 -3.13279 -0.00012 -0.00007 -0.00011 -0.00018 -3.13297 D8 0.00562 -0.00006 -0.00007 -0.00010 -0.00017 0.00545 D9 -3.03687 0.00248 0.00000 0.00000 0.00000 -3.03687 D10 0.19649 0.00145 0.00021 0.00004 0.00025 0.19674 D11 0.13714 0.00154 -0.00002 -0.00007 -0.00009 0.13705 D12 -2.91268 0.00050 0.00020 -0.00004 0.00016 -2.91253 D13 0.01092 -0.00043 -0.00006 -0.00006 -0.00012 0.01080 D14 -3.14023 -0.00038 -0.00003 -0.00007 -0.00010 -3.14033 D15 3.12060 0.00049 -0.00005 0.00001 -0.00003 3.12056 D16 -0.03056 0.00055 -0.00001 0.00000 -0.00001 -0.03056 D17 0.07915 -0.00057 0.00022 -0.00016 0.00006 0.07921 D18 -3.07232 -0.00053 0.00014 -0.00017 -0.00002 -3.07235 D19 3.14014 0.00033 0.00003 -0.00019 -0.00016 3.13998 D20 -0.01133 0.00038 -0.00004 -0.00020 -0.00025 -0.01158 D21 3.11139 0.00053 -0.00016 0.00016 0.00000 3.11139 D22 -0.03142 0.00058 -0.00013 0.00018 0.00005 -0.03137 D23 0.05033 -0.00038 0.00003 0.00019 0.00022 0.05055 D24 -3.09248 -0.00033 0.00006 0.00020 0.00026 -3.09222 D25 -0.03140 -0.00022 0.00004 0.00014 0.00017 -0.03122 D26 2.09250 -0.00009 0.00006 0.00016 0.00022 2.09272 D27 -2.17258 -0.00009 0.00005 0.00018 0.00023 -2.17234 D28 3.10055 -0.00018 -0.00003 0.00013 0.00009 3.10064 D29 -1.05873 -0.00004 -0.00002 0.00015 0.00013 -1.05859 D30 0.95938 -0.00004 -0.00002 0.00017 0.00015 0.95953 D31 0.05851 -0.00000 -0.00002 -0.00002 -0.00004 0.05847 D32 2.13063 0.00006 -0.00001 -0.00001 -0.00002 2.13061 D33 -2.00224 0.00006 -0.00001 0.00001 -0.00001 -2.00224 D34 -2.00124 -0.00006 -0.00002 -0.00003 -0.00005 -2.00128 D35 0.07088 0.00000 -0.00002 -0.00001 -0.00003 0.07086 D36 2.22120 0.00000 -0.00002 0.00001 -0.00001 2.22119 D37 2.13185 -0.00006 -0.00002 -0.00002 -0.00004 2.13181 D38 -2.07922 0.00000 -0.00001 -0.00001 -0.00002 -2.07924 D39 0.07110 -0.00000 -0.00001 0.00001 -0.00000 0.07109 D40 -0.06785 0.00023 -0.00000 -0.00009 -0.00010 -0.06795 D41 3.07493 0.00018 -0.00003 -0.00011 -0.00014 3.07479 D42 -2.20834 0.00009 -0.00000 -0.00008 -0.00009 -2.20842 D43 0.93444 0.00004 -0.00003 -0.00010 -0.00013 0.93431 D44 2.05664 0.00009 -0.00001 -0.00014 -0.00015 2.05649 D45 -1.08377 0.00004 -0.00004 -0.00015 -0.00019 -1.08396 D46 -0.00015 -0.00009 -0.00004 -0.00006 -0.00011 -0.00026 D47 3.14021 0.00003 -0.00002 -0.00002 -0.00004 3.14016 D48 -3.13851 -0.00015 -0.00004 -0.00008 -0.00012 -3.13863 D49 0.00185 -0.00003 -0.00002 -0.00003 -0.00005 0.00179 D50 -0.00140 0.00009 0.00002 0.00009 0.00011 -0.00128 D51 3.13900 0.00015 0.00004 0.00010 0.00014 3.13914 D52 3.14143 -0.00003 0.00000 0.00005 0.00005 3.14148 D53 -0.00135 0.00003 0.00002 0.00006 0.00007 -0.00128 D54 -0.00408 0.00017 0.00003 -0.00003 0.00000 -0.00408 D55 -3.13618 0.00012 -0.00000 -0.00002 -0.00002 -3.13620 D56 3.13869 0.00012 0.00001 -0.00004 -0.00002 3.13867 D57 0.00659 0.00006 -0.00002 -0.00003 -0.00005 0.00654 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.594112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.401 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0755 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4442 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4011 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4163 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4169 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2053 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5161 -DE/DX = 0.0 ! ! R10 R(6,7) 1.52 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0905 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5161 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0904 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0914 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2051 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3884 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0835 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3885 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0756 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.0866 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3022 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.6111 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4762 -DE/DX = -0.0001 ! ! A5 A(1,2,17) 118.912 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.5863 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 124.695 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 124.6221 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 110.5086 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.3584 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.274 -DE/DX = 0.0 ! ! A12 A(5,4,6) 124.365 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.428 -DE/DX = 0.0 ! ! A14 A(4,6,12) 107.9864 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3083 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5474 -DE/DX = 0.0001 ! ! A17 A(7,6,13) 114.2413 -DE/DX = -0.0001 ! ! A18 A(12,6,13) 107.0722 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4206 -DE/DX = 0.0 ! ! A20 A(6,7,10) 114.2339 -DE/DX = 0.0001 ! ! A21 A(6,7,11) 113.5589 -DE/DX = -0.0001 ! ! A22 A(8,7,10) 108.2592 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.0322 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0787 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.2244 -DE/DX = 0.0 ! ! A26 A(3,8,9) 126.4081 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.3675 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.034 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.7307 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.235 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.8455 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.5778 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.5767 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.0454 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2312 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.7234 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.073 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.3028 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.6219 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.8861 -DE/DX = -0.0005 ! ! D2 D(14,1,2,17) -0.7129 -DE/DX = 0.0004 ! ! D3 D(22,1,2,3) 1.0195 -DE/DX = -0.0005 ! ! D4 D(22,1,2,17) 179.1927 -DE/DX = 0.0004 ! ! D5 D(2,1,14,15) 0.4104 -DE/DX = -0.0002 ! ! D6 D(2,1,14,21) -179.7719 -DE/DX = -0.0001 ! ! D7 D(22,1,14,15) -179.4959 -DE/DX = -0.0001 ! ! D8 D(22,1,14,21) 0.3218 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -174.0 -DE/DX = 0.0025 ! ! D10 D(1,2,3,8) 11.2579 -DE/DX = 0.0014 ! ! D11 D(17,2,3,4) 7.8575 -DE/DX = 0.0015 ! ! D12 D(17,2,3,8) -166.8845 -DE/DX = 0.0005 ! ! D13 D(1,2,17,16) 0.6259 -DE/DX = -0.0004 ! ! D14 D(1,2,17,18) -179.9218 -DE/DX = -0.0004 ! ! D15 D(3,2,17,16) 178.7971 -DE/DX = 0.0005 ! ! D16 D(3,2,17,18) -1.7507 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) 4.535 -DE/DX = -0.0006 ! ! D18 D(2,3,4,6) -176.0311 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) 179.9168 -DE/DX = 0.0003 ! ! D20 D(8,3,4,6) -0.6493 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 178.2696 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -1.8001 -DE/DX = 0.0006 ! ! D23 D(4,3,8,7) 2.8837 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) -177.186 -DE/DX = -0.0003 ! ! D25 D(3,4,6,7) -1.799 -DE/DX = -0.0002 ! ! D26 D(3,4,6,12) 119.8916 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -124.4795 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 177.6486 -DE/DX = -0.0002 ! ! D29 D(5,4,6,12) -60.6607 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 54.9682 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 3.3525 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 122.0762 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -114.7197 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -114.6623 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 4.0614 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 127.2655 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 122.1459 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -119.1305 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 4.0737 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -3.8875 -DE/DX = 0.0002 ! ! D41 D(6,7,8,9) 176.1805 -DE/DX = 0.0002 ! ! D42 D(10,7,8,3) -126.5284 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 53.5396 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 117.8367 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -62.0953 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.0086 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.9206 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.8235 -DE/DX = -0.0002 ! ! D49 D(21,14,15,20) 0.1057 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0799 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.8517 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) 179.9908 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0776 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.2337 -DE/DX = 0.0002 ! ! D55 D(15,16,17,18) -179.6897 -DE/DX = 0.0001 ! ! D56 D(19,16,17,2) 179.8336 -DE/DX = 0.0001 ! ! D57 D(19,16,17,18) 0.3776 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01732412 RMS(Int)= 0.00733975 Iteration 2 RMS(Cart)= 0.00016220 RMS(Int)= 0.00733902 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00733902 Iteration 1 RMS(Cart)= 0.01012607 RMS(Int)= 0.00428964 Iteration 2 RMS(Cart)= 0.00591946 RMS(Int)= 0.00478223 Iteration 3 RMS(Cart)= 0.00346018 RMS(Int)= 0.00544247 Iteration 4 RMS(Cart)= 0.00202259 RMS(Int)= 0.00591444 Iteration 5 RMS(Cart)= 0.00118227 RMS(Int)= 0.00621264 Iteration 6 RMS(Cart)= 0.00069107 RMS(Int)= 0.00639341 Iteration 7 RMS(Cart)= 0.00040395 RMS(Int)= 0.00650109 Iteration 8 RMS(Cart)= 0.00023612 RMS(Int)= 0.00656468 Iteration 9 RMS(Cart)= 0.00013802 RMS(Int)= 0.00660207 Iteration 10 RMS(Cart)= 0.00008068 RMS(Int)= 0.00662400 Iteration 11 RMS(Cart)= 0.00004716 RMS(Int)= 0.00663684 Iteration 12 RMS(Cart)= 0.00002757 RMS(Int)= 0.00664435 Iteration 13 RMS(Cart)= 0.00001611 RMS(Int)= 0.00664875 Iteration 14 RMS(Cart)= 0.00000942 RMS(Int)= 0.00665132 Iteration 15 RMS(Cart)= 0.00000551 RMS(Int)= 0.00665282 Iteration 16 RMS(Cart)= 0.00000322 RMS(Int)= 0.00665370 Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.00665421 Iteration 18 RMS(Cart)= 0.00000110 RMS(Int)= 0.00665451 Iteration 19 RMS(Cart)= 0.00000064 RMS(Int)= 0.00665469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678170 -1.201182 1.116733 2 6 0 -0.014271 0.000249 1.397188 3 7 0 1.232035 -0.004669 2.126881 4 6 0 1.854023 1.146656 2.668602 5 8 0 1.419134 2.270587 2.648754 6 6 0 3.173227 0.750002 3.302133 7 6 0 3.260210 -0.759540 3.143221 8 6 0 2.028966 -1.154156 2.351461 9 8 0 1.788014 -2.275444 1.981365 10 1 0 4.140208 -1.107377 2.601419 11 1 0 3.236435 -1.295100 4.093961 12 1 0 3.969458 1.293997 2.790971 13 1 0 3.170353 1.086593 4.339429 14 6 0 -1.877618 -1.186728 0.415359 15 6 0 -2.438825 0.006941 -0.018370 16 6 0 -1.782649 1.197608 0.264485 17 6 0 -0.583269 1.205726 0.966003 18 1 0 -0.099280 2.141939 1.180889 19 1 0 -2.202299 2.142294 -0.060274 20 1 0 -3.374198 0.009558 -0.564817 21 1 0 -2.372074 -2.128697 0.209618 22 1 0 -0.262209 -2.139256 1.438905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401019 0.000000 3 N 2.470005 1.444214 0.000000 4 C 3.785848 2.534021 1.416291 0.000000 5 O 4.335776 2.962347 2.341826 1.205298 0.000000 6 C 4.839044 3.788283 2.391437 1.516244 2.411623 7 C 4.451128 3.787894 2.390872 2.415825 3.579906 8 C 2.975795 2.533399 1.416636 2.329146 3.491296 9 O 2.825543 2.961127 2.342372 3.491049 4.609542 10 H 5.042803 4.465054 3.146208 3.211202 4.337871 11 H 4.919029 4.417873 3.090669 3.147203 4.255036 12 H 5.534387 4.414353 3.101779 2.124088 2.734613 13 H 5.516414 4.469761 3.137404 2.127909 2.706842 14 C 1.389535 2.417636 3.741191 4.944384 5.273486 15 C 2.418248 2.807545 4.251758 5.191080 5.207830 16 C 2.774958 2.417404 3.741966 4.359789 4.133695 17 C 2.413489 1.401018 2.471441 2.973672 2.824039 18 H 3.393477 2.154262 2.697263 2.649391 2.115836 19 H 3.858386 3.391167 4.603015 4.989169 4.524386 20 H 3.400303 3.890843 5.335056 6.251582 6.198009 21 H 2.133648 3.391456 4.601847 5.885103 6.298917 22 H 1.075547 2.154228 2.694909 4.097293 4.872101 6 7 8 9 10 6 C 0.000000 7 C 1.520373 0.000000 8 C 2.416387 1.516102 0.000000 9 O 3.580023 2.411480 1.205121 0.000000 10 H 2.208146 1.090383 2.126502 2.698456 0.000000 11 H 2.193953 1.091466 2.124653 2.742637 1.754915 12 H 1.091422 2.200938 3.154700 4.260877 2.414888 13 H 1.090544 2.201635 3.205579 4.332969 2.962229 14 C 6.131510 5.832752 4.360155 4.132134 6.403076 15 C 6.563003 6.562176 5.188970 5.203306 7.168590 16 C 5.829954 6.127640 4.941121 5.268719 6.771592 17 C 4.447072 4.834757 3.783161 4.332723 5.507837 18 H 4.140830 4.853401 4.094376 4.869899 5.527135 19 H 6.491574 6.965775 5.881042 6.293433 7.607389 20 H 7.640047 7.639137 6.249247 6.192956 8.230364 21 H 6.971436 6.496403 4.990630 4.524042 7.012392 22 H 4.860211 4.149186 2.655685 2.125141 4.668778 11 12 13 14 15 11 H 0.000000 12 H 2.989738 0.000000 13 H 2.395221 1.754796 0.000000 14 C 6.300587 6.781285 6.785892 0.000000 15 C 7.128475 7.114422 7.184633 1.388496 0.000000 16 C 6.787465 6.283244 6.414805 2.390992 1.388619 17 C 5.534292 4.905672 5.048156 2.775317 2.418504 18 H 5.605910 4.457129 4.666973 3.850785 3.386725 19 H 7.658536 6.851262 7.024051 3.378466 2.148821 20 H 8.191875 8.175596 8.248805 2.152114 1.083297 21 H 6.873019 7.654623 7.623119 1.083569 2.148810 22 H 4.472408 5.614474 5.531874 2.136469 3.386365 16 17 18 19 20 16 C 0.000000 17 C 1.389498 0.000000 18 H 2.136653 1.075600 0.000000 19 H 1.083515 2.133462 2.441961 0.000000 20 H 2.152262 3.400516 4.280143 2.485251 0.000000 21 H 3.378571 3.858798 4.934298 4.282877 2.485183 22 H 3.850411 3.393467 4.292056 4.933878 4.279810 21 22 21 H 0.000000 22 H 2.441883 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142733 0.6191701 0.4528018 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.4437690632 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.42D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004106 0.028191 -0.011161 Rot= 0.999981 -0.005347 -0.000424 -0.003168 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.889716843 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391605 0.000594017 0.001622762 2 6 -0.000680057 -0.000076320 0.000952704 3 7 0.000765667 0.000268139 -0.001956324 4 6 -0.001076225 0.000025807 0.001879174 5 8 -0.000481349 -0.000432818 -0.000331351 6 6 -0.000106817 -0.000114252 0.000161979 7 6 -0.000011840 0.000017184 0.000165673 8 6 0.000436017 -0.000038415 -0.000598844 9 8 -0.000640616 0.000443518 -0.000458437 10 1 0.000084864 0.000293215 0.000020803 11 1 0.000041749 -0.000262713 -0.000148153 12 1 0.000086875 -0.000325700 -0.000058889 13 1 -0.000043676 0.000281626 -0.000139905 14 6 0.000088394 -0.000305317 -0.000050641 15 6 0.000087457 0.000087788 0.000250479 16 6 0.000023165 0.000177325 -0.000135011 17 6 0.001269435 -0.000585482 -0.001191979 18 1 0.000194049 0.000193056 0.000038373 19 1 -0.000024324 -0.000024331 0.000001863 20 1 0.000053969 0.000002906 -0.000016203 21 1 -0.000008975 0.000059039 0.000022637 22 1 0.000333843 -0.000278272 -0.000030711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956324 RMS 0.000549818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021398 RMS 0.000456858 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00032 0.00518 0.00544 0.01762 0.01867 Eigenvalues --- 0.02042 0.02086 0.02239 0.02288 0.02299 Eigenvalues --- 0.02599 0.02758 0.02768 0.03532 0.03661 Eigenvalues --- 0.04748 0.05056 0.05520 0.08275 0.08612 Eigenvalues --- 0.08957 0.10396 0.14860 0.15042 0.15523 Eigenvalues --- 0.15882 0.15977 0.19276 0.19969 0.20734 Eigenvalues --- 0.21944 0.22198 0.23760 0.25463 0.26372 Eigenvalues --- 0.28741 0.29693 0.30612 0.31810 0.34579 Eigenvalues --- 0.34663 0.34728 0.34753 0.35575 0.35608 Eigenvalues --- 0.35628 0.35827 0.35975 0.36894 0.41011 Eigenvalues --- 0.42820 0.46229 0.46923 0.47287 0.48443 Eigenvalues --- 0.53204 0.95317 1.00030 1.124241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.96598000D-04 EMin= 3.19603558D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05760874 RMS(Int)= 0.00117771 Iteration 2 RMS(Cart)= 0.00219024 RMS(Int)= 0.00021129 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00021129 Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001619 RMS(Int)= 0.00001308 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001489 Iteration 4 RMS(Cart)= 0.00000554 RMS(Int)= 0.00001618 Iteration 5 RMS(Cart)= 0.00000324 RMS(Int)= 0.00001700 Iteration 6 RMS(Cart)= 0.00000190 RMS(Int)= 0.00001749 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001779 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64754 -0.00069 0.00000 -0.00230 -0.00225 2.64530 R2 2.62584 -0.00015 0.00000 -0.00000 -0.00001 2.62583 R3 2.03249 0.00036 0.00000 0.00091 0.00091 2.03340 R4 2.72917 -0.00156 0.00000 -0.00435 -0.00435 2.72482 R5 2.64754 -0.00066 0.00000 -0.00177 -0.00171 2.64583 R6 2.67640 -0.00078 0.00000 -0.00245 -0.00229 2.67411 R7 2.67705 -0.00086 0.00000 -0.00157 -0.00143 2.67562 R8 2.27768 -0.00022 0.00000 -0.00030 -0.00030 2.27738 R9 2.86529 0.00013 0.00000 0.00029 0.00026 2.86555 R10 2.87309 0.00029 0.00000 0.00139 0.00121 2.87430 R11 2.06249 -0.00007 0.00000 0.00012 0.00012 2.06261 R12 2.06083 -0.00005 0.00000 -0.00016 -0.00016 2.06067 R13 2.86502 0.00012 0.00000 0.00080 0.00074 2.86575 R14 2.06053 -0.00004 0.00000 -0.00030 -0.00030 2.06023 R15 2.06257 -0.00000 0.00000 0.00028 0.00028 2.06285 R16 2.27735 -0.00014 0.00000 -0.00055 -0.00055 2.27680 R17 2.62388 0.00020 0.00000 0.00018 0.00013 2.62401 R18 2.04765 -0.00005 0.00000 -0.00018 -0.00018 2.04747 R19 2.62411 0.00011 0.00000 0.00050 0.00045 2.62456 R20 2.04714 -0.00004 0.00000 -0.00009 -0.00009 2.04705 R21 2.62577 -0.00008 0.00000 -0.00031 -0.00031 2.62546 R22 2.04755 -0.00001 0.00000 -0.00008 -0.00008 2.04747 R23 2.03259 0.00026 0.00000 0.00090 0.00090 2.03349 A1 2.09574 -0.00026 0.00000 -0.00112 -0.00103 2.09471 A2 2.09984 0.00002 0.00000 0.00035 0.00031 2.10015 A3 2.08760 0.00024 0.00000 0.00077 0.00072 2.08833 A4 2.10267 -0.00064 0.00000 -0.00251 -0.00307 2.09960 A5 2.07578 0.00079 0.00000 0.00334 0.00298 2.07876 A6 2.10471 -0.00015 0.00000 -0.00047 -0.00103 2.10368 A7 2.17666 0.00000 0.00000 -0.00131 -0.00265 2.17401 A8 2.17526 -0.00069 0.00000 -0.00476 -0.00607 2.16919 A9 1.93042 0.00070 0.00000 0.00269 0.00191 1.93233 A10 2.20593 -0.00063 0.00000 -0.00455 -0.00468 2.20125 A11 1.90631 -0.00031 0.00000 -0.00125 -0.00103 1.90528 A12 2.17093 0.00094 0.00000 0.00572 0.00559 2.17652 A13 1.83988 -0.00002 0.00000 0.00012 -0.00001 1.83987 A14 1.88457 0.00016 0.00000 0.00088 0.00091 1.88548 A15 1.89061 -0.00014 0.00000 0.00069 0.00072 1.89134 A16 1.98689 -0.00023 0.00000 -0.00681 -0.00678 1.98010 A17 1.98889 0.00023 0.00000 0.00523 0.00527 1.99415 A18 1.86875 0.00000 0.00000 0.00004 0.00003 1.86877 A19 1.84061 -0.00022 0.00000 -0.00073 -0.00089 1.83972 A20 1.99856 -0.00017 0.00000 -0.00503 -0.00498 1.99358 A21 1.97675 0.00027 0.00000 0.00354 0.00357 1.98032 A22 1.88903 0.00025 0.00000 0.00085 0.00090 1.88994 A23 1.88546 -0.00007 0.00000 0.00128 0.00132 1.88678 A24 1.86908 -0.00005 0.00000 0.00032 0.00030 1.86938 A25 1.90545 -0.00015 0.00000 -0.00192 -0.00175 1.90370 A26 2.20659 -0.00092 0.00000 -0.00415 -0.00424 2.20235 A27 2.17115 0.00108 0.00000 0.00608 0.00599 2.17714 A28 2.11239 -0.00022 0.00000 -0.00137 -0.00139 2.11101 A29 2.07224 0.00014 0.00000 0.00135 0.00136 2.07360 A30 2.09855 0.00009 0.00000 0.00001 0.00002 2.09857 A31 2.07432 0.00020 0.00000 0.00183 0.00176 2.07608 A32 2.10440 -0.00009 0.00000 -0.00081 -0.00078 2.10362 A33 2.10446 -0.00011 0.00000 -0.00100 -0.00098 2.10348 A34 2.11266 -0.00022 0.00000 -0.00122 -0.00123 2.11143 A35 2.09846 0.00008 0.00000 -0.00021 -0.00021 2.09825 A36 2.07207 0.00014 0.00000 0.00144 0.00144 2.07351 A37 2.09546 -0.00029 0.00000 -0.00131 -0.00122 2.09423 A38 2.09982 0.00007 0.00000 0.00040 0.00034 2.10016 A39 2.08789 0.00021 0.00000 0.00085 0.00080 2.08868 D1 3.14033 0.00004 0.00000 0.03306 0.03309 -3.10976 D2 0.00585 -0.00008 0.00000 -0.02512 -0.02518 -0.01933 D3 -0.00515 -0.00004 0.00000 0.03462 0.03465 0.02950 D4 -3.13963 -0.00016 0.00000 -0.02357 -0.02362 3.11994 D5 -0.00013 0.00001 0.00000 0.01121 0.01120 0.01107 D6 3.14063 0.00001 0.00000 0.00739 0.00739 -3.13517 D7 -3.13787 0.00009 0.00000 0.00967 0.00965 -3.12821 D8 0.00290 0.00009 0.00000 0.00584 0.00584 0.00873 D9 -2.93216 0.00190 0.00000 0.00000 0.00000 -2.93215 D10 0.25759 0.00150 0.00000 0.09714 0.09699 0.35458 D11 0.20221 0.00202 0.00000 0.05917 0.05912 0.26133 D12 -2.89123 0.00162 0.00000 0.15631 0.15611 -2.73512 D13 -0.00736 0.00008 0.00000 0.02453 0.02459 0.01723 D14 3.12709 0.00009 0.00000 0.01574 0.01581 -3.14028 D15 3.14134 -0.00003 0.00000 -0.03371 -0.03380 3.10754 D16 -0.00738 -0.00003 0.00000 -0.04250 -0.04258 -0.04996 D17 0.05474 -0.00032 0.00000 0.06415 0.06426 0.11900 D18 -3.09462 -0.00027 0.00000 0.05422 0.05439 -3.04023 D19 -3.12917 0.00000 0.00000 -0.02140 -0.02152 3.13249 D20 0.00465 0.00005 0.00000 -0.03133 -0.03139 -0.02674 D21 3.13362 0.00028 0.00000 -0.04881 -0.04878 3.08484 D22 -0.00691 0.00040 0.00000 -0.04960 -0.04959 -0.05650 D23 0.03431 -0.00006 0.00000 0.03656 0.03662 0.07093 D24 -3.10623 0.00006 0.00000 0.03577 0.03581 -3.07041 D25 -0.04081 -0.00002 0.00000 0.01337 0.01338 -0.02743 D26 2.08892 -0.00022 0.00000 0.00589 0.00588 2.09480 D27 -2.17611 -0.00021 0.00000 0.00675 0.00676 -2.16935 D28 3.09320 0.00002 0.00000 0.00363 0.00363 3.09683 D29 -1.06025 -0.00018 0.00000 -0.00386 -0.00387 -1.06413 D30 0.95790 -0.00017 0.00000 -0.00300 -0.00299 0.95491 D31 0.05849 -0.00002 0.00000 0.00789 0.00787 0.06636 D32 2.13322 0.00004 0.00000 0.00560 0.00558 2.13880 D33 -1.99978 0.00006 0.00000 0.00488 0.00489 -1.99489 D34 -2.00375 -0.00008 0.00000 0.01047 0.01047 -1.99328 D35 0.07098 -0.00001 0.00000 0.00818 0.00818 0.07916 D36 2.22117 0.00001 0.00000 0.00747 0.00749 2.22866 D37 2.12924 -0.00008 0.00000 0.01172 0.01171 2.14094 D38 -2.07922 -0.00002 0.00000 0.00943 0.00941 -2.06980 D39 0.07097 0.00000 0.00000 0.00872 0.00873 0.07970 D40 -0.05834 0.00005 0.00000 -0.02667 -0.02666 -0.08500 D41 3.08222 -0.00006 0.00000 -0.02590 -0.02588 3.05634 D42 -2.20466 0.00025 0.00000 -0.02076 -0.02075 -2.22540 D43 0.93590 0.00014 0.00000 -0.01999 -0.01996 0.91594 D44 2.06034 0.00021 0.00000 -0.02224 -0.02226 2.03808 D45 -1.08228 0.00010 0.00000 -0.02148 -0.02148 -1.10376 D46 -0.00408 0.00007 0.00000 0.00364 0.00365 -0.00043 D47 3.14135 -0.00001 0.00000 -0.00197 -0.00196 3.13939 D48 3.13836 0.00007 0.00000 0.00752 0.00752 -3.13731 D49 0.00060 -0.00002 0.00000 0.00191 0.00191 0.00251 D50 0.00253 -0.00007 0.00000 -0.00424 -0.00424 -0.00170 D51 -3.13784 -0.00005 0.00000 -0.00732 -0.00732 3.13802 D52 3.14029 0.00001 0.00000 0.00137 0.00137 -3.14153 D53 -0.00009 0.00003 0.00000 -0.00172 -0.00172 -0.00181 D54 0.00321 -0.00001 0.00000 -0.01002 -0.01003 -0.00681 D55 -3.13129 -0.00001 0.00000 -0.00129 -0.00130 -3.13260 D56 -3.13958 -0.00002 0.00000 -0.00698 -0.00698 3.13663 D57 0.00910 -0.00003 0.00000 0.00175 0.00174 0.01084 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.199663 0.001800 NO RMS Displacement 0.057775 0.001200 NO Predicted change in Energy=-2.625720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716281 -1.199403 1.184786 2 6 0 -0.047870 -0.000637 1.459946 3 7 0 1.192796 -0.011583 2.194613 4 6 0 1.817956 1.138767 2.731568 5 8 0 1.357535 2.252254 2.754411 6 6 0 3.166482 0.750170 3.305928 7 6 0 3.276303 -0.752669 3.098814 8 6 0 2.029873 -1.145520 2.329512 9 8 0 1.803624 -2.250978 1.907146 10 1 0 4.147048 -1.062045 2.520296 11 1 0 3.292259 -1.319923 4.031331 12 1 0 3.934738 1.318608 2.778672 13 1 0 3.197805 1.061917 4.350406 14 6 0 -1.891670 -1.185682 0.443794 15 6 0 -2.414091 0.004509 -0.044705 16 6 0 -1.742808 1.191530 0.218514 17 6 0 -0.567613 1.199264 0.959529 18 1 0 -0.069152 2.132042 1.158045 19 1 0 -2.130305 2.131679 -0.155497 20 1 0 -3.329835 0.007023 -0.623356 21 1 0 -2.396101 -2.124258 0.247484 22 1 0 -0.323490 -2.135065 1.542679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399830 0.000000 3 N 2.464800 1.441911 0.000000 4 C 3.779144 2.529145 1.415080 0.000000 5 O 4.321848 2.954035 2.337835 1.205140 0.000000 6 C 4.834865 3.781986 2.389713 1.516383 2.415102 7 C 4.450146 3.781742 2.389099 2.416439 3.581878 8 C 2.975678 2.526642 1.415878 2.329062 3.489620 9 O 2.824453 2.948229 2.338939 3.488588 4.603906 10 H 5.045237 4.455139 3.152324 3.211367 4.338291 11 H 4.917899 4.416900 3.081077 3.147715 4.258419 12 H 5.523841 4.397796 3.103027 2.124930 2.741215 13 H 5.518585 4.474169 3.133673 2.128503 2.711217 14 C 1.389531 2.415884 3.736014 4.939464 5.264569 15 C 2.417356 2.804104 4.245519 5.186950 5.206973 16 C 2.775608 2.415622 3.737675 4.358585 4.143433 17 C 2.413803 1.400111 2.467919 2.972326 2.834887 18 H 3.393820 2.154046 2.694831 2.650235 2.144358 19 H 3.859006 3.390127 4.599955 4.990970 4.543911 20 H 3.399339 3.887351 5.328741 6.247889 6.198533 21 H 2.134406 3.390282 4.597269 5.880160 6.287155 22 H 1.076028 2.153740 2.689482 4.088670 4.852083 6 7 8 9 10 6 C 0.000000 7 C 1.521013 0.000000 8 C 2.416383 1.516492 0.000000 9 O 3.580623 2.415323 1.204831 0.000000 10 H 2.205186 1.090225 2.127392 2.698360 0.000000 11 H 2.197115 1.091613 2.126082 2.755913 1.755104 12 H 1.091484 2.196864 3.146773 4.247722 2.404026 13 H 1.090459 2.205757 3.212609 4.346093 2.959996 14 C 6.125703 5.826198 4.351556 4.114784 6.386960 15 C 6.551758 6.544892 5.168006 5.165855 7.124978 16 C 5.816189 6.104713 4.914391 5.222980 6.713211 17 C 4.432915 4.812720 3.757899 4.292425 5.456880 18 H 4.122171 4.824957 4.064560 4.824863 5.462074 19 H 6.476571 6.938401 5.849990 6.240030 7.534248 20 H 7.628478 7.620548 6.226898 6.152594 8.181029 21 H 6.968410 6.495191 4.988187 4.517546 7.007622 22 H 4.859375 4.158255 2.671446 2.161223 4.700299 11 12 13 14 15 11 H 0.000000 12 H 2.990615 0.000000 13 H 2.404972 1.754796 0.000000 14 C 6.305677 6.757969 6.798240 0.000000 15 C 7.136569 7.071487 7.206142 1.388564 0.000000 16 C 6.796828 6.229373 6.441971 2.392498 1.388857 17 C 5.539033 4.857436 5.069051 2.776163 2.417727 18 H 5.609895 4.395366 4.691411 3.852145 3.386996 19 H 7.671198 6.786396 7.059483 3.379494 2.148874 20 H 8.202380 8.128227 8.274128 2.151668 1.083250 21 H 6.879091 7.638046 7.633967 1.083472 2.148801 22 H 4.464469 5.620324 5.523001 2.137303 3.386470 16 17 18 19 20 16 C 0.000000 17 C 1.389333 0.000000 18 H 2.137383 1.076079 0.000000 19 H 1.083475 2.134171 2.444124 0.000000 20 H 2.151850 3.399535 4.280321 2.484337 0.000000 21 H 3.379657 3.859556 4.935575 4.283228 2.484468 22 H 3.851508 3.393732 4.291950 4.934925 4.279996 21 22 21 H 0.000000 22 H 2.444046 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6145392 0.6202836 0.4559044 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0293888191 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.56D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.009235 0.039155 0.019469 Rot= 0.999964 -0.007398 0.000843 -0.003970 Ang= -0.97 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889962966 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001676777 0.000678743 0.003390878 2 6 0.001649570 -0.000699108 -0.003286228 3 7 0.002452470 0.001143953 -0.003631960 4 6 -0.002297995 -0.000451901 0.003664848 5 8 -0.000230640 -0.000075508 -0.000341028 6 6 0.000041313 0.000125789 -0.000013607 7 6 0.000023461 -0.000133010 0.000042688 8 6 -0.000058059 -0.000375379 -0.000152600 9 8 -0.000221529 0.000155944 -0.000079068 10 1 -0.000007525 -0.000068389 0.000006954 11 1 0.000001258 0.000003249 -0.000057876 12 1 -0.000047709 -0.000013486 0.000019401 13 1 -0.000013535 0.000023990 -0.000032952 14 6 0.000009897 -0.000318862 0.000058311 15 6 0.000075416 0.000041928 0.000051929 16 6 -0.000009006 0.000238773 -0.000034956 17 6 0.000031467 -0.000285723 0.000278073 18 1 0.000173282 0.000173324 0.000018872 19 1 -0.000009676 -0.000009609 -0.000012910 20 1 -0.000001980 -0.000004766 0.000002372 21 1 -0.000003687 0.000024180 -0.000026528 22 1 0.000119983 -0.000174133 0.000135387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664848 RMS 0.001023524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003666006 RMS 0.000545395 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.63D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.8719D+00 7.6865D-01 Trust test= 9.37D-01 RLast= 2.56D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00512 0.00620 0.01769 0.01872 Eigenvalues --- 0.02035 0.02081 0.02240 0.02287 0.02303 Eigenvalues --- 0.02597 0.02758 0.02768 0.03535 0.03653 Eigenvalues --- 0.04754 0.05062 0.05527 0.08265 0.08603 Eigenvalues --- 0.08959 0.10380 0.14858 0.15033 0.15517 Eigenvalues --- 0.15881 0.15977 0.19273 0.19987 0.20717 Eigenvalues --- 0.21926 0.22189 0.23757 0.25420 0.26252 Eigenvalues --- 0.28746 0.29617 0.30589 0.31840 0.34579 Eigenvalues --- 0.34663 0.34728 0.34753 0.35575 0.35609 Eigenvalues --- 0.35629 0.35828 0.35973 0.36889 0.40927 Eigenvalues --- 0.42827 0.46203 0.46916 0.47258 0.48431 Eigenvalues --- 0.51842 0.95307 1.00032 1.111281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.86215561D-06 EMin= 3.27139448D-04 Quartic linear search produced a step of -0.01171. Iteration 1 RMS(Cart)= 0.00418914 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64530 -0.00040 0.00003 -0.00067 -0.00064 2.64466 R2 2.62583 -0.00006 0.00000 -0.00004 -0.00004 2.62580 R3 2.03340 0.00024 -0.00001 0.00043 0.00042 2.03382 R4 2.72482 -0.00060 0.00005 -0.00070 -0.00065 2.72416 R5 2.64583 -0.00030 0.00002 -0.00057 -0.00055 2.64528 R6 2.67411 -0.00054 0.00003 -0.00121 -0.00119 2.67293 R7 2.67562 -0.00024 0.00002 -0.00010 -0.00009 2.67553 R8 2.27738 0.00001 0.00000 0.00005 0.00005 2.27744 R9 2.86555 0.00010 -0.00000 0.00025 0.00025 2.86580 R10 2.87430 0.00045 -0.00001 0.00122 0.00121 2.87551 R11 2.06261 -0.00005 -0.00000 -0.00011 -0.00011 2.06249 R12 2.06067 -0.00003 0.00000 -0.00011 -0.00011 2.06056 R13 2.86575 0.00004 -0.00001 0.00012 0.00011 2.86587 R14 2.06023 0.00001 0.00000 -0.00007 -0.00007 2.06016 R15 2.06285 -0.00005 -0.00000 -0.00002 -0.00002 2.06283 R16 2.27680 -0.00007 0.00001 -0.00017 -0.00016 2.27664 R17 2.62401 0.00023 -0.00000 0.00034 0.00034 2.62435 R18 2.04747 -0.00001 0.00000 -0.00006 -0.00006 2.04741 R19 2.62456 0.00019 -0.00001 0.00028 0.00028 2.62484 R20 2.04705 0.00000 0.00000 0.00002 0.00003 2.04707 R21 2.62546 -0.00001 0.00000 0.00004 0.00005 2.62550 R22 2.04747 -0.00000 0.00000 -0.00002 -0.00002 2.04745 R23 2.03349 0.00023 -0.00001 0.00049 0.00048 2.03397 A1 2.09471 -0.00013 0.00001 -0.00022 -0.00021 2.09450 A2 2.10015 -0.00000 -0.00000 -0.00007 -0.00007 2.10008 A3 2.08833 0.00013 -0.00001 0.00029 0.00028 2.08861 A4 2.09960 -0.00044 0.00004 -0.00111 -0.00106 2.09854 A5 2.07876 0.00050 -0.00003 0.00105 0.00102 2.07979 A6 2.10368 -0.00000 0.00001 0.00008 0.00010 2.10378 A7 2.17401 -0.00020 0.00003 -0.00069 -0.00064 2.17337 A8 2.16919 -0.00028 0.00007 -0.00057 -0.00048 2.16871 A9 1.93233 0.00065 -0.00002 0.00126 0.00125 1.93358 A10 2.20125 -0.00028 0.00005 -0.00102 -0.00097 2.20028 A11 1.90528 -0.00028 0.00001 -0.00057 -0.00057 1.90471 A12 2.17652 0.00056 -0.00007 0.00165 0.00159 2.17810 A13 1.83987 -0.00001 0.00000 -0.00010 -0.00010 1.83977 A14 1.88548 -0.00000 -0.00001 -0.00024 -0.00025 1.88524 A15 1.89134 -0.00002 -0.00001 0.00051 0.00050 1.89184 A16 1.98010 0.00017 0.00008 -0.00072 -0.00064 1.97946 A17 1.99415 -0.00013 -0.00006 0.00028 0.00022 1.99437 A18 1.86877 -0.00001 -0.00000 0.00029 0.00028 1.86906 A19 1.83972 -0.00004 0.00001 -0.00024 -0.00023 1.83948 A20 1.99358 0.00023 0.00006 0.00046 0.00052 1.99411 A21 1.98032 -0.00016 -0.00004 -0.00050 -0.00054 1.97977 A22 1.88994 -0.00003 -0.00001 0.00067 0.00066 1.89060 A23 1.88678 0.00002 -0.00002 -0.00037 -0.00038 1.88640 A24 1.86938 -0.00003 -0.00000 -0.00001 -0.00002 1.86936 A25 1.90370 -0.00029 0.00002 -0.00088 -0.00087 1.90283 A26 2.20235 -0.00017 0.00005 -0.00048 -0.00043 2.20192 A27 2.17714 0.00046 -0.00007 0.00137 0.00130 2.17844 A28 2.11101 -0.00017 0.00002 -0.00065 -0.00063 2.11037 A29 2.07360 0.00011 -0.00002 0.00067 0.00065 2.07426 A30 2.09857 0.00006 -0.00000 -0.00002 -0.00002 2.09855 A31 2.07608 0.00015 -0.00002 0.00073 0.00071 2.07679 A32 2.10362 -0.00008 0.00001 -0.00037 -0.00036 2.10326 A33 2.10348 -0.00007 0.00001 -0.00036 -0.00035 2.10313 A34 2.11143 -0.00017 0.00001 -0.00053 -0.00051 2.11092 A35 2.09825 0.00007 0.00000 0.00001 0.00001 2.09826 A36 2.07351 0.00010 -0.00002 0.00052 0.00050 2.07401 A37 2.09423 -0.00017 0.00001 -0.00039 -0.00037 2.09386 A38 2.10016 0.00004 -0.00000 0.00009 0.00009 2.10025 A39 2.08868 0.00013 -0.00001 0.00032 0.00031 2.08899 D1 -3.10976 -0.00075 -0.00039 -0.00073 -0.00111 -3.11088 D2 -0.01933 0.00065 0.00029 0.00001 0.00031 -0.01902 D3 0.02950 -0.00082 -0.00041 0.00003 -0.00037 0.02913 D4 3.11994 0.00058 0.00028 0.00077 0.00105 3.12099 D5 0.01107 -0.00027 -0.00013 -0.00019 -0.00032 0.01074 D6 -3.13517 -0.00018 -0.00009 -0.00031 -0.00040 -3.13557 D7 -3.12821 -0.00019 -0.00011 -0.00095 -0.00106 -3.12927 D8 0.00873 -0.00011 -0.00007 -0.00107 -0.00113 0.00760 D9 -2.93215 0.00367 -0.00000 0.00000 -0.00000 -2.93215 D10 0.35458 0.00208 -0.00114 -0.00022 -0.00136 0.35322 D11 0.26133 0.00224 -0.00069 -0.00078 -0.00147 0.25986 D12 -2.73512 0.00066 -0.00183 -0.00100 -0.00283 -2.73795 D13 0.01723 -0.00065 -0.00029 0.00011 -0.00018 0.01705 D14 -3.14028 -0.00053 -0.00019 0.00160 0.00142 -3.13886 D15 3.10754 0.00074 0.00040 0.00081 0.00121 3.10875 D16 -0.04996 0.00085 0.00050 0.00231 0.00281 -0.04716 D17 0.11900 -0.00095 -0.00075 -0.00607 -0.00682 0.11218 D18 -3.04023 -0.00077 -0.00064 -0.00286 -0.00350 -3.04373 D19 3.13249 0.00039 0.00025 -0.00598 -0.00573 3.12676 D20 -0.02674 0.00057 0.00037 -0.00277 -0.00241 -0.02915 D21 3.08484 0.00079 0.00057 0.00555 0.00612 3.09096 D22 -0.05650 0.00086 0.00058 0.00531 0.00589 -0.05061 D23 0.07093 -0.00055 -0.00043 0.00548 0.00505 0.07598 D24 -3.07041 -0.00048 -0.00042 0.00523 0.00482 -3.06560 D25 -0.02743 -0.00035 -0.00016 -0.00102 -0.00117 -0.02860 D26 2.09480 -0.00016 -0.00007 -0.00204 -0.00211 2.09269 D27 -2.16935 -0.00018 -0.00008 -0.00157 -0.00165 -2.17099 D28 3.09683 -0.00019 -0.00004 0.00211 0.00206 3.09890 D29 -1.06413 0.00000 0.00005 0.00108 0.00113 -1.06300 D30 0.95491 -0.00002 0.00003 0.00156 0.00159 0.95651 D31 0.06636 0.00002 -0.00009 0.00407 0.00397 0.07033 D32 2.13880 0.00009 -0.00007 0.00499 0.00493 2.14372 D33 -1.99489 0.00011 -0.00006 0.00494 0.00488 -1.99000 D34 -1.99328 -0.00006 -0.00012 0.00481 0.00469 -1.98860 D35 0.07916 0.00000 -0.00010 0.00574 0.00564 0.08480 D36 2.22866 0.00002 -0.00009 0.00568 0.00559 2.23425 D37 2.14094 -0.00008 -0.00014 0.00479 0.00465 2.14559 D38 -2.06980 -0.00002 -0.00011 0.00571 0.00560 -2.06420 D39 0.07970 0.00000 -0.00010 0.00566 0.00556 0.08526 D40 -0.08500 0.00034 0.00031 -0.00582 -0.00550 -0.09050 D41 3.05634 0.00027 0.00030 -0.00558 -0.00527 3.05107 D42 -2.22540 0.00010 0.00024 -0.00659 -0.00634 -2.23175 D43 0.91594 0.00003 0.00023 -0.00635 -0.00611 0.90983 D44 2.03808 0.00014 0.00026 -0.00673 -0.00647 2.03161 D45 -1.10376 0.00007 0.00025 -0.00649 -0.00624 -1.11000 D46 -0.00043 -0.00013 -0.00004 0.00023 0.00019 -0.00024 D47 3.13939 0.00004 0.00002 -0.00010 -0.00008 3.13931 D48 -3.13731 -0.00022 -0.00009 0.00035 0.00026 -3.13705 D49 0.00251 -0.00004 -0.00002 0.00002 -0.00001 0.00251 D50 -0.00170 0.00013 0.00005 -0.00011 -0.00006 -0.00176 D51 3.13802 0.00021 0.00009 -0.00051 -0.00043 3.13759 D52 -3.14153 -0.00004 -0.00002 0.00023 0.00021 -3.14131 D53 -0.00181 0.00004 0.00002 -0.00018 -0.00016 -0.00196 D54 -0.00681 0.00026 0.00012 -0.00005 0.00006 -0.00675 D55 -3.13260 0.00015 0.00002 -0.00154 -0.00152 -3.13412 D56 3.13663 0.00019 0.00008 0.00035 0.00043 3.13706 D57 0.01084 0.00007 -0.00002 -0.00114 -0.00116 0.00969 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.018685 0.001800 NO RMS Displacement 0.004191 0.001200 NO Predicted change in Energy=-4.958241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713341 -1.199100 1.183250 2 6 0 -0.046403 0.000176 1.458040 3 7 0 1.194504 -0.010856 2.191619 4 6 0 1.818688 1.139329 2.728411 5 8 0 1.359063 2.253278 2.745580 6 6 0 3.165770 0.749968 3.305984 7 6 0 3.273816 -0.754049 3.101810 8 6 0 2.030856 -1.145333 2.326006 9 8 0 1.805634 -2.249111 1.898972 10 1 0 4.147537 -1.066688 2.529635 11 1 0 3.282372 -1.319385 4.035575 12 1 0 3.935589 1.315714 2.778234 13 1 0 3.196338 1.063900 4.349771 14 6 0 -1.890029 -1.186307 0.444340 15 6 0 -2.414479 0.004246 -0.041609 16 6 0 -1.744395 1.192131 0.221548 17 6 0 -0.567846 1.200176 0.960454 18 1 0 -0.068901 2.133138 1.158254 19 1 0 -2.133790 2.132025 -0.151095 20 1 0 -3.331192 0.006323 -0.618751 21 1 0 -2.393852 -2.125052 0.247447 22 1 0 -0.318738 -2.134521 1.540443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399492 0.000000 3 N 2.463454 1.441565 0.000000 4 C 3.777161 2.527860 1.414453 0.000000 5 O 4.319102 2.951197 2.336719 1.205169 0.000000 6 C 4.832429 3.780892 2.388839 1.516516 2.416233 7 C 4.447063 3.780832 2.388372 2.416962 3.582903 8 C 2.973113 2.525976 1.415832 2.329512 3.489685 9 O 2.821351 2.946821 2.338570 3.488505 4.603007 10 H 5.045634 4.458210 3.154272 3.213963 4.341012 11 H 4.910799 4.411991 3.077598 3.145842 4.257596 12 H 5.520943 4.396568 3.101201 2.124820 2.742002 13 H 5.516667 4.473140 3.133697 2.128947 2.713601 14 C 1.389512 2.415426 3.734838 4.937625 5.261468 15 C 2.417062 2.802989 4.244090 5.184702 5.202517 16 C 2.775955 2.415129 3.737043 4.356916 4.138625 17 C 2.413986 1.399820 2.467437 2.970677 2.829961 18 H 3.394073 2.154044 2.694577 2.648781 2.138485 19 H 3.859345 3.389880 4.599761 4.989899 4.539323 20 H 3.399028 3.886250 5.327326 6.245676 6.194031 21 H 2.134767 3.390081 4.596295 5.878509 6.284490 22 H 1.076249 2.153576 2.687729 4.086313 4.849758 6 7 8 9 10 6 C 0.000000 7 C 1.521654 0.000000 8 C 2.416724 1.516551 0.000000 9 O 3.581080 2.416110 1.204745 0.000000 10 H 2.206088 1.090190 2.127907 2.698216 0.000000 11 H 2.197299 1.091602 2.125844 2.758662 1.755056 12 H 1.091425 2.196944 3.144721 4.244736 2.404695 13 H 1.090402 2.206433 3.214760 4.349312 2.959236 14 C 6.123665 5.823597 4.349216 4.111378 6.388658 15 C 6.549936 6.543149 5.166056 5.162638 7.128691 16 C 5.815408 6.104586 4.913756 5.220977 6.718957 17 C 4.432165 4.812772 3.757578 4.290898 5.462219 18 H 4.121771 4.825662 4.064602 4.823552 5.467898 19 H 6.476636 6.939238 5.849904 6.238285 7.541429 20 H 7.626734 7.618850 6.224906 6.149219 8.185052 21 H 6.966333 6.492265 4.985809 4.514267 7.008443 22 H 4.855843 4.153314 2.667619 2.157459 4.697487 11 12 13 14 15 11 H 0.000000 12 H 2.991880 0.000000 13 H 2.405446 1.754887 0.000000 14 C 6.298285 6.756107 6.796098 0.000000 15 C 7.129483 7.070702 7.203357 1.388745 0.000000 16 C 6.791384 6.230099 6.439682 2.393284 1.389004 17 C 5.534323 4.857839 5.067063 2.776660 2.417526 18 H 5.606239 4.396414 4.689439 3.852907 3.387268 19 H 7.666502 6.788571 7.057546 3.380132 2.149004 20 H 8.195088 8.127737 8.271235 2.151623 1.083264 21 H 6.871574 7.635808 7.632084 1.083442 2.148928 22 H 4.456245 5.615652 5.520687 2.137640 3.386642 16 17 18 19 20 16 C 0.000000 17 C 1.389357 0.000000 18 H 2.137801 1.076331 0.000000 19 H 1.083464 2.134494 2.445028 0.000000 20 H 2.151782 3.399302 4.280611 2.484166 0.000000 21 H 3.380261 3.860028 4.936309 4.283594 2.484284 22 H 3.852090 3.393913 4.292016 4.935498 4.280212 21 22 21 H 0.000000 22 H 2.445000 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6147454 0.6208844 0.4561687 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1753464359 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.55D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000516 0.000851 -0.002236 Rot= 1.000000 -0.000063 -0.000221 -0.000072 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889967826 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001949166 0.000352624 0.003340358 2 6 0.001809387 -0.000715033 -0.003133322 3 7 0.002223488 0.000952514 -0.003650043 4 6 -0.002079719 -0.000529765 0.003370890 5 8 0.000052197 0.000025512 0.000068102 6 6 0.000003460 -0.000040859 -0.000010366 7 6 -0.000000640 0.000041939 0.000015976 8 6 -0.000028307 -0.000051582 -0.000008770 9 8 0.000001136 0.000017068 -0.000006842 10 1 -0.000003296 -0.000028592 0.000003192 11 1 0.000005446 -0.000002063 -0.000016552 12 1 -0.000009505 0.000017033 0.000019209 13 1 0.000006041 0.000019311 -0.000003069 14 6 0.000019874 -0.000063687 0.000033657 15 6 0.000018488 0.000043915 -0.000002867 16 6 -0.000032595 -0.000016276 -0.000027232 17 6 -0.000031282 0.000035227 0.000007262 18 1 -0.000003896 -0.000034892 -0.000009699 19 1 -0.000003361 -0.000007490 0.000000241 20 1 -0.000009606 -0.000005101 0.000001014 21 1 -0.000003051 0.000011019 -0.000004628 22 1 0.000014906 -0.000020822 0.000013490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650043 RMS 0.000983654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696525 RMS 0.000527557 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 33 out of 61 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= -4.86D-06 DEPred=-4.96D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.8719D+00 8.1448D-02 Trust test= 9.80D-01 RLast= 2.71D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00032 0.00529 0.00631 0.01769 0.01880 Eigenvalues --- 0.02036 0.02108 0.02240 0.02286 0.02301 Eigenvalues --- 0.02595 0.02757 0.02769 0.03532 0.03686 Eigenvalues --- 0.04761 0.05064 0.05526 0.08278 0.08604 Eigenvalues --- 0.08965 0.10402 0.14830 0.14997 0.15510 Eigenvalues --- 0.15880 0.15969 0.19273 0.19852 0.20575 Eigenvalues --- 0.21856 0.22189 0.23757 0.25450 0.26159 Eigenvalues --- 0.28668 0.29710 0.30534 0.31498 0.34579 Eigenvalues --- 0.34661 0.34727 0.34753 0.35575 0.35608 Eigenvalues --- 0.35629 0.35825 0.35952 0.36874 0.41046 Eigenvalues --- 0.42804 0.46344 0.46922 0.46986 0.48399 Eigenvalues --- 0.51014 0.95326 1.00041 1.136961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.86092666D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48569 -0.48569 Iteration 1 RMS(Cart)= 0.00202516 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64466 -0.00003 -0.00031 0.00027 -0.00004 2.64462 R2 2.62580 -0.00003 -0.00002 -0.00004 -0.00006 2.62574 R3 2.03382 0.00003 0.00020 -0.00015 0.00006 2.03387 R4 2.72416 0.00003 -0.00032 0.00035 0.00004 2.72420 R5 2.64528 0.00001 -0.00027 0.00022 -0.00005 2.64523 R6 2.67293 -0.00001 -0.00058 0.00037 -0.00020 2.67273 R7 2.67553 -0.00003 -0.00004 0.00020 0.00015 2.67569 R8 2.27744 0.00000 0.00003 -0.00000 0.00003 2.27746 R9 2.86580 0.00003 0.00012 -0.00002 0.00010 2.86590 R10 2.87551 0.00003 0.00059 -0.00060 -0.00001 2.87550 R11 2.06249 -0.00001 -0.00005 0.00009 0.00004 2.06253 R12 2.06056 0.00000 -0.00005 -0.00002 -0.00007 2.06049 R13 2.86587 -0.00001 0.00005 -0.00006 -0.00000 2.86586 R14 2.06016 0.00000 -0.00003 -0.00002 -0.00005 2.06011 R15 2.06283 -0.00001 -0.00001 0.00004 0.00003 2.06285 R16 2.27664 -0.00001 -0.00008 0.00002 -0.00006 2.27658 R17 2.62435 0.00004 0.00017 -0.00006 0.00011 2.62445 R18 2.04741 -0.00001 -0.00003 0.00000 -0.00003 2.04738 R19 2.62484 0.00000 0.00014 -0.00016 -0.00002 2.62481 R20 2.04707 0.00001 0.00001 0.00001 0.00002 2.04709 R21 2.62550 0.00004 0.00002 0.00006 0.00008 2.62559 R22 2.04745 -0.00001 -0.00001 -0.00001 -0.00002 2.04743 R23 2.03397 -0.00003 0.00023 -0.00024 -0.00001 2.03396 A1 2.09450 -0.00001 -0.00010 0.00012 0.00002 2.09452 A2 2.10008 -0.00000 -0.00003 0.00006 0.00003 2.10010 A3 2.08861 0.00001 0.00014 -0.00018 -0.00005 2.08856 A4 2.09854 -0.00021 -0.00052 0.00009 -0.00043 2.09811 A5 2.07979 0.00007 0.00050 -0.00039 0.00011 2.07989 A6 2.10378 0.00020 0.00005 0.00027 0.00032 2.10410 A7 2.17337 0.00019 -0.00031 0.00040 0.00009 2.17346 A8 2.16871 -0.00015 -0.00023 0.00007 -0.00016 2.16855 A9 1.93358 0.00012 0.00061 -0.00055 0.00006 1.93363 A10 2.20028 0.00014 -0.00047 0.00068 0.00021 2.20048 A11 1.90471 -0.00008 -0.00028 0.00022 -0.00006 1.90465 A12 2.17810 -0.00006 0.00077 -0.00092 -0.00015 2.17795 A13 1.83977 0.00001 -0.00005 -0.00002 -0.00007 1.83970 A14 1.88524 -0.00002 -0.00012 -0.00016 -0.00028 1.88495 A15 1.89184 -0.00000 0.00024 -0.00005 0.00019 1.89203 A16 1.97946 0.00019 -0.00031 0.00009 -0.00022 1.97924 A17 1.99437 -0.00017 0.00011 0.00038 0.00049 1.99486 A18 1.86906 -0.00001 0.00014 -0.00027 -0.00013 1.86893 A19 1.83948 0.00003 -0.00011 0.00001 -0.00011 1.83937 A20 1.99411 0.00019 0.00025 0.00046 0.00071 1.99482 A21 1.97977 -0.00018 -0.00026 -0.00014 -0.00040 1.97937 A22 1.89060 -0.00003 0.00032 -0.00017 0.00016 1.89076 A23 1.88640 -0.00001 -0.00018 -0.00008 -0.00026 1.88614 A24 1.86936 -0.00001 -0.00001 -0.00011 -0.00012 1.86925 A25 1.90283 -0.00005 -0.00042 0.00027 -0.00015 1.90268 A26 2.20192 0.00002 -0.00021 0.00031 0.00010 2.20202 A27 2.17844 0.00003 0.00063 -0.00058 0.00005 2.17849 A28 2.11037 -0.00002 -0.00031 0.00020 -0.00011 2.11027 A29 2.07426 0.00002 0.00032 -0.00019 0.00013 2.07439 A30 2.09855 -0.00000 -0.00001 -0.00002 -0.00002 2.09852 A31 2.07679 0.00002 0.00035 -0.00025 0.00009 2.07689 A32 2.10326 -0.00002 -0.00018 0.00011 -0.00007 2.10319 A33 2.10313 -0.00001 -0.00017 0.00015 -0.00003 2.10311 A34 2.11092 -0.00000 -0.00025 0.00021 -0.00004 2.11088 A35 2.09826 -0.00000 0.00000 -0.00002 -0.00001 2.09825 A36 2.07401 0.00001 0.00024 -0.00020 0.00005 2.07406 A37 2.09386 -0.00005 -0.00018 0.00010 -0.00008 2.09378 A38 2.10025 0.00002 0.00004 -0.00012 -0.00008 2.10017 A39 2.08899 0.00003 0.00015 0.00001 0.00016 2.08915 D1 -3.11088 -0.00074 -0.00054 0.00034 -0.00021 -3.11108 D2 -0.01902 0.00064 0.00015 -0.00026 -0.00011 -0.01913 D3 0.02913 -0.00082 -0.00018 0.00018 0.00000 0.02913 D4 3.12099 0.00056 0.00051 -0.00041 0.00010 3.12108 D5 0.01074 -0.00025 -0.00016 0.00037 0.00021 0.01096 D6 -3.13557 -0.00017 -0.00019 0.00030 0.00010 -3.13547 D7 -3.12927 -0.00017 -0.00052 0.00052 0.00001 -3.12926 D8 0.00760 -0.00009 -0.00055 0.00045 -0.00010 0.00749 D9 -2.93215 0.00370 -0.00000 0.00000 0.00000 -2.93215 D10 0.35322 0.00215 -0.00066 0.00083 0.00017 0.35339 D11 0.25986 0.00230 -0.00071 0.00063 -0.00009 0.25978 D12 -2.73795 0.00076 -0.00137 0.00145 0.00008 -2.73787 D13 0.01705 -0.00064 -0.00009 -0.00002 -0.00010 0.01694 D14 -3.13886 -0.00055 0.00069 -0.00055 0.00013 -3.13873 D15 3.10875 0.00073 0.00059 -0.00062 -0.00003 3.10872 D16 -0.04716 0.00082 0.00136 -0.00116 0.00021 -0.04695 D17 0.11218 -0.00083 -0.00331 0.00538 0.00207 0.11426 D18 -3.04373 -0.00077 -0.00170 0.00362 0.00192 -3.04181 D19 3.12676 0.00051 -0.00278 0.00469 0.00191 3.12867 D20 -0.02915 0.00057 -0.00117 0.00292 0.00175 -0.02739 D21 3.09096 0.00079 0.00297 -0.00201 0.00097 3.09193 D22 -0.05061 0.00087 0.00286 -0.00203 0.00083 -0.04978 D23 0.07598 -0.00058 0.00245 -0.00134 0.00111 0.07709 D24 -3.06560 -0.00049 0.00234 -0.00137 0.00097 -3.06463 D25 -0.02860 -0.00034 -0.00057 -0.00326 -0.00383 -0.03243 D26 2.09269 -0.00012 -0.00103 -0.00325 -0.00428 2.08841 D27 -2.17099 -0.00014 -0.00080 -0.00367 -0.00447 -2.17546 D28 3.09890 -0.00027 0.00100 -0.00498 -0.00398 3.09492 D29 -1.06300 -0.00005 0.00055 -0.00497 -0.00442 -1.06742 D30 0.95651 -0.00007 0.00077 -0.00540 -0.00462 0.95189 D31 0.07033 -0.00000 0.00193 0.00237 0.00430 0.07463 D32 2.14372 0.00009 0.00239 0.00242 0.00482 2.14854 D33 -1.99000 0.00009 0.00237 0.00254 0.00491 -1.98510 D34 -1.98860 -0.00009 0.00228 0.00253 0.00481 -1.98379 D35 0.08480 0.00000 0.00274 0.00258 0.00532 0.09012 D36 2.23425 -0.00000 0.00272 0.00270 0.00541 2.23967 D37 2.14559 -0.00009 0.00226 0.00251 0.00477 2.15036 D38 -2.06420 0.00000 0.00272 0.00256 0.00528 -2.05891 D39 0.08526 -0.00000 0.00270 0.00268 0.00537 0.09063 D40 -0.09050 0.00034 -0.00267 -0.00077 -0.00345 -0.09395 D41 3.05107 0.00026 -0.00256 -0.00075 -0.00331 3.04776 D42 -2.23175 0.00012 -0.00308 -0.00123 -0.00431 -2.23606 D43 0.90983 0.00004 -0.00297 -0.00121 -0.00418 0.90565 D44 2.03161 0.00014 -0.00314 -0.00097 -0.00412 2.02749 D45 -1.11000 0.00006 -0.00303 -0.00095 -0.00398 -1.11398 D46 -0.00024 -0.00014 0.00009 -0.00019 -0.00010 -0.00034 D47 3.13931 0.00004 -0.00004 0.00005 0.00001 3.13932 D48 -3.13705 -0.00022 0.00013 -0.00011 0.00001 -3.13704 D49 0.00251 -0.00004 -0.00000 0.00013 0.00012 0.00263 D50 -0.00176 0.00013 -0.00003 -0.00009 -0.00012 -0.00188 D51 3.13759 0.00022 -0.00021 0.00025 0.00004 3.13763 D52 -3.14131 -0.00005 0.00010 -0.00033 -0.00023 -3.14154 D53 -0.00196 0.00004 -0.00008 0.00001 -0.00007 -0.00203 D54 -0.00675 0.00026 0.00003 0.00019 0.00022 -0.00653 D55 -3.13412 0.00017 -0.00074 0.00073 -0.00001 -3.13413 D56 3.13706 0.00018 0.00021 -0.00014 0.00006 3.13712 D57 0.00969 0.00008 -0.00056 0.00039 -0.00017 0.00952 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009192 0.001800 NO RMS Displacement 0.002025 0.001200 NO Predicted change in Energy=-2.298880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712649 -1.198892 1.182719 2 6 0 -0.046405 0.000628 1.458029 3 7 0 1.194389 -0.010613 2.191835 4 6 0 1.818325 1.139212 2.729404 5 8 0 1.357944 2.252821 2.749092 6 6 0 3.166562 0.750017 3.304527 7 6 0 3.272996 -0.754456 3.102929 8 6 0 2.030908 -1.145160 2.325439 9 8 0 1.806364 -2.248444 1.896858 10 1 0 4.147389 -1.069926 2.533390 11 1 0 3.278434 -1.318001 4.037815 12 1 0 3.935337 1.314029 2.773370 13 1 0 3.200279 1.066420 4.347430 14 6 0 -1.889341 -1.186472 0.443872 15 6 0 -2.414292 0.004079 -0.041703 16 6 0 -1.744828 1.192211 0.221851 17 6 0 -0.568360 1.200591 0.960967 18 1 0 -0.069742 2.133636 1.159173 19 1 0 -2.134707 2.132014 -0.150492 20 1 0 -3.331039 0.005909 -0.618814 21 1 0 -2.392758 -2.125338 0.246591 22 1 0 -0.317604 -2.134268 1.539634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399473 0.000000 3 N 2.463151 1.441585 0.000000 4 C 3.776877 2.527843 1.414346 0.000000 5 O 4.319167 2.951510 2.336754 1.205182 0.000000 6 C 4.832038 3.780780 2.388746 1.516569 2.416201 7 C 4.446357 3.780777 2.388306 2.416934 3.582785 8 C 2.972508 2.525957 1.415913 2.329535 3.489790 9 O 2.820812 2.946803 2.338677 3.488479 4.603126 10 H 5.045881 4.459865 3.155791 3.216093 4.343752 11 H 4.908615 4.410060 3.075735 3.143526 4.254393 12 H 5.518036 4.394248 3.099300 2.124673 2.743151 13 H 5.518881 4.474987 3.135313 2.129109 2.712274 14 C 1.389480 2.415395 3.734623 4.937536 5.261904 15 C 2.417010 2.802873 4.243994 5.184844 5.203378 16 C 2.775975 2.415087 3.737194 4.357372 4.139932 17 C 2.414024 1.399793 2.467659 2.971095 2.831118 18 H 3.394058 2.153970 2.694852 2.649397 2.140172 19 H 3.859357 3.389860 4.600024 4.990583 4.541012 20 H 3.398975 3.886145 5.327243 6.245870 6.194995 21 H 2.134808 3.390086 4.596048 5.878339 6.284787 22 H 1.076279 2.153599 2.687266 4.085759 4.849413 6 7 8 9 10 6 C 0.000000 7 C 1.521647 0.000000 8 C 2.416613 1.516549 0.000000 9 O 3.580843 2.416116 1.204714 0.000000 10 H 2.206551 1.090165 2.128003 2.697124 0.000000 11 H 2.197026 1.091615 2.125659 2.759784 1.754970 12 H 1.091446 2.196802 3.142468 4.241700 2.405369 13 H 1.090364 2.206731 3.216670 4.351623 2.958334 14 C 6.123357 5.822968 4.348604 4.110619 6.389193 15 C 6.549779 6.542884 5.165648 5.161958 7.130235 16 C 5.815512 6.104808 4.913712 5.220605 6.721510 17 C 4.432261 4.813131 3.757729 4.290810 5.464985 18 H 4.121967 4.826300 4.064900 4.823544 5.471333 19 H 6.476922 6.939720 5.849996 6.237956 7.544559 20 H 7.626606 7.618583 6.224472 6.148465 8.186617 21 H 6.965966 6.491437 4.985096 4.513442 7.008343 22 H 4.855241 4.152130 2.666709 2.156823 4.696439 11 12 13 14 15 11 H 0.000000 12 H 2.992979 0.000000 13 H 2.405709 1.754790 0.000000 14 C 6.296001 6.753218 6.798347 0.000000 15 C 7.127236 7.068125 7.205308 1.388801 0.000000 16 C 6.789397 6.228111 6.441297 2.393389 1.388992 17 C 5.532461 4.856024 5.068410 2.776770 2.417530 18 H 5.604522 4.395231 4.690094 3.853014 3.387333 19 H 7.664634 6.787010 7.058956 3.380211 2.148979 20 H 8.192805 8.125165 8.273233 2.151642 1.083275 21 H 6.869322 7.632736 7.634544 1.083429 2.148952 22 H 4.454065 5.612519 5.523009 2.137608 3.386629 16 17 18 19 20 16 C 0.000000 17 C 1.389402 0.000000 18 H 2.137935 1.076326 0.000000 19 H 1.083455 2.134556 2.445261 0.000000 20 H 2.151765 3.399318 4.280714 2.484122 0.000000 21 H 3.380319 3.860125 4.936403 4.283610 2.484252 22 H 3.852140 3.393969 4.291992 4.935540 4.280192 21 22 21 H 0.000000 22 H 2.445057 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6146693 0.6208941 0.4561851 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1758383181 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.55D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000067 0.001676 0.000169 Rot= 1.000000 -0.000285 0.000016 -0.000145 Ang= -0.04 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. SCF Done: E(RB3LYP) = -591.889967989 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001995293 0.000319583 0.003349933 2 6 0.001824679 -0.000768921 -0.003091039 3 7 0.002187747 0.000930595 -0.003713152 4 6 -0.002020362 -0.000507097 0.003460401 5 8 0.000006735 0.000002020 -0.000009746 6 6 -0.000015667 -0.000027294 -0.000004922 7 6 0.000000915 0.000025834 -0.000000009 8 6 0.000005878 0.000021017 -0.000000180 9 8 -0.000002371 -0.000007013 -0.000007063 10 1 0.000003926 0.000002610 -0.000000848 11 1 0.000001228 -0.000002852 0.000002320 12 1 0.000004389 0.000005172 0.000002025 13 1 0.000003300 0.000003753 0.000006377 14 6 0.000008944 0.000000816 0.000000093 15 6 0.000005219 0.000007619 0.000000521 16 6 -0.000004422 -0.000012627 0.000003921 17 6 -0.000006680 0.000010265 -0.000001382 18 1 -0.000003686 -0.000007378 0.000003182 19 1 -0.000002037 -0.000002215 -0.000000740 20 1 -0.000001317 -0.000002155 0.000000685 21 1 -0.000003775 0.000002862 -0.000002416 22 1 0.000002650 0.000005405 0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003713152 RMS 0.000988854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693890 RMS 0.000525823 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 33 out of 61 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= -1.63D-07 DEPred=-2.30D-07 R= 7.09D-01 Trust test= 7.09D-01 RLast= 2.12D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00042 0.00566 0.00632 0.01758 0.01880 Eigenvalues --- 0.02032 0.02121 0.02241 0.02279 0.02321 Eigenvalues --- 0.02609 0.02765 0.02768 0.03538 0.03751 Eigenvalues --- 0.04758 0.05063 0.05517 0.08185 0.08600 Eigenvalues --- 0.08961 0.10423 0.14624 0.14985 0.15483 Eigenvalues --- 0.15882 0.15954 0.19190 0.19724 0.20555 Eigenvalues --- 0.21843 0.22189 0.23752 0.25442 0.26108 Eigenvalues --- 0.28690 0.29801 0.30224 0.31765 0.34579 Eigenvalues --- 0.34660 0.34725 0.34759 0.35573 0.35610 Eigenvalues --- 0.35626 0.35856 0.35938 0.36972 0.41059 Eigenvalues --- 0.42812 0.46271 0.46922 0.47092 0.48396 Eigenvalues --- 0.51215 0.95200 1.00034 1.042321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.13011462D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56838 0.44483 -0.01321 Iteration 1 RMS(Cart)= 0.00088264 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64462 -0.00000 0.00001 0.00001 0.00002 2.64464 R2 2.62574 -0.00000 0.00003 -0.00004 -0.00001 2.62573 R3 2.03387 -0.00000 -0.00002 0.00001 -0.00001 2.03387 R4 2.72420 0.00001 -0.00002 0.00004 0.00001 2.72421 R5 2.64523 -0.00001 0.00001 -0.00002 -0.00001 2.64522 R6 2.67273 -0.00001 0.00007 -0.00006 0.00001 2.67274 R7 2.67569 -0.00004 -0.00007 0.00007 -0.00000 2.67569 R8 2.27746 -0.00000 -0.00001 0.00001 -0.00000 2.27746 R9 2.86590 0.00001 -0.00004 0.00001 -0.00003 2.86587 R10 2.87550 0.00001 0.00002 -0.00007 -0.00005 2.87545 R11 2.06253 0.00000 -0.00002 -0.00000 -0.00002 2.06251 R12 2.06049 0.00001 0.00003 0.00002 0.00004 2.06053 R13 2.86586 0.00001 0.00000 0.00001 0.00001 2.86587 R14 2.06011 0.00000 0.00002 0.00001 0.00003 2.06015 R15 2.06285 0.00000 -0.00001 -0.00001 -0.00002 2.06284 R16 2.27658 0.00001 0.00002 -0.00001 0.00001 2.27659 R17 2.62445 0.00001 -0.00004 0.00004 0.00000 2.62446 R18 2.04738 -0.00000 0.00001 -0.00001 -0.00000 2.04738 R19 2.62481 0.00000 0.00001 -0.00003 -0.00002 2.62480 R20 2.04709 0.00000 -0.00001 0.00001 0.00000 2.04710 R21 2.62559 0.00000 -0.00004 0.00004 0.00001 2.62560 R22 2.04743 -0.00000 0.00001 -0.00001 -0.00000 2.04743 R23 2.03396 -0.00001 0.00001 -0.00002 -0.00001 2.03395 A1 2.09452 -0.00003 -0.00001 0.00000 -0.00001 2.09451 A2 2.10010 0.00001 -0.00001 -0.00001 -0.00002 2.10008 A3 2.08856 0.00002 0.00002 0.00001 0.00003 2.08859 A4 2.09811 -0.00000 0.00017 -0.00017 -0.00000 2.09811 A5 2.07989 0.00005 -0.00003 0.00005 0.00001 2.07991 A6 2.10410 0.00001 -0.00014 0.00013 -0.00000 2.10410 A7 2.17346 0.00004 -0.00005 0.00004 -0.00001 2.17345 A8 2.16855 0.00002 0.00006 -0.00006 -0.00000 2.16855 A9 1.93363 0.00011 -0.00001 -0.00002 -0.00003 1.93361 A10 2.20048 0.00003 -0.00010 0.00008 -0.00002 2.20046 A11 1.90465 -0.00006 0.00002 0.00001 0.00003 1.90468 A12 2.17795 0.00002 0.00008 -0.00009 -0.00001 2.17794 A13 1.83970 -0.00000 0.00003 0.00001 0.00004 1.83974 A14 1.88495 -0.00001 0.00012 0.00000 0.00012 1.88507 A15 1.89203 0.00001 -0.00008 -0.00004 -0.00012 1.89192 A16 1.97924 0.00017 0.00009 0.00010 0.00018 1.97942 A17 1.99486 -0.00017 -0.00021 0.00002 -0.00019 1.99467 A18 1.86893 -0.00000 0.00006 -0.00010 -0.00004 1.86889 A19 1.83937 0.00004 0.00005 0.00000 0.00005 1.83941 A20 1.99482 0.00016 -0.00030 0.00011 -0.00019 1.99463 A21 1.97937 -0.00018 0.00017 0.00001 0.00017 1.97955 A22 1.89076 -0.00002 -0.00006 -0.00005 -0.00011 1.89065 A23 1.88614 -0.00001 0.00011 -0.00001 0.00009 1.88624 A24 1.86925 0.00001 0.00005 -0.00006 -0.00001 1.86923 A25 1.90268 -0.00005 0.00005 -0.00001 0.00004 1.90272 A26 2.20202 0.00002 -0.00005 0.00002 -0.00003 2.20199 A27 2.17849 0.00003 -0.00001 -0.00001 -0.00002 2.17847 A28 2.11027 -0.00000 0.00004 -0.00004 -0.00000 2.11026 A29 2.07439 0.00001 -0.00005 0.00008 0.00003 2.07442 A30 2.09852 -0.00000 0.00001 -0.00003 -0.00002 2.09850 A31 2.07689 0.00001 -0.00003 0.00005 0.00001 2.07690 A32 2.10319 -0.00001 0.00002 -0.00004 -0.00001 2.10317 A33 2.10311 -0.00000 0.00001 -0.00001 -0.00000 2.10311 A34 2.11088 0.00000 0.00001 -0.00001 -0.00000 2.11088 A35 2.09825 -0.00000 0.00000 -0.00002 -0.00001 2.09823 A36 2.07406 0.00000 -0.00001 0.00002 0.00001 2.07407 A37 2.09378 -0.00003 0.00003 -0.00004 -0.00001 2.09376 A38 2.10017 0.00001 0.00003 -0.00006 -0.00003 2.10014 A39 2.08915 0.00002 -0.00007 0.00011 0.00004 2.08919 D1 -3.11108 -0.00073 0.00007 -0.00021 -0.00013 -3.11122 D2 -0.01913 0.00065 0.00005 0.00006 0.00011 -0.01902 D3 0.02913 -0.00082 -0.00001 -0.00013 -0.00014 0.02899 D4 3.12108 0.00056 -0.00003 0.00013 0.00010 3.12119 D5 0.01096 -0.00026 -0.00010 0.00001 -0.00009 0.01087 D6 -3.13547 -0.00018 -0.00005 0.00001 -0.00004 -3.13551 D7 -3.12926 -0.00017 -0.00002 -0.00006 -0.00008 -3.12934 D8 0.00749 -0.00009 0.00003 -0.00006 -0.00003 0.00746 D9 -2.93215 0.00369 -0.00000 0.00000 0.00000 -2.93215 D10 0.35339 0.00216 -0.00009 0.00046 0.00037 0.35375 D11 0.25978 0.00229 0.00002 -0.00026 -0.00025 0.25953 D12 -2.73787 0.00076 -0.00007 0.00019 0.00012 -2.73775 D13 0.01694 -0.00064 0.00004 -0.00011 -0.00007 0.01688 D14 -3.13873 -0.00056 -0.00004 -0.00004 -0.00007 -3.13880 D15 3.10872 0.00074 0.00003 0.00015 0.00018 3.10890 D16 -0.04695 0.00082 -0.00005 0.00022 0.00017 -0.04678 D17 0.11426 -0.00086 -0.00098 0.00041 -0.00057 0.11368 D18 -3.04181 -0.00078 -0.00087 0.00019 -0.00068 -3.04249 D19 3.12867 0.00049 -0.00090 0.00001 -0.00089 3.12778 D20 -0.02739 0.00057 -0.00079 -0.00021 -0.00100 -0.02839 D21 3.09193 0.00078 -0.00034 -0.00021 -0.00055 3.09138 D22 -0.04978 0.00086 -0.00028 -0.00014 -0.00043 -0.05021 D23 0.07709 -0.00057 -0.00041 0.00018 -0.00023 0.07686 D24 -3.06463 -0.00049 -0.00036 0.00025 -0.00011 -3.06473 D25 -0.03243 -0.00033 0.00164 0.00015 0.00179 -0.03064 D26 2.08841 -0.00013 0.00182 0.00028 0.00209 2.09051 D27 -2.17546 -0.00013 0.00191 0.00014 0.00205 -2.17342 D28 3.09492 -0.00025 0.00174 -0.00006 0.00168 3.09660 D29 -1.06742 -0.00005 0.00192 0.00006 0.00199 -1.06544 D30 0.95189 -0.00005 0.00202 -0.00007 0.00194 0.95383 D31 0.07463 -0.00000 -0.00180 -0.00004 -0.00185 0.07279 D32 2.14854 0.00009 -0.00201 -0.00004 -0.00205 2.14649 D33 -1.98510 0.00008 -0.00205 -0.00003 -0.00208 -1.98718 D34 -1.98379 -0.00009 -0.00201 -0.00011 -0.00212 -1.98591 D35 0.09012 0.00000 -0.00222 -0.00010 -0.00232 0.08780 D36 2.23967 -0.00000 -0.00226 -0.00009 -0.00236 2.23731 D37 2.15036 -0.00009 -0.00200 -0.00007 -0.00207 2.14829 D38 -2.05891 0.00001 -0.00221 -0.00006 -0.00227 -2.06119 D39 0.09063 -0.00000 -0.00225 -0.00006 -0.00230 0.08833 D40 -0.09395 0.00034 0.00141 -0.00008 0.00133 -0.09261 D41 3.04776 0.00026 0.00136 -0.00015 0.00121 3.04897 D42 -2.23606 0.00013 0.00178 -0.00019 0.00159 -2.23446 D43 0.90565 0.00005 0.00172 -0.00025 0.00147 0.90712 D44 2.02749 0.00014 0.00169 -0.00008 0.00161 2.02910 D45 -1.11398 0.00006 0.00164 -0.00015 0.00149 -1.11249 D46 -0.00034 -0.00013 0.00005 -0.00003 0.00002 -0.00033 D47 3.13932 0.00004 -0.00001 0.00006 0.00005 3.13937 D48 -3.13704 -0.00022 -0.00000 -0.00003 -0.00003 -3.13707 D49 0.00263 -0.00004 -0.00005 0.00006 0.00001 0.00264 D50 -0.00188 0.00014 0.00005 -0.00002 0.00003 -0.00185 D51 3.13763 0.00022 -0.00002 0.00007 0.00004 3.13768 D52 -3.14154 -0.00004 0.00010 -0.00011 -0.00001 -3.14155 D53 -0.00203 0.00004 0.00003 -0.00002 0.00001 -0.00203 D54 -0.00653 0.00026 -0.00009 0.00009 -0.00000 -0.00653 D55 -3.13413 0.00018 -0.00001 0.00002 0.00000 -3.13412 D56 3.13712 0.00017 -0.00002 0.00000 -0.00002 3.13710 D57 0.00952 0.00009 0.00006 -0.00007 -0.00001 0.00951 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004401 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-5.127009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712847 -1.198876 1.182998 2 6 0 -0.046360 0.000612 1.457907 3 7 0 1.194386 -0.010622 2.191806 4 6 0 1.818524 1.139284 2.728986 5 8 0 1.358582 2.253091 2.747714 6 6 0 3.166216 0.749901 3.305221 7 6 0 3.273294 -0.754341 3.102418 8 6 0 2.030862 -1.145185 2.325537 9 8 0 1.806098 -2.248581 1.897348 10 1 0 4.147404 -1.068712 2.531804 11 1 0 3.279963 -1.318723 4.036779 12 1 0 3.935492 1.314745 2.775699 13 1 0 3.198503 1.065192 4.348531 14 6 0 -1.889564 -1.186450 0.444202 15 6 0 -2.414350 0.004071 -0.041628 16 6 0 -1.744700 1.192159 0.221597 17 6 0 -0.568167 1.200541 0.960615 18 1 0 -0.069372 2.133535 1.158591 19 1 0 -2.134489 2.131926 -0.150924 20 1 0 -3.331150 0.005900 -0.618659 21 1 0 -2.393177 -2.125264 0.247183 22 1 0 -0.317946 -2.134203 1.540191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399482 0.000000 3 N 2.463164 1.441591 0.000000 4 C 3.776891 2.527847 1.414353 0.000000 5 O 4.319169 2.951462 2.336748 1.205181 0.000000 6 C 4.832049 3.780827 2.388766 1.516556 2.416182 7 C 4.446471 3.780804 2.388345 2.416945 3.582818 8 C 2.972578 2.525962 1.415913 2.329519 3.489767 9 O 2.820862 2.946791 2.338665 3.488467 4.603090 10 H 5.045618 4.459189 3.155229 3.215246 4.342639 11 H 4.909273 4.410856 3.076473 3.144507 4.255731 12 H 5.519243 4.395301 3.100193 2.124741 2.742579 13 H 5.517722 4.474167 3.134537 2.129027 2.712753 14 C 1.389474 2.415391 3.734627 4.937530 5.261850 15 C 2.417003 2.802854 4.243986 5.184808 5.203223 16 C 2.775979 2.415079 3.737196 4.357334 4.139710 17 C 2.414040 1.399790 2.467659 2.971058 2.830891 18 H 3.394056 2.153946 2.694815 2.649307 2.139780 19 H 3.859360 3.389856 4.600034 4.990545 4.540741 20 H 3.398965 3.886128 5.327237 6.245833 6.194830 21 H 2.134819 3.390096 4.596072 5.878354 6.284770 22 H 1.076276 2.153593 2.687256 4.085763 4.849454 6 7 8 9 10 6 C 0.000000 7 C 1.521623 0.000000 8 C 2.416642 1.516556 0.000000 9 O 3.580911 2.416115 1.204719 0.000000 10 H 2.206412 1.090182 2.127944 2.697469 0.000000 11 H 2.197116 1.091605 2.125727 2.759362 1.754967 12 H 1.091434 2.196900 3.143488 4.243007 2.405256 13 H 1.090388 2.206601 3.215844 4.350652 2.958793 14 C 6.123382 5.823053 4.348663 4.110678 6.388813 15 C 6.549838 6.542898 5.165672 5.162000 7.129518 16 C 5.815620 6.104774 4.913717 5.220632 6.720527 17 C 4.432367 4.813077 3.757712 4.290809 5.463950 18 H 4.122075 4.826149 4.064819 4.823494 5.470037 19 H 6.477069 6.939661 5.849998 6.237987 7.543427 20 H 7.626673 7.618600 6.224505 6.148519 8.185901 21 H 6.965990 6.491586 4.985201 4.513553 7.008209 22 H 4.855180 4.152298 2.666801 2.156897 4.696586 11 12 13 14 15 11 H 0.000000 12 H 2.992523 0.000000 13 H 2.405592 1.754774 0.000000 14 C 6.296676 6.754490 6.797213 0.000000 15 C 7.128000 7.069349 7.204414 1.388802 0.000000 16 C 6.790242 6.229209 6.440727 2.393391 1.388982 17 C 5.533316 4.857007 5.067948 2.776779 2.417524 18 H 5.605364 4.395952 4.689998 3.853019 3.387338 19 H 7.665516 6.788047 7.058599 3.380205 2.148961 20 H 8.193567 8.126427 8.272329 2.151636 1.083277 21 H 6.869939 7.634075 7.633279 1.083427 2.148937 22 H 4.454538 5.613685 5.521622 2.137618 3.386632 16 17 18 19 20 16 C 0.000000 17 C 1.389406 0.000000 18 H 2.137959 1.076322 0.000000 19 H 1.083453 2.134564 2.445310 0.000000 20 H 2.151758 3.399316 4.280729 2.484101 0.000000 21 H 3.380307 3.860133 4.936406 4.283582 2.484217 22 H 3.852142 3.393971 4.291969 4.935540 4.280195 21 22 21 H 0.000000 22 H 2.445104 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6146906 0.6208924 0.4561824 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1760753370 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.55D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000017 -0.000559 -0.000125 Rot= 1.000000 0.000106 -0.000010 0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889968051 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001984403 0.000326138 0.003346058 2 6 0.001815161 -0.000771939 -0.003073615 3 7 0.002206275 0.000936412 -0.003721828 4 6 -0.002035705 -0.000506461 0.003456602 5 8 0.000013066 0.000007032 0.000002790 6 6 -0.000005240 -0.000014647 -0.000002474 7 6 0.000000465 0.000013757 0.000002519 8 6 -0.000001489 0.000009785 -0.000004078 9 8 -0.000000232 -0.000001649 -0.000004250 10 1 -0.000000468 -0.000000540 0.000000862 11 1 0.000001337 -0.000002838 -0.000000298 12 1 0.000001349 0.000003984 0.000002016 13 1 0.000001470 0.000004361 0.000000861 14 6 0.000006747 0.000001334 0.000000667 15 6 -0.000000994 0.000004233 -0.000002242 16 6 -0.000001343 -0.000009836 0.000004348 17 6 -0.000008807 0.000007295 -0.000006646 18 1 -0.000007123 -0.000006507 -0.000001058 19 1 -0.000001080 -0.000000181 -0.000001277 20 1 0.000000099 -0.000001830 0.000000487 21 1 -0.000002418 0.000000297 -0.000000892 22 1 0.000003333 0.000001801 0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721828 RMS 0.000988760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693943 RMS 0.000525861 Search for a local minimum. Step number 5 out of a maximum of 129 on scan point 33 out of 61 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= -6.21D-08 DEPred=-5.13D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.00D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00043 0.00433 0.00632 0.01737 0.01880 Eigenvalues --- 0.01978 0.02114 0.02235 0.02244 0.02302 Eigenvalues --- 0.02576 0.02760 0.02768 0.03521 0.03666 Eigenvalues --- 0.04767 0.05055 0.05512 0.08116 0.08588 Eigenvalues --- 0.08958 0.10403 0.14651 0.14987 0.15417 Eigenvalues --- 0.15880 0.15956 0.19183 0.19819 0.20600 Eigenvalues --- 0.21871 0.22189 0.23753 0.25452 0.26175 Eigenvalues --- 0.28699 0.29569 0.30069 0.31765 0.34573 Eigenvalues --- 0.34662 0.34725 0.34771 0.35575 0.35610 Eigenvalues --- 0.35620 0.35832 0.35950 0.36803 0.41095 Eigenvalues --- 0.42820 0.46032 0.46916 0.47079 0.48408 Eigenvalues --- 0.51312 0.93755 0.98107 1.000511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.17352813D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86875 -0.65369 -0.16680 -0.04827 Iteration 1 RMS(Cart)= 0.00036734 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64464 -0.00001 -0.00002 0.00005 0.00002 2.64466 R2 2.62573 -0.00000 -0.00002 0.00001 -0.00002 2.62571 R3 2.03387 -0.00000 0.00003 -0.00003 -0.00000 2.03386 R4 2.72421 0.00002 -0.00001 0.00004 0.00002 2.72424 R5 2.64522 -0.00000 -0.00004 0.00004 -0.00000 2.64521 R6 2.67274 -0.00001 -0.00009 0.00010 0.00002 2.67276 R7 2.67569 -0.00004 0.00003 -0.00002 0.00001 2.67570 R8 2.27746 0.00000 0.00001 -0.00000 0.00001 2.27747 R9 2.86587 0.00002 0.00001 -0.00003 -0.00002 2.86586 R10 2.87545 0.00003 0.00002 -0.00006 -0.00004 2.87541 R11 2.06251 0.00000 -0.00002 0.00001 -0.00000 2.06251 R12 2.06053 0.00000 0.00002 0.00000 0.00002 2.06055 R13 2.86587 0.00000 0.00001 -0.00001 -0.00000 2.86587 R14 2.06015 -0.00000 0.00002 -0.00001 0.00000 2.06015 R15 2.06284 0.00000 -0.00001 0.00001 0.00000 2.06284 R16 2.27659 0.00000 -0.00001 0.00002 0.00001 2.27659 R17 2.62446 0.00001 0.00004 -0.00003 0.00001 2.62447 R18 2.04738 0.00000 -0.00001 0.00001 0.00000 2.04738 R19 2.62480 0.00001 -0.00001 -0.00002 -0.00003 2.62477 R20 2.04710 -0.00000 0.00001 -0.00001 0.00000 2.04710 R21 2.62560 0.00000 0.00003 -0.00001 0.00001 2.62561 R22 2.04743 0.00000 -0.00001 0.00001 0.00000 2.04743 R23 2.03395 -0.00001 0.00001 -0.00003 -0.00001 2.03394 A1 2.09451 -0.00002 -0.00001 0.00002 0.00000 2.09451 A2 2.10008 0.00001 -0.00001 -0.00002 -0.00003 2.10005 A3 2.08859 0.00002 0.00003 -0.00000 0.00003 2.08862 A4 2.09811 -0.00003 -0.00014 0.00009 -0.00005 2.09805 A5 2.07991 0.00005 0.00009 -0.00009 -0.00000 2.07991 A6 2.10410 0.00004 0.00007 -0.00001 0.00006 2.10416 A7 2.17345 0.00006 -0.00002 0.00008 0.00006 2.17351 A8 2.16855 -0.00001 -0.00006 0.00000 -0.00006 2.16849 A9 1.93361 0.00011 0.00005 -0.00010 -0.00005 1.93355 A10 2.20046 0.00005 -0.00002 0.00004 0.00002 2.20048 A11 1.90468 -0.00006 -0.00001 0.00004 0.00002 1.90470 A12 2.17794 0.00001 0.00004 -0.00008 -0.00004 2.17790 A13 1.83974 0.00000 0.00002 -0.00000 0.00002 1.83976 A14 1.88507 -0.00001 0.00003 0.00000 0.00003 1.88511 A15 1.89192 0.00001 -0.00004 -0.00001 -0.00005 1.89187 A16 1.97942 0.00018 0.00008 0.00000 0.00008 1.97951 A17 1.99467 -0.00017 -0.00005 0.00002 -0.00003 1.99464 A18 1.86889 -0.00000 -0.00005 -0.00001 -0.00006 1.86884 A19 1.83941 0.00003 0.00001 -0.00000 0.00000 1.83941 A20 1.99463 0.00017 0.00001 -0.00003 -0.00002 1.99461 A21 1.97955 -0.00018 0.00004 0.00003 0.00007 1.97961 A22 1.89065 -0.00002 -0.00003 -0.00001 -0.00003 1.89062 A23 1.88624 -0.00001 0.00001 -0.00000 0.00001 1.88624 A24 1.86923 0.00000 -0.00004 0.00001 -0.00003 1.86920 A25 1.90272 -0.00005 -0.00004 0.00006 0.00002 1.90274 A26 2.20199 0.00002 -0.00002 0.00003 0.00000 2.20200 A27 2.17847 0.00003 0.00006 -0.00008 -0.00002 2.17845 A28 2.11026 -0.00000 -0.00006 0.00005 -0.00000 2.11026 A29 2.07442 0.00000 0.00009 -0.00005 0.00003 2.07445 A30 2.09850 -0.00000 -0.00003 -0.00000 -0.00003 2.09847 A31 2.07690 0.00001 0.00007 -0.00007 0.00000 2.07690 A32 2.10317 -0.00001 -0.00004 0.00003 -0.00001 2.10316 A33 2.10311 -0.00000 -0.00002 0.00003 0.00001 2.10312 A34 2.11088 0.00000 -0.00003 0.00005 0.00001 2.11089 A35 2.09823 -0.00000 -0.00001 -0.00000 -0.00001 2.09822 A36 2.07407 -0.00000 0.00004 -0.00004 -0.00000 2.07407 A37 2.09376 -0.00003 -0.00005 0.00003 -0.00001 2.09375 A38 2.10014 0.00002 -0.00004 0.00002 -0.00002 2.10013 A39 2.08919 0.00001 0.00009 -0.00006 0.00003 2.08922 D1 -3.11122 -0.00073 -0.00021 0.00007 -0.00014 -3.11136 D2 -0.01902 0.00064 0.00009 0.00001 0.00009 -0.01893 D3 0.02899 -0.00082 -0.00014 -0.00002 -0.00016 0.02883 D4 3.12119 0.00056 0.00016 -0.00009 0.00008 3.12126 D5 0.01087 -0.00026 -0.00004 -0.00002 -0.00007 0.01080 D6 -3.13551 -0.00017 -0.00003 0.00001 -0.00003 -3.13554 D7 -3.12934 -0.00017 -0.00012 0.00007 -0.00005 -3.12940 D8 0.00746 -0.00009 -0.00011 0.00010 -0.00001 0.00745 D9 -2.93215 0.00369 0.00000 0.00000 0.00000 -2.93215 D10 0.35375 0.00215 0.00029 0.00017 0.00046 0.35421 D11 0.25953 0.00230 -0.00030 0.00007 -0.00023 0.25930 D12 -2.73775 0.00076 -0.00002 0.00024 0.00022 -2.73753 D13 0.01688 -0.00064 -0.00009 0.00004 -0.00005 0.01683 D14 -3.13880 -0.00056 0.00003 -0.00011 -0.00008 -3.13888 D15 3.10890 0.00074 0.00021 -0.00003 0.00018 3.10908 D16 -0.04678 0.00082 0.00033 -0.00017 0.00015 -0.04663 D17 0.11368 -0.00086 -0.00038 0.00007 -0.00031 0.11338 D18 -3.04249 -0.00078 -0.00035 0.00002 -0.00033 -3.04282 D19 3.12778 0.00049 -0.00064 -0.00007 -0.00071 3.12707 D20 -0.02839 0.00057 -0.00061 -0.00012 -0.00073 -0.02912 D21 3.09138 0.00078 0.00003 0.00000 0.00003 3.09141 D22 -0.05021 0.00086 0.00009 -0.00002 0.00008 -0.05013 D23 0.07686 -0.00057 0.00028 0.00013 0.00042 0.07727 D24 -3.06473 -0.00049 0.00035 0.00012 0.00047 -3.06426 D25 -0.03064 -0.00034 0.00067 0.00006 0.00074 -0.02991 D26 2.09051 -0.00013 0.00080 0.00006 0.00086 2.09137 D27 -2.17342 -0.00014 0.00074 0.00005 0.00079 -2.17263 D28 3.09660 -0.00026 0.00071 0.00001 0.00072 3.09732 D29 -1.06544 -0.00005 0.00083 0.00001 0.00084 -1.06459 D30 0.95383 -0.00006 0.00077 -0.00000 0.00077 0.95460 D31 0.07279 0.00000 -0.00049 0.00002 -0.00047 0.07232 D32 2.14649 0.00009 -0.00051 -0.00001 -0.00052 2.14597 D33 -1.98718 0.00008 -0.00052 0.00000 -0.00052 -1.98769 D34 -1.98591 -0.00009 -0.00058 0.00001 -0.00057 -1.98647 D35 0.08780 0.00000 -0.00060 -0.00001 -0.00061 0.08718 D36 2.23731 -0.00000 -0.00061 0.00000 -0.00061 2.23670 D37 2.14829 -0.00009 -0.00055 0.00001 -0.00054 2.14776 D38 -2.06119 0.00000 -0.00057 -0.00002 -0.00058 -2.06177 D39 0.08833 -0.00000 -0.00058 -0.00000 -0.00058 0.08775 D40 -0.09261 0.00034 0.00015 -0.00009 0.00006 -0.09255 D41 3.04897 0.00026 0.00009 -0.00008 0.00001 3.04898 D42 -2.23446 0.00013 0.00015 -0.00005 0.00010 -2.23437 D43 0.90712 0.00005 0.00008 -0.00004 0.00005 0.90717 D44 2.02910 0.00014 0.00020 -0.00006 0.00014 2.02925 D45 -1.11249 0.00006 0.00014 -0.00004 0.00009 -1.11240 D46 -0.00033 -0.00013 0.00000 0.00000 0.00000 -0.00033 D47 3.13937 0.00004 0.00004 0.00000 0.00005 3.13942 D48 -3.13707 -0.00022 -0.00001 -0.00003 -0.00004 -3.13711 D49 0.00264 -0.00004 0.00003 -0.00003 0.00000 0.00264 D50 -0.00185 0.00013 -0.00000 0.00004 0.00004 -0.00181 D51 3.13768 0.00022 0.00003 0.00000 0.00003 3.13770 D52 -3.14155 -0.00004 -0.00004 0.00004 -0.00001 -3.14156 D53 -0.00203 0.00004 -0.00002 -0.00000 -0.00002 -0.00205 D54 -0.00653 0.00026 0.00005 -0.00006 -0.00001 -0.00655 D55 -3.13412 0.00017 -0.00007 0.00008 0.00001 -3.13411 D56 3.13710 0.00017 0.00002 -0.00002 -0.00000 3.13710 D57 0.00951 0.00009 -0.00010 0.00012 0.00002 0.00953 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001934 0.001800 NO RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-2.671373D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712878 -1.198823 1.183126 2 6 0 -0.046307 0.000691 1.457783 3 7 0 1.194405 -0.010540 2.191763 4 6 0 1.818722 1.139360 2.728770 5 8 0 1.359120 2.253319 2.747015 6 6 0 3.166111 0.749791 3.305564 7 6 0 3.273311 -0.754362 3.102350 8 6 0 2.030947 -1.145085 2.325300 9 8 0 1.806307 -2.248393 1.896810 10 1 0 4.147455 -1.068486 2.531647 11 1 0 3.280029 -1.319066 4.036517 12 1 0 3.935673 1.314881 2.776722 13 1 0 3.197797 1.064725 4.349010 14 6 0 -1.889637 -1.186473 0.444412 15 6 0 -2.414440 0.004003 -0.041523 16 6 0 -1.744763 1.192101 0.221511 17 6 0 -0.568148 1.200569 0.960411 18 1 0 -0.069324 2.133567 1.158257 19 1 0 -2.134589 2.131826 -0.151080 20 1 0 -3.331302 0.005768 -0.618456 21 1 0 -2.393320 -2.125283 0.247553 22 1 0 -0.317966 -2.134091 1.540456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399495 0.000000 3 N 2.463147 1.441603 0.000000 4 C 3.776919 2.527906 1.414361 0.000000 5 O 4.319283 2.951555 2.336770 1.205185 0.000000 6 C 4.832018 3.780884 2.388783 1.516546 2.416152 7 C 4.446422 3.780816 2.388366 2.416935 3.582812 8 C 2.972545 2.525940 1.415919 2.329489 3.489748 9 O 2.820857 2.946744 2.338676 3.488435 4.603068 10 H 5.045625 4.459144 3.155199 3.215033 4.342302 11 H 4.909135 4.410911 3.076553 3.144754 4.256129 12 H 5.519718 4.395778 3.100560 2.124756 2.742293 13 H 5.517232 4.473877 3.134245 2.128990 2.712910 14 C 1.389464 2.415397 3.734617 4.937582 5.261992 15 C 2.416996 2.802852 4.244000 5.184903 5.203375 16 C 2.775970 2.415073 3.737238 4.357471 4.139859 17 C 2.414049 1.399787 2.467713 2.971193 2.831006 18 H 3.394055 2.153929 2.694873 2.649467 2.139846 19 H 3.859351 3.389852 4.600092 4.990711 4.540894 20 H 3.398953 3.886127 5.327253 6.245935 6.194993 21 H 2.134832 3.390116 4.596070 5.878403 6.284923 22 H 1.076274 2.153584 2.687179 4.085707 4.849511 6 7 8 9 10 6 C 0.000000 7 C 1.521600 0.000000 8 C 2.416625 1.516556 0.000000 9 O 3.580889 2.416104 1.204722 0.000000 10 H 2.206381 1.090184 2.127923 2.697438 0.000000 11 H 2.197143 1.091606 2.125733 2.759321 1.754950 12 H 1.091432 2.196935 3.143755 4.243273 2.405276 13 H 1.090398 2.206568 3.215619 4.350435 2.958927 14 C 6.123389 5.823005 4.348612 4.110612 6.388814 15 C 6.549942 6.542902 5.165628 5.161891 7.129509 16 C 5.815815 6.104836 4.913690 5.220510 6.720507 17 C 4.432565 4.813156 3.757700 4.290713 5.463910 18 H 4.122354 4.826266 4.064811 4.823383 5.469970 19 H 6.477332 6.939761 5.849982 6.237855 7.543415 20 H 7.626787 7.618603 6.224458 6.148401 8.185901 21 H 6.965971 6.491533 4.985173 4.513543 7.008255 22 H 4.855015 4.152160 2.666740 2.156985 4.696590 11 12 13 14 15 11 H 0.000000 12 H 2.992428 0.000000 13 H 2.405592 1.754744 0.000000 14 C 6.296526 6.755048 6.796746 0.000000 15 C 7.127965 7.069996 7.204104 1.388807 0.000000 16 C 6.790343 6.229890 6.440603 2.393385 1.388968 17 C 5.533484 4.857618 5.067879 2.776789 2.417527 18 H 5.605641 4.396553 4.690139 3.853022 3.387342 19 H 7.665684 6.788778 7.058602 3.380195 2.148941 20 H 8.193513 8.127111 8.272016 2.151634 1.083278 21 H 6.869725 7.634630 7.632738 1.083427 2.148923 22 H 4.454228 5.614018 5.520959 2.137625 3.386636 16 17 18 19 20 16 C 0.000000 17 C 1.389412 0.000000 18 H 2.137977 1.076315 0.000000 19 H 1.083453 2.134570 2.445340 0.000000 20 H 2.151752 3.399322 4.280741 2.484086 0.000000 21 H 3.380287 3.860144 4.936410 4.283553 2.484182 22 H 3.852132 3.393965 4.291946 4.935530 4.280198 21 22 21 H 0.000000 22 H 2.445152 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6147136 0.6208792 0.4561781 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1739706631 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.55D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000009 -0.000031 -0.000157 Rot= 1.000000 0.000019 -0.000018 0.000009 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. SCF Done: E(RB3LYP) = -591.889968083 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001973242 0.000335075 0.003345176 2 6 0.001805298 -0.000776666 -0.003059346 3 7 0.002219895 0.000939803 -0.003737244 4 6 -0.002049345 -0.000495794 0.003456527 5 8 0.000006499 0.000000491 0.000001902 6 6 0.000001643 -0.000003016 0.000001245 7 6 0.000000868 0.000002630 0.000000945 8 6 -0.000001912 -0.000003997 -0.000003496 9 8 -0.000003435 0.000004959 -0.000000737 10 1 -0.000000312 0.000000887 -0.000000102 11 1 0.000000301 -0.000000130 -0.000000102 12 1 0.000000102 0.000000457 -0.000000241 13 1 -0.000000581 0.000001609 -0.000000572 14 6 0.000000759 0.000001792 -0.000000751 15 6 -0.000003181 -0.000003032 -0.000000954 16 6 0.000003016 0.000000008 0.000002169 17 6 -0.000004734 -0.000000302 -0.000003761 18 1 -0.000004396 -0.000000831 -0.000000939 19 1 -0.000000228 0.000000472 -0.000000415 20 1 0.000001196 -0.000000901 -0.000000282 21 1 0.000000229 -0.000001426 0.000000851 22 1 0.000001560 -0.000002089 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003737244 RMS 0.000989258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693777 RMS 0.000525795 Search for a local minimum. Step number 6 out of a maximum of 129 on scan point 33 out of 61 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= -3.14D-08 DEPred=-2.67D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.95D-03 DXMaxT set to 1.11D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00040 0.00412 0.00637 0.01770 0.01881 Eigenvalues --- 0.01952 0.02127 0.02236 0.02254 0.02303 Eigenvalues --- 0.02585 0.02763 0.02773 0.03515 0.03633 Eigenvalues --- 0.04782 0.05052 0.05514 0.08042 0.08578 Eigenvalues --- 0.08962 0.10396 0.14892 0.14981 0.15519 Eigenvalues --- 0.15877 0.15981 0.19242 0.20121 0.20820 Eigenvalues --- 0.21910 0.22192 0.23748 0.25515 0.26243 Eigenvalues --- 0.28691 0.29557 0.30071 0.31804 0.34562 Eigenvalues --- 0.34676 0.34730 0.34765 0.35577 0.35610 Eigenvalues --- 0.35644 0.35833 0.35996 0.36867 0.41072 Eigenvalues --- 0.42851 0.45883 0.46918 0.47154 0.48422 Eigenvalues --- 0.51754 0.73958 0.95635 1.001451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.60615383D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.12783 -0.07664 -0.05119 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010438 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64466 -0.00002 0.00000 -0.00000 -0.00000 2.64466 R2 2.62571 -0.00000 -0.00000 -0.00000 -0.00001 2.62570 R3 2.03386 0.00000 -0.00000 0.00000 0.00000 2.03387 R4 2.72424 0.00000 0.00000 -0.00000 0.00000 2.72424 R5 2.64521 -0.00001 -0.00000 0.00000 0.00000 2.64522 R6 2.67276 -0.00002 0.00000 0.00001 0.00001 2.67277 R7 2.67570 -0.00004 0.00000 0.00000 0.00000 2.67570 R8 2.27747 -0.00000 0.00000 -0.00000 -0.00000 2.27747 R9 2.86586 0.00002 -0.00000 0.00001 0.00000 2.86586 R10 2.87541 0.00004 -0.00001 -0.00001 -0.00001 2.87539 R11 2.06251 0.00000 -0.00000 0.00000 0.00000 2.06251 R12 2.06055 -0.00000 0.00000 0.00000 0.00000 2.06056 R13 2.86587 0.00000 0.00000 0.00000 0.00000 2.86588 R14 2.06015 -0.00000 0.00000 -0.00000 0.00000 2.06015 R15 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R16 2.27659 -0.00000 0.00000 -0.00000 -0.00000 2.27659 R17 2.62447 0.00001 0.00000 0.00000 0.00000 2.62447 R18 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R19 2.62477 0.00001 -0.00000 0.00000 -0.00000 2.62477 R20 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62561 -0.00000 0.00000 -0.00000 0.00000 2.62561 R22 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R23 2.03394 -0.00000 -0.00000 -0.00000 -0.00000 2.03394 A1 2.09451 -0.00002 -0.00000 0.00001 0.00001 2.09452 A2 2.10005 0.00001 -0.00001 0.00000 -0.00000 2.10005 A3 2.08862 0.00001 0.00001 -0.00001 -0.00000 2.08862 A4 2.09805 -0.00002 -0.00001 -0.00002 -0.00003 2.09802 A5 2.07991 0.00006 0.00000 -0.00001 -0.00001 2.07990 A6 2.10416 0.00002 0.00001 0.00003 0.00004 2.10420 A7 2.17351 0.00004 0.00001 0.00003 0.00004 2.17355 A8 2.16849 -0.00001 -0.00001 -0.00004 -0.00004 2.16845 A9 1.93355 0.00013 -0.00001 0.00001 -0.00000 1.93355 A10 2.20048 0.00005 0.00000 0.00001 0.00001 2.20049 A11 1.90470 -0.00007 0.00000 -0.00001 -0.00000 1.90470 A12 2.17790 0.00002 -0.00001 -0.00000 -0.00001 2.17790 A13 1.83976 0.00000 0.00000 0.00001 0.00001 1.83977 A14 1.88511 -0.00001 0.00001 -0.00001 0.00000 1.88511 A15 1.89187 0.00001 -0.00001 -0.00000 -0.00002 1.89185 A16 1.97951 0.00018 0.00002 -0.00000 0.00002 1.97953 A17 1.99464 -0.00017 -0.00001 0.00001 0.00000 1.99464 A18 1.86884 -0.00000 -0.00001 -0.00001 -0.00002 1.86882 A19 1.83941 0.00003 0.00000 0.00000 0.00000 1.83942 A20 1.99461 0.00017 -0.00001 -0.00000 -0.00001 1.99459 A21 1.97961 -0.00019 0.00002 0.00001 0.00002 1.97964 A22 1.89062 -0.00002 -0.00001 -0.00000 -0.00001 1.89061 A23 1.88624 -0.00000 0.00001 -0.00000 0.00001 1.88625 A24 1.86920 0.00001 -0.00000 -0.00000 -0.00001 1.86920 A25 1.90274 -0.00006 0.00000 -0.00000 0.00000 1.90274 A26 2.20200 0.00002 -0.00000 -0.00001 -0.00001 2.20199 A27 2.17845 0.00003 -0.00000 0.00001 0.00001 2.17846 A28 2.11026 -0.00000 -0.00000 0.00000 -0.00000 2.11026 A29 2.07445 -0.00000 0.00001 -0.00000 0.00000 2.07445 A30 2.09847 0.00000 -0.00001 0.00000 -0.00000 2.09846 A31 2.07690 0.00001 0.00000 -0.00000 -0.00000 2.07690 A32 2.10316 -0.00000 -0.00000 0.00000 -0.00000 2.10316 A33 2.10312 -0.00000 0.00000 0.00000 0.00001 2.10312 A34 2.11089 -0.00000 0.00000 0.00000 0.00000 2.11090 A35 2.09822 0.00000 -0.00000 0.00000 -0.00000 2.09822 A36 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A37 2.09375 -0.00003 -0.00000 0.00000 0.00000 2.09375 A38 2.10013 0.00002 -0.00000 0.00001 0.00000 2.10013 A39 2.08922 0.00001 0.00001 -0.00001 -0.00000 2.08922 D1 -3.11136 -0.00073 -0.00002 0.00001 -0.00001 -3.11137 D2 -0.01893 0.00064 0.00002 0.00001 0.00003 -0.01890 D3 0.02883 -0.00082 -0.00003 0.00000 -0.00002 0.02881 D4 3.12126 0.00056 0.00001 0.00001 0.00002 3.12128 D5 0.01080 -0.00026 -0.00001 0.00001 -0.00001 0.01080 D6 -3.13554 -0.00017 -0.00001 0.00001 0.00000 -3.13553 D7 -3.12940 -0.00017 -0.00001 0.00001 0.00000 -3.12939 D8 0.00745 -0.00009 -0.00000 0.00001 0.00001 0.00746 D9 -2.93215 0.00369 0.00000 0.00000 0.00000 -2.93215 D10 0.35421 0.00215 0.00008 0.00001 0.00008 0.35429 D11 0.25930 0.00230 -0.00004 0.00000 -0.00004 0.25926 D12 -2.73753 0.00076 0.00003 0.00001 0.00004 -2.73749 D13 0.01683 -0.00064 -0.00001 -0.00002 -0.00003 0.01680 D14 -3.13888 -0.00056 -0.00001 -0.00003 -0.00004 -3.13892 D15 3.10908 0.00073 0.00003 -0.00002 0.00001 3.10909 D16 -0.04663 0.00082 0.00003 -0.00003 0.00000 -0.04663 D17 0.11338 -0.00086 -0.00007 -0.00000 -0.00007 0.11330 D18 -3.04282 -0.00078 -0.00008 0.00001 -0.00007 -3.04288 D19 3.12707 0.00049 -0.00014 -0.00001 -0.00015 3.12692 D20 -0.02912 0.00057 -0.00014 0.00000 -0.00014 -0.02927 D21 3.09141 0.00078 -0.00002 -0.00000 -0.00003 3.09138 D22 -0.05013 0.00086 -0.00001 -0.00000 -0.00001 -0.05014 D23 0.07727 -0.00057 0.00004 -0.00000 0.00004 0.07732 D24 -3.06426 -0.00049 0.00005 0.00000 0.00006 -3.06421 D25 -0.02991 -0.00034 0.00019 -0.00000 0.00018 -0.02972 D26 2.09137 -0.00013 0.00022 -0.00000 0.00021 2.09158 D27 -2.17263 -0.00014 0.00021 -0.00002 0.00019 -2.17244 D28 3.09732 -0.00026 0.00018 0.00001 0.00019 3.09751 D29 -1.06459 -0.00006 0.00021 0.00001 0.00022 -1.06437 D30 0.95460 -0.00006 0.00020 -0.00001 0.00019 0.95479 D31 0.07232 0.00000 -0.00015 0.00000 -0.00015 0.07216 D32 2.14597 0.00009 -0.00017 -0.00000 -0.00018 2.14580 D33 -1.98769 0.00009 -0.00017 -0.00000 -0.00018 -1.98787 D34 -1.98647 -0.00009 -0.00018 0.00001 -0.00018 -1.98665 D35 0.08718 0.00000 -0.00020 0.00000 -0.00020 0.08699 D36 2.23670 -0.00000 -0.00020 0.00000 -0.00020 2.23650 D37 2.14776 -0.00009 -0.00017 0.00001 -0.00017 2.14759 D38 -2.06177 0.00000 -0.00019 0.00000 -0.00019 -2.06196 D39 0.08775 -0.00000 -0.00019 0.00000 -0.00019 0.08756 D40 -0.09255 0.00034 0.00008 0.00000 0.00008 -0.09248 D41 3.04898 0.00026 0.00006 -0.00000 0.00006 3.04904 D42 -2.23437 0.00013 0.00009 0.00001 0.00010 -2.23427 D43 0.90717 0.00005 0.00008 0.00000 0.00008 0.90725 D44 2.02925 0.00014 0.00010 0.00001 0.00011 2.02936 D45 -1.11240 0.00006 0.00009 0.00001 0.00009 -1.11231 D46 -0.00033 -0.00013 0.00000 -0.00001 -0.00001 -0.00034 D47 3.13942 0.00004 0.00001 -0.00002 -0.00001 3.13941 D48 -3.13711 -0.00022 -0.00001 -0.00001 -0.00002 -3.13713 D49 0.00264 -0.00004 0.00000 -0.00002 -0.00002 0.00262 D50 -0.00181 0.00013 0.00001 0.00000 0.00001 -0.00180 D51 3.13770 0.00022 0.00001 0.00001 0.00001 3.13771 D52 -3.14156 -0.00004 -0.00000 0.00001 0.00001 -3.14154 D53 -0.00205 0.00004 -0.00000 0.00001 0.00001 -0.00204 D54 -0.00655 0.00026 -0.00000 0.00001 0.00001 -0.00654 D55 -3.13411 0.00017 0.00000 0.00002 0.00002 -3.13410 D56 3.13710 0.00017 -0.00000 0.00001 0.00001 3.13711 D57 0.00953 0.00009 0.00000 0.00002 0.00002 0.00955 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-5.737684D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3995 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0763 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4416 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4144 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4159 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2052 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5165 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5216 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5166 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0916 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2047 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3888 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R19 R(15,16) 1.389 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0763 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.0067 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3241 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.6692 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2096 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.17 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 120.5597 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.5328 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.2455 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.7844 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 126.0782 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.1314 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 124.7847 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4105 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.0086 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3959 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.4175 -DE/DX = 0.0002 ! ! A17 A(7,6,13) 114.2845 -DE/DX = -0.0002 ! ! A18 A(12,6,13) 107.0764 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3907 -DE/DX = 0.0 ! ! A20 A(6,7,10) 114.2827 -DE/DX = 0.0002 ! ! A21 A(6,7,11) 113.4236 -DE/DX = -0.0002 ! ! A22 A(8,7,10) 108.3246 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.0737 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0975 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.0187 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 126.1652 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.8161 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.9089 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.8573 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2333 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.9978 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.5023 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.4998 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.9454 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2193 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.8353 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.963 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.3285 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.7036 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.2677 -DE/DX = -0.0007 ! ! D2 D(14,1,2,17) -1.0847 -DE/DX = 0.0006 ! ! D3 D(22,1,2,3) 1.652 -DE/DX = -0.0008 ! ! D4 D(22,1,2,17) 178.835 -DE/DX = 0.0006 ! ! D5 D(2,1,14,15) 0.6191 -DE/DX = -0.0003 ! ! D6 D(2,1,14,21) -179.6529 -DE/DX = -0.0002 ! ! D7 D(22,1,14,15) -179.3011 -DE/DX = -0.0002 ! ! D8 D(22,1,14,21) 0.4268 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -167.9999 -DE/DX = 0.0037 ! ! D10 D(1,2,3,8) 20.2947 -DE/DX = 0.0022 ! ! D11 D(17,2,3,4) 14.8566 -DE/DX = 0.0023 ! ! D12 D(17,2,3,8) -156.8489 -DE/DX = 0.0008 ! ! D13 D(1,2,17,16) 0.9641 -DE/DX = -0.0006 ! ! D14 D(1,2,17,18) -179.8445 -DE/DX = -0.0006 ! ! D15 D(3,2,17,16) 178.137 -DE/DX = 0.0007 ! ! D16 D(3,2,17,18) -2.6716 -DE/DX = 0.0008 ! ! D17 D(2,3,4,5) 6.496 -DE/DX = -0.0009 ! ! D18 D(2,3,4,6) -174.3405 -DE/DX = -0.0008 ! ! D19 D(8,3,4,5) 179.1678 -DE/DX = 0.0005 ! ! D20 D(8,3,4,6) -1.6687 -DE/DX = 0.0006 ! ! D21 D(2,3,8,7) 177.1246 -DE/DX = 0.0008 ! ! D22 D(2,3,8,9) -2.8723 -DE/DX = 0.0009 ! ! D23 D(4,3,8,7) 4.4275 -DE/DX = -0.0006 ! ! D24 D(4,3,8,9) -175.5694 -DE/DX = -0.0005 ! ! D25 D(3,4,6,7) -1.7135 -DE/DX = -0.0003 ! ! D26 D(3,4,6,12) 119.8265 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -124.4824 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 177.4634 -DE/DX = -0.0003 ! ! D29 D(5,4,6,12) -60.9966 -DE/DX = -0.0001 ! ! D30 D(5,4,6,13) 54.6944 -DE/DX = -0.0001 ! ! D31 D(4,6,7,8) 4.1435 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 122.9553 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -113.8865 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -113.8166 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 4.9952 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 128.1534 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 123.0575 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -118.1307 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 5.0275 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -5.303 -DE/DX = 0.0003 ! ! D41 D(6,7,8,9) 174.6939 -DE/DX = 0.0003 ! ! D42 D(10,7,8,3) -128.0199 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 51.977 -DE/DX = 0.0001 ! ! D44 D(11,7,8,3) 116.2673 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -63.7358 -DE/DX = 0.0001 ! ! D46 D(1,14,15,16) -0.0187 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.8755 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.743 -DE/DX = -0.0002 ! ! D49 D(21,14,15,20) 0.1513 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1036 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.7771 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) -179.9979 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1172 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.3751 -DE/DX = 0.0003 ! ! D55 D(15,16,17,18) -179.5715 -DE/DX = 0.0002 ! ! D56 D(19,16,17,2) 179.7426 -DE/DX = 0.0002 ! ! D57 D(19,16,17,18) 0.5462 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01732050 RMS(Int)= 0.00734470 Iteration 2 RMS(Cart)= 0.00016129 RMS(Int)= 0.00734397 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00734397 Iteration 1 RMS(Cart)= 0.01013845 RMS(Int)= 0.00429885 Iteration 2 RMS(Cart)= 0.00593528 RMS(Int)= 0.00479225 Iteration 3 RMS(Cart)= 0.00347459 RMS(Int)= 0.00545471 Iteration 4 RMS(Cart)= 0.00203408 RMS(Int)= 0.00592909 Iteration 5 RMS(Cart)= 0.00119080 RMS(Int)= 0.00622931 Iteration 6 RMS(Cart)= 0.00069713 RMS(Int)= 0.00641161 Iteration 7 RMS(Cart)= 0.00040812 RMS(Int)= 0.00652037 Iteration 8 RMS(Cart)= 0.00023893 RMS(Int)= 0.00658470 Iteration 9 RMS(Cart)= 0.00013988 RMS(Int)= 0.00662258 Iteration 10 RMS(Cart)= 0.00008189 RMS(Int)= 0.00664484 Iteration 11 RMS(Cart)= 0.00004794 RMS(Int)= 0.00665789 Iteration 12 RMS(Cart)= 0.00002807 RMS(Int)= 0.00666554 Iteration 13 RMS(Cart)= 0.00001643 RMS(Int)= 0.00667002 Iteration 14 RMS(Cart)= 0.00000962 RMS(Int)= 0.00667264 Iteration 15 RMS(Cart)= 0.00000563 RMS(Int)= 0.00667418 Iteration 16 RMS(Cart)= 0.00000330 RMS(Int)= 0.00667508 Iteration 17 RMS(Cart)= 0.00000193 RMS(Int)= 0.00667561 Iteration 18 RMS(Cart)= 0.00000113 RMS(Int)= 0.00667591 Iteration 19 RMS(Cart)= 0.00000066 RMS(Int)= 0.00667609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721863 -1.193850 1.201147 2 6 0 -0.026003 0.000001 1.422715 3 7 0 1.214361 -0.009037 2.157315 4 6 0 1.805563 1.132083 2.747347 5 8 0 1.325498 2.236529 2.795655 6 6 0 3.149417 0.745376 3.334891 7 6 0 3.282017 -0.751175 3.090458 8 6 0 2.058396 -1.138386 2.282412 9 8 0 1.853501 -2.234059 1.825268 10 1 0 4.169546 -1.041444 2.527773 11 1 0 3.279332 -1.337824 4.011059 12 1 0 3.918232 1.340829 2.839147 13 1 0 3.157772 1.025132 4.388839 14 6 0 -1.911137 -1.181280 0.482732 15 6 0 -2.423953 0.004481 -0.027330 16 6 0 -1.731872 1.188349 0.194554 17 6 0 -0.542395 1.196761 0.912609 18 1 0 -0.028373 2.127039 1.082631 19 1 0 -2.115170 2.124897 -0.192559 20 1 0 -3.351295 0.006464 -0.587292 21 1 0 -2.435431 -2.115910 0.322862 22 1 0 -0.338941 -2.124975 1.581682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399497 0.000000 3 N 2.463128 1.441604 0.000000 4 C 3.766773 2.528022 1.414147 0.000000 5 O 4.301353 2.951877 2.337177 1.205237 0.000000 6 C 4.827035 3.780912 2.387523 1.516804 2.416814 7 C 4.449327 3.780031 2.386781 2.417499 3.583469 8 C 2.983630 2.525812 1.415440 2.331333 3.491505 9 O 2.846764 2.947136 2.338692 3.490479 4.605062 10 H 5.070408 4.461882 3.152177 3.218827 4.348042 11 H 4.891410 4.406193 3.076710 3.141560 4.250961 12 H 5.535172 4.400125 3.098057 2.124941 2.743436 13 H 5.489702 4.470482 3.134653 2.129414 2.713475 14 C 1.389479 2.415103 3.734584 4.928893 5.244696 15 C 2.417077 2.802287 4.243841 5.182579 5.197083 16 C 2.776367 2.414651 3.737172 4.362724 4.148725 17 C 2.414639 1.399680 2.467679 2.980496 2.848860 18 H 3.394595 2.154055 2.694839 2.669183 2.186186 19 H 3.859767 3.389530 4.600148 5.000088 4.558518 20 H 3.398997 3.885580 5.327131 6.243398 6.187885 21 H 2.134924 3.390000 4.596207 5.866312 6.261232 22 H 1.076304 2.153770 2.687247 4.070148 4.823568 6 7 8 9 10 6 C 0.000000 7 C 1.522168 0.000000 8 C 2.417973 1.516614 0.000000 9 O 3.582652 2.416673 1.204767 0.000000 10 H 2.210164 1.090219 2.127570 2.698130 0.000000 11 H 2.194038 1.091636 2.125718 2.759332 1.755123 12 H 1.091514 2.201002 3.148881 4.250988 2.415645 13 H 1.090477 2.203746 3.213483 4.346878 2.959390 14 C 6.120132 5.827013 4.358656 4.133189 6.416888 15 C 6.551023 6.545969 5.170349 5.171054 7.148198 16 C 5.821076 6.106316 4.913143 5.217950 6.726263 17 C 4.438544 4.812859 3.754116 4.282966 5.460834 18 H 4.132798 4.824331 4.056732 4.807508 5.454378 19 H 6.485512 6.941154 5.847491 6.230769 7.544772 20 H 7.628156 7.622381 6.229819 6.158758 8.207606 21 H 6.960590 6.497023 4.998988 4.546001 7.045696 22 H 4.845751 4.156329 2.685444 2.208628 4.732397 11 12 13 14 15 11 H 0.000000 12 H 2.992784 0.000000 13 H 2.396050 1.754853 0.000000 14 C 6.278102 6.774605 6.769030 0.000000 15 C 7.116026 7.087019 7.190266 1.388946 0.000000 16 C 6.786709 6.240257 6.444167 2.393809 1.389155 17 C 5.534448 4.861019 5.079850 2.777288 2.417701 18 H 5.614434 4.390805 4.721942 3.853524 3.387635 19 H 7.665604 6.797643 7.071252 3.380599 2.149142 20 H 8.180291 8.146597 8.256362 2.151683 1.083294 21 H 6.845928 7.658315 7.594882 1.083502 2.149145 22 H 4.428699 5.631745 5.479992 2.137768 3.386854 16 17 18 19 20 16 C 0.000000 17 C 1.389435 0.000000 18 H 2.138160 1.076356 0.000000 19 H 1.083465 2.134585 2.445575 0.000000 20 H 2.151898 3.399475 4.281039 2.484266 0.000000 21 H 3.380767 3.860723 4.936982 4.284002 2.484282 22 H 3.852596 3.394553 4.292450 4.936025 4.280392 21 22 21 H 0.000000 22 H 2.445400 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144528 0.6186876 0.4569856 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.8474204415 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.66D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004232 0.027763 -0.011178 Rot= 0.999981 -0.005312 -0.000402 -0.003207 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.890781589 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807371 0.001072382 0.002397079 2 6 -0.000052897 -0.000410586 -0.000078319 3 7 0.001321281 0.000729614 -0.003344317 4 6 -0.001682569 -0.000257841 0.002969812 5 8 -0.000570027 -0.000541122 -0.000576245 6 6 -0.000095977 -0.000158156 0.000155364 7 6 0.000005434 0.000012838 0.000184552 8 6 0.000472371 0.000094500 -0.000525023 9 8 -0.000984555 0.000521755 -0.000348184 10 1 0.000089238 0.000303502 0.000051737 11 1 0.000061247 -0.000250056 -0.000157300 12 1 0.000095025 -0.000325257 -0.000080255 13 1 -0.000045082 0.000271982 -0.000120697 14 6 0.000080595 -0.000385205 -0.000057290 15 6 0.000170576 0.000119723 0.000302298 16 6 -0.000015306 0.000223373 -0.000149766 17 6 0.001186563 -0.000938464 -0.000778272 18 1 0.000322934 0.000279281 0.000073565 19 1 -0.000041343 -0.000031671 0.000004163 20 1 0.000061895 0.000001500 -0.000009609 21 1 -0.000014229 0.000066437 0.000000873 22 1 0.000442195 -0.000398530 0.000085833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344317 RMS 0.000778931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002729407 RMS 0.000581243 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00040 0.00412 0.00635 0.01770 0.01881 Eigenvalues --- 0.01951 0.02127 0.02236 0.02253 0.02303 Eigenvalues --- 0.02584 0.02763 0.02772 0.03513 0.03634 Eigenvalues --- 0.04778 0.05052 0.05514 0.08043 0.08581 Eigenvalues --- 0.08967 0.10397 0.14888 0.14982 0.15521 Eigenvalues --- 0.15878 0.15981 0.19256 0.20121 0.20841 Eigenvalues --- 0.21918 0.22199 0.23753 0.25520 0.26252 Eigenvalues --- 0.28696 0.29556 0.30077 0.31806 0.34562 Eigenvalues --- 0.34676 0.34730 0.34765 0.35577 0.35610 Eigenvalues --- 0.35644 0.35833 0.35997 0.36866 0.41073 Eigenvalues --- 0.42856 0.45882 0.46919 0.47151 0.48423 Eigenvalues --- 0.51751 0.74163 0.95637 1.001451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13043805D-04 EMin= 4.03684098D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04060005 RMS(Int)= 0.00058371 Iteration 2 RMS(Cart)= 0.00103155 RMS(Int)= 0.00009501 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009501 Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00001274 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00001170 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00001272 Iteration 5 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001336 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001376 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64467 -0.00092 0.00000 -0.00297 -0.00294 2.64173 R2 2.62573 -0.00017 0.00000 -0.00009 -0.00009 2.62565 R3 2.03392 0.00053 0.00000 0.00156 0.00156 2.03548 R4 2.72424 -0.00206 0.00000 -0.00509 -0.00509 2.71915 R5 2.64501 -0.00095 0.00000 -0.00244 -0.00241 2.64261 R6 2.67235 -0.00103 0.00000 -0.00357 -0.00352 2.66883 R7 2.67479 -0.00117 0.00000 -0.00213 -0.00207 2.67273 R8 2.27757 -0.00029 0.00000 -0.00027 -0.00027 2.27729 R9 2.86634 0.00019 0.00000 0.00059 0.00056 2.86690 R10 2.87648 0.00035 0.00000 0.00195 0.00188 2.87836 R11 2.06266 -0.00007 0.00000 -0.00021 -0.00021 2.06245 R12 2.06070 -0.00005 0.00000 -0.00006 -0.00006 2.06065 R13 2.86599 0.00018 0.00000 0.00099 0.00098 2.86697 R14 2.06021 -0.00003 0.00000 -0.00005 -0.00005 2.06017 R15 2.06289 0.00000 0.00000 -0.00005 -0.00005 2.06284 R16 2.27668 -0.00017 0.00000 -0.00059 -0.00059 2.27609 R17 2.62473 0.00024 0.00000 0.00044 0.00041 2.62513 R18 2.04752 -0.00005 0.00000 -0.00026 -0.00026 2.04726 R19 2.62512 0.00012 0.00000 0.00056 0.00053 2.62565 R20 2.04713 -0.00005 0.00000 -0.00003 -0.00003 2.04710 R21 2.62565 -0.00008 0.00000 -0.00017 -0.00017 2.62548 R22 2.04745 -0.00001 0.00000 -0.00013 -0.00013 2.04732 R23 2.03402 0.00041 0.00000 0.00139 0.00139 2.03541 A1 2.09407 -0.00032 0.00000 -0.00123 -0.00118 2.09289 A2 2.10032 -0.00003 0.00000 -0.00029 -0.00032 2.10000 A3 2.08879 0.00035 0.00000 0.00152 0.00150 2.09029 A4 2.09802 -0.00072 0.00000 -0.00382 -0.00416 2.09386 A5 2.08087 0.00101 0.00000 0.00414 0.00391 2.08478 A6 2.10424 -0.00028 0.00000 -0.00073 -0.00108 2.10317 A7 2.17397 -0.00005 0.00000 -0.00239 -0.00292 2.17105 A8 2.16893 -0.00076 0.00000 -0.00540 -0.00592 2.16302 A9 1.93656 0.00088 0.00000 0.00327 0.00293 1.93949 A10 2.20142 -0.00086 0.00000 -0.00523 -0.00527 2.19616 A11 1.90317 -0.00037 0.00000 -0.00144 -0.00138 1.90179 A12 2.17852 0.00123 0.00000 0.00663 0.00659 2.18511 A13 1.83966 -0.00005 0.00000 0.00025 0.00018 1.83984 A14 1.88497 0.00018 0.00000 0.00124 0.00125 1.88623 A15 1.89206 -0.00012 0.00000 0.00037 0.00039 1.89245 A16 1.98456 -0.00018 0.00000 -0.00560 -0.00558 1.97898 A17 1.98970 0.00018 0.00000 0.00393 0.00395 1.99365 A18 1.86880 0.00000 0.00000 -0.00004 -0.00005 1.86876 A19 1.84034 -0.00028 0.00000 -0.00081 -0.00087 1.83947 A20 1.99936 -0.00008 0.00000 -0.00589 -0.00587 1.99349 A21 1.97439 0.00020 0.00000 0.00478 0.00478 1.97917 A22 1.89004 0.00027 0.00000 0.00104 0.00105 1.89109 A23 1.88612 -0.00004 0.00000 0.00135 0.00136 1.88748 A24 1.86939 -0.00006 0.00000 -0.00019 -0.00019 1.86920 A25 1.90127 -0.00017 0.00000 -0.00185 -0.00176 1.89950 A26 2.20270 -0.00123 0.00000 -0.00502 -0.00507 2.19763 A27 2.17922 0.00140 0.00000 0.00688 0.00683 2.18605 A28 2.11018 -0.00031 0.00000 -0.00208 -0.00209 2.10809 A29 2.07448 0.00020 0.00000 0.00213 0.00214 2.07661 A30 2.09852 0.00011 0.00000 -0.00006 -0.00005 2.09847 A31 2.07711 0.00026 0.00000 0.00259 0.00255 2.07965 A32 2.10302 -0.00012 0.00000 -0.00119 -0.00118 2.10184 A33 2.10306 -0.00014 0.00000 -0.00138 -0.00137 2.10169 A34 2.11088 -0.00030 0.00000 -0.00181 -0.00182 2.10906 A35 2.09826 0.00010 0.00000 -0.00027 -0.00026 2.09800 A36 2.07404 0.00020 0.00000 0.00207 0.00208 2.07612 A37 2.09325 -0.00034 0.00000 -0.00159 -0.00155 2.09170 A38 2.10044 0.00004 0.00000 -0.00005 -0.00008 2.10036 A39 2.08943 0.00030 0.00000 0.00159 0.00156 2.09100 D1 -3.13206 -0.00019 0.00000 0.02537 0.02539 -3.10667 D2 -0.00071 0.00013 0.00000 -0.02037 -0.02042 -0.02113 D3 0.00570 -0.00031 0.00000 0.02705 0.02707 0.03277 D4 3.13705 0.00002 0.00000 -0.01869 -0.01874 3.11831 D5 0.00352 -0.00010 0.00000 0.00781 0.00780 0.01132 D6 -3.14047 -0.00006 0.00000 0.00539 0.00538 -3.13508 D7 -3.13426 0.00002 0.00000 0.00615 0.00613 -3.12813 D8 0.00493 0.00006 0.00000 0.00372 0.00371 0.00865 D9 -2.82744 0.00273 0.00000 0.00000 0.00001 -2.82743 D10 0.41528 0.00180 0.00000 0.06099 0.06090 0.47618 D11 0.32454 0.00240 0.00000 0.04634 0.04628 0.37081 D12 -2.71593 0.00147 0.00000 0.10733 0.10717 -2.60877 D13 -0.00141 -0.00011 0.00000 0.02092 0.02097 0.01957 D14 3.12846 -0.00009 0.00000 0.01577 0.01584 -3.13889 D15 3.12991 0.00021 0.00000 -0.02501 -0.02511 3.10480 D16 -0.02341 0.00023 0.00000 -0.03016 -0.03024 -0.05365 D17 0.08883 -0.00065 0.00000 0.03315 0.03323 0.12206 D18 -3.06514 -0.00050 0.00000 0.02944 0.02956 -3.03558 D19 3.14097 0.00010 0.00000 -0.02121 -0.02129 3.11968 D20 -0.01300 0.00024 0.00000 -0.02491 -0.02497 -0.03797 D21 3.11348 0.00054 0.00000 -0.03209 -0.03210 3.08138 D22 -0.02575 0.00060 0.00000 -0.03365 -0.03366 -0.05941 D23 0.06103 -0.00024 0.00000 0.02189 0.02194 0.08297 D24 -3.07820 -0.00018 0.00000 0.02034 0.02039 -3.05781 D25 -0.03931 -0.00015 0.00000 0.01756 0.01757 -0.02174 D26 2.08778 -0.00030 0.00000 0.01177 0.01176 2.09954 D27 -2.17623 -0.00026 0.00000 0.01257 0.01257 -2.16365 D28 3.09011 -0.00002 0.00000 0.01381 0.01381 3.10392 D29 -1.06599 -0.00017 0.00000 0.00802 0.00801 -1.05798 D30 0.95319 -0.00014 0.00000 0.00881 0.00882 0.96201 D31 0.07220 -0.00002 0.00000 -0.00453 -0.00454 0.06766 D32 2.14844 0.00008 0.00000 -0.00714 -0.00714 2.14130 D33 -1.98543 0.00010 0.00000 -0.00822 -0.00822 -1.99365 D34 -1.98911 -0.00010 0.00000 -0.00314 -0.00314 -1.99226 D35 0.08713 -0.00000 0.00000 -0.00575 -0.00575 0.08138 D36 2.23644 0.00001 0.00000 -0.00683 -0.00682 2.22962 D37 2.14504 -0.00011 0.00000 -0.00171 -0.00172 2.14332 D38 -2.06190 -0.00001 0.00000 -0.00432 -0.00432 -2.06623 D39 0.08741 0.00001 0.00000 -0.00540 -0.00540 0.08201 D40 -0.08284 0.00017 0.00000 -0.00980 -0.00980 -0.09264 D41 3.05643 0.00011 0.00000 -0.00829 -0.00828 3.04815 D42 -2.23049 0.00028 0.00000 -0.00292 -0.00291 -2.23340 D43 0.90878 0.00022 0.00000 -0.00140 -0.00139 0.90739 D44 2.03327 0.00023 0.00000 -0.00394 -0.00395 2.02932 D45 -1.11065 0.00017 0.00000 -0.00243 -0.00243 -1.11308 D46 -0.00414 0.00004 0.00000 0.00435 0.00436 0.00021 D47 3.14059 0.00001 0.00000 -0.00095 -0.00094 3.13965 D48 3.13988 -0.00000 0.00000 0.00681 0.00680 -3.13650 D49 0.00143 -0.00003 0.00000 0.00151 0.00150 0.00293 D50 0.00199 -0.00002 0.00000 -0.00379 -0.00378 -0.00179 D51 -3.13929 0.00001 0.00000 -0.00684 -0.00684 3.13706 D52 3.14044 0.00001 0.00000 0.00152 0.00152 -3.14123 D53 -0.00084 0.00004 0.00000 -0.00154 -0.00154 -0.00238 D54 0.00076 0.00005 0.00000 -0.00894 -0.00894 -0.00818 D55 -3.12918 0.00003 0.00000 -0.00381 -0.00382 -3.13300 D56 -3.14114 0.00002 0.00000 -0.00592 -0.00592 3.13613 D57 0.01210 -0.00000 0.00000 -0.00080 -0.00080 0.01130 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.138787 0.001800 NO RMS Displacement 0.040713 0.001200 NO Predicted change in Energy=-1.599305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746689 -1.189951 1.249411 2 6 0 -0.048931 0.001739 1.466784 3 7 0 1.188254 -0.013450 2.201361 4 6 0 1.781625 1.125902 2.788166 5 8 0 1.286473 2.222363 2.857782 6 6 0 3.141578 0.743822 3.341461 7 6 0 3.291072 -0.744887 3.056111 8 6 0 2.054489 -1.129629 2.265839 9 8 0 1.851264 -2.210907 1.775686 10 1 0 4.170087 -1.000718 2.464162 11 1 0 3.322252 -1.358261 3.958557 12 1 0 3.894226 1.358002 2.844007 13 1 0 3.167476 1.001219 4.400778 14 6 0 -1.919504 -1.180198 0.504473 15 6 0 -2.404870 0.001125 -0.042030 16 6 0 -1.701603 1.181534 0.164325 17 6 0 -0.528141 1.190757 0.908090 18 1 0 -0.000564 2.116706 1.064308 19 1 0 -2.062433 2.111866 -0.257605 20 1 0 -3.318935 0.001747 -0.623386 21 1 0 -2.451322 -2.111404 0.350511 22 1 0 -0.378603 -2.117378 1.655125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397942 0.000000 3 N 2.456495 1.438910 0.000000 4 C 3.758100 2.522049 1.412286 0.000000 5 O 4.285381 2.940977 2.332251 1.205092 0.000000 6 C 4.820246 3.774182 2.385113 1.517100 2.421041 7 C 4.445870 3.773464 2.384836 2.418693 3.586407 8 C 2.980497 2.518504 1.414347 2.331245 3.489426 9 O 2.840541 2.932911 2.334437 3.487730 4.598238 10 H 5.068146 4.449696 3.151998 3.214381 4.342627 11 H 4.891225 4.407200 3.074118 3.148716 4.263445 12 H 5.529276 4.391432 3.100993 2.126046 2.747305 13 H 5.482065 4.466829 3.127988 2.129941 2.722169 14 C 1.389433 2.412895 3.728122 4.922571 5.233906 15 C 2.415791 2.797672 4.235983 5.177052 5.193151 16 C 2.777267 2.412392 3.732127 4.361251 4.155313 17 C 2.414960 1.398407 2.463468 2.978911 2.856280 18 H 3.394841 2.153465 2.691420 2.670127 2.210018 19 H 3.860606 3.388265 4.596787 5.002562 4.575262 20 H 3.397641 3.880945 5.319227 6.238439 6.185422 21 H 2.136087 3.388646 4.590596 5.860047 6.248124 22 H 1.077131 2.152862 2.679539 4.058230 4.801272 6 7 8 9 10 6 C 0.000000 7 C 1.523164 0.000000 8 C 2.418377 1.517133 0.000000 9 O 3.584269 2.421105 1.204455 0.000000 10 H 2.207013 1.090193 2.128780 2.704717 0.000000 11 H 2.198228 1.091608 2.127155 2.766900 1.754958 12 H 1.091401 2.197936 3.147573 4.248777 2.404983 13 H 1.090448 2.207326 3.215154 4.352157 2.960315 14 C 6.112684 5.818114 4.347136 4.110601 6.399665 15 C 6.539319 6.526773 5.146916 5.129508 7.107372 16 C 5.808802 6.082789 4.885290 5.169913 6.672946 17 C 4.425820 4.790313 3.727955 4.240944 5.412695 18 H 4.116223 4.794879 4.025619 4.760626 5.391869 19 H 6.473527 6.913882 5.815850 6.175570 7.479338 20 H 7.616358 7.601865 6.204943 6.114110 8.162312 21 H 6.955475 6.493283 4.993465 4.533572 7.038763 22 H 4.839615 4.160890 2.696026 2.235081 4.753109 11 12 13 14 15 11 H 0.000000 12 H 2.991231 0.000000 13 H 2.405548 1.754707 0.000000 14 C 6.280001 6.761312 6.768836 0.000000 15 C 7.117060 7.060378 7.196511 1.389161 0.000000 16 C 6.788657 6.206862 6.456623 2.396030 1.389436 17 C 5.534290 4.830432 5.088456 2.778529 2.416622 18 H 5.611878 4.348833 4.734219 3.855557 3.388267 19 H 7.668940 6.757965 7.091264 3.382141 2.149178 20 H 8.182248 8.117384 8.265271 2.151155 1.083277 21 H 6.849772 7.649854 7.593680 1.083365 2.149192 22 H 4.424746 5.634605 5.462503 2.139319 3.387351 16 17 18 19 20 16 C 0.000000 17 C 1.389346 0.000000 18 H 2.139637 1.077090 0.000000 19 H 1.083394 2.135729 2.449241 0.000000 20 H 2.151313 3.398190 4.281699 2.482981 0.000000 21 H 3.382334 3.861837 4.938890 4.284513 2.483271 22 H 3.854300 3.394728 4.291788 4.937644 4.281105 21 22 21 H 0.000000 22 H 2.449126 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6153447 0.6203069 0.4603314 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5949995073 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.71D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.008087 0.024508 0.012517 Rot= 0.999988 -0.004416 0.000464 -0.002273 Ang= -0.57 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890933222 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002059793 0.000655068 0.003444034 2 6 0.001867937 -0.001280962 -0.003243116 3 7 0.002423711 0.001467197 -0.003935709 4 6 -0.002265631 -0.000673885 0.003741185 5 8 -0.000048078 -0.000007544 -0.000173643 6 6 0.000023061 0.000030801 0.000002363 7 6 0.000006076 -0.000034211 0.000011896 8 6 -0.000017767 -0.000079892 -0.000018210 9 8 -0.000061196 -0.000006297 -0.000029370 10 1 -0.000005369 -0.000014747 -0.000005254 11 1 0.000000522 -0.000000980 -0.000013042 12 1 -0.000004548 0.000004647 0.000002559 13 1 -0.000004740 0.000001337 -0.000008671 14 6 -0.000006820 -0.000069292 0.000023782 15 6 0.000011360 0.000013217 0.000007983 16 6 0.000005572 0.000065063 -0.000010485 17 6 -0.000039564 -0.000112870 0.000130131 18 1 0.000101973 0.000071367 0.000025988 19 1 -0.000009240 0.000004860 0.000000770 20 1 0.000006000 -0.000002585 0.000000997 21 1 -0.000001723 0.000003082 -0.000019223 22 1 0.000078256 -0.000033373 0.000065035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935709 RMS 0.001068834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003835020 RMS 0.000549045 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 34 out of 61 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= -1.52D-04 DEPred=-1.60D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.8719D+00 5.2044D-01 Trust test= 9.48D-01 RLast= 1.73D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00412 0.00699 0.01781 0.01882 Eigenvalues --- 0.01953 0.02121 0.02240 0.02254 0.02302 Eigenvalues --- 0.02584 0.02764 0.02772 0.03513 0.03626 Eigenvalues --- 0.04780 0.05058 0.05520 0.08039 0.08572 Eigenvalues --- 0.08971 0.10381 0.14887 0.14982 0.15514 Eigenvalues --- 0.15876 0.15980 0.19231 0.20125 0.20808 Eigenvalues --- 0.21896 0.22183 0.23749 0.25485 0.26183 Eigenvalues --- 0.28688 0.29481 0.30076 0.31812 0.34562 Eigenvalues --- 0.34676 0.34730 0.34765 0.35577 0.35610 Eigenvalues --- 0.35644 0.35833 0.35994 0.36845 0.41013 Eigenvalues --- 0.42864 0.45855 0.46891 0.47088 0.48397 Eigenvalues --- 0.50651 0.73885 0.95636 1.001511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31062824D-06 EMin= 4.02868691D-04 Quartic linear search produced a step of -0.02953. Iteration 1 RMS(Cart)= 0.00362958 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64173 -0.00011 0.00009 -0.00017 -0.00008 2.64165 R2 2.62565 0.00000 0.00000 -0.00002 -0.00002 2.62563 R3 2.03548 0.00008 -0.00005 0.00020 0.00016 2.03564 R4 2.71915 -0.00019 0.00015 -0.00022 -0.00007 2.71908 R5 2.64261 -0.00014 0.00007 -0.00022 -0.00015 2.64245 R6 2.66883 -0.00014 0.00010 -0.00022 -0.00011 2.66872 R7 2.67273 -0.00009 0.00006 -0.00016 -0.00010 2.67263 R8 2.27729 0.00000 0.00001 0.00001 0.00002 2.27731 R9 2.86690 0.00005 -0.00002 0.00011 0.00009 2.86700 R10 2.87836 0.00017 -0.00006 0.00033 0.00027 2.87863 R11 2.06245 -0.00000 0.00001 -0.00011 -0.00010 2.06234 R12 2.06065 -0.00001 0.00000 0.00007 0.00007 2.06072 R13 2.86697 0.00003 -0.00003 0.00008 0.00005 2.86702 R14 2.06017 0.00000 0.00000 0.00007 0.00007 2.06023 R15 2.06284 -0.00001 0.00000 -0.00009 -0.00009 2.06275 R16 2.27609 0.00003 0.00002 0.00003 0.00004 2.27613 R17 2.62513 0.00008 -0.00001 0.00012 0.00011 2.62524 R18 2.04726 0.00000 0.00001 -0.00000 0.00000 2.04727 R19 2.62565 0.00007 -0.00002 0.00007 0.00006 2.62571 R20 2.04710 -0.00001 0.00000 -0.00001 -0.00001 2.04709 R21 2.62548 -0.00001 0.00000 0.00002 0.00003 2.62551 R22 2.04732 0.00001 0.00000 0.00001 0.00002 2.04734 R23 2.03541 0.00012 -0.00004 0.00021 0.00017 2.03558 A1 2.09289 -0.00007 0.00003 -0.00005 -0.00002 2.09287 A2 2.10000 -0.00004 0.00001 -0.00045 -0.00044 2.09955 A3 2.09029 0.00011 -0.00004 0.00051 0.00046 2.09075 A4 2.09386 0.00001 0.00012 -0.00022 -0.00009 2.09377 A5 2.08478 0.00020 -0.00012 0.00029 0.00018 2.08496 A6 2.10317 -0.00013 0.00003 -0.00004 -0.00000 2.10316 A7 2.17105 -0.00016 0.00009 -0.00006 0.00004 2.17108 A8 2.16302 0.00004 0.00017 -0.00013 0.00006 2.16308 A9 1.93949 0.00031 -0.00009 0.00044 0.00036 1.93986 A10 2.19616 -0.00006 0.00016 -0.00014 0.00002 2.19617 A11 1.90179 -0.00015 0.00004 -0.00022 -0.00018 1.90161 A12 2.18511 0.00021 -0.00019 0.00038 0.00019 2.18530 A13 1.83984 -0.00000 -0.00001 0.00011 0.00011 1.83994 A14 1.88623 -0.00000 -0.00004 0.00033 0.00029 1.88652 A15 1.89245 -0.00000 -0.00001 -0.00033 -0.00034 1.89211 A16 1.97898 0.00018 0.00016 0.00037 0.00053 1.97951 A17 1.99365 -0.00017 -0.00012 -0.00043 -0.00055 1.99311 A18 1.86876 -0.00000 0.00000 -0.00004 -0.00004 1.86872 A19 1.83947 0.00003 0.00003 0.00010 0.00013 1.83959 A20 1.99349 0.00019 0.00017 -0.00066 -0.00048 1.99300 A21 1.97917 -0.00019 -0.00014 0.00069 0.00055 1.97972 A22 1.89109 -0.00003 -0.00003 -0.00025 -0.00028 1.89081 A23 1.88748 -0.00000 -0.00004 0.00021 0.00017 1.88765 A24 1.86920 0.00000 0.00001 -0.00009 -0.00009 1.86911 A25 1.89950 -0.00016 0.00005 -0.00013 -0.00008 1.89942 A26 2.19763 0.00001 0.00015 -0.00021 -0.00006 2.19757 A27 2.18605 0.00015 -0.00020 0.00034 0.00014 2.18620 A28 2.10809 -0.00005 0.00006 -0.00020 -0.00014 2.10795 A29 2.07661 0.00004 -0.00006 0.00025 0.00018 2.07680 A30 2.09847 0.00001 0.00000 -0.00004 -0.00004 2.09843 A31 2.07965 0.00005 -0.00008 0.00022 0.00015 2.07980 A32 2.10184 -0.00003 0.00003 -0.00013 -0.00010 2.10174 A33 2.10169 -0.00002 0.00004 -0.00009 -0.00005 2.10164 A34 2.10906 -0.00006 0.00005 -0.00017 -0.00012 2.10895 A35 2.09800 0.00002 0.00001 -0.00000 0.00001 2.09800 A36 2.07612 0.00003 -0.00006 0.00017 0.00011 2.07623 A37 2.09170 -0.00006 0.00005 -0.00008 -0.00004 2.09167 A38 2.10036 -0.00002 0.00000 -0.00023 -0.00022 2.10014 A39 2.09100 0.00008 -0.00005 0.00032 0.00027 2.09127 D1 -3.10667 -0.00077 -0.00075 -0.00048 -0.00123 -3.10790 D2 -0.02113 0.00069 0.00060 0.00005 0.00065 -0.02048 D3 0.03277 -0.00086 -0.00080 -0.00055 -0.00135 0.03142 D4 3.11831 0.00059 0.00055 -0.00002 0.00054 3.11885 D5 0.01132 -0.00028 -0.00023 -0.00025 -0.00048 0.01084 D6 -3.13508 -0.00020 -0.00016 -0.00040 -0.00056 -3.13564 D7 -3.12813 -0.00018 -0.00018 -0.00018 -0.00036 -3.12849 D8 0.00865 -0.00010 -0.00011 -0.00033 -0.00044 0.00821 D9 -2.82743 0.00384 -0.00000 0.00000 -0.00000 -2.82743 D10 0.47618 0.00220 -0.00180 -0.00215 -0.00395 0.47223 D11 0.37081 0.00235 -0.00137 -0.00055 -0.00192 0.36890 D12 -2.60877 0.00072 -0.00316 -0.00270 -0.00586 -2.61463 D13 0.01957 -0.00068 -0.00062 0.00018 -0.00044 0.01913 D14 -3.13889 -0.00059 -0.00047 0.00079 0.00032 -3.13856 D15 3.10480 0.00079 0.00074 0.00071 0.00145 3.10626 D16 -0.05365 0.00088 0.00089 0.00132 0.00222 -0.05143 D17 0.12206 -0.00097 -0.00098 -0.00665 -0.00763 0.11443 D18 -3.03558 -0.00084 -0.00087 -0.00519 -0.00607 -3.04165 D19 3.11968 0.00046 0.00063 -0.00477 -0.00414 3.11554 D20 -0.03797 0.00060 0.00074 -0.00332 -0.00258 -0.04055 D21 3.08138 0.00081 0.00095 0.00166 0.00261 3.08399 D22 -0.05941 0.00089 0.00099 0.00204 0.00303 -0.05637 D23 0.08297 -0.00060 -0.00065 -0.00020 -0.00085 0.08212 D24 -3.05781 -0.00051 -0.00060 0.00017 -0.00043 -3.05824 D25 -0.02174 -0.00036 -0.00052 0.00538 0.00486 -0.01688 D26 2.09954 -0.00016 -0.00035 0.00605 0.00570 2.10524 D27 -2.16365 -0.00016 -0.00037 0.00600 0.00563 -2.15802 D28 3.10392 -0.00023 -0.00041 0.00682 0.00641 3.11034 D29 -1.05798 -0.00002 -0.00024 0.00749 0.00725 -1.05073 D30 0.96201 -0.00003 -0.00026 0.00744 0.00718 0.96919 D31 0.06766 0.00001 0.00013 -0.00529 -0.00515 0.06251 D32 2.14130 0.00010 0.00021 -0.00589 -0.00568 2.13562 D33 -1.99365 0.00009 0.00024 -0.00599 -0.00574 -1.99939 D34 -1.99226 -0.00008 0.00009 -0.00596 -0.00587 -1.99812 D35 0.08138 0.00000 0.00017 -0.00657 -0.00640 0.07499 D36 2.22962 0.00000 0.00020 -0.00666 -0.00646 2.22316 D37 2.14332 -0.00009 0.00005 -0.00586 -0.00581 2.13751 D38 -2.06623 -0.00000 0.00013 -0.00647 -0.00634 -2.07256 D39 0.08201 -0.00000 0.00016 -0.00656 -0.00640 0.07561 D40 -0.09264 0.00035 0.00029 0.00358 0.00387 -0.08877 D41 3.04815 0.00027 0.00024 0.00320 0.00345 3.05160 D42 -2.23340 0.00013 0.00009 0.00443 0.00452 -2.22889 D43 0.90739 0.00005 0.00004 0.00406 0.00410 0.91149 D44 2.02932 0.00015 0.00012 0.00456 0.00468 2.03399 D45 -1.11308 0.00007 0.00007 0.00418 0.00426 -1.10882 D46 0.00021 -0.00014 -0.00013 0.00022 0.00009 0.00030 D47 3.13965 0.00004 0.00003 -0.00005 -0.00002 3.13963 D48 -3.13650 -0.00022 -0.00020 0.00037 0.00017 -3.13634 D49 0.00293 -0.00004 -0.00004 0.00010 0.00005 0.00299 D50 -0.00179 0.00014 0.00011 0.00002 0.00013 -0.00166 D51 3.13706 0.00023 0.00020 -0.00015 0.00005 3.13711 D52 -3.14123 -0.00004 -0.00004 0.00028 0.00024 -3.14099 D53 -0.00238 0.00005 0.00005 0.00012 0.00016 -0.00221 D54 -0.00818 0.00027 0.00026 -0.00021 0.00005 -0.00813 D55 -3.13300 0.00017 0.00011 -0.00082 -0.00070 -3.13370 D56 3.13613 0.00018 0.00017 -0.00005 0.00013 3.13625 D57 0.01130 0.00009 0.00002 -0.00065 -0.00063 0.01067 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.020574 0.001800 NO RMS Displacement 0.003630 0.001200 NO Predicted change in Energy=-1.309161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745009 -1.189828 1.247738 2 6 0 -0.047475 0.002118 1.464146 3 7 0 1.190211 -0.012550 2.197822 4 6 0 1.783765 1.127051 2.783813 5 8 0 1.291532 2.225229 2.846895 6 6 0 3.140513 0.743131 3.343799 7 6 0 3.290653 -0.745374 3.056959 8 6 0 2.054519 -1.129943 2.265851 9 8 0 1.850306 -2.211821 1.777378 10 1 0 4.169843 -0.999729 2.464569 11 1 0 3.322390 -1.360066 3.958430 12 1 0 3.896348 1.357985 2.852165 13 1 0 3.160292 0.998262 4.403835 14 6 0 -1.919144 -1.180448 0.504894 15 6 0 -2.406215 0.001024 -0.039913 16 6 0 -1.703382 1.181825 0.165882 17 6 0 -0.528472 1.191223 0.907383 18 1 0 -0.000576 2.117214 1.062896 19 1 0 -2.065672 2.112187 -0.254756 20 1 0 -3.321291 0.001399 -0.619667 21 1 0 -2.450650 -2.111861 0.351096 22 1 0 -0.375284 -2.117027 1.652704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397899 0.000000 3 N 2.456363 1.438875 0.000000 4 C 3.757945 2.521990 1.412226 0.000000 5 O 4.285722 2.940604 2.332213 1.205101 0.000000 6 C 4.819448 3.774316 2.384952 1.517150 2.421210 7 C 4.444928 3.773446 2.384744 2.418945 3.586794 8 C 2.979512 2.518466 1.414293 2.331440 3.489547 9 O 2.839128 2.932783 2.334372 3.487894 4.598207 10 H 5.066812 4.448630 3.150220 3.212238 4.339493 11 H 4.890865 4.408286 3.075992 3.151640 4.267813 12 H 5.532425 4.395306 3.103177 2.126267 2.745398 13 H 5.477232 4.463613 3.125613 2.129762 2.724294 14 C 1.389423 2.412835 3.728012 4.922353 5.233740 15 C 2.415736 2.797472 4.235790 5.176611 5.191732 16 C 2.777342 2.412308 3.732049 4.360821 4.152834 17 C 2.414981 1.398325 2.463366 2.978514 2.853644 18 H 3.394830 2.153330 2.691083 2.669429 2.205417 19 H 3.860692 3.388235 4.596784 5.002156 4.572071 20 H 3.397566 3.880741 5.319031 6.237978 6.183899 21 H 2.136194 3.388664 4.590574 5.859943 6.248463 22 H 1.077215 2.152623 2.678945 4.057701 4.802036 6 7 8 9 10 6 C 0.000000 7 C 1.523308 0.000000 8 C 2.418628 1.517160 0.000000 9 O 3.584697 2.421238 1.204478 0.000000 10 H 2.206836 1.090228 2.128625 2.705855 0.000000 11 H 2.198701 1.091560 2.127270 2.765774 1.754891 12 H 1.091346 2.198391 3.150538 4.252642 2.404962 13 H 1.090486 2.207110 3.212938 4.349595 2.961742 14 C 6.112255 5.817586 4.346667 4.109951 6.399121 15 C 6.539604 6.527023 5.147211 5.130029 7.107635 16 C 5.809899 6.083815 4.886304 5.171311 6.673673 17 C 4.427003 4.791325 3.728953 4.242191 5.412879 18 H 4.117895 4.796133 4.026729 4.762016 5.391884 19 H 6.475205 6.915442 5.817288 6.177500 7.480668 20 H 7.616701 7.602175 6.205279 6.114703 8.162834 21 H 6.954736 6.492422 4.992694 4.532384 7.038078 22 H 4.837472 4.158420 2.693366 2.231094 4.750332 11 12 13 14 15 11 H 0.000000 12 H 2.990158 0.000000 13 H 2.405487 1.754668 0.000000 14 C 6.279557 6.765594 6.763815 0.000000 15 C 7.117318 7.065958 7.192175 1.389219 0.000000 16 C 6.789920 6.213222 6.453625 2.396209 1.389467 17 C 5.535982 4.836219 5.086196 2.778631 2.416581 18 H 5.614062 4.354760 4.733394 3.855754 3.388443 19 H 7.670638 6.765166 7.089006 3.382305 2.149218 20 H 8.182362 8.123316 8.260765 2.151144 1.083273 21 H 6.848799 7.653729 7.588165 1.083367 2.149220 22 H 4.422912 5.635712 5.456560 2.139661 3.387591 16 17 18 19 20 16 C 0.000000 17 C 1.389362 0.000000 18 H 2.139891 1.077180 0.000000 19 H 1.083404 2.135820 2.449664 0.000000 20 H 2.151307 3.398147 4.281920 2.482975 0.000000 21 H 3.382467 3.861942 4.939089 4.284606 2.483197 22 H 3.854466 3.394626 4.291512 4.937820 4.281397 21 22 21 H 0.000000 22 H 2.449767 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6154290 0.6204643 0.4602446 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.6151245367 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.70D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000011 -0.002884 -0.001647 Rot= 1.000000 0.000609 -0.000137 0.000310 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890934391 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002054304 0.000539120 0.003426626 2 6 0.001857933 -0.001230693 -0.003144777 3 7 0.002283524 0.001391733 -0.003838828 4 6 -0.002126409 -0.000690185 0.003513679 5 8 -0.000003367 -0.000018286 0.000009331 6 6 0.000014948 -0.000010050 -0.000000702 7 6 -0.000003448 0.000004723 0.000001802 8 6 0.000003522 -0.000004552 0.000011914 9 8 0.000023261 -0.000002087 0.000001925 10 1 -0.000000803 -0.000009403 -0.000002660 11 1 0.000000084 0.000003479 -0.000000344 12 1 -0.000003189 0.000002597 0.000000867 13 1 -0.000000816 -0.000000701 -0.000001477 14 6 0.000007573 -0.000011859 0.000014771 15 6 0.000007193 0.000016770 -0.000000560 16 6 -0.000007180 -0.000004613 -0.000011919 17 6 0.000002039 0.000015749 0.000014574 18 1 0.000009549 -0.000002909 0.000004626 19 1 -0.000001281 -0.000001875 0.000003503 20 1 -0.000002592 -0.000000647 0.000000152 21 1 -0.000000107 0.000003874 -0.000001476 22 1 -0.000006132 0.000009815 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838828 RMS 0.001032385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003819433 RMS 0.000544388 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 34 out of 61 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= -1.17D-06 DEPred=-1.31D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 1.8719D+00 8.8300D-02 Trust test= 8.93D-01 RLast= 2.94D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00043 0.00408 0.00739 0.01775 0.01882 Eigenvalues --- 0.01952 0.02149 0.02240 0.02253 0.02307 Eigenvalues --- 0.02583 0.02764 0.02774 0.03508 0.03633 Eigenvalues --- 0.04772 0.05058 0.05520 0.08043 0.08571 Eigenvalues --- 0.08965 0.10401 0.14870 0.14969 0.15442 Eigenvalues --- 0.15874 0.15977 0.19234 0.20114 0.20815 Eigenvalues --- 0.21864 0.22195 0.23776 0.25517 0.26260 Eigenvalues --- 0.28661 0.29443 0.30080 0.31815 0.34562 Eigenvalues --- 0.34676 0.34728 0.34765 0.35577 0.35610 Eigenvalues --- 0.35638 0.35847 0.35989 0.36651 0.41047 Eigenvalues --- 0.42863 0.45860 0.46917 0.47017 0.48443 Eigenvalues --- 0.50713 0.72255 0.95584 1.001871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.42349834D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64446 0.35554 Iteration 1 RMS(Cart)= 0.00114899 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00001 0.00003 -0.00001 0.00002 2.64167 R2 2.62563 -0.00001 0.00001 -0.00002 -0.00001 2.62562 R3 2.03564 -0.00001 -0.00006 0.00005 -0.00001 2.03563 R4 2.71908 -0.00000 0.00002 -0.00004 -0.00002 2.71906 R5 2.64245 -0.00002 0.00005 -0.00005 0.00000 2.64245 R6 2.66872 -0.00004 0.00004 -0.00004 -0.00000 2.66872 R7 2.67263 -0.00002 0.00004 -0.00001 0.00003 2.67265 R8 2.27731 -0.00001 -0.00001 -0.00001 -0.00001 2.27730 R9 2.86700 0.00003 -0.00003 0.00009 0.00006 2.86705 R10 2.87863 0.00004 -0.00010 0.00012 0.00002 2.87865 R11 2.06234 -0.00000 0.00004 -0.00001 0.00003 2.06237 R12 2.06072 -0.00000 -0.00003 -0.00002 -0.00005 2.06067 R13 2.86702 0.00000 -0.00002 -0.00001 -0.00003 2.86698 R14 2.06023 0.00000 -0.00002 -0.00001 -0.00003 2.06020 R15 2.06275 -0.00000 0.00003 -0.00000 0.00003 2.06278 R16 2.27613 -0.00000 -0.00002 0.00001 -0.00000 2.27613 R17 2.62524 0.00003 -0.00004 0.00006 0.00002 2.62527 R18 2.04727 -0.00000 -0.00000 -0.00001 -0.00001 2.04726 R19 2.62571 0.00001 -0.00002 0.00002 -0.00000 2.62571 R20 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R21 2.62551 0.00000 -0.00001 0.00002 0.00001 2.62552 R22 2.04734 -0.00000 -0.00001 -0.00000 -0.00001 2.04733 R23 2.03558 0.00000 -0.00006 0.00007 0.00001 2.03558 A1 2.09287 -0.00004 0.00001 -0.00003 -0.00003 2.09285 A2 2.09955 0.00002 0.00016 -0.00015 0.00000 2.09956 A3 2.09075 0.00002 -0.00017 0.00019 0.00002 2.09078 A4 2.09377 0.00005 0.00003 0.00006 0.00009 2.09386 A5 2.08496 0.00007 -0.00007 0.00010 0.00003 2.08499 A6 2.10316 -0.00006 0.00000 -0.00011 -0.00011 2.10306 A7 2.17108 -0.00004 -0.00001 -0.00012 -0.00014 2.17095 A8 2.16308 0.00009 -0.00002 0.00014 0.00012 2.16320 A9 1.93986 0.00014 -0.00013 0.00012 -0.00001 1.93985 A10 2.19617 0.00003 -0.00001 0.00002 0.00002 2.19619 A11 1.90161 -0.00007 0.00006 -0.00009 -0.00002 1.90159 A12 2.18530 0.00004 -0.00007 0.00007 0.00001 2.18531 A13 1.83994 0.00001 -0.00004 -0.00001 -0.00005 1.83990 A14 1.88652 -0.00001 -0.00010 -0.00004 -0.00015 1.88637 A15 1.89211 0.00001 0.00012 0.00002 0.00014 1.89225 A16 1.97951 0.00019 -0.00019 0.00000 -0.00018 1.97933 A17 1.99311 -0.00019 0.00019 -0.00001 0.00018 1.99329 A18 1.86872 -0.00000 0.00001 0.00004 0.00005 1.86877 A19 1.83959 0.00004 -0.00004 -0.00001 -0.00006 1.83954 A20 1.99300 0.00018 0.00017 0.00016 0.00033 1.99333 A21 1.97972 -0.00019 -0.00020 -0.00010 -0.00029 1.97943 A22 1.89081 -0.00003 0.00010 0.00002 0.00011 1.89093 A23 1.88765 -0.00000 -0.00006 -0.00006 -0.00012 1.88753 A24 1.86911 0.00000 0.00003 -0.00001 0.00002 1.86913 A25 1.89942 -0.00007 0.00003 -0.00007 -0.00004 1.89938 A26 2.19757 0.00006 0.00002 0.00003 0.00006 2.19762 A27 2.18620 0.00001 -0.00005 0.00004 -0.00001 2.18618 A28 2.10795 -0.00000 0.00005 -0.00005 -0.00000 2.10795 A29 2.07680 0.00000 -0.00007 0.00007 0.00001 2.07680 A30 2.09843 -0.00000 0.00001 -0.00002 -0.00000 2.09842 A31 2.07980 0.00002 -0.00005 0.00008 0.00003 2.07983 A32 2.10174 -0.00001 0.00003 -0.00005 -0.00002 2.10172 A33 2.10164 -0.00001 0.00002 -0.00003 -0.00001 2.10163 A34 2.10895 -0.00001 0.00004 -0.00006 -0.00002 2.10893 A35 2.09800 0.00000 -0.00000 0.00001 0.00001 2.09802 A36 2.07623 0.00000 -0.00004 0.00005 0.00001 2.07624 A37 2.09167 -0.00003 0.00001 -0.00002 -0.00001 2.09166 A38 2.10014 0.00001 0.00008 -0.00012 -0.00004 2.10010 A39 2.09127 0.00002 -0.00010 0.00014 0.00005 2.09132 D1 -3.10790 -0.00075 0.00044 -0.00057 -0.00013 -3.10804 D2 -0.02048 0.00067 -0.00023 0.00036 0.00013 -0.02035 D3 0.03142 -0.00084 0.00048 -0.00061 -0.00013 0.03129 D4 3.11885 0.00058 -0.00019 0.00032 0.00013 3.11898 D5 0.01084 -0.00026 0.00017 -0.00017 0.00000 0.01085 D6 -3.13564 -0.00018 0.00020 -0.00025 -0.00005 -3.13569 D7 -3.12849 -0.00018 0.00013 -0.00013 0.00000 -3.12849 D8 0.00821 -0.00009 0.00016 -0.00021 -0.00005 0.00816 D9 -2.82743 0.00382 0.00000 0.00000 0.00000 -2.82743 D10 0.47223 0.00223 0.00140 -0.00117 0.00023 0.47246 D11 0.36890 0.00238 0.00068 -0.00094 -0.00026 0.36863 D12 -2.61463 0.00079 0.00208 -0.00212 -0.00004 -2.61466 D13 0.01913 -0.00067 0.00016 -0.00035 -0.00019 0.01894 D14 -3.13856 -0.00058 -0.00011 -0.00000 -0.00012 -3.13868 D15 3.10626 0.00076 -0.00052 0.00059 0.00007 3.10633 D16 -0.05143 0.00085 -0.00079 0.00093 0.00015 -0.05129 D17 0.11443 -0.00089 0.00271 -0.00176 0.00096 0.11539 D18 -3.04165 -0.00081 0.00216 -0.00116 0.00100 -3.04065 D19 3.11554 0.00052 0.00147 -0.00070 0.00077 3.11630 D20 -0.04055 0.00060 0.00092 -0.00011 0.00081 -0.03974 D21 3.08399 0.00079 -0.00093 0.00151 0.00058 3.08457 D22 -0.05637 0.00088 -0.00108 0.00158 0.00050 -0.05587 D23 0.08212 -0.00060 0.00030 0.00049 0.00079 0.08291 D24 -3.05824 -0.00051 0.00015 0.00056 0.00071 -3.05753 D25 -0.01688 -0.00035 -0.00173 -0.00031 -0.00204 -0.01892 D26 2.10524 -0.00013 -0.00203 -0.00034 -0.00237 2.10288 D27 -2.15802 -0.00014 -0.00200 -0.00031 -0.00231 -2.16033 D28 3.11034 -0.00028 -0.00228 0.00028 -0.00200 3.10834 D29 -1.05073 -0.00006 -0.00258 0.00026 -0.00232 -1.05305 D30 0.96919 -0.00006 -0.00255 0.00029 -0.00227 0.96692 D31 0.06251 0.00000 0.00183 0.00058 0.00241 0.06492 D32 2.13562 0.00010 0.00202 0.00068 0.00270 2.13832 D33 -1.99939 0.00009 0.00204 0.00071 0.00275 -1.99664 D34 -1.99812 -0.00009 0.00209 0.00064 0.00272 -1.99540 D35 0.07499 0.00000 0.00227 0.00074 0.00301 0.07800 D36 2.22316 -0.00000 0.00230 0.00077 0.00307 2.22623 D37 2.13751 -0.00009 0.00207 0.00059 0.00266 2.14017 D38 -2.07256 0.00000 0.00225 0.00069 0.00295 -2.06962 D39 0.07561 -0.00001 0.00227 0.00073 0.00300 0.07861 D40 -0.08877 0.00035 -0.00137 -0.00066 -0.00203 -0.09080 D41 3.05160 0.00026 -0.00123 -0.00073 -0.00195 3.04965 D42 -2.22889 0.00013 -0.00161 -0.00085 -0.00246 -2.23134 D43 0.91149 0.00005 -0.00146 -0.00092 -0.00238 0.90911 D44 2.03399 0.00014 -0.00166 -0.00081 -0.00247 2.03152 D45 -1.10882 0.00006 -0.00151 -0.00088 -0.00240 -1.11121 D46 0.00030 -0.00014 -0.00003 -0.00004 -0.00007 0.00023 D47 3.13963 0.00004 0.00001 -0.00003 -0.00003 3.13960 D48 -3.13634 -0.00023 -0.00006 0.00004 -0.00002 -3.13635 D49 0.00299 -0.00004 -0.00002 0.00005 0.00003 0.00301 D50 -0.00166 0.00014 -0.00005 0.00005 0.00000 -0.00166 D51 3.13711 0.00023 -0.00002 0.00014 0.00012 3.13723 D52 -3.14099 -0.00005 -0.00009 0.00004 -0.00004 -3.14103 D53 -0.00221 0.00004 -0.00006 0.00013 0.00007 -0.00214 D54 -0.00813 0.00027 -0.00002 0.00014 0.00013 -0.00800 D55 -3.13370 0.00018 0.00025 -0.00019 0.00006 -3.13365 D56 3.13625 0.00018 -0.00004 0.00006 0.00001 3.13626 D57 0.01067 0.00009 0.00022 -0.00028 -0.00006 0.01062 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005532 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-7.684744D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744916 -1.190051 1.247321 2 6 0 -0.047434 0.001874 1.464096 3 7 0 1.190185 -0.012813 2.197868 4 6 0 1.783421 1.126839 2.784080 5 8 0 1.290569 2.224678 2.848092 6 6 0 3.140828 0.743432 3.342900 7 6 0 3.290352 -0.745464 3.057719 8 6 0 2.054849 -1.129964 2.265622 9 8 0 1.851323 -2.211613 1.776362 10 1 0 4.170093 -1.001344 2.466836 11 1 0 3.320316 -1.359048 3.960022 12 1 0 3.896070 1.357412 2.849238 13 1 0 3.162180 1.000086 4.402513 14 6 0 -1.919056 -1.180462 0.504498 15 6 0 -2.406167 0.001185 -0.039923 16 6 0 -1.703431 1.181968 0.166302 17 6 0 -0.528551 1.191177 0.907858 18 1 0 -0.000709 2.117131 1.063788 19 1 0 -2.065819 2.112467 -0.253939 20 1 0 -3.321241 0.001705 -0.619685 21 1 0 -2.450516 -2.111841 0.350360 22 1 0 -0.375144 -2.117355 1.651989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397911 0.000000 3 N 2.456429 1.438867 0.000000 4 C 3.757937 2.521891 1.412225 0.000000 5 O 4.285561 2.940503 2.332216 1.205094 0.000000 6 C 4.819628 3.774232 2.384956 1.517180 2.421236 7 C 4.445062 3.773455 2.384706 2.418933 3.586756 8 C 2.979804 2.518550 1.414306 2.331444 3.489558 9 O 2.839706 2.932970 2.334415 3.487889 4.598231 10 H 5.067558 4.449659 3.151094 3.213411 4.340994 11 H 4.890135 4.407210 3.074898 3.150321 4.266070 12 H 5.531225 4.394010 3.102195 2.126192 2.746050 13 H 5.478808 4.464566 3.126530 2.129875 2.723743 14 C 1.389418 2.412823 3.728040 4.922242 5.233460 15 C 2.415739 2.797444 4.235758 5.176363 5.191378 16 C 2.777378 2.412306 3.731994 4.360498 4.152503 17 C 2.415014 1.398326 2.463284 2.978181 2.853389 18 H 3.394847 2.153310 2.690916 2.668933 2.205155 19 H 3.860725 3.388234 4.596709 5.001767 4.571710 20 H 3.397565 3.880715 5.319001 6.237717 6.183516 21 H 2.136190 3.388657 4.590632 5.859886 6.248182 22 H 1.077210 2.152632 2.679055 4.057810 4.801927 6 7 8 9 10 6 C 0.000000 7 C 1.523318 0.000000 8 C 2.418572 1.517143 0.000000 9 O 3.584572 2.421213 1.204476 0.000000 10 H 2.207061 1.090212 2.128682 2.705218 0.000000 11 H 2.198517 1.091575 2.127177 2.766438 1.754901 12 H 1.091359 2.198282 3.149244 4.250881 2.405212 13 H 1.090462 2.207226 3.213970 4.350865 2.961158 14 C 6.112309 5.817739 4.346957 4.110556 6.400046 15 C 6.539386 6.527112 5.147397 5.130457 7.108874 16 C 5.809470 6.083844 4.886394 5.171554 6.675148 17 C 4.426539 4.791294 3.728964 4.242297 5.414316 18 H 4.117117 4.795966 4.026580 4.761913 5.393424 19 H 6.474619 6.915448 5.817341 6.177686 7.482315 20 H 7.616467 7.602283 6.205483 6.115165 8.164117 21 H 6.954926 6.492637 4.993058 4.533128 7.038831 22 H 4.837906 4.158607 2.693762 2.231929 4.750645 11 12 13 14 15 11 H 0.000000 12 H 2.990734 0.000000 13 H 2.405477 1.754692 0.000000 14 C 6.278819 6.764192 6.765225 0.000000 15 C 7.116348 7.064332 7.193019 1.389231 0.000000 16 C 6.788750 6.211549 6.453893 2.396236 1.389465 17 C 5.534721 4.834652 5.086317 2.778646 2.416570 18 H 5.612594 4.353147 4.732731 3.855773 3.388456 19 H 7.669378 6.763427 7.088859 3.382329 2.149221 20 H 8.181421 8.121634 8.261597 2.151146 1.083275 21 H 6.848274 7.652402 7.589887 1.083363 2.149225 22 H 4.422496 5.634773 5.458615 2.139666 3.387600 16 17 18 19 20 16 C 0.000000 17 C 1.389365 0.000000 18 H 2.139924 1.077183 0.000000 19 H 1.083400 2.135824 2.449716 0.000000 20 H 2.151303 3.398139 4.281944 2.482976 0.000000 21 H 3.382483 3.861953 4.939103 4.284618 2.483189 22 H 3.854497 3.394650 4.291510 4.937848 4.281403 21 22 21 H 0.000000 22 H 2.449783 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6154034 0.6204652 0.4602509 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.6145595092 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.70D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000048 0.000639 0.000013 Rot= 1.000000 -0.000142 0.000004 -0.000086 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890934456 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002033782 0.000558208 0.003424609 2 6 0.001842000 -0.001227853 -0.003126860 3 7 0.002284562 0.001395799 -0.003849771 4 6 -0.002101922 -0.000712226 0.003540395 5 8 0.000000876 -0.000007936 0.000004352 6 6 -0.000001407 -0.000014735 -0.000002293 7 6 -0.000000999 0.000011953 -0.000000263 8 6 0.000004908 -0.000005968 0.000003903 9 8 -0.000008260 0.000002306 0.000001063 10 1 0.000002003 0.000000885 -0.000000813 11 1 0.000000144 -0.000000797 0.000000139 12 1 0.000001100 0.000002676 0.000000132 13 1 0.000001452 0.000001862 0.000001805 14 6 0.000010199 -0.000007244 0.000006865 15 6 0.000003154 0.000011480 0.000001127 16 6 -0.000005289 -0.000006749 -0.000002063 17 6 0.000002906 0.000001976 -0.000002884 18 1 0.000000512 -0.000003642 -0.000000906 19 1 -0.000001431 -0.000000975 -0.000000171 20 1 -0.000001291 -0.000000949 0.000001118 21 1 -0.000002424 0.000002089 -0.000001155 22 1 0.000002992 -0.000000156 0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849771 RMS 0.001032082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003813578 RMS 0.000543418 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 34 out of 61 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= -6.45D-08 DEPred=-7.68D-08 R= 8.39D-01 Trust test= 8.39D-01 RLast= 1.18D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00052 0.00411 0.00737 0.01778 0.01882 Eigenvalues --- 0.02003 0.02133 0.02242 0.02259 0.02302 Eigenvalues --- 0.02583 0.02764 0.02776 0.03496 0.03629 Eigenvalues --- 0.04788 0.05064 0.05526 0.08027 0.08584 Eigenvalues --- 0.08978 0.10370 0.14759 0.14995 0.15355 Eigenvalues --- 0.15876 0.15973 0.19247 0.20091 0.20819 Eigenvalues --- 0.21835 0.22190 0.23787 0.25708 0.26316 Eigenvalues --- 0.28543 0.29487 0.30248 0.31841 0.34563 Eigenvalues --- 0.34673 0.34720 0.34758 0.35573 0.35610 Eigenvalues --- 0.35636 0.35763 0.35976 0.36611 0.41056 Eigenvalues --- 0.42860 0.45935 0.46902 0.46937 0.48406 Eigenvalues --- 0.50503 0.73986 0.95495 1.000811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.87086515D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70020 0.25565 0.04415 Iteration 1 RMS(Cart)= 0.00025722 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64167 -0.00001 -0.00000 0.00001 0.00001 2.64168 R2 2.62562 -0.00001 0.00000 -0.00001 -0.00001 2.62561 R3 2.03563 0.00000 -0.00000 0.00000 -0.00000 2.03563 R4 2.71906 -0.00000 0.00001 -0.00001 -0.00001 2.71906 R5 2.64245 -0.00002 0.00001 -0.00000 0.00000 2.64246 R6 2.66872 -0.00003 0.00001 0.00001 0.00002 2.66874 R7 2.67265 -0.00004 -0.00000 0.00000 -0.00000 2.67265 R8 2.27730 -0.00001 0.00000 -0.00001 -0.00001 2.27729 R9 2.86705 0.00002 -0.00002 0.00002 -0.00000 2.86705 R10 2.87865 0.00004 -0.00002 -0.00001 -0.00003 2.87862 R11 2.06237 0.00000 -0.00000 0.00000 0.00000 2.06237 R12 2.06067 0.00000 0.00001 0.00000 0.00001 2.06069 R13 2.86698 0.00001 0.00001 0.00000 0.00001 2.86699 R14 2.06020 0.00000 0.00001 0.00001 0.00001 2.06021 R15 2.06278 0.00000 -0.00000 -0.00000 -0.00001 2.06277 R16 2.27613 -0.00000 -0.00000 0.00000 -0.00000 2.27613 R17 2.62527 0.00002 -0.00001 0.00002 0.00000 2.62527 R18 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R19 2.62571 0.00001 -0.00000 -0.00001 -0.00001 2.62570 R20 2.04709 0.00000 -0.00000 0.00000 0.00000 2.04709 R21 2.62552 0.00000 -0.00000 0.00000 0.00000 2.62552 R22 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 R23 2.03558 -0.00000 -0.00001 0.00000 -0.00001 2.03558 A1 2.09285 -0.00003 0.00001 -0.00001 -0.00000 2.09285 A2 2.09956 0.00001 0.00002 -0.00003 -0.00001 2.09955 A3 2.09078 0.00002 -0.00003 0.00004 0.00001 2.09079 A4 2.09386 -0.00001 -0.00002 0.00002 -0.00000 2.09386 A5 2.08499 0.00007 -0.00002 0.00002 -0.00000 2.08499 A6 2.10306 0.00001 0.00003 -0.00003 -0.00000 2.10306 A7 2.17095 0.00003 0.00004 -0.00003 0.00001 2.17096 A8 2.16320 0.00001 -0.00004 0.00005 0.00001 2.16321 A9 1.93985 0.00014 -0.00001 0.00002 0.00001 1.93985 A10 2.19619 0.00004 -0.00001 0.00000 -0.00001 2.19619 A11 1.90159 -0.00007 0.00002 -0.00002 0.00000 1.90159 A12 2.18531 0.00003 -0.00001 0.00001 0.00000 2.18531 A13 1.83990 0.00000 0.00001 0.00001 0.00002 1.83991 A14 1.88637 -0.00001 0.00003 -0.00001 0.00002 1.88639 A15 1.89225 0.00001 -0.00003 -0.00001 -0.00004 1.89222 A16 1.97933 0.00018 0.00003 0.00002 0.00005 1.97938 A17 1.99329 -0.00018 -0.00003 -0.00000 -0.00003 1.99326 A18 1.86877 -0.00000 -0.00001 -0.00001 -0.00002 1.86874 A19 1.83954 0.00004 0.00001 0.00001 0.00002 1.83956 A20 1.99333 0.00017 -0.00008 0.00002 -0.00006 1.99328 A21 1.97943 -0.00019 0.00006 -0.00001 0.00005 1.97948 A22 1.89093 -0.00002 -0.00002 -0.00002 -0.00004 1.89089 A23 1.88753 -0.00001 0.00003 -0.00000 0.00003 1.88756 A24 1.86913 0.00001 -0.00000 -0.00000 -0.00001 1.86913 A25 1.89938 -0.00007 0.00002 -0.00000 0.00002 1.89939 A26 2.19762 0.00003 -0.00001 -0.00000 -0.00002 2.19761 A27 2.18618 0.00004 -0.00000 0.00000 0.00000 2.18619 A28 2.10795 -0.00000 0.00001 -0.00001 0.00000 2.10795 A29 2.07680 0.00000 -0.00001 0.00003 0.00002 2.07682 A30 2.09842 -0.00000 0.00000 -0.00002 -0.00002 2.09841 A31 2.07983 0.00002 -0.00001 0.00002 0.00000 2.07983 A32 2.10172 -0.00001 0.00001 -0.00002 -0.00001 2.10172 A33 2.10163 -0.00001 0.00000 -0.00000 0.00000 2.10164 A34 2.10893 -0.00000 0.00001 -0.00001 -0.00000 2.10893 A35 2.09802 0.00000 -0.00000 -0.00000 -0.00001 2.09801 A36 2.07624 0.00000 -0.00001 0.00002 0.00001 2.07625 A37 2.09166 -0.00003 0.00000 -0.00001 -0.00000 2.09166 A38 2.10010 0.00002 0.00002 -0.00003 -0.00001 2.10009 A39 2.09132 0.00002 -0.00003 0.00004 0.00001 2.09133 D1 -3.10804 -0.00075 0.00009 -0.00004 0.00005 -3.10798 D2 -0.02035 0.00066 -0.00007 0.00001 -0.00006 -0.02041 D3 0.03129 -0.00084 0.00010 -0.00002 0.00008 0.03137 D4 3.11898 0.00057 -0.00006 0.00003 -0.00003 3.11895 D5 0.01085 -0.00026 0.00002 -0.00001 0.00001 0.01086 D6 -3.13569 -0.00018 0.00004 -0.00001 0.00003 -3.13566 D7 -3.12849 -0.00018 0.00002 -0.00003 -0.00002 -3.12851 D8 0.00816 -0.00009 0.00003 -0.00003 0.00000 0.00816 D9 -2.82743 0.00381 -0.00000 0.00000 0.00000 -2.82743 D10 0.47246 0.00222 0.00011 -0.00034 -0.00024 0.47222 D11 0.36863 0.00238 0.00016 -0.00005 0.00011 0.36874 D12 -2.61466 0.00079 0.00027 -0.00040 -0.00013 -2.61479 D13 0.01894 -0.00066 0.00008 -0.00002 0.00006 0.01900 D14 -3.13868 -0.00057 0.00002 0.00003 0.00005 -3.13863 D15 3.10633 0.00076 -0.00009 0.00004 -0.00005 3.10628 D16 -0.05129 0.00085 -0.00014 0.00008 -0.00006 -0.05134 D17 0.11539 -0.00089 0.00005 -0.00001 0.00004 0.11543 D18 -3.04065 -0.00081 -0.00003 -0.00002 -0.00005 -3.04070 D19 3.11630 0.00052 -0.00005 0.00030 0.00025 3.11656 D20 -0.03974 0.00059 -0.00013 0.00029 0.00016 -0.03958 D21 3.08457 0.00080 -0.00029 0.00001 -0.00028 3.08429 D22 -0.05587 0.00089 -0.00028 0.00002 -0.00026 -0.05614 D23 0.08291 -0.00060 -0.00020 -0.00029 -0.00049 0.08242 D24 -3.05753 -0.00051 -0.00020 -0.00028 -0.00048 -3.05800 D25 -0.01892 -0.00035 0.00040 -0.00017 0.00023 -0.01869 D26 2.10288 -0.00014 0.00046 -0.00015 0.00031 2.10319 D27 -2.16033 -0.00014 0.00044 -0.00016 0.00028 -2.16005 D28 3.10834 -0.00027 0.00032 -0.00018 0.00014 3.10847 D29 -1.05305 -0.00006 0.00038 -0.00016 0.00022 -1.05283 D30 0.96692 -0.00006 0.00036 -0.00018 0.00019 0.96711 D31 0.06492 0.00000 -0.00050 -0.00000 -0.00050 0.06443 D32 2.13832 0.00010 -0.00056 -0.00000 -0.00056 2.13776 D33 -1.99664 0.00009 -0.00057 -0.00000 -0.00057 -1.99721 D34 -1.99540 -0.00009 -0.00056 -0.00000 -0.00056 -1.99596 D35 0.07800 0.00000 -0.00062 -0.00000 -0.00063 0.07737 D36 2.22623 -0.00000 -0.00063 -0.00000 -0.00064 2.22559 D37 2.14017 -0.00009 -0.00054 -0.00001 -0.00055 2.13962 D38 -2.06962 0.00000 -0.00060 -0.00001 -0.00061 -2.07023 D39 0.07861 -0.00000 -0.00062 -0.00001 -0.00063 0.07799 D40 -0.09080 0.00035 0.00044 0.00017 0.00061 -0.09020 D41 3.04965 0.00027 0.00043 0.00016 0.00059 3.05024 D42 -2.23134 0.00014 0.00054 0.00015 0.00069 -2.23066 D43 0.90911 0.00005 0.00053 0.00014 0.00067 0.90978 D44 2.03152 0.00015 0.00054 0.00016 0.00070 2.03222 D45 -1.11121 0.00006 0.00053 0.00015 0.00068 -1.11053 D46 0.00023 -0.00014 0.00002 0.00001 0.00003 0.00026 D47 3.13960 0.00004 0.00001 0.00001 0.00002 3.13962 D48 -3.13635 -0.00022 -0.00000 0.00001 0.00001 -3.13634 D49 0.00301 -0.00004 -0.00001 0.00002 0.00001 0.00302 D50 -0.00166 0.00014 -0.00001 -0.00002 -0.00002 -0.00168 D51 3.13723 0.00022 -0.00004 0.00002 -0.00002 3.13721 D52 -3.14103 -0.00004 0.00000 -0.00002 -0.00002 -3.14104 D53 -0.00214 0.00004 -0.00003 0.00002 -0.00001 -0.00215 D54 -0.00800 0.00027 -0.00004 0.00002 -0.00002 -0.00802 D55 -3.13365 0.00018 0.00001 -0.00003 -0.00001 -3.13366 D56 3.13626 0.00018 -0.00001 -0.00002 -0.00003 3.13624 D57 0.01062 0.00009 0.00005 -0.00006 -0.00001 0.01060 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001244 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-9.040266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0772 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4389 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3983 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4122 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4143 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2051 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5172 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5233 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0905 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5171 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0916 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2045 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3892 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3895 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0834 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.9113 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2958 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.7927 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9694 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.4614 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 120.4963 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.3861 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.942 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.1451 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.8325 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.953 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 125.2089 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4183 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.0812 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4181 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.4071 -DE/DX = 0.0002 ! ! A17 A(7,6,13) 114.2072 -DE/DX = -0.0002 ! ! A18 A(12,6,13) 107.0724 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3977 -DE/DX = 0.0 ! ! A20 A(6,7,10) 114.2096 -DE/DX = 0.0002 ! ! A21 A(6,7,11) 113.4127 -DE/DX = -0.0002 ! ! A22 A(8,7,10) 108.3421 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.1476 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0934 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.8263 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 125.9145 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.2592 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.7764 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.9921 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2309 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.1652 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.4199 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.4147 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.8326 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2075 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.9597 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.8432 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.3267 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.8237 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.0773 -DE/DX = -0.0008 ! ! D2 D(14,1,2,17) -1.166 -DE/DX = 0.0007 ! ! D3 D(22,1,2,3) 1.7928 -DE/DX = -0.0008 ! ! D4 D(22,1,2,17) 178.7041 -DE/DX = 0.0006 ! ! D5 D(2,1,14,15) 0.6214 -DE/DX = -0.0003 ! ! D6 D(2,1,14,21) -179.6619 -DE/DX = -0.0002 ! ! D7 D(22,1,14,15) -179.2494 -DE/DX = -0.0002 ! ! D8 D(22,1,14,21) 0.4673 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -161.9999 -DE/DX = 0.0038 ! ! D10 D(1,2,3,8) 27.0698 -DE/DX = 0.0022 ! ! D11 D(17,2,3,4) 21.1211 -DE/DX = 0.0024 ! ! D12 D(17,2,3,8) -149.8091 -DE/DX = 0.0008 ! ! D13 D(1,2,17,16) 1.085 -DE/DX = -0.0007 ! ! D14 D(1,2,17,18) -179.8332 -DE/DX = -0.0006 ! ! D15 D(3,2,17,16) 177.9797 -DE/DX = 0.0008 ! ! D16 D(3,2,17,18) -2.9385 -DE/DX = 0.0008 ! ! D17 D(2,3,4,5) 6.6114 -DE/DX = -0.0009 ! ! D18 D(2,3,4,6) -174.2163 -DE/DX = -0.0008 ! ! D19 D(8,3,4,5) 178.551 -DE/DX = 0.0005 ! ! D20 D(8,3,4,6) -2.2767 -DE/DX = 0.0006 ! ! D21 D(2,3,8,7) 176.7328 -DE/DX = 0.0008 ! ! D22 D(2,3,8,9) -3.2012 -DE/DX = 0.0009 ! ! D23 D(4,3,8,7) 4.7506 -DE/DX = -0.0006 ! ! D24 D(4,3,8,9) -175.1834 -DE/DX = -0.0005 ! ! D25 D(3,4,6,7) -1.0841 -DE/DX = -0.0003 ! ! D26 D(3,4,6,12) 120.486 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -123.7779 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 178.0945 -DE/DX = -0.0003 ! ! D29 D(5,4,6,12) -60.3354 -DE/DX = -0.0001 ! ! D30 D(5,4,6,13) 55.4007 -DE/DX = -0.0001 ! ! D31 D(4,6,7,8) 3.7197 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 122.5167 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -114.3988 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -114.3281 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 4.469 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 127.5534 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 122.6227 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -118.5803 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 4.5042 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -5.2027 -DE/DX = 0.0004 ! ! D41 D(6,7,8,9) 174.7319 -DE/DX = 0.0003 ! ! D42 D(10,7,8,3) -127.8465 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 52.0881 -DE/DX = 0.0001 ! ! D44 D(11,7,8,3) 116.3975 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -63.6679 -DE/DX = 0.0001 ! ! D46 D(1,14,15,16) 0.0133 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.8859 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.6999 -DE/DX = -0.0002 ! ! D49 D(21,14,15,20) 0.1727 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.095 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.75 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) -179.9675 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1225 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.4584 -DE/DX = 0.0003 ! ! D55 D(15,16,17,18) -179.5448 -DE/DX = 0.0002 ! ! D56 D(19,16,17,2) 179.6947 -DE/DX = 0.0002 ! ! D57 D(19,16,17,18) 0.6082 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01731525 RMS(Int)= 0.00735033 Iteration 2 RMS(Cart)= 0.00016017 RMS(Int)= 0.00734961 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00734961 Iteration 1 RMS(Cart)= 0.01015074 RMS(Int)= 0.00430877 Iteration 2 RMS(Cart)= 0.00595154 RMS(Int)= 0.00480302 Iteration 3 RMS(Cart)= 0.00348948 RMS(Int)= 0.00546783 Iteration 4 RMS(Cart)= 0.00204597 RMS(Int)= 0.00594475 Iteration 5 RMS(Cart)= 0.00119962 RMS(Int)= 0.00624711 Iteration 6 RMS(Cart)= 0.00070339 RMS(Int)= 0.00643101 Iteration 7 RMS(Cart)= 0.00041243 RMS(Int)= 0.00654090 Iteration 8 RMS(Cart)= 0.00024183 RMS(Int)= 0.00660601 Iteration 9 RMS(Cart)= 0.00014180 RMS(Int)= 0.00664441 Iteration 10 RMS(Cart)= 0.00008314 RMS(Int)= 0.00666700 Iteration 11 RMS(Cart)= 0.00004875 RMS(Int)= 0.00668028 Iteration 12 RMS(Cart)= 0.00002858 RMS(Int)= 0.00668807 Iteration 13 RMS(Cart)= 0.00001676 RMS(Int)= 0.00669264 Iteration 14 RMS(Cart)= 0.00000983 RMS(Int)= 0.00669532 Iteration 15 RMS(Cart)= 0.00000576 RMS(Int)= 0.00669689 Iteration 16 RMS(Cart)= 0.00000338 RMS(Int)= 0.00669781 Iteration 17 RMS(Cart)= 0.00000198 RMS(Int)= 0.00669835 Iteration 18 RMS(Cart)= 0.00000116 RMS(Int)= 0.00669867 Iteration 19 RMS(Cart)= 0.00000068 RMS(Int)= 0.00669886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753149 -1.182900 1.265563 2 6 0 -0.027293 0.000501 1.429315 3 7 0 1.209989 -0.010989 2.163707 4 6 0 1.769527 1.117295 2.802088 5 8 0 1.255786 2.203457 2.895299 6 6 0 3.123655 0.737195 3.371716 7 6 0 3.299679 -0.741113 3.046162 8 6 0 2.082754 -1.121607 2.223782 9 8 0 1.899320 -2.194075 1.707020 10 1 0 4.192197 -0.972393 2.464290 11 1 0 3.321885 -1.375772 3.934028 12 1 0 3.876686 1.380152 2.912590 13 1 0 3.122543 0.957703 4.439734 14 6 0 -1.939828 -1.172714 0.542923 15 6 0 -2.415683 0.002227 -0.025833 16 6 0 -1.691282 1.176628 0.139086 17 6 0 -0.503558 1.185385 0.859940 18 1 0 0.038987 2.107169 0.987871 19 1 0 -2.047774 2.102656 -0.295845 20 1 0 -3.341256 0.003329 -0.588713 21 1 0 -2.491308 -2.097902 0.425742 22 1 0 -0.394677 -2.104231 1.693451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397898 0.000000 3 N 2.456410 1.438864 0.000000 4 C 3.743755 2.521963 1.411962 0.000000 5 O 4.261369 2.940818 2.332615 1.205142 0.000000 6 C 4.811679 3.774138 2.383524 1.517437 2.421948 7 C 4.448722 3.772656 2.382984 2.419631 3.587583 8 C 2.994042 2.518453 1.413790 2.333501 3.491541 9 O 2.872795 2.933449 2.334439 3.490156 4.600481 10 H 5.092907 4.452167 3.147731 3.217177 4.346757 11 H 4.874814 4.402807 3.075187 3.147456 4.261291 12 H 5.542320 4.398250 3.099576 2.126364 2.747226 13 H 5.447801 4.460978 3.126744 2.130259 2.724328 14 C 1.389431 2.412450 3.727988 4.909917 5.210004 15 C 2.415833 2.796759 4.235535 5.172668 5.182480 16 C 2.777843 2.411809 3.731875 4.367185 4.163687 17 C 2.415698 1.398201 2.463202 2.990568 2.876534 18 H 3.395459 2.153442 2.690804 2.695553 2.264542 19 H 3.861207 3.387857 4.596728 5.013973 4.594243 20 H 3.397613 3.880051 5.318820 6.233664 6.173467 21 H 2.136288 3.388484 4.590788 5.842879 6.216197 22 H 1.077238 2.152820 2.679133 4.036221 4.767036 6 7 8 9 10 6 C 0.000000 7 C 1.523931 0.000000 8 C 2.419995 1.517231 0.000000 9 O 3.586440 2.421859 1.204524 0.000000 10 H 2.210858 1.090254 2.128346 2.706150 0.000000 11 H 2.195477 1.091600 2.127201 2.766383 1.755074 12 H 1.091442 2.202395 3.154591 4.258928 2.415571 13 H 1.090544 2.204404 3.211718 4.347149 2.961724 14 C 6.106446 5.822793 4.359939 4.139729 6.429114 15 C 6.539708 6.531085 5.153611 5.142545 7.128441 16 C 5.816066 6.085927 4.885815 5.168411 6.681331 17 C 4.434701 4.791198 3.724418 4.232271 5.411105 18 H 4.132157 4.793890 4.016149 4.741171 5.377049 19 H 6.485304 6.917462 5.814263 6.168704 7.484083 20 H 7.616997 7.607137 6.212527 6.128834 8.186927 21 H 6.945816 6.499462 5.010803 4.574772 7.077548 22 H 4.823788 4.163674 2.717437 2.295796 4.786926 11 12 13 14 15 11 H 0.000000 12 H 2.991029 0.000000 13 H 2.395951 1.754811 0.000000 14 C 6.263102 6.779696 6.734346 0.000000 15 C 7.106269 7.080036 7.178173 1.389392 0.000000 16 C 6.785880 6.223827 6.458824 2.396720 1.389666 17 C 5.535663 4.841266 5.100527 2.779208 2.416748 18 H 5.620332 4.354427 4.769166 3.856335 3.388772 19 H 7.669715 6.776083 7.104140 3.382785 2.149433 20 H 8.170346 8.139623 8.244805 2.151204 1.083292 21 H 6.828086 7.670243 7.547462 1.083437 2.149461 22 H 4.400417 5.645508 5.411870 2.139844 3.387856 16 17 18 19 20 16 C 0.000000 17 C 1.389386 0.000000 18 H 2.140134 1.077222 0.000000 19 H 1.083411 2.135843 2.450004 0.000000 20 H 2.151450 3.398291 4.282266 2.483151 0.000000 21 H 3.383011 3.862596 4.939737 4.285102 2.483285 22 H 3.855032 3.395315 4.292061 4.938413 4.281636 21 22 21 H 0.000000 22 H 2.450100 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6150036 0.6176876 0.4613864 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2278053586 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.77D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004385 0.027341 -0.011089 Rot= 0.999981 -0.005277 -0.000364 -0.003225 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.891748683 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826440 0.001308395 0.002214315 2 6 0.000011008 -0.000648029 -0.000245163 3 7 0.001456029 0.001008327 -0.003518754 4 6 -0.001758236 -0.000409086 0.003006069 5 8 -0.000512711 -0.000554416 -0.000659192 6 6 -0.000081882 -0.000178095 0.000154502 7 6 0.000007615 0.000001528 0.000192194 8 6 0.000425364 0.000186085 -0.000470009 9 8 -0.001047656 0.000477846 -0.000193338 10 1 0.000082792 0.000307846 0.000071026 11 1 0.000068980 -0.000239239 -0.000170160 12 1 0.000104634 -0.000313727 -0.000091832 13 1 -0.000044193 0.000272315 -0.000103606 14 6 0.000072893 -0.000399710 -0.000051014 15 6 0.000204325 0.000148400 0.000308614 16 6 -0.000050571 0.000218945 -0.000160517 17 6 0.001027750 -0.001101518 -0.000499491 18 1 0.000396044 0.000297748 0.000084200 19 1 -0.000052122 -0.000032355 0.000009055 20 1 0.000061860 0.000000743 -0.000007902 21 1 -0.000017894 0.000069028 -0.000012257 22 1 0.000472414 -0.000421030 0.000143261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003518754 RMS 0.000802520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002614579 RMS 0.000563653 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00052 0.00409 0.00736 0.01778 0.01882 Eigenvalues --- 0.02002 0.02134 0.02242 0.02259 0.02302 Eigenvalues --- 0.02583 0.02764 0.02776 0.03494 0.03630 Eigenvalues --- 0.04783 0.05065 0.05525 0.08027 0.08587 Eigenvalues --- 0.08983 0.10371 0.14758 0.14994 0.15357 Eigenvalues --- 0.15877 0.15973 0.19269 0.20093 0.20842 Eigenvalues --- 0.21844 0.22197 0.23791 0.25718 0.26320 Eigenvalues --- 0.28547 0.29486 0.30253 0.31846 0.34563 Eigenvalues --- 0.34673 0.34720 0.34758 0.35573 0.35610 Eigenvalues --- 0.35636 0.35763 0.35977 0.36610 0.41057 Eigenvalues --- 0.42865 0.45934 0.46903 0.46933 0.48407 Eigenvalues --- 0.50490 0.74127 0.95496 1.000801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99940942D-04 EMin= 5.21101124D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02774888 RMS(Int)= 0.00028742 Iteration 2 RMS(Cart)= 0.00047634 RMS(Int)= 0.00004274 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004274 Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000642 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000699 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000734 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 -0.00097 0.00000 -0.00294 -0.00292 2.63872 R2 2.62564 -0.00017 0.00000 0.00016 0.00016 2.62580 R3 2.03569 0.00057 0.00000 0.00166 0.00166 2.03734 R4 2.71906 -0.00203 0.00000 -0.00441 -0.00441 2.71465 R5 2.64222 -0.00106 0.00000 -0.00245 -0.00243 2.63978 R6 2.66822 -0.00103 0.00000 -0.00340 -0.00339 2.66483 R7 2.67168 -0.00122 0.00000 -0.00260 -0.00257 2.66910 R8 2.27739 -0.00033 0.00000 -0.00019 -0.00019 2.27720 R9 2.86754 0.00020 0.00000 0.00061 0.00059 2.86813 R10 2.87981 0.00033 0.00000 0.00220 0.00217 2.88199 R11 2.06253 -0.00007 0.00000 -0.00039 -0.00039 2.06213 R12 2.06083 -0.00005 0.00000 -0.00011 -0.00011 2.06072 R13 2.86715 0.00019 0.00000 0.00090 0.00091 2.86806 R14 2.06028 -0.00004 0.00000 -0.00003 -0.00003 2.06025 R15 2.06283 0.00000 0.00000 -0.00019 -0.00019 2.06263 R16 2.27622 -0.00018 0.00000 -0.00036 -0.00036 2.27586 R17 2.62557 0.00023 0.00000 0.00023 0.00021 2.62578 R18 2.04740 -0.00005 0.00000 -0.00022 -0.00022 2.04718 R19 2.62609 0.00008 0.00000 0.00065 0.00063 2.62672 R20 2.04713 -0.00005 0.00000 -0.00005 -0.00005 2.04708 R21 2.62556 -0.00006 0.00000 -0.00017 -0.00017 2.62539 R22 2.04735 -0.00001 0.00000 -0.00012 -0.00012 2.04723 R23 2.03566 0.00046 0.00000 0.00152 0.00152 2.03718 A1 2.09231 -0.00029 0.00000 -0.00105 -0.00102 2.09129 A2 2.09985 -0.00008 0.00000 -0.00085 -0.00086 2.09899 A3 2.09101 0.00038 0.00000 0.00190 0.00189 2.09290 A4 2.09385 -0.00057 0.00000 -0.00266 -0.00287 2.09098 A5 2.08613 0.00099 0.00000 0.00363 0.00349 2.08963 A6 2.10310 -0.00041 0.00000 -0.00144 -0.00165 2.10145 A7 2.17141 -0.00018 0.00000 -0.00226 -0.00244 2.16897 A8 2.16373 -0.00062 0.00000 -0.00399 -0.00416 2.15957 A9 1.94323 0.00088 0.00000 0.00322 0.00309 1.94632 A10 2.19720 -0.00087 0.00000 -0.00435 -0.00435 2.19285 A11 1.89990 -0.00035 0.00000 -0.00140 -0.00141 1.89849 A12 2.18602 0.00123 0.00000 0.00576 0.00576 2.19178 A13 1.83990 -0.00007 0.00000 0.00019 0.00014 1.84004 A14 1.88622 0.00019 0.00000 0.00140 0.00142 1.88764 A15 1.89239 -0.00012 0.00000 0.00023 0.00024 1.89263 A16 1.98438 -0.00017 0.00000 -0.00516 -0.00515 1.97924 A17 1.98830 0.00018 0.00000 0.00323 0.00324 1.99154 A18 1.86875 -0.00000 0.00000 0.00026 0.00026 1.86901 A19 1.84048 -0.00028 0.00000 -0.00079 -0.00082 1.83966 A20 1.99803 -0.00006 0.00000 -0.00635 -0.00633 1.99170 A21 1.97424 0.00017 0.00000 0.00533 0.00534 1.97958 A22 1.89033 0.00027 0.00000 0.00113 0.00112 1.89145 A23 1.88744 -0.00003 0.00000 0.00117 0.00117 1.88860 A24 1.86932 -0.00006 0.00000 -0.00024 -0.00024 1.86908 A25 1.89775 -0.00016 0.00000 -0.00133 -0.00131 1.89645 A26 2.19839 -0.00122 0.00000 -0.00448 -0.00449 2.19390 A27 2.18704 0.00138 0.00000 0.00582 0.00580 2.19284 A28 2.10786 -0.00033 0.00000 -0.00189 -0.00190 2.10596 A29 2.07685 0.00022 0.00000 0.00166 0.00166 2.07851 A30 2.09847 0.00011 0.00000 0.00023 0.00023 2.09871 A31 2.08007 0.00026 0.00000 0.00231 0.00228 2.08235 A32 2.10156 -0.00012 0.00000 -0.00095 -0.00094 2.10062 A33 2.10156 -0.00014 0.00000 -0.00135 -0.00134 2.10022 A34 2.10891 -0.00032 0.00000 -0.00179 -0.00180 2.10711 A35 2.09805 0.00011 0.00000 -0.00009 -0.00009 2.09796 A36 2.07622 0.00022 0.00000 0.00188 0.00189 2.07811 A37 2.09108 -0.00030 0.00000 -0.00121 -0.00119 2.08989 A38 2.10045 -0.00003 0.00000 -0.00044 -0.00046 2.09999 A39 2.09158 0.00033 0.00000 0.00161 0.00160 2.09318 D1 -3.12864 -0.00022 0.00000 0.01941 0.01943 -3.10920 D2 -0.00217 0.00016 0.00000 -0.01622 -0.01625 -0.01842 D3 0.00828 -0.00035 0.00000 0.01983 0.01985 0.02813 D4 3.13474 0.00004 0.00000 -0.01580 -0.01583 3.11891 D5 0.00359 -0.00012 0.00000 0.00534 0.00534 0.00893 D6 -3.14059 -0.00007 0.00000 0.00358 0.00358 -3.13701 D7 -3.13335 0.00000 0.00000 0.00493 0.00493 -3.12842 D8 0.00566 0.00005 0.00000 0.00317 0.00317 0.00883 D9 -2.72272 0.00261 0.00000 0.00000 0.00001 -2.72271 D10 0.53335 0.00161 0.00000 0.03572 0.03568 0.56904 D11 0.43415 0.00221 0.00000 0.03594 0.03589 0.47005 D12 -2.59296 0.00120 0.00000 0.07166 0.07157 -2.52139 D13 0.00075 -0.00013 0.00000 0.01747 0.01751 0.01826 D14 3.12871 -0.00011 0.00000 0.01396 0.01401 -3.14047 D15 3.12714 0.00026 0.00000 -0.01836 -0.01840 3.10873 D16 -0.02809 0.00028 0.00000 -0.02187 -0.02191 -0.05000 D17 0.09093 -0.00072 0.00000 0.01188 0.01193 0.10285 D18 -3.06296 -0.00054 0.00000 0.01251 0.01256 -3.05040 D19 3.13064 0.00010 0.00000 -0.02028 -0.02032 3.11032 D20 -0.02324 0.00028 0.00000 -0.01965 -0.01969 -0.04293 D21 3.10632 0.00057 0.00000 -0.01850 -0.01852 3.08780 D22 -0.03177 0.00058 0.00000 -0.02079 -0.02079 -0.05256 D23 0.06607 -0.00027 0.00000 0.01338 0.01341 0.07948 D24 -3.07202 -0.00026 0.00000 0.01109 0.01113 -3.06088 D25 -0.02829 -0.00017 0.00000 0.01760 0.01760 -0.01069 D26 2.09937 -0.00031 0.00000 0.01238 0.01237 2.11174 D27 -2.16387 -0.00028 0.00000 0.01355 0.01355 -2.15032 D28 3.10110 -0.00001 0.00000 0.01814 0.01814 3.11925 D29 -1.05441 -0.00015 0.00000 0.01291 0.01291 -1.04150 D30 0.96553 -0.00012 0.00000 0.01409 0.01409 0.97962 D31 0.06446 -0.00001 0.00000 -0.00946 -0.00946 0.05500 D32 2.14040 0.00009 0.00000 -0.01220 -0.01220 2.12820 D33 -1.99477 0.00011 0.00000 -0.01326 -0.01326 -2.00803 D34 -1.99844 -0.00010 0.00000 -0.00847 -0.00847 -2.00691 D35 0.07750 0.00000 0.00000 -0.01121 -0.01120 0.06630 D36 2.22552 0.00002 0.00000 -0.01227 -0.01227 2.21325 D37 2.13708 -0.00011 0.00000 -0.00725 -0.00726 2.12982 D38 -2.07017 0.00000 0.00000 -0.00999 -0.00999 -2.08016 D39 0.07785 0.00001 0.00000 -0.01105 -0.01106 0.06680 D40 -0.08054 0.00019 0.00000 -0.00156 -0.00155 -0.08210 D41 3.05757 0.00017 0.00000 0.00068 0.00070 3.05827 D42 -2.22686 0.00028 0.00000 0.00580 0.00581 -2.22105 D43 0.91126 0.00026 0.00000 0.00804 0.00806 0.91931 D44 2.03616 0.00022 0.00000 0.00489 0.00488 2.04104 D45 -1.10892 0.00020 0.00000 0.00713 0.00713 -1.10178 D46 -0.00352 0.00004 0.00000 0.00431 0.00431 0.00079 D47 3.14081 0.00002 0.00000 -0.00072 -0.00072 3.14009 D48 3.14069 -0.00001 0.00000 0.00609 0.00609 -3.13640 D49 0.00183 -0.00003 0.00000 0.00106 0.00106 0.00289 D50 0.00208 -0.00000 0.00000 -0.00302 -0.00302 -0.00094 D51 -3.13981 0.00003 0.00000 -0.00583 -0.00583 3.13755 D52 3.14094 0.00001 0.00000 0.00201 0.00201 -3.14024 D53 -0.00095 0.00005 0.00000 -0.00080 -0.00080 -0.00175 D54 -0.00072 0.00005 0.00000 -0.00790 -0.00790 -0.00862 D55 -3.12875 0.00003 0.00000 -0.00440 -0.00439 -3.13314 D56 3.14116 0.00002 0.00000 -0.00513 -0.00512 3.13604 D57 0.01314 0.00000 0.00000 -0.00162 -0.00162 0.01152 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.092938 0.001800 NO RMS Displacement 0.027810 0.001200 NO Predicted change in Energy=-1.009243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769292 -1.178824 1.298591 2 6 0 -0.042844 0.002761 1.459606 3 7 0 1.193564 -0.013238 2.190811 4 6 0 1.754495 1.113296 2.827091 5 8 0 1.233175 2.195075 2.927623 6 6 0 3.116553 0.734661 3.379360 7 6 0 3.304781 -0.735913 3.021792 8 6 0 2.078345 -1.114003 2.211637 9 8 0 1.891853 -2.175842 1.674851 10 1 0 4.190484 -0.937946 2.419019 11 1 0 3.353389 -1.391497 3.893120 12 1 0 3.861683 1.389927 2.925268 13 1 0 3.122612 0.936794 4.450929 14 6 0 -1.945403 -1.171529 0.558688 15 6 0 -2.402827 -0.000691 -0.033442 16 6 0 -1.670234 1.170590 0.119881 17 6 0 -0.492457 1.179928 0.856702 18 1 0 0.061451 2.097317 0.973858 19 1 0 -2.011510 2.090866 -0.338668 20 1 0 -3.319670 -0.000962 -0.610386 21 1 0 -2.501828 -2.094049 0.444952 22 1 0 -0.419116 -2.096721 1.742632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396350 0.000000 3 N 2.451010 1.436531 0.000000 4 C 3.736259 2.516691 1.410169 0.000000 5 O 4.248154 2.930791 2.328327 1.205041 0.000000 6 C 4.805290 3.768676 2.381153 1.517751 2.425693 7 C 4.445635 3.767314 2.381182 2.420924 3.590419 8 C 2.991136 2.512400 1.412429 2.333351 3.489547 9 O 2.866585 2.921590 2.330381 3.487829 4.594366 10 H 5.090458 4.441449 3.144629 3.210633 4.338222 11 H 4.875789 4.404582 3.076086 3.157036 4.276797 12 H 5.539900 4.395193 3.102766 2.127534 2.749058 13 H 5.436910 4.454272 3.119603 2.130668 2.733807 14 C 1.389513 2.410465 3.722711 4.904623 5.200888 15 C 2.414694 2.792620 4.228651 5.167877 5.177819 16 C 2.778633 2.409790 3.727135 4.365894 4.166865 17 C 2.415701 1.396914 2.458894 2.989259 2.880459 18 H 3.395391 2.152671 2.686465 2.696139 2.280283 19 H 3.861941 3.386683 4.593258 5.016021 4.605160 20 H 3.396466 3.875883 5.311886 6.229364 6.169966 21 H 2.137292 3.387143 4.586253 5.837631 6.205682 22 H 1.078114 2.151629 2.672546 4.025525 4.749082 6 7 8 9 10 6 C 0.000000 7 C 1.525081 0.000000 8 C 2.420539 1.517712 0.000000 9 O 3.588351 2.425698 1.204334 0.000000 10 H 2.207532 1.090239 2.129585 2.714751 0.000000 11 H 2.200134 1.091498 2.128410 2.769838 1.754825 12 H 1.091234 2.199693 3.155824 4.261277 2.404869 13 H 1.090484 2.207616 3.211026 4.348549 2.963724 14 C 6.100258 5.815590 4.350414 4.120558 6.415957 15 C 6.530813 6.515505 5.134272 5.108212 7.096814 16 C 5.807543 6.066845 4.862782 5.128840 6.639275 17 C 4.425722 4.772534 3.702295 4.197081 5.371793 18 H 4.120306 4.768691 3.989052 4.701239 5.324493 19 H 6.477658 6.895384 5.788105 6.123340 7.432582 20 H 7.608165 7.590535 6.192030 6.091993 8.152156 21 H 6.941077 6.496257 5.005962 4.563308 7.072521 22 H 4.816280 4.165989 2.724521 2.313317 4.800903 11 12 13 14 15 11 H 0.000000 12 H 2.988549 0.000000 13 H 2.405275 1.754764 0.000000 14 C 6.264506 6.773773 6.728993 0.000000 15 C 7.105369 7.066249 7.177670 1.389502 0.000000 16 C 6.785161 6.206481 6.464055 2.398707 1.390001 17 C 5.533769 4.825101 5.103558 2.780147 2.415726 18 H 5.615227 4.330146 4.775724 3.858132 3.389536 19 H 7.669226 6.755663 7.115570 3.384204 2.149628 20 H 8.169754 8.124484 8.246168 2.150714 1.083266 21 H 6.831326 7.667094 7.541100 1.083322 2.149607 22 H 4.399288 5.646289 5.392673 2.141788 3.388641 16 17 18 19 20 16 C 0.000000 17 C 1.389298 0.000000 18 H 2.141688 1.078027 0.000000 19 H 1.083348 2.136876 2.453555 0.000000 20 H 2.150922 3.397055 4.283057 2.482107 0.000000 21 H 3.384537 3.863423 4.941426 4.285789 2.482664 22 H 3.856674 3.395096 4.290910 4.939981 4.282769 21 22 21 H 0.000000 22 H 2.453909 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6162677 0.6191103 0.4641490 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8971808313 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.78D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006562 0.014322 0.007602 Rot= 0.999996 -0.002424 0.000182 -0.001213 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.891846437 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001857975 0.000660772 0.002903848 2 6 0.001625625 -0.001395864 -0.002700670 3 7 0.001987074 0.001561805 -0.003487783 4 6 -0.001878997 -0.000633888 0.003109144 5 8 -0.000021289 -0.000098532 -0.000029006 6 6 0.000026986 -0.000170542 -0.000027182 7 6 -0.000020375 0.000137324 0.000019518 8 6 0.000034394 -0.000092804 0.000058054 9 8 -0.000092520 0.000002514 -0.000000138 10 1 0.000015965 -0.000009585 -0.000018560 11 1 -0.000001860 -0.000001374 -0.000000856 12 1 0.000011976 0.000039400 0.000016122 13 1 0.000005234 0.000023295 0.000022812 14 6 0.000102675 -0.000120720 0.000104378 15 6 0.000044524 0.000141570 -0.000006325 16 6 -0.000043617 -0.000040829 -0.000036961 17 6 -0.000029256 0.000009925 0.000040176 18 1 0.000078978 -0.000012712 0.000025842 19 1 -0.000023260 -0.000010092 -0.000001422 20 1 -0.000009419 -0.000009556 0.000007201 21 1 -0.000024594 0.000029689 -0.000030133 22 1 0.000069730 -0.000009797 0.000031941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487783 RMS 0.000925447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003329111 RMS 0.000476258 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 35 out of 61 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= -9.78D-05 DEPred=-1.01D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.8719D+00 3.7575D-01 Trust test= 9.69D-01 RLast= 1.25D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00421 0.00771 0.01787 0.01882 Eigenvalues --- 0.01993 0.02131 0.02241 0.02257 0.02301 Eigenvalues --- 0.02583 0.02763 0.02776 0.03503 0.03633 Eigenvalues --- 0.04783 0.05070 0.05530 0.08025 0.08579 Eigenvalues --- 0.08985 0.10377 0.14717 0.14992 0.15341 Eigenvalues --- 0.15875 0.15972 0.19260 0.20093 0.20818 Eigenvalues --- 0.21816 0.22194 0.23791 0.25667 0.26218 Eigenvalues --- 0.28508 0.29467 0.30242 0.31793 0.34565 Eigenvalues --- 0.34673 0.34718 0.34758 0.35573 0.35610 Eigenvalues --- 0.35636 0.35760 0.35971 0.36584 0.40989 Eigenvalues --- 0.42872 0.45966 0.46752 0.46912 0.48398 Eigenvalues --- 0.49642 0.74054 0.95498 1.000661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28549679D-06 EMin= 5.18672324D-04 Quartic linear search produced a step of -0.02066. Iteration 1 RMS(Cart)= 0.00332222 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63872 -0.00002 0.00006 0.00000 0.00006 2.63878 R2 2.62580 -0.00008 -0.00000 -0.00012 -0.00012 2.62568 R3 2.03734 0.00004 -0.00003 0.00009 0.00006 2.03740 R4 2.71465 -0.00012 0.00009 -0.00020 -0.00011 2.71454 R5 2.63978 -0.00006 0.00005 -0.00001 0.00004 2.63983 R6 2.66483 -0.00002 0.00007 0.00015 0.00023 2.66506 R7 2.66910 -0.00006 0.00005 -0.00018 -0.00013 2.66898 R8 2.27720 -0.00008 0.00000 -0.00013 -0.00012 2.27707 R9 2.86813 0.00006 -0.00001 0.00018 0.00017 2.86831 R10 2.88199 -0.00000 -0.00004 -0.00020 -0.00025 2.88174 R11 2.06213 0.00002 0.00001 -0.00003 -0.00003 2.06211 R12 2.06072 0.00003 0.00000 0.00014 0.00014 2.06086 R13 2.86806 0.00004 -0.00002 0.00014 0.00011 2.86817 R14 2.06025 0.00002 0.00000 0.00019 0.00019 2.06044 R15 2.06263 0.00000 0.00000 -0.00014 -0.00013 2.06250 R16 2.27586 0.00001 0.00001 0.00002 0.00003 2.27589 R17 2.62578 0.00011 -0.00000 0.00014 0.00014 2.62591 R18 2.04718 -0.00001 0.00000 -0.00003 -0.00002 2.04716 R19 2.62672 -0.00004 -0.00001 -0.00008 -0.00010 2.62662 R20 2.04708 0.00000 0.00000 0.00001 0.00001 2.04708 R21 2.62539 0.00002 0.00000 -0.00000 -0.00000 2.62539 R22 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 R23 2.03718 0.00003 -0.00003 0.00006 0.00002 2.03720 A1 2.09129 -0.00006 0.00002 -0.00008 -0.00006 2.09123 A2 2.09899 -0.00004 0.00002 -0.00038 -0.00036 2.09862 A3 2.09290 0.00009 -0.00004 0.00046 0.00042 2.09332 A4 2.09098 -0.00003 0.00006 0.00012 0.00018 2.09117 A5 2.08963 0.00013 -0.00007 0.00014 0.00007 2.08969 A6 2.10145 -0.00005 0.00003 -0.00027 -0.00024 2.10121 A7 2.16897 -0.00008 0.00005 -0.00027 -0.00022 2.16875 A8 2.15957 0.00006 0.00009 0.00043 0.00052 2.16009 A9 1.94632 0.00018 -0.00006 0.00033 0.00026 1.94658 A10 2.19285 -0.00002 0.00009 -0.00005 0.00004 2.19289 A11 1.89849 -0.00010 0.00003 -0.00015 -0.00013 1.89836 A12 2.19178 0.00012 -0.00012 0.00020 0.00008 2.19186 A13 1.84004 0.00001 -0.00000 0.00015 0.00014 1.84018 A14 1.88764 -0.00002 -0.00003 0.00041 0.00039 1.88802 A15 1.89263 0.00000 -0.00001 -0.00061 -0.00061 1.89202 A16 1.97924 0.00018 0.00011 0.00078 0.00089 1.98013 A17 1.99154 -0.00016 -0.00007 -0.00050 -0.00057 1.99097 A18 1.86901 -0.00002 -0.00001 -0.00024 -0.00025 1.86876 A19 1.83966 0.00006 0.00002 0.00032 0.00032 1.83998 A20 1.99170 0.00016 0.00013 -0.00080 -0.00066 1.99103 A21 1.97958 -0.00019 -0.00011 0.00082 0.00071 1.98029 A22 1.89145 -0.00003 -0.00002 -0.00069 -0.00071 1.89074 A23 1.88860 -0.00002 -0.00002 0.00044 0.00042 1.88902 A24 1.86908 0.00001 0.00000 -0.00009 -0.00008 1.86899 A25 1.89645 -0.00010 0.00003 0.00009 0.00010 1.89655 A26 2.19390 -0.00004 0.00009 -0.00026 -0.00016 2.19374 A27 2.19284 0.00015 -0.00012 0.00017 0.00005 2.19289 A28 2.10596 -0.00003 0.00004 -0.00008 -0.00004 2.10593 A29 2.07851 0.00006 -0.00003 0.00028 0.00024 2.07875 A30 2.09871 -0.00003 -0.00000 -0.00020 -0.00021 2.09850 A31 2.08235 0.00006 -0.00005 0.00017 0.00012 2.08247 A32 2.10062 -0.00004 0.00002 -0.00014 -0.00012 2.10050 A33 2.10022 -0.00002 0.00003 -0.00003 -0.00001 2.10021 A34 2.10711 -0.00003 0.00004 -0.00013 -0.00009 2.10701 A35 2.09796 -0.00001 0.00000 -0.00009 -0.00009 2.09788 A36 2.07811 0.00004 -0.00004 0.00022 0.00018 2.07829 A37 2.08989 -0.00005 0.00002 -0.00002 0.00000 2.08989 A38 2.09999 -0.00005 0.00001 -0.00042 -0.00041 2.09958 A39 2.09318 0.00010 -0.00003 0.00045 0.00042 2.09359 D1 -3.10920 -0.00067 -0.00040 0.00011 -0.00030 -3.10950 D2 -0.01842 0.00058 0.00034 -0.00034 -0.00001 -0.01843 D3 0.02813 -0.00075 -0.00041 -0.00001 -0.00042 0.02771 D4 3.11891 0.00050 0.00033 -0.00045 -0.00013 3.11878 D5 0.00893 -0.00023 -0.00011 0.00002 -0.00009 0.00884 D6 -3.13701 -0.00016 -0.00007 -0.00002 -0.00010 -3.13711 D7 -3.12842 -0.00015 -0.00010 0.00013 0.00003 -3.12839 D8 0.00883 -0.00008 -0.00007 0.00009 0.00003 0.00885 D9 -2.72271 0.00333 -0.00000 0.00000 -0.00000 -2.72271 D10 0.56904 0.00190 -0.00074 -0.00445 -0.00519 0.56385 D11 0.47005 0.00207 -0.00074 0.00044 -0.00030 0.46974 D12 -2.52139 0.00064 -0.00148 -0.00401 -0.00549 -2.52688 D13 0.01826 -0.00058 -0.00036 0.00035 -0.00001 0.01825 D14 -3.14047 -0.00049 -0.00029 0.00062 0.00033 -3.14014 D15 3.10873 0.00068 0.00038 -0.00009 0.00030 3.10903 D16 -0.05000 0.00076 0.00045 0.00018 0.00064 -0.04936 D17 0.10285 -0.00080 -0.00025 -0.00211 -0.00236 0.10050 D18 -3.05040 -0.00073 -0.00026 -0.00261 -0.00287 -3.05326 D19 3.11032 0.00047 0.00042 0.00188 0.00230 3.11262 D20 -0.04293 0.00054 0.00041 0.00138 0.00179 -0.04114 D21 3.08780 0.00070 0.00038 -0.00239 -0.00200 3.08580 D22 -0.05256 0.00077 0.00043 -0.00201 -0.00158 -0.05414 D23 0.07948 -0.00055 -0.00028 -0.00629 -0.00657 0.07291 D24 -3.06088 -0.00048 -0.00023 -0.00591 -0.00614 -3.06703 D25 -0.01069 -0.00031 -0.00036 0.00398 0.00362 -0.00708 D26 2.11174 -0.00010 -0.00026 0.00521 0.00495 2.11669 D27 -2.15032 -0.00013 -0.00028 0.00482 0.00454 -2.14578 D28 3.11925 -0.00025 -0.00037 0.00349 0.00311 3.12236 D29 -1.04150 -0.00004 -0.00027 0.00471 0.00444 -1.03706 D30 0.97962 -0.00006 -0.00029 0.00433 0.00404 0.98366 D31 0.05500 -0.00001 0.00020 -0.00737 -0.00718 0.04782 D32 2.12820 0.00009 0.00025 -0.00846 -0.00821 2.11999 D33 -2.00803 0.00008 0.00027 -0.00856 -0.00828 -2.01631 D34 -2.00691 -0.00009 0.00018 -0.00840 -0.00822 -2.01513 D35 0.06630 0.00000 0.00023 -0.00949 -0.00926 0.05704 D36 2.21325 -0.00001 0.00025 -0.00958 -0.00933 2.20392 D37 2.12982 -0.00009 0.00015 -0.00830 -0.00815 2.12167 D38 -2.08016 0.00000 0.00021 -0.00940 -0.00919 -2.08935 D39 0.06680 -0.00000 0.00023 -0.00949 -0.00926 0.05754 D40 -0.08210 0.00033 0.00003 0.00846 0.00849 -0.07360 D41 3.05827 0.00026 -0.00001 0.00808 0.00807 3.06634 D42 -2.22105 0.00012 -0.00012 0.00960 0.00948 -2.21157 D43 0.91931 0.00005 -0.00017 0.00922 0.00906 0.92837 D44 2.04104 0.00014 -0.00010 0.00984 0.00974 2.05077 D45 -1.10178 0.00006 -0.00015 0.00946 0.00931 -1.09247 D46 0.00079 -0.00011 -0.00009 0.00029 0.00020 0.00099 D47 3.14009 0.00004 0.00001 0.00012 0.00014 3.14022 D48 -3.13640 -0.00019 -0.00013 0.00033 0.00020 -3.13620 D49 0.00289 -0.00003 -0.00002 0.00016 0.00014 0.00303 D50 -0.00094 0.00011 0.00006 -0.00027 -0.00021 -0.00115 D51 3.13755 0.00020 0.00012 -0.00005 0.00007 3.13762 D52 -3.14024 -0.00004 -0.00004 -0.00011 -0.00015 -3.14039 D53 -0.00175 0.00004 0.00002 0.00011 0.00013 -0.00162 D54 -0.00862 0.00023 0.00016 -0.00004 0.00012 -0.00850 D55 -3.13314 0.00015 0.00009 -0.00030 -0.00021 -3.13335 D56 3.13604 0.00015 0.00011 -0.00026 -0.00016 3.13589 D57 0.01152 0.00007 0.00003 -0.00052 -0.00049 0.01103 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.017803 0.001800 NO RMS Displacement 0.003322 0.001200 NO Predicted change in Energy=-1.145626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768731 -1.178915 1.297464 2 6 0 -0.042256 0.002705 1.458391 3 7 0 1.194386 -0.013086 2.189091 4 6 0 1.755156 1.113795 2.825165 5 8 0 1.234493 2.195988 2.923822 6 6 0 3.115842 0.734372 3.380518 7 6 0 3.305690 -0.735267 3.020527 8 6 0 2.076897 -1.115482 2.214837 9 8 0 1.887258 -2.179904 1.684272 10 1 0 4.189047 -0.933922 2.413030 11 1 0 3.360394 -1.392182 3.890402 12 1 0 3.862182 1.391502 2.931163 13 1 0 3.117873 0.933602 4.452721 14 6 0 -1.945222 -1.171412 0.558287 15 6 0 -2.403061 -0.000286 -0.033121 16 6 0 -1.670447 1.170952 0.119969 17 6 0 -0.492250 1.180078 0.856118 18 1 0 0.062176 2.097172 0.973248 19 1 0 -2.012241 2.091307 -0.338036 20 1 0 -3.320321 -0.000452 -0.609407 21 1 0 -2.501818 -2.093792 0.444363 22 1 0 -0.417844 -2.096775 1.741093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396384 0.000000 3 N 2.451119 1.436473 0.000000 4 C 3.736361 2.516601 1.410288 0.000000 5 O 4.248284 2.930541 2.328400 1.204976 0.000000 6 C 4.805174 3.768752 2.381215 1.517842 2.425772 7 C 4.445973 3.767441 2.381268 2.421023 3.590469 8 C 2.990517 2.512640 1.412362 2.333601 3.489719 9 O 2.864590 2.921956 2.330239 3.488200 4.594673 10 H 5.087639 4.437627 3.141032 3.207308 4.334355 11 H 4.880419 4.408902 3.080253 3.160924 4.281203 12 H 5.542687 4.398006 3.104944 2.127890 2.748091 13 H 5.433605 4.451853 3.117698 2.130353 2.734643 14 C 1.389450 2.410398 3.722685 4.904457 5.200551 15 C 2.414676 2.792493 4.228477 5.167373 5.176769 16 C 2.778752 2.409809 3.726994 4.365330 4.165449 17 C 2.415797 1.396937 2.458698 2.988708 2.879082 18 H 3.395331 2.152455 2.685771 2.694960 2.277901 19 H 3.862063 3.386776 4.593179 5.015441 4.603472 20 H 3.396402 3.875759 5.311717 6.228828 6.168825 21 H 2.137375 3.387181 4.586430 5.837693 6.205639 22 H 1.078144 2.151465 2.672405 4.025531 4.749408 6 7 8 9 10 6 C 0.000000 7 C 1.524951 0.000000 8 C 2.420781 1.517772 0.000000 9 O 3.588826 2.425799 1.204349 0.000000 10 H 2.207036 1.090338 2.129184 2.716946 0.000000 11 H 2.200459 1.091427 2.128720 2.767245 1.754793 12 H 1.091220 2.200186 3.159958 4.267318 2.404766 13 H 1.090558 2.207166 3.207882 4.344266 2.965704 14 C 6.100113 5.815920 4.350256 4.119806 6.412935 15 C 6.530770 6.515735 5.134881 5.109502 7.093041 16 C 5.807783 6.067030 4.864035 5.131525 6.634930 17 C 4.426011 4.772584 3.703542 4.199687 5.367263 18 H 4.120322 4.768065 3.990212 4.704239 5.318982 19 H 6.478129 6.895640 5.789793 6.126913 7.428078 20 H 7.608132 7.590810 6.192706 6.093427 8.148442 21 H 6.941010 6.496873 5.005626 4.561664 7.070263 22 H 4.815604 4.165976 2.722333 2.307300 4.798664 11 12 13 14 15 11 H 0.000000 12 H 2.986775 0.000000 13 H 2.405056 1.754652 0.000000 14 C 6.269074 6.776800 6.725521 0.000000 15 C 7.109770 7.069465 7.174653 1.389574 0.000000 16 C 6.789344 6.209786 6.461972 2.398811 1.389949 17 C 5.537713 4.828208 5.101891 2.780168 2.415617 18 H 5.618152 4.332603 4.774716 3.858171 3.389617 19 H 7.673304 6.759160 7.114050 3.384261 2.149529 20 H 8.174176 8.127825 8.243054 2.150710 1.083269 21 H 6.836152 7.670198 7.537438 1.083311 2.149537 22 H 4.403529 5.648271 5.388637 2.142011 3.388833 16 17 18 19 20 16 C 0.000000 17 C 1.389298 0.000000 18 H 2.141950 1.078040 0.000000 19 H 1.083349 2.136988 2.454120 0.000000 20 H 2.150875 3.396970 4.283236 2.481970 0.000000 21 H 3.384518 3.863434 4.941453 4.285660 2.482428 22 H 3.856825 3.395067 4.290594 4.940132 4.282965 21 22 21 H 0.000000 22 H 2.454479 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6161374 0.6192382 0.4640402 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9037396104 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.78D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000211 -0.003854 0.000232 Rot= 1.000000 0.000655 0.000080 0.000390 Ang= 0.09 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. SCF Done: E(RB3LYP) = -591.891847557 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001818811 0.000608405 0.002944972 2 6 0.001592016 -0.001401587 -0.002706318 3 7 0.001945474 0.001588333 -0.003326573 4 6 -0.001776926 -0.000783350 0.003039349 5 8 -0.000017270 -0.000026167 -0.000006160 6 6 -0.000008667 -0.000065155 -0.000018694 7 6 -0.000020749 0.000052659 0.000010069 8 6 0.000011985 0.000017185 0.000026046 9 8 0.000025151 -0.000023432 -0.000013820 10 1 0.000005894 -0.000008810 -0.000001215 11 1 0.000002714 -0.000004570 0.000002224 12 1 0.000001686 0.000012728 0.000006469 13 1 0.000005869 0.000009246 0.000010283 14 6 0.000050506 -0.000039980 0.000049219 15 6 0.000020408 0.000064905 -0.000010855 16 6 -0.000033863 -0.000027554 -0.000007766 17 6 0.000023908 0.000010520 0.000021539 18 1 0.000018578 -0.000007753 -0.000000930 19 1 -0.000004471 -0.000004546 -0.000002601 20 1 -0.000008434 -0.000005879 0.000003782 21 1 -0.000015505 0.000013301 -0.000013465 22 1 0.000000506 0.000021499 -0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326573 RMS 0.000909419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003328495 RMS 0.000475172 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 35 out of 61 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= -1.12D-06 DEPred=-1.15D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.8719D+00 1.1355D-01 Trust test= 9.77D-01 RLast= 3.79D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00050 0.00483 0.00753 0.01775 0.01884 Eigenvalues --- 0.01986 0.02139 0.02241 0.02256 0.02309 Eigenvalues --- 0.02584 0.02763 0.02777 0.03526 0.03621 Eigenvalues --- 0.04777 0.05065 0.05521 0.07991 0.08574 Eigenvalues --- 0.08991 0.10376 0.14223 0.14995 0.15246 Eigenvalues --- 0.15884 0.15966 0.19157 0.20084 0.20880 Eigenvalues --- 0.21772 0.22195 0.23783 0.25514 0.26232 Eigenvalues --- 0.28402 0.29571 0.30232 0.31608 0.34500 Eigenvalues --- 0.34673 0.34713 0.34754 0.35571 0.35609 Eigenvalues --- 0.35637 0.35747 0.35967 0.36615 0.40971 Eigenvalues --- 0.42873 0.45523 0.46830 0.46908 0.48434 Eigenvalues --- 0.50027 0.74717 0.95381 1.000891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.71291614D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96825 0.03175 Iteration 1 RMS(Cart)= 0.00058227 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63878 0.00004 -0.00000 0.00012 0.00012 2.63890 R2 2.62568 -0.00003 0.00000 -0.00010 -0.00010 2.62558 R3 2.03740 -0.00002 -0.00000 -0.00002 -0.00003 2.03737 R4 2.71454 0.00000 0.00000 -0.00001 -0.00001 2.71453 R5 2.63983 -0.00003 -0.00000 -0.00002 -0.00002 2.63980 R6 2.66506 -0.00003 -0.00001 0.00007 0.00007 2.66512 R7 2.66898 -0.00000 0.00000 0.00000 0.00001 2.66898 R8 2.27707 -0.00002 0.00000 -0.00002 -0.00002 2.27705 R9 2.86831 0.00000 -0.00001 -0.00001 -0.00002 2.86829 R10 2.88174 -0.00000 0.00001 -0.00013 -0.00012 2.88162 R11 2.06211 0.00001 0.00000 0.00002 0.00002 2.06212 R12 2.06086 0.00001 -0.00000 0.00004 0.00003 2.06089 R13 2.86817 0.00001 -0.00000 0.00000 0.00000 2.86817 R14 2.06044 0.00001 -0.00001 0.00002 0.00001 2.06045 R15 2.06250 0.00000 0.00000 0.00001 0.00002 2.06251 R16 2.27589 0.00002 -0.00000 0.00003 0.00003 2.27592 R17 2.62591 0.00005 -0.00000 0.00009 0.00008 2.62600 R18 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R19 2.62662 -0.00003 0.00000 -0.00009 -0.00009 2.62654 R20 2.04708 0.00001 -0.00000 0.00001 0.00001 2.04709 R21 2.62539 0.00002 0.00000 0.00004 0.00004 2.62543 R22 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 R23 2.03720 0.00000 -0.00000 -0.00001 -0.00001 2.03719 A1 2.09123 -0.00004 0.00000 -0.00004 -0.00004 2.09119 A2 2.09862 0.00001 0.00001 -0.00011 -0.00010 2.09852 A3 2.09332 0.00003 -0.00001 0.00015 0.00014 2.09346 A4 2.09117 0.00007 -0.00001 0.00004 0.00004 2.09120 A5 2.08969 0.00006 -0.00000 0.00005 0.00004 2.08974 A6 2.10121 -0.00007 0.00001 -0.00008 -0.00007 2.10114 A7 2.16875 -0.00006 0.00001 -0.00008 -0.00007 2.16868 A8 2.16009 0.00012 -0.00002 0.00016 0.00015 2.16024 A9 1.94658 0.00009 -0.00001 -0.00006 -0.00007 1.94651 A10 2.19289 -0.00001 -0.00000 -0.00005 -0.00005 2.19284 A11 1.89836 -0.00004 0.00000 0.00001 0.00001 1.89837 A12 2.19186 0.00005 -0.00000 0.00004 0.00004 2.19190 A13 1.84018 0.00000 -0.00000 -0.00000 -0.00000 1.84018 A14 1.88802 -0.00001 -0.00001 0.00003 0.00002 1.88805 A15 1.89202 0.00001 0.00002 -0.00007 -0.00005 1.89197 A16 1.98013 0.00017 -0.00003 0.00011 0.00008 1.98021 A17 1.99097 -0.00016 0.00002 0.00001 0.00003 1.99100 A18 1.86876 -0.00001 0.00001 -0.00009 -0.00008 1.86868 A19 1.83998 0.00004 -0.00001 0.00004 0.00003 1.84001 A20 1.99103 0.00015 0.00002 0.00005 0.00007 1.99110 A21 1.98029 -0.00016 -0.00002 -0.00002 -0.00004 1.98025 A22 1.89074 -0.00002 0.00002 -0.00003 -0.00000 1.89073 A23 1.88902 -0.00001 -0.00001 -0.00002 -0.00003 1.88899 A24 1.86899 0.00000 0.00000 -0.00003 -0.00003 1.86896 A25 1.89655 -0.00006 -0.00000 -0.00001 -0.00002 1.89653 A26 2.19374 0.00006 0.00001 0.00002 0.00003 2.19377 A27 2.19289 0.00000 -0.00000 -0.00001 -0.00001 2.19288 A28 2.10593 -0.00000 0.00000 -0.00002 -0.00002 2.10591 A29 2.07875 0.00003 -0.00001 0.00018 0.00017 2.07892 A30 2.09850 -0.00002 0.00001 -0.00016 -0.00015 2.09835 A31 2.08247 0.00002 -0.00000 0.00006 0.00005 2.08253 A32 2.10050 -0.00002 0.00000 -0.00009 -0.00008 2.10042 A33 2.10021 -0.00000 0.00000 0.00003 0.00003 2.10024 A34 2.10701 -0.00000 0.00000 -0.00001 -0.00001 2.10700 A35 2.09788 -0.00000 0.00000 -0.00004 -0.00004 2.09784 A36 2.07829 0.00001 -0.00001 0.00005 0.00005 2.07834 A37 2.08989 -0.00003 -0.00000 -0.00004 -0.00004 2.08985 A38 2.09958 0.00000 0.00001 -0.00009 -0.00008 2.09951 A39 2.09359 0.00003 -0.00001 0.00013 0.00011 2.09371 D1 -3.10950 -0.00066 0.00001 -0.00044 -0.00043 -3.10993 D2 -0.01843 0.00058 0.00000 -0.00021 -0.00021 -0.01864 D3 0.02771 -0.00074 0.00001 -0.00042 -0.00041 0.02730 D4 3.11878 0.00050 0.00000 -0.00019 -0.00019 3.11859 D5 0.00884 -0.00023 0.00000 0.00006 0.00006 0.00890 D6 -3.13711 -0.00015 0.00000 0.00004 0.00004 -3.13707 D7 -3.12839 -0.00015 -0.00000 0.00004 0.00004 -3.12835 D8 0.00885 -0.00008 -0.00000 0.00002 0.00002 0.00887 D9 -2.72271 0.00333 0.00000 0.00000 0.00000 -2.72271 D10 0.56385 0.00195 0.00016 -0.00020 -0.00004 0.56381 D11 0.46974 0.00208 0.00001 -0.00023 -0.00022 0.46952 D12 -2.52688 0.00070 0.00017 -0.00044 -0.00026 -2.52714 D13 0.01825 -0.00058 0.00000 0.00022 0.00022 0.01848 D14 -3.14014 -0.00050 -0.00001 0.00032 0.00031 -3.13983 D15 3.10903 0.00067 -0.00001 0.00046 0.00045 3.10947 D16 -0.04936 0.00075 -0.00002 0.00056 0.00053 -0.04883 D17 0.10050 -0.00078 0.00007 -0.00051 -0.00044 0.10006 D18 -3.05326 -0.00072 0.00009 -0.00073 -0.00064 -3.05390 D19 3.11262 0.00045 -0.00007 -0.00031 -0.00039 3.11223 D20 -0.04114 0.00051 -0.00006 -0.00053 -0.00059 -0.04173 D21 3.08580 0.00070 0.00006 0.00065 0.00071 3.08651 D22 -0.05414 0.00077 0.00005 0.00075 0.00080 -0.05334 D23 0.07291 -0.00051 0.00021 0.00047 0.00068 0.07359 D24 -3.06703 -0.00044 0.00019 0.00057 0.00077 -3.06626 D25 -0.00708 -0.00030 -0.00011 0.00036 0.00025 -0.00683 D26 2.11669 -0.00011 -0.00016 0.00051 0.00035 2.11704 D27 -2.14578 -0.00012 -0.00014 0.00039 0.00024 -2.14554 D28 3.12236 -0.00024 -0.00010 0.00015 0.00005 3.12241 D29 -1.03706 -0.00005 -0.00014 0.00029 0.00015 -1.03691 D30 0.98366 -0.00006 -0.00013 0.00017 0.00004 0.98370 D31 0.04782 -0.00000 0.00023 -0.00008 0.00015 0.04797 D32 2.11999 0.00008 0.00026 -0.00006 0.00020 2.12019 D33 -2.01631 0.00007 0.00026 -0.00008 0.00018 -2.01613 D34 -2.01513 -0.00008 0.00026 -0.00018 0.00008 -2.01505 D35 0.05704 0.00000 0.00029 -0.00016 0.00013 0.05717 D36 2.20392 -0.00001 0.00030 -0.00018 0.00012 2.20404 D37 2.12167 -0.00008 0.00026 -0.00016 0.00010 2.12177 D38 -2.08935 0.00001 0.00029 -0.00014 0.00016 -2.08919 D39 0.05754 -0.00000 0.00029 -0.00015 0.00014 0.05768 D40 -0.07360 0.00030 -0.00027 -0.00023 -0.00050 -0.07410 D41 3.06634 0.00022 -0.00026 -0.00033 -0.00058 3.06575 D42 -2.21157 0.00012 -0.00030 -0.00029 -0.00059 -2.21216 D43 0.92837 0.00004 -0.00029 -0.00039 -0.00068 0.92769 D44 2.05077 0.00013 -0.00031 -0.00023 -0.00054 2.05023 D45 -1.09247 0.00005 -0.00030 -0.00033 -0.00063 -1.09310 D46 0.00099 -0.00012 -0.00001 0.00009 0.00008 0.00107 D47 3.14022 0.00004 -0.00000 0.00012 0.00012 3.14034 D48 -3.13620 -0.00019 -0.00001 0.00011 0.00010 -3.13610 D49 0.00303 -0.00004 -0.00000 0.00014 0.00013 0.00317 D50 -0.00115 0.00012 0.00001 -0.00008 -0.00008 -0.00123 D51 3.13762 0.00019 -0.00000 -0.00010 -0.00010 3.13751 D52 -3.14039 -0.00004 0.00000 -0.00011 -0.00011 -3.14050 D53 -0.00162 0.00004 -0.00000 -0.00013 -0.00014 -0.00176 D54 -0.00850 0.00023 -0.00000 -0.00007 -0.00008 -0.00858 D55 -3.13335 0.00015 0.00001 -0.00017 -0.00016 -3.13351 D56 3.13589 0.00016 0.00000 -0.00005 -0.00005 3.13584 D57 0.01103 0.00008 0.00002 -0.00015 -0.00014 0.01090 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002082 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-7.977191D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768571 -1.179086 1.297093 2 6 0 -0.042039 0.002583 1.457954 3 7 0 1.194641 -0.013151 2.188581 4 6 0 1.755361 1.113855 2.824552 5 8 0 1.234752 2.196106 2.922735 6 6 0 3.115702 0.734356 3.380674 7 6 0 3.305570 -0.735286 3.020974 8 6 0 2.077280 -1.115445 2.214489 9 8 0 1.888135 -2.179730 1.683440 10 1 0 4.189326 -0.934210 2.414132 11 1 0 3.359551 -1.392097 3.890983 12 1 0 3.862363 1.391415 2.931728 13 1 0 3.117135 0.933742 4.452867 14 6 0 -1.945322 -1.171430 0.558426 15 6 0 -2.403366 -0.000146 -0.032613 16 6 0 -1.670662 1.171011 0.120251 17 6 0 -0.492136 1.180020 0.855914 18 1 0 0.062544 2.096982 0.972823 19 1 0 -2.012633 2.091389 -0.337577 20 1 0 -3.320930 -0.000239 -0.608424 21 1 0 -2.502104 -2.093690 0.444464 22 1 0 -0.417396 -2.096950 1.740452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396448 0.000000 3 N 2.451195 1.436467 0.000000 4 C 3.736435 2.516577 1.410323 0.000000 5 O 4.248287 2.930413 2.328392 1.204965 0.000000 6 C 4.805221 3.768776 2.381246 1.517834 2.425777 7 C 4.446049 3.767488 2.381256 2.420961 3.590403 8 C 2.990742 2.512736 1.412365 2.333578 3.489675 9 O 2.865073 2.922140 2.330271 3.488189 4.594638 10 H 5.088073 4.438051 3.141236 3.207366 4.334404 11 H 4.880065 4.408579 3.080016 3.160774 4.281059 12 H 5.543019 4.398319 3.105127 2.127906 2.748081 13 H 5.433385 4.451623 3.117625 2.130324 2.734636 14 C 1.389398 2.410382 3.722684 4.904376 5.200300 15 C 2.414657 2.792430 4.228419 5.167146 5.176245 16 C 2.778791 2.409790 3.726954 4.365105 4.164874 17 C 2.415871 1.396924 2.458633 2.988504 2.878598 18 H 3.395368 2.152393 2.685586 2.694637 2.277291 19 H 3.862102 3.386780 4.593165 5.015217 4.602837 20 H 3.396353 3.875701 5.311665 6.228584 6.168246 21 H 2.137431 3.387247 4.586556 5.837736 6.205503 22 H 1.078131 2.151450 2.672395 4.025595 4.749496 6 7 8 9 10 6 C 0.000000 7 C 1.524887 0.000000 8 C 2.420758 1.517773 0.000000 9 O 3.588791 2.425807 1.204364 0.000000 10 H 2.207030 1.090345 2.129187 2.716746 0.000000 11 H 2.200381 1.091435 2.128705 2.767431 1.754787 12 H 1.091229 2.200190 3.159952 4.267185 2.404858 13 H 1.090576 2.207143 3.207928 4.344407 2.965683 14 C 6.100087 5.816032 4.350518 4.120402 6.413565 15 C 6.530707 6.515886 5.135129 5.110030 7.093844 16 C 5.807780 6.067211 4.864236 5.131867 6.635759 17 C 4.426006 4.772678 3.703618 4.199810 5.367876 18 H 4.120227 4.768006 3.990060 4.704043 5.319382 19 H 6.478175 6.895885 5.790009 6.127230 7.429026 20 H 7.608073 7.591003 6.192996 6.094029 8.149361 21 H 6.941103 6.497133 5.006067 4.562527 7.071012 22 H 4.815537 4.165854 2.722402 2.307721 4.798718 11 12 13 14 15 11 H 0.000000 12 H 2.986792 0.000000 13 H 2.404995 1.754620 0.000000 14 C 6.268676 6.777162 6.725094 0.000000 15 C 7.109384 7.069874 7.174094 1.389618 0.000000 16 C 6.789034 6.210262 6.461491 2.398846 1.389904 17 C 5.537411 4.828597 5.101526 2.780209 2.415589 18 H 5.617791 4.332869 4.774344 3.858208 3.389626 19 H 7.673053 6.759725 7.113580 3.384278 2.149464 20 H 8.173785 8.128289 8.242432 2.150704 1.083274 21 H 6.835914 7.670650 7.537140 1.083309 2.149483 22 H 4.403059 5.648377 5.388432 2.142039 3.388867 16 17 18 19 20 16 C 0.000000 17 C 1.389318 0.000000 18 H 2.142033 1.078035 0.000000 19 H 1.083349 2.137036 2.454290 0.000000 20 H 2.150855 3.396965 4.283291 2.481916 0.000000 21 H 3.384477 3.863475 4.941489 4.285564 2.482255 22 H 3.856851 3.395073 4.290532 4.940158 4.282981 21 22 21 H 0.000000 22 H 2.454710 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6161661 0.6192325 0.4640316 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9026425072 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.78D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000026 -0.000011 -0.000317 Rot= 1.000000 0.000000 -0.000028 -0.000014 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. SCF Done: E(RB3LYP) = -591.891847651 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001767742 0.000653122 0.002965789 2 6 0.001582672 -0.001420413 -0.002714764 3 7 0.001969505 0.001591764 -0.003321778 4 6 -0.001805047 -0.000809624 0.003056445 5 8 -0.000005711 -0.000006442 0.000001315 6 6 -0.000006266 -0.000024419 -0.000011608 7 6 -0.000004462 0.000018890 -0.000001335 8 6 0.000003865 0.000002184 0.000006513 9 8 0.000010599 -0.000004324 0.000003097 10 1 0.000002100 -0.000004866 0.000002324 11 1 0.000001308 -0.000004471 -0.000000290 12 1 0.000000079 0.000004628 0.000003032 13 1 0.000002887 0.000004331 0.000001846 14 6 0.000019927 -0.000016621 0.000017208 15 6 0.000005909 0.000027345 -0.000002958 16 6 -0.000017710 -0.000008794 -0.000009411 17 6 0.000016814 -0.000005548 0.000011781 18 1 0.000002755 -0.000002383 -0.000002735 19 1 0.000000046 -0.000001387 -0.000000723 20 1 -0.000003577 -0.000002646 0.000001764 21 1 -0.000005245 0.000004700 -0.000004215 22 1 -0.000002703 0.000004972 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321778 RMS 0.000912427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003326251 RMS 0.000474479 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 35 out of 61 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= -9.39D-08 DEPred=-7.98D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.73D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00050 0.00509 0.00810 0.01747 0.01879 Eigenvalues --- 0.01956 0.02128 0.02240 0.02255 0.02292 Eigenvalues --- 0.02592 0.02759 0.02783 0.03535 0.03579 Eigenvalues --- 0.04754 0.05059 0.05487 0.07747 0.08567 Eigenvalues --- 0.08974 0.10356 0.13670 0.14969 0.15211 Eigenvalues --- 0.15861 0.15970 0.18903 0.20062 0.20856 Eigenvalues --- 0.21670 0.22149 0.23835 0.25357 0.26243 Eigenvalues --- 0.28284 0.29169 0.30216 0.31756 0.34462 Eigenvalues --- 0.34675 0.34712 0.34748 0.35564 0.35608 Eigenvalues --- 0.35637 0.35732 0.35963 0.36623 0.41072 Eigenvalues --- 0.42849 0.43450 0.46831 0.46908 0.48412 Eigenvalues --- 0.49974 0.66071 0.95375 1.000901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.02962431D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90348 0.07282 0.02370 Iteration 1 RMS(Cart)= 0.00014881 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63890 0.00001 -0.00001 0.00006 0.00005 2.63895 R2 2.62558 -0.00001 0.00001 -0.00006 -0.00005 2.62554 R3 2.03737 -0.00001 0.00000 -0.00001 -0.00001 2.03736 R4 2.71453 0.00000 0.00000 -0.00001 -0.00001 2.71452 R5 2.63980 -0.00002 0.00000 -0.00003 -0.00003 2.63978 R6 2.66512 -0.00003 -0.00001 0.00005 0.00004 2.66516 R7 2.66898 -0.00002 0.00000 0.00001 0.00001 2.66899 R8 2.27705 -0.00000 0.00000 -0.00002 -0.00001 2.27704 R9 2.86829 0.00001 -0.00000 -0.00001 -0.00001 2.86828 R10 2.88162 0.00002 0.00002 -0.00008 -0.00006 2.88156 R11 2.06212 0.00000 -0.00000 0.00001 0.00001 2.06213 R12 2.06089 0.00000 -0.00001 0.00002 0.00001 2.06090 R13 2.86817 0.00000 -0.00000 -0.00000 -0.00001 2.86817 R14 2.06045 0.00000 -0.00001 0.00001 0.00000 2.06046 R15 2.06251 0.00000 0.00000 0.00001 0.00001 2.06252 R16 2.27592 0.00000 -0.00000 0.00001 0.00000 2.27592 R17 2.62600 0.00003 -0.00001 0.00006 0.00005 2.62605 R18 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04715 R19 2.62654 -0.00000 0.00001 -0.00006 -0.00005 2.62649 R20 2.04709 0.00000 -0.00000 0.00001 0.00001 2.04710 R21 2.62543 0.00001 -0.00000 0.00003 0.00003 2.62546 R22 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R23 2.03719 -0.00000 0.00000 -0.00001 -0.00001 2.03719 A1 2.09119 -0.00003 0.00001 -0.00003 -0.00002 2.09117 A2 2.09852 0.00001 0.00002 -0.00004 -0.00002 2.09850 A3 2.09346 0.00002 -0.00002 0.00007 0.00004 2.09351 A4 2.09120 0.00002 -0.00001 0.00002 0.00001 2.09122 A5 2.08974 0.00006 -0.00001 0.00002 0.00002 2.08975 A6 2.10114 -0.00002 0.00001 -0.00005 -0.00004 2.10110 A7 2.16868 -0.00001 0.00001 -0.00009 -0.00008 2.16860 A8 2.16024 0.00005 -0.00003 0.00013 0.00010 2.16034 A9 1.94651 0.00011 0.00000 -0.00002 -0.00002 1.94649 A10 2.19284 0.00002 0.00000 -0.00003 -0.00003 2.19281 A11 1.89837 -0.00005 0.00000 -0.00001 -0.00000 1.89837 A12 2.19190 0.00003 -0.00001 0.00004 0.00003 2.19193 A13 1.84018 0.00001 -0.00000 0.00002 0.00001 1.84019 A14 1.88805 -0.00001 -0.00001 -0.00001 -0.00002 1.88803 A15 1.89197 0.00000 0.00002 -0.00003 -0.00001 1.89196 A16 1.98021 0.00016 -0.00003 0.00006 0.00003 1.98024 A17 1.99100 -0.00016 0.00001 0.00003 0.00004 1.99104 A18 1.86868 -0.00000 0.00001 -0.00007 -0.00006 1.86862 A19 1.84001 0.00003 -0.00001 0.00002 0.00001 1.84002 A20 1.99110 0.00015 0.00001 0.00005 0.00006 1.99116 A21 1.98025 -0.00016 -0.00001 0.00001 -0.00000 1.98025 A22 1.89073 -0.00002 0.00002 -0.00000 0.00001 1.89075 A23 1.88899 -0.00000 -0.00001 -0.00003 -0.00003 1.88896 A24 1.86896 0.00000 0.00000 -0.00005 -0.00004 1.86892 A25 1.89653 -0.00006 -0.00000 0.00000 0.00000 1.89654 A26 2.19377 0.00004 0.00000 0.00002 0.00002 2.19379 A27 2.19288 0.00001 -0.00000 -0.00003 -0.00003 2.19286 A28 2.10591 -0.00000 0.00000 -0.00000 -0.00000 2.10591 A29 2.07892 0.00001 -0.00002 0.00010 0.00008 2.07900 A30 2.09835 -0.00001 0.00002 -0.00010 -0.00008 2.09827 A31 2.08253 0.00001 -0.00001 0.00003 0.00002 2.08255 A32 2.10042 -0.00001 0.00001 -0.00006 -0.00005 2.10037 A33 2.10024 -0.00000 -0.00000 0.00003 0.00002 2.10026 A34 2.10700 -0.00000 0.00000 -0.00002 -0.00002 2.10699 A35 2.09784 0.00000 0.00001 -0.00001 -0.00000 2.09783 A36 2.07834 0.00000 -0.00001 0.00003 0.00002 2.07836 A37 2.08985 -0.00002 0.00000 -0.00001 -0.00000 2.08985 A38 2.09951 0.00001 0.00002 -0.00003 -0.00001 2.09949 A39 2.09371 0.00001 -0.00002 0.00004 0.00002 2.09372 D1 -3.10993 -0.00066 0.00005 -0.00007 -0.00002 -3.10995 D2 -0.01864 0.00058 0.00002 -0.00014 -0.00012 -0.01877 D3 0.02730 -0.00073 0.00005 -0.00004 0.00001 0.02731 D4 3.11859 0.00050 0.00002 -0.00012 -0.00010 3.11850 D5 0.00890 -0.00023 -0.00000 0.00003 0.00002 0.00892 D6 -3.13707 -0.00016 -0.00000 0.00002 0.00002 -3.13705 D7 -3.12835 -0.00015 -0.00000 0.00000 -0.00000 -3.12835 D8 0.00887 -0.00008 -0.00000 -0.00000 -0.00000 0.00886 D9 -2.72271 0.00333 -0.00000 0.00000 0.00000 -2.72271 D10 0.56381 0.00195 0.00013 -0.00013 -0.00000 0.56381 D11 0.46952 0.00208 0.00003 0.00008 0.00011 0.46962 D12 -2.52714 0.00070 0.00016 -0.00005 0.00010 -2.52704 D13 0.01848 -0.00058 -0.00002 0.00014 0.00012 0.01860 D14 -3.13983 -0.00050 -0.00004 0.00021 0.00018 -3.13965 D15 3.10947 0.00066 -0.00005 0.00007 0.00002 3.10949 D16 -0.04883 0.00074 -0.00007 0.00014 0.00007 -0.04876 D17 0.10006 -0.00078 0.00010 0.00014 0.00024 0.10030 D18 -3.05390 -0.00071 0.00013 0.00000 0.00013 -3.05377 D19 3.11223 0.00045 -0.00002 0.00027 0.00025 3.11248 D20 -0.04173 0.00052 0.00001 0.00013 0.00014 -0.04158 D21 3.08651 0.00070 -0.00002 -0.00001 -0.00003 3.08648 D22 -0.05334 0.00077 -0.00004 -0.00000 -0.00004 -0.05338 D23 0.07359 -0.00052 0.00009 -0.00012 -0.00002 0.07357 D24 -3.06626 -0.00044 0.00007 -0.00011 -0.00004 -3.06630 D25 -0.00683 -0.00030 -0.00011 -0.00009 -0.00020 -0.00703 D26 2.11704 -0.00012 -0.00015 -0.00001 -0.00016 2.11688 D27 -2.14554 -0.00012 -0.00013 -0.00012 -0.00025 -2.14579 D28 3.12241 -0.00024 -0.00008 -0.00023 -0.00031 3.12210 D29 -1.03691 -0.00005 -0.00012 -0.00015 -0.00027 -1.03718 D30 0.98370 -0.00005 -0.00010 -0.00026 -0.00036 0.98334 D31 0.04797 0.00000 0.00016 0.00002 0.00018 0.04815 D32 2.12019 0.00008 0.00018 0.00006 0.00023 2.12042 D33 -2.01613 0.00008 0.00018 0.00004 0.00022 -2.01591 D34 -2.01505 -0.00008 0.00019 -0.00001 0.00018 -2.01488 D35 0.05717 0.00000 0.00021 0.00002 0.00023 0.05740 D36 2.20404 -0.00000 0.00021 0.00000 0.00021 2.20425 D37 2.12177 -0.00008 0.00018 0.00002 0.00020 2.12197 D38 -2.08919 0.00000 0.00020 0.00005 0.00025 -2.08894 D39 0.05768 -0.00000 0.00021 0.00003 0.00024 0.05791 D40 -0.07410 0.00031 -0.00015 0.00005 -0.00010 -0.07420 D41 3.06575 0.00023 -0.00013 0.00005 -0.00009 3.06567 D42 -2.21216 0.00012 -0.00017 -0.00002 -0.00018 -2.21234 D43 0.92769 0.00004 -0.00015 -0.00002 -0.00017 0.92752 D44 2.05023 0.00013 -0.00018 0.00006 -0.00012 2.05011 D45 -1.09310 0.00005 -0.00016 0.00005 -0.00011 -1.09321 D46 0.00107 -0.00012 -0.00001 0.00009 0.00007 0.00115 D47 3.14034 0.00004 -0.00001 0.00008 0.00006 3.14040 D48 -3.13610 -0.00019 -0.00001 0.00009 0.00008 -3.13602 D49 0.00317 -0.00004 -0.00002 0.00008 0.00007 0.00323 D50 -0.00123 0.00012 0.00001 -0.00009 -0.00007 -0.00130 D51 3.13751 0.00019 0.00001 -0.00009 -0.00008 3.13743 D52 -3.14050 -0.00004 0.00001 -0.00008 -0.00006 -3.14056 D53 -0.00176 0.00004 0.00001 -0.00008 -0.00007 -0.00183 D54 -0.00858 0.00023 0.00000 -0.00003 -0.00002 -0.00860 D55 -3.13351 0.00015 0.00002 -0.00010 -0.00008 -3.13359 D56 3.13584 0.00016 0.00001 -0.00002 -0.00001 3.13582 D57 0.01090 0.00008 0.00002 -0.00009 -0.00007 0.01083 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.422390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0781 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4365 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4103 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4124 -DE/DX = 0.0 ! ! R8 R(4,5) 1.205 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5178 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5249 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0912 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0906 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5178 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0903 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0914 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3896 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3899 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.078 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.8164 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2365 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.9466 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8171 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.7331 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 120.3866 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.2561 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.7726 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 111.5269 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.6405 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.7688 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 125.5865 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4344 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.177 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.402 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.4576 -DE/DX = 0.0002 ! ! A17 A(7,6,13) 114.0761 -DE/DX = -0.0002 ! ! A18 A(12,6,13) 107.0673 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4248 -DE/DX = 0.0 ! ! A20 A(6,7,10) 114.0816 -DE/DX = 0.0002 ! ! A21 A(6,7,11) 113.4602 -DE/DX = -0.0002 ! ! A22 A(8,7,10) 108.331 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.2314 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0837 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.6634 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 125.6935 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.643 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.6597 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.1133 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2265 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.32 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.345 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.3349 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.7224 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1972 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.0802 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.7398 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2928 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.9605 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.186 -DE/DX = -0.0007 ! ! D2 D(14,1,2,17) -1.0682 -DE/DX = 0.0006 ! ! D3 D(22,1,2,3) 1.5645 -DE/DX = -0.0007 ! ! D4 D(22,1,2,17) 178.6822 -DE/DX = 0.0005 ! ! D5 D(2,1,14,15) 0.5097 -DE/DX = -0.0002 ! ! D6 D(2,1,14,21) -179.7408 -DE/DX = -0.0002 ! ! D7 D(22,1,14,15) -179.2414 -DE/DX = -0.0002 ! ! D8 D(22,1,14,21) 0.5081 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -155.9999 -DE/DX = 0.0033 ! ! D10 D(1,2,3,8) 32.3041 -DE/DX = 0.0019 ! ! D11 D(17,2,3,4) 26.9014 -DE/DX = 0.0021 ! ! D12 D(17,2,3,8) -144.7946 -DE/DX = 0.0007 ! ! D13 D(1,2,17,16) 1.0586 -DE/DX = -0.0006 ! ! D14 D(1,2,17,18) -179.8988 -DE/DX = -0.0005 ! ! D15 D(3,2,17,16) 178.1597 -DE/DX = 0.0007 ! ! D16 D(3,2,17,18) -2.7977 -DE/DX = 0.0007 ! ! D17 D(2,3,4,5) 5.7328 -DE/DX = -0.0008 ! ! D18 D(2,3,4,6) -174.9757 -DE/DX = -0.0007 ! ! D19 D(8,3,4,5) 178.3178 -DE/DX = 0.0005 ! ! D20 D(8,3,4,6) -2.3907 -DE/DX = 0.0005 ! ! D21 D(2,3,8,7) 176.844 -DE/DX = 0.0007 ! ! D22 D(2,3,8,9) -3.0562 -DE/DX = 0.0008 ! ! D23 D(4,3,8,7) 4.2166 -DE/DX = -0.0005 ! ! D24 D(4,3,8,9) -175.6836 -DE/DX = -0.0004 ! ! D25 D(3,4,6,7) -0.3911 -DE/DX = -0.0003 ! ! D26 D(3,4,6,12) 121.2976 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -122.9302 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 178.9008 -DE/DX = -0.0002 ! ! D29 D(5,4,6,12) -59.4104 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 56.3618 -DE/DX = -0.0001 ! ! D31 D(4,6,7,8) 2.7483 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 121.4779 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -115.5156 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -115.454 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 3.2756 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 126.2821 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 121.5684 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -119.7019 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 3.3046 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -4.2455 -DE/DX = 0.0003 ! ! D41 D(6,7,8,9) 175.6548 -DE/DX = 0.0002 ! ! D42 D(10,7,8,3) -126.7474 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 53.1529 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 117.4697 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -62.63 -DE/DX = 0.0001 ! ! D46 D(1,14,15,16) 0.0614 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.9282 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.6853 -DE/DX = -0.0002 ! ! D49 D(21,14,15,20) 0.1815 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0704 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.7662 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) -179.9372 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1006 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.4914 -DE/DX = 0.0002 ! ! D55 D(15,16,17,18) -179.5372 -DE/DX = 0.0002 ! ! D56 D(19,16,17,2) 179.6702 -DE/DX = 0.0002 ! ! D57 D(19,16,17,18) 0.6245 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01730866 RMS(Int)= 0.00735541 Iteration 2 RMS(Cart)= 0.00015903 RMS(Int)= 0.00735470 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00735470 Iteration 1 RMS(Cart)= 0.01016059 RMS(Int)= 0.00431766 Iteration 2 RMS(Cart)= 0.00596540 RMS(Int)= 0.00481267 Iteration 3 RMS(Cart)= 0.00350236 RMS(Int)= 0.00547957 Iteration 4 RMS(Cart)= 0.00205631 RMS(Int)= 0.00595877 Iteration 5 RMS(Cart)= 0.00120733 RMS(Int)= 0.00626302 Iteration 6 RMS(Cart)= 0.00070887 RMS(Int)= 0.00644835 Iteration 7 RMS(Cart)= 0.00041621 RMS(Int)= 0.00655925 Iteration 8 RMS(Cart)= 0.00024437 RMS(Int)= 0.00662505 Iteration 9 RMS(Cart)= 0.00014348 RMS(Int)= 0.00666391 Iteration 10 RMS(Cart)= 0.00008425 RMS(Int)= 0.00668681 Iteration 11 RMS(Cart)= 0.00004947 RMS(Int)= 0.00670027 Iteration 12 RMS(Cart)= 0.00002904 RMS(Int)= 0.00670819 Iteration 13 RMS(Cart)= 0.00001705 RMS(Int)= 0.00671284 Iteration 14 RMS(Cart)= 0.00001001 RMS(Int)= 0.00671558 Iteration 15 RMS(Cart)= 0.00000588 RMS(Int)= 0.00671718 Iteration 16 RMS(Cart)= 0.00000345 RMS(Int)= 0.00671812 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00671868 Iteration 18 RMS(Cart)= 0.00000119 RMS(Int)= 0.00671900 Iteration 19 RMS(Cart)= 0.00000070 RMS(Int)= 0.00671919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775946 -1.169961 1.315588 2 6 0 -0.022142 0.000619 1.423552 3 7 0 1.214188 -0.010876 2.154842 4 6 0 1.740746 1.102209 2.841973 5 8 0 1.198839 2.171022 2.968584 6 6 0 3.097979 0.726326 3.408620 7 6 0 3.315217 -0.730017 3.010111 8 6 0 2.105812 -1.105483 2.173286 9 8 0 1.937562 -2.159281 1.614880 10 1 0 4.211499 -0.904284 2.414084 11 1 0 3.362053 -1.406714 3.865207 12 1 0 3.840705 1.410584 2.994953 13 1 0 3.078174 0.889218 4.486862 14 6 0 -1.965090 -1.161365 0.597063 15 6 0 -2.412698 0.001520 -0.018454 16 6 0 -1.659270 1.164373 0.092976 17 6 0 -0.468086 1.172507 0.808039 18 1 0 0.100663 2.084044 0.896736 19 1 0 -1.995940 2.079217 -0.379656 20 1 0 -3.340649 0.002339 -0.577409 21 1 0 -2.541117 -2.075678 0.519986 22 1 0 -0.435298 -2.080317 1.782096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396472 0.000000 3 N 2.451216 1.436464 0.000000 4 C 3.718380 2.516584 1.410096 0.000000 5 O 4.218333 2.930625 2.328752 1.205012 0.000000 6 C 4.794161 3.768594 2.379936 1.518044 2.426419 7 C 4.450008 3.766824 2.379700 2.421628 3.591212 8 C 3.007380 2.512718 1.411913 2.335449 3.491502 9 O 2.903697 2.922706 2.330338 3.490245 4.596710 10 H 5.113891 4.441139 3.138353 3.211498 4.340633 11 H 4.866174 4.403980 3.080104 3.157584 4.275935 12 H 5.549139 4.402146 3.102407 2.127986 2.749258 13 H 5.399207 4.448082 3.118161 2.130666 2.734975 14 C 1.389394 2.410050 3.722648 4.888416 5.171012 15 C 2.414744 2.791799 4.228199 5.161846 5.164526 16 C 2.779237 2.409346 3.726830 4.372752 4.177469 17 C 2.416513 1.396797 2.458519 3.003459 2.905791 18 H 3.395943 2.152505 2.685416 2.727237 2.346510 19 H 3.862563 3.386445 4.593157 5.029539 4.628796 20 H 3.396384 3.875092 5.311488 6.222738 6.155014 21 H 2.137554 3.387135 4.586773 5.815922 6.165822 22 H 1.078156 2.151639 2.672514 3.998373 4.706595 6 7 8 9 10 6 C 0.000000 7 C 1.525430 0.000000 8 C 2.421977 1.517864 0.000000 9 O 3.590376 2.426396 1.204414 0.000000 10 H 2.210864 1.090384 2.128939 2.717450 0.000000 11 H 2.197286 1.091468 2.128727 2.767580 1.754922 12 H 1.091317 2.204209 3.164741 4.274399 2.415266 13 H 1.090656 2.204293 3.205769 4.340809 2.966055 14 C 6.091215 5.821555 4.365758 4.154814 6.443439 15 C 6.529758 6.520457 5.142578 5.124607 7.114612 16 C 5.815222 6.069919 4.863721 5.128359 6.643254 17 C 4.436092 4.773059 3.698389 4.187952 5.365720 18 H 4.139669 4.766409 3.977850 4.679288 5.303906 19 H 6.490714 6.898602 5.786553 6.116820 7.432265 20 H 7.607135 7.596525 6.201413 6.110502 8.173489 21 H 6.927831 6.504474 5.026791 4.611328 7.110387 22 H 4.796548 4.171055 2.749649 2.380055 4.834789 11 12 13 14 15 11 H 0.000000 12 H 2.987242 0.000000 13 H 2.395485 1.754727 0.000000 14 C 6.254551 6.787640 6.691034 0.000000 15 C 7.100260 7.083158 7.157901 1.389789 0.000000 16 C 6.786303 6.223490 6.467250 2.399310 1.390071 17 C 5.537925 4.837866 5.117611 2.780736 2.415744 18 H 5.624400 4.340965 4.814788 3.858734 3.389907 19 H 7.673244 6.775064 7.130619 3.384717 2.149647 20 H 8.163852 8.143511 8.224031 2.150756 1.083293 21 H 6.818023 7.681611 7.490204 1.083382 2.149688 22 H 4.383260 5.651692 5.336514 2.142204 3.389120 16 17 18 19 20 16 C 0.000000 17 C 1.389354 0.000000 18 H 2.142240 1.078074 0.000000 19 H 1.083359 2.137074 2.454577 0.000000 20 H 2.150993 3.397113 4.283600 2.482090 0.000000 21 H 3.384955 3.864083 4.942088 4.285992 2.482273 22 H 3.857363 3.395692 4.291040 4.940699 4.283198 21 22 21 H 0.000000 22 H 2.455080 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6156896 0.6160406 0.4654918 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.4910821695 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004524 0.027370 -0.011096 Rot= 0.999980 -0.005320 -0.000342 -0.003282 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892527077 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605111 0.001317874 0.001608569 2 6 -0.000232764 -0.000643974 0.000034504 3 7 0.001369895 0.001020198 -0.003009799 4 6 -0.001548846 -0.000395469 0.002496979 5 8 -0.000409997 -0.000519742 -0.000649225 6 6 -0.000071271 -0.000170680 0.000158225 7 6 0.000002177 -0.000023906 0.000192777 8 6 0.000339277 0.000210243 -0.000453725 9 8 -0.000967543 0.000408719 -0.000067855 10 1 0.000068554 0.000308120 0.000084148 11 1 0.000069307 -0.000229277 -0.000182293 12 1 0.000110818 -0.000301421 -0.000103366 13 1 -0.000045906 0.000278780 -0.000089074 14 6 0.000059246 -0.000384770 -0.000047239 15 6 0.000203344 0.000157860 0.000288331 16 6 -0.000072073 0.000204915 -0.000165489 17 6 0.000877929 -0.001160014 -0.000328234 18 1 0.000419418 0.000282324 0.000083202 19 1 -0.000054534 -0.000028534 0.000015244 20 1 0.000060512 -0.000000280 -0.000010075 21 1 -0.000016934 0.000065297 -0.000014973 22 1 0.000444502 -0.000396261 0.000159366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009799 RMS 0.000696448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038834 RMS 0.000480773 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00050 0.00508 0.00809 0.01747 0.01879 Eigenvalues --- 0.01955 0.02128 0.02240 0.02255 0.02292 Eigenvalues --- 0.02591 0.02759 0.02782 0.03533 0.03579 Eigenvalues --- 0.04751 0.05059 0.05487 0.07749 0.08572 Eigenvalues --- 0.08977 0.10357 0.13668 0.14970 0.15207 Eigenvalues --- 0.15862 0.15970 0.18918 0.20061 0.20877 Eigenvalues --- 0.21678 0.22152 0.23839 0.25360 0.26250 Eigenvalues --- 0.28288 0.29168 0.30223 0.31753 0.34461 Eigenvalues --- 0.34675 0.34712 0.34748 0.35564 0.35608 Eigenvalues --- 0.35637 0.35732 0.35965 0.36621 0.41073 Eigenvalues --- 0.42853 0.43451 0.46824 0.46909 0.48413 Eigenvalues --- 0.49960 0.66087 0.95376 1.000901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40522315D-04 EMin= 5.03696914D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01979380 RMS(Int)= 0.00016711 Iteration 2 RMS(Cart)= 0.00025517 RMS(Int)= 0.00002386 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002386 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000335 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000364 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63895 -0.00092 0.00000 -0.00244 -0.00242 2.63653 R2 2.62557 -0.00015 0.00000 -0.00003 -0.00003 2.62555 R3 2.03742 0.00054 0.00000 0.00151 0.00151 2.03893 R4 2.71452 -0.00176 0.00000 -0.00366 -0.00366 2.71087 R5 2.63956 -0.00107 0.00000 -0.00223 -0.00222 2.63735 R6 2.66469 -0.00093 0.00000 -0.00261 -0.00261 2.66208 R7 2.66813 -0.00114 0.00000 -0.00284 -0.00283 2.66530 R8 2.27714 -0.00034 0.00000 -0.00038 -0.00038 2.27676 R9 2.86869 0.00019 0.00000 0.00078 0.00077 2.86945 R10 2.88265 0.00030 0.00000 0.00160 0.00159 2.88424 R11 2.06229 -0.00007 0.00000 -0.00036 -0.00036 2.06193 R12 2.06104 -0.00005 0.00000 -0.00002 -0.00002 2.06102 R13 2.86835 0.00018 0.00000 0.00091 0.00091 2.86926 R14 2.06053 -0.00004 0.00000 0.00015 0.00015 2.06068 R15 2.06258 0.00000 0.00000 -0.00031 -0.00031 2.06227 R16 2.27601 -0.00019 0.00000 -0.00015 -0.00015 2.27586 R17 2.62632 0.00020 0.00000 0.00030 0.00029 2.62661 R18 2.04730 -0.00004 0.00000 -0.00023 -0.00023 2.04707 R19 2.62685 0.00005 0.00000 0.00037 0.00035 2.62721 R20 2.04713 -0.00005 0.00000 -0.00002 -0.00002 2.04710 R21 2.62550 -0.00004 0.00000 -0.00014 -0.00014 2.62535 R22 2.04725 -0.00001 0.00000 -0.00013 -0.00013 2.04713 R23 2.03726 0.00047 0.00000 0.00141 0.00141 2.03867 A1 2.09069 -0.00024 0.00000 -0.00102 -0.00100 2.08969 A2 2.09876 -0.00011 0.00000 -0.00149 -0.00150 2.09726 A3 2.09371 0.00035 0.00000 0.00251 0.00251 2.09621 A4 2.09121 -0.00035 0.00000 -0.00122 -0.00136 2.08985 A5 2.09078 0.00087 0.00000 0.00324 0.00313 2.09391 A6 2.10114 -0.00052 0.00000 -0.00232 -0.00246 2.09868 A7 2.16899 -0.00029 0.00000 -0.00238 -0.00241 2.16658 A8 2.16081 -0.00046 0.00000 -0.00197 -0.00200 2.15881 A9 1.94958 0.00081 0.00000 0.00314 0.00310 1.95268 A10 2.19373 -0.00079 0.00000 -0.00355 -0.00354 2.19019 A11 1.89684 -0.00033 0.00000 -0.00142 -0.00145 1.89540 A12 2.19257 0.00111 0.00000 0.00498 0.00499 2.19756 A13 1.84025 -0.00007 0.00000 0.00012 0.00008 1.84033 A14 1.88782 0.00019 0.00000 0.00153 0.00154 1.88936 A15 1.89211 -0.00012 0.00000 -0.00020 -0.00019 1.89192 A16 1.98521 -0.00018 0.00000 -0.00441 -0.00440 1.98081 A17 1.98608 0.00019 0.00000 0.00296 0.00297 1.98904 A18 1.86863 -0.00000 0.00000 0.00014 0.00014 1.86877 A19 1.84078 -0.00025 0.00000 -0.00040 -0.00043 1.84036 A20 1.99593 -0.00008 0.00000 -0.00661 -0.00660 1.98933 A21 1.97507 0.00018 0.00000 0.00560 0.00561 1.98068 A22 1.89025 0.00025 0.00000 0.00065 0.00065 1.89090 A23 1.88888 -0.00004 0.00000 0.00116 0.00116 1.89004 A24 1.86908 -0.00005 0.00000 -0.00019 -0.00019 1.86890 A25 1.89504 -0.00015 0.00000 -0.00101 -0.00101 1.89404 A26 2.19450 -0.00107 0.00000 -0.00390 -0.00390 2.19060 A27 2.19364 0.00122 0.00000 0.00491 0.00491 2.19855 A28 2.10582 -0.00031 0.00000 -0.00169 -0.00170 2.10413 A29 2.07903 0.00021 0.00000 0.00175 0.00175 2.08078 A30 2.09833 0.00011 0.00000 -0.00006 -0.00006 2.09827 A31 2.08277 0.00022 0.00000 0.00220 0.00218 2.08495 A32 2.10022 -0.00010 0.00000 -0.00097 -0.00096 2.09926 A33 2.10019 -0.00012 0.00000 -0.00122 -0.00122 2.09897 A34 2.10697 -0.00032 0.00000 -0.00174 -0.00175 2.10522 A35 2.09788 0.00010 0.00000 -0.00019 -0.00019 2.09768 A36 2.07834 0.00021 0.00000 0.00194 0.00194 2.08028 A37 2.08933 -0.00022 0.00000 -0.00098 -0.00097 2.08836 A38 2.09983 -0.00009 0.00000 -0.00123 -0.00124 2.09859 A39 2.09394 0.00031 0.00000 0.00218 0.00217 2.09611 D1 -3.13060 -0.00015 0.00000 0.01526 0.01529 -3.11531 D2 -0.00049 0.00011 0.00000 -0.01452 -0.01454 -0.01504 D3 0.00422 -0.00026 0.00000 0.01523 0.01526 0.01948 D4 3.13432 -0.00000 0.00000 -0.01455 -0.01457 3.11975 D5 0.00165 -0.00010 0.00000 0.00429 0.00428 0.00594 D6 3.14122 -0.00005 0.00000 0.00305 0.00304 -3.13893 D7 -3.13318 0.00001 0.00000 0.00433 0.00433 -3.12885 D8 0.00639 0.00005 0.00000 0.00309 0.00309 0.00947 D9 -2.61800 0.00204 0.00000 0.00000 0.00001 -2.61799 D10 0.62507 0.00120 0.00000 0.01599 0.01599 0.64106 D11 0.53516 0.00177 0.00000 0.02992 0.02988 0.56504 D12 -2.50496 0.00094 0.00000 0.04591 0.04586 -2.45910 D13 0.00031 -0.00007 0.00000 0.01599 0.01601 0.01633 D14 3.12766 -0.00006 0.00000 0.01330 0.01332 3.14098 D15 3.13035 0.00019 0.00000 -0.01395 -0.01396 3.11639 D16 -0.02549 0.00020 0.00000 -0.01664 -0.01665 -0.04214 D17 0.07575 -0.00064 0.00000 0.00246 0.00247 0.07823 D18 -3.07603 -0.00047 0.00000 0.00322 0.00323 -3.07280 D19 3.12662 0.00005 0.00000 -0.01206 -0.01207 3.11455 D20 -0.02516 0.00022 0.00000 -0.01130 -0.01132 -0.03648 D21 3.10851 0.00048 0.00000 -0.01195 -0.01196 3.09654 D22 -0.02899 0.00045 0.00000 -0.01446 -0.01447 -0.04346 D23 0.05713 -0.00021 0.00000 0.00252 0.00253 0.05967 D24 -3.08037 -0.00024 0.00000 0.00001 0.00003 -3.08034 D25 -0.01664 -0.00014 0.00000 0.01514 0.01514 -0.00150 D26 2.11305 -0.00030 0.00000 0.01081 0.01081 2.12385 D27 -2.14963 -0.00027 0.00000 0.01168 0.01168 -2.13795 D28 3.11477 0.00002 0.00000 0.01583 0.01583 3.13060 D29 -1.03873 -0.00014 0.00000 0.01151 0.01150 -1.02722 D30 0.98178 -0.00011 0.00000 0.01238 0.01238 0.99416 D31 0.04817 -0.00000 0.00000 -0.01324 -0.01324 0.03493 D32 2.12303 0.00009 0.00000 -0.01643 -0.01643 2.10660 D33 -2.01346 0.00010 0.00000 -0.01743 -0.01743 -2.03089 D34 -2.01737 -0.00009 0.00000 -0.01275 -0.01275 -2.03011 D35 0.05750 0.00001 0.00000 -0.01594 -0.01594 0.04156 D36 2.20419 0.00002 0.00000 -0.01694 -0.01694 2.18725 D37 2.11943 -0.00009 0.00000 -0.01176 -0.01176 2.10767 D38 -2.08889 0.00000 0.00000 -0.01496 -0.01496 -2.10384 D39 0.05781 0.00001 0.00000 -0.01595 -0.01596 0.04185 D40 -0.06456 0.00014 0.00000 0.00721 0.00721 -0.05735 D41 3.07295 0.00016 0.00000 0.00970 0.00971 3.08265 D42 -2.20852 0.00025 0.00000 0.01492 0.01492 -2.19361 D43 0.92898 0.00027 0.00000 0.01740 0.01741 0.94639 D44 2.05404 0.00020 0.00000 0.01419 0.01419 2.06823 D45 -1.09164 0.00022 0.00000 0.01668 0.01668 -1.07496 D46 -0.00261 0.00005 0.00000 0.00445 0.00445 0.00184 D47 3.14159 0.00002 0.00000 -0.00016 -0.00016 3.14142 D48 3.14103 0.00001 0.00000 0.00571 0.00570 -3.13645 D49 0.00205 -0.00003 0.00000 0.00109 0.00109 0.00313 D50 0.00243 -0.00001 0.00000 -0.00295 -0.00295 -0.00052 D51 -3.13961 0.00001 0.00000 -0.00511 -0.00510 3.13847 D52 3.14142 0.00002 0.00000 0.00167 0.00167 -3.14010 D53 -0.00063 0.00004 0.00000 -0.00049 -0.00049 -0.00111 D54 -0.00130 0.00002 0.00000 -0.00727 -0.00727 -0.00856 D55 -3.12869 0.00001 0.00000 -0.00456 -0.00455 -3.13324 D56 3.14074 -0.00000 0.00000 -0.00513 -0.00513 3.13561 D57 0.01335 -0.00001 0.00000 -0.00242 -0.00242 0.01093 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.067373 0.001800 NO RMS Displacement 0.019825 0.001200 NO Predicted change in Energy=-7.077954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786467 -1.166710 1.337457 2 6 0 -0.033098 0.002678 1.444787 3 7 0 1.203951 -0.011921 2.170990 4 6 0 1.730719 1.099644 2.857586 5 8 0 1.183832 2.165366 2.986878 6 6 0 3.091975 0.723656 3.415534 7 6 0 3.318735 -0.725065 2.992100 8 6 0 2.100655 -1.100579 2.167086 9 8 0 1.925485 -2.149157 1.601205 10 1 0 4.207840 -0.873451 2.378432 11 1 0 3.390032 -1.417682 3.832426 12 1 0 3.830905 1.416232 3.009477 13 1 0 3.074047 0.871758 4.495926 14 6 0 -1.968744 -1.160119 0.607694 15 6 0 -2.403842 -0.000068 -0.022316 16 6 0 -1.644263 1.159810 0.080356 17 6 0 -0.459192 1.167731 0.805364 18 1 0 0.119696 2.074511 0.885928 19 1 0 -1.970766 2.069815 -0.408327 20 1 0 -3.326288 -0.000066 -0.590285 21 1 0 -2.548457 -2.072061 0.531853 22 1 0 -0.449553 -2.074322 1.813764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395189 0.000000 3 N 2.447464 1.434530 0.000000 4 C 3.712597 2.512048 1.408714 0.000000 5 O 4.207778 2.921674 2.325222 1.204809 0.000000 6 C 4.788967 3.764271 2.377940 1.518450 2.429667 7 C 4.448099 3.762788 2.378047 2.422696 3.593387 8 C 3.004685 2.508345 1.410414 2.335514 3.489845 9 O 2.896455 2.913917 2.326595 3.488716 4.591867 10 H 5.110062 4.429994 3.131870 3.202940 4.330039 11 H 4.871448 4.408635 3.084717 3.168685 4.291911 12 H 5.548637 4.401922 3.105410 2.129339 2.751129 13 H 5.388400 4.440619 3.111828 2.130873 2.742910 14 C 1.389380 2.408225 3.718635 4.884114 5.163149 15 C 2.413698 2.787978 4.222191 5.157305 5.159046 16 C 2.780074 2.407587 3.722369 4.371170 4.178174 17 C 2.416577 1.395623 2.454090 3.001993 2.907543 18 H 3.395663 2.151316 2.679588 2.726389 2.356827 19 H 3.863343 3.385505 4.589698 5.030746 4.635519 20 H 3.395282 3.871256 5.305455 6.218561 6.150315 21 H 2.138520 3.386004 4.583832 5.812065 6.157347 22 H 1.078953 2.150235 2.667431 3.989638 4.692451 6 7 8 9 10 6 C 0.000000 7 C 1.526273 0.000000 8 C 2.422637 1.518347 0.000000 9 O 3.592429 2.429768 1.204335 0.000000 10 H 2.207144 1.090465 2.129901 2.727755 0.000000 11 H 2.201809 1.091305 2.129883 2.767363 1.754735 12 H 1.091129 2.201767 3.168237 4.280871 2.404776 13 H 1.090644 2.207082 3.203295 4.338725 2.969011 14 C 6.086333 5.816537 4.358355 4.138874 6.431786 15 C 6.522775 6.508472 5.127874 5.098772 7.088069 16 C 5.809095 6.054945 4.846464 5.099544 6.607753 17 C 4.429557 4.757859 3.681349 4.161945 5.331242 18 H 4.130152 4.744201 3.955599 4.648857 5.256517 19 H 6.485784 6.881358 5.767202 6.084301 7.389452 20 H 7.600293 7.583894 6.185947 6.082955 8.144886 21 H 6.924314 6.503165 5.023148 4.600610 7.105918 22 H 4.789235 4.172405 2.752558 2.385705 4.842752 11 12 13 14 15 11 H 0.000000 12 H 2.983736 0.000000 13 H 2.404499 1.754656 0.000000 14 C 6.259530 6.785432 6.684057 0.000000 15 C 7.101946 7.075998 7.154150 1.389943 0.000000 16 C 6.787166 6.214738 6.468592 2.401134 1.390258 17 C 5.537507 4.829575 5.117775 2.781494 2.414637 18 H 5.618929 4.326184 4.817353 3.860289 3.390727 19 H 7.673641 6.765201 7.137028 3.385968 2.149645 20 H 8.165719 8.135700 8.221552 2.150303 1.083280 21 H 6.825515 7.681346 7.482814 1.083262 2.149691 22 H 4.387321 5.651197 5.318754 2.144367 3.390127 16 17 18 19 20 16 C 0.000000 17 C 1.389278 0.000000 18 H 2.144102 1.078820 0.000000 19 H 1.083293 2.138144 2.458688 0.000000 20 H 2.150414 3.395855 4.284610 2.480919 0.000000 21 H 3.386208 3.864724 4.943528 4.286351 2.481406 22 H 3.858969 3.395272 4.289259 4.942231 4.284576 21 22 21 H 0.000000 22 H 2.459410 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168803 0.6172988 0.4676091 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0583108310 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.005001 0.006520 0.005615 Rot= 0.999999 -0.001063 0.000179 -0.000455 Ang= -0.13 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892597717 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001338861 0.000677148 0.002290444 2 6 0.001208068 -0.001347783 -0.002086567 3 7 0.001526844 0.001486249 -0.002555108 4 6 -0.001390093 -0.000761450 0.002379815 5 8 -0.000025356 0.000014585 -0.000035954 6 6 -0.000021084 -0.000059707 -0.000033180 7 6 0.000010384 0.000042542 -0.000006641 8 6 -0.000001036 -0.000022839 -0.000012960 9 8 0.000006877 0.000002220 0.000025912 10 1 -0.000000389 -0.000006486 0.000006392 11 1 0.000006550 -0.000017869 -0.000004020 12 1 0.000005374 0.000012278 0.000012256 13 1 0.000001460 0.000018121 0.000000581 14 6 0.000035938 -0.000037889 0.000033358 15 6 -0.000012099 0.000054382 -0.000020873 16 6 -0.000029519 0.000003766 -0.000026687 17 6 0.000006847 -0.000060649 0.000051867 18 1 0.000020541 0.000015271 0.000005299 19 1 -0.000000516 0.000002518 -0.000005846 20 1 -0.000000080 -0.000006351 0.000001520 21 1 -0.000007719 0.000004008 -0.000010384 22 1 -0.000002131 -0.000012066 -0.000009225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555108 RMS 0.000721947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002556193 RMS 0.000365483 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 36 out of 61 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= -7.06D-05 DEPred=-7.08D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.8719D+00 3.0740D-01 Trust test= 9.98D-01 RLast= 1.02D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00510 0.00813 0.01748 0.01879 Eigenvalues --- 0.01970 0.02119 0.02242 0.02257 0.02290 Eigenvalues --- 0.02588 0.02760 0.02781 0.03535 0.03582 Eigenvalues --- 0.04750 0.05063 0.05488 0.07748 0.08565 Eigenvalues --- 0.08983 0.10348 0.13648 0.14970 0.15208 Eigenvalues --- 0.15865 0.15970 0.18921 0.20063 0.20875 Eigenvalues --- 0.21657 0.22165 0.23835 0.25351 0.26217 Eigenvalues --- 0.28288 0.29152 0.30233 0.31754 0.34463 Eigenvalues --- 0.34674 0.34712 0.34748 0.35564 0.35608 Eigenvalues --- 0.35638 0.35732 0.35961 0.36609 0.41094 Eigenvalues --- 0.42862 0.43469 0.46733 0.46907 0.48393 Eigenvalues --- 0.49750 0.66183 0.95377 1.001011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59046024D-07 EMin= 5.04743096D-04 Quartic linear search produced a step of 0.00620. Iteration 1 RMS(Cart)= 0.00220238 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63653 -0.00002 -0.00002 0.00006 0.00004 2.63657 R2 2.62555 -0.00000 -0.00000 -0.00005 -0.00005 2.62550 R3 2.03893 0.00001 0.00001 0.00001 0.00001 2.03894 R4 2.71087 -0.00002 -0.00002 -0.00000 -0.00002 2.71084 R5 2.63735 -0.00005 -0.00001 -0.00004 -0.00005 2.63729 R6 2.66208 -0.00003 -0.00002 0.00014 0.00012 2.66220 R7 2.66530 -0.00001 -0.00002 0.00000 -0.00001 2.66528 R8 2.27676 0.00002 -0.00000 -0.00000 -0.00001 2.27675 R9 2.86945 0.00000 0.00000 -0.00003 -0.00002 2.86943 R10 2.88424 0.00002 0.00001 -0.00012 -0.00011 2.88413 R11 2.06193 0.00001 -0.00000 -0.00004 -0.00005 2.06189 R12 2.06102 0.00000 -0.00000 0.00009 0.00009 2.06110 R13 2.86926 0.00001 0.00001 0.00003 0.00003 2.86929 R14 2.06068 -0.00000 0.00000 0.00007 0.00007 2.06075 R15 2.06227 0.00001 -0.00000 -0.00005 -0.00005 2.06222 R16 2.27586 -0.00002 -0.00000 -0.00001 -0.00001 2.27586 R17 2.62661 0.00005 0.00000 0.00013 0.00013 2.62674 R18 2.04707 0.00000 -0.00000 0.00001 0.00001 2.04708 R19 2.62721 -0.00001 0.00000 -0.00007 -0.00007 2.62714 R20 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R21 2.62535 0.00003 -0.00000 0.00008 0.00007 2.62543 R22 2.04713 0.00000 -0.00000 0.00002 0.00002 2.04714 R23 2.03867 0.00002 0.00001 0.00003 0.00003 2.03871 A1 2.08969 -0.00003 -0.00001 -0.00002 -0.00002 2.08966 A2 2.09726 0.00002 -0.00001 0.00002 0.00001 2.09727 A3 2.09621 0.00000 0.00002 -0.00000 0.00001 2.09623 A4 2.08985 0.00006 -0.00001 0.00012 0.00011 2.08996 A5 2.09391 0.00004 0.00002 -0.00007 -0.00005 2.09386 A6 2.09868 -0.00006 -0.00002 -0.00005 -0.00006 2.09862 A7 2.16658 -0.00011 -0.00001 -0.00028 -0.00029 2.16629 A8 2.15881 0.00011 -0.00001 0.00029 0.00028 2.15908 A9 1.95268 0.00009 0.00002 0.00004 0.00006 1.95273 A10 2.19019 -0.00001 -0.00002 0.00003 0.00001 2.19019 A11 1.89540 -0.00005 -0.00001 -0.00008 -0.00009 1.89531 A12 2.19756 0.00006 0.00003 0.00005 0.00008 2.19764 A13 1.84033 0.00002 0.00000 0.00013 0.00012 1.84045 A14 1.88936 -0.00001 0.00001 0.00026 0.00027 1.88962 A15 1.89192 -0.00001 -0.00000 -0.00041 -0.00041 1.89150 A16 1.98081 0.00012 -0.00003 0.00058 0.00055 1.98136 A17 1.98904 -0.00011 0.00002 -0.00031 -0.00029 1.98875 A18 1.86877 -0.00001 0.00000 -0.00024 -0.00024 1.86853 A19 1.84036 0.00002 -0.00000 0.00008 0.00007 1.84043 A20 1.98933 0.00012 -0.00004 -0.00037 -0.00041 1.98892 A21 1.98068 -0.00012 0.00003 0.00061 0.00065 1.98132 A22 1.89090 -0.00001 0.00000 -0.00039 -0.00039 1.89052 A23 1.89004 -0.00001 0.00001 0.00024 0.00025 1.89029 A24 1.86890 -0.00001 -0.00000 -0.00018 -0.00018 1.86872 A25 1.89404 -0.00006 -0.00001 0.00006 0.00005 1.89409 A26 2.19060 0.00004 -0.00002 0.00006 0.00004 2.19063 A27 2.19855 0.00001 0.00003 -0.00012 -0.00009 2.19846 A28 2.10413 0.00001 -0.00001 0.00006 0.00005 2.10418 A29 2.08078 0.00001 0.00001 0.00010 0.00011 2.08089 A30 2.09827 -0.00002 -0.00000 -0.00016 -0.00016 2.09811 A31 2.08495 -0.00000 0.00001 -0.00003 -0.00002 2.08493 A32 2.09926 -0.00001 -0.00001 -0.00006 -0.00007 2.09919 A33 2.09897 0.00001 -0.00001 0.00009 0.00008 2.09906 A34 2.10522 -0.00002 -0.00001 -0.00007 -0.00008 2.10514 A35 2.09768 0.00001 -0.00000 0.00002 0.00002 2.09771 A36 2.08028 0.00001 0.00001 0.00004 0.00006 2.08033 A37 2.08836 0.00001 -0.00001 0.00012 0.00012 2.08848 A38 2.09859 -0.00001 -0.00001 -0.00011 -0.00012 2.09847 A39 2.09611 0.00000 0.00001 -0.00001 0.00000 2.09611 D1 -3.11531 -0.00050 0.00009 0.00002 0.00012 -3.11519 D2 -0.01504 0.00045 -0.00009 0.00024 0.00015 -0.01489 D3 0.01948 -0.00057 0.00009 -0.00034 -0.00025 0.01923 D4 3.11975 0.00038 -0.00009 -0.00012 -0.00021 3.11953 D5 0.00594 -0.00018 0.00003 -0.00011 -0.00009 0.00585 D6 -3.13893 -0.00013 0.00002 -0.00022 -0.00020 -3.13913 D7 -3.12885 -0.00011 0.00003 0.00025 0.00028 -3.12857 D8 0.00947 -0.00006 0.00002 0.00014 0.00016 0.00963 D9 -2.61799 0.00256 0.00000 0.00000 -0.00000 -2.61799 D10 0.64106 0.00150 0.00010 -0.00057 -0.00048 0.64058 D11 0.56504 0.00160 0.00019 -0.00022 -0.00003 0.56501 D12 -2.45910 0.00054 0.00028 -0.00079 -0.00051 -2.45961 D13 0.01633 -0.00045 0.00010 -0.00029 -0.00019 0.01614 D14 3.14098 -0.00039 0.00008 0.00005 0.00014 3.14112 D15 3.11639 0.00051 -0.00009 -0.00006 -0.00015 3.11624 D16 -0.04214 0.00057 -0.00010 0.00028 0.00017 -0.04197 D17 0.07823 -0.00062 0.00002 -0.00127 -0.00126 0.07697 D18 -3.07280 -0.00055 0.00002 -0.00138 -0.00136 -3.07417 D19 3.11455 0.00034 -0.00007 -0.00074 -0.00081 3.11374 D20 -0.03648 0.00041 -0.00007 -0.00085 -0.00092 -0.03740 D21 3.09654 0.00053 -0.00007 -0.00177 -0.00184 3.09470 D22 -0.04346 0.00058 -0.00009 -0.00152 -0.00161 -0.04507 D23 0.05967 -0.00041 0.00002 -0.00226 -0.00224 0.05743 D24 -3.08034 -0.00035 0.00000 -0.00201 -0.00201 -3.08235 D25 -0.00150 -0.00024 0.00009 0.00353 0.00363 0.00212 D26 2.12385 -0.00009 0.00007 0.00442 0.00449 2.12834 D27 -2.13795 -0.00011 0.00007 0.00405 0.00413 -2.13382 D28 3.13060 -0.00017 0.00010 0.00342 0.00352 3.13412 D29 -1.02722 -0.00002 0.00007 0.00431 0.00438 -1.02284 D30 0.99416 -0.00004 0.00008 0.00394 0.00402 0.99818 D31 0.03493 -0.00000 -0.00008 -0.00468 -0.00476 0.03017 D32 2.10660 0.00007 -0.00010 -0.00531 -0.00542 2.10119 D33 -2.03089 0.00006 -0.00011 -0.00536 -0.00547 -2.03635 D34 -2.03011 -0.00007 -0.00008 -0.00539 -0.00547 -2.03558 D35 0.04156 0.00000 -0.00010 -0.00603 -0.00612 0.03543 D36 2.18725 -0.00000 -0.00010 -0.00607 -0.00617 2.18108 D37 2.10767 -0.00006 -0.00007 -0.00528 -0.00535 2.10232 D38 -2.10384 0.00000 -0.00009 -0.00591 -0.00601 -2.10985 D39 0.04185 0.00000 -0.00010 -0.00596 -0.00606 0.03579 D40 -0.05735 0.00024 0.00004 0.00435 0.00440 -0.05295 D41 3.08265 0.00018 0.00006 0.00410 0.00416 3.08681 D42 -2.19361 0.00009 0.00009 0.00496 0.00505 -2.18855 D43 0.94639 0.00003 0.00011 0.00471 0.00482 0.95121 D44 2.06823 0.00011 0.00009 0.00524 0.00533 2.07356 D45 -1.07496 0.00005 0.00010 0.00499 0.00510 -1.06986 D46 0.00184 -0.00009 0.00003 0.00004 0.00007 0.00191 D47 3.14142 0.00003 -0.00000 -0.00008 -0.00008 3.14134 D48 -3.13645 -0.00015 0.00004 0.00015 0.00018 -3.13627 D49 0.00313 -0.00003 0.00001 0.00003 0.00004 0.00317 D50 -0.00052 0.00009 -0.00002 -0.00009 -0.00010 -0.00062 D51 3.13847 0.00015 -0.00003 -0.00013 -0.00016 3.13831 D52 -3.14010 -0.00003 0.00001 0.00003 0.00004 -3.14006 D53 -0.00111 0.00003 -0.00000 -0.00001 -0.00002 -0.00113 D54 -0.00856 0.00018 -0.00005 0.00021 0.00016 -0.00840 D55 -3.13324 0.00012 -0.00003 -0.00013 -0.00016 -3.13340 D56 3.13561 0.00012 -0.00003 0.00025 0.00022 3.13583 D57 0.01093 0.00006 -0.00001 -0.00008 -0.00010 0.01083 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009765 0.001800 NO RMS Displacement 0.002202 0.001200 NO Predicted change in Energy=-1.864750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787017 -1.166630 1.338036 2 6 0 -0.033118 0.002491 1.444846 3 7 0 1.203964 -0.012190 2.170966 4 6 0 1.730862 1.099795 2.856912 5 8 0 1.184618 2.166048 2.984497 6 6 0 3.091197 0.723275 3.416711 7 6 0 3.319666 -0.724362 2.990699 8 6 0 2.100266 -1.101175 2.168201 9 8 0 1.924076 -2.150852 1.604687 10 1 0 4.207269 -0.869641 2.374055 11 1 0 3.395200 -1.418425 3.829425 12 1 0 3.830637 1.417482 3.014451 13 1 0 3.070487 0.868692 4.497464 14 6 0 -1.969222 -1.159831 0.608207 15 6 0 -2.403870 0.000175 -0.022349 16 6 0 -1.643822 1.159749 0.079815 17 6 0 -0.458792 1.167414 0.804968 18 1 0 0.120622 2.073921 0.885067 19 1 0 -1.969849 2.069658 -0.409385 20 1 0 -3.326259 0.000197 -0.590410 21 1 0 -2.549342 -2.071533 0.532534 22 1 0 -0.450372 -2.074257 1.814522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395212 0.000000 3 N 2.447552 1.434517 0.000000 4 C 3.712598 2.511898 1.408778 0.000000 5 O 4.207721 2.921367 2.325280 1.204805 0.000000 6 C 4.788860 3.764190 2.377906 1.518438 2.429701 7 C 4.448791 3.762863 2.378096 2.422756 3.593458 8 C 3.004972 2.508514 1.410408 2.335605 3.489913 9 O 2.896519 2.914282 2.326608 3.488854 4.591982 10 H 5.109250 4.427745 3.129905 3.200691 4.327178 11 H 4.874562 4.411188 3.086988 3.171314 4.295233 12 H 5.550742 4.403915 3.107224 2.129507 2.750030 13 H 5.385616 4.438597 3.110057 2.130591 2.743849 14 C 1.389354 2.408205 3.718656 4.883974 5.162841 15 C 2.413772 2.788034 4.222233 5.157065 5.158427 16 C 2.780158 2.407680 3.722397 4.370853 4.177306 17 C 2.416538 1.395595 2.454012 3.001604 2.906615 18 H 3.395609 2.151235 2.679371 2.725796 2.355457 19 H 3.863436 3.385599 4.589705 5.030367 4.634478 20 H 3.395312 3.871311 5.305495 6.218329 6.149706 21 H 2.138567 3.386040 4.583957 5.812073 6.157245 22 H 1.078960 2.150266 2.667583 3.989858 4.692784 6 7 8 9 10 6 C 0.000000 7 C 1.526217 0.000000 8 C 2.422672 1.518364 0.000000 9 O 3.592521 2.429727 1.204331 0.000000 10 H 2.206837 1.090502 2.129659 2.728809 0.000000 11 H 2.202188 1.091279 2.130063 2.765884 1.754629 12 H 1.091104 2.202079 3.170798 4.284322 2.404764 13 H 1.090689 2.206865 3.201120 4.335904 2.970343 14 C 6.086182 5.817064 4.358640 4.139186 6.430510 15 C 6.522712 6.508631 5.128228 5.099537 7.085654 16 C 5.809113 6.054695 4.846785 5.100511 6.604334 17 C 4.429546 4.757412 3.681531 4.162750 5.327640 18 H 4.130107 4.743201 3.955585 4.649624 5.251888 19 H 6.485826 6.880849 5.767492 6.085379 7.385377 20 H 7.600237 7.584039 6.186285 6.083706 8.142402 21 H 6.924240 6.504052 5.023529 4.600790 7.105458 22 H 4.789144 4.173583 2.752767 2.384932 4.843325 11 12 13 14 15 11 H 0.000000 12 H 2.982643 0.000000 13 H 2.404707 1.754516 0.000000 14 C 6.262598 6.787556 6.681308 0.000000 15 C 7.104773 7.078135 7.152036 1.390013 0.000000 16 C 6.789573 6.216769 6.467229 2.401153 1.390224 17 C 5.539598 4.831516 5.116597 2.781399 2.414587 18 H 5.620372 4.327748 4.817021 3.860214 3.390705 19 H 7.675805 6.767099 7.136139 3.386015 2.149635 20 H 8.168564 8.137867 8.219435 2.150325 1.083280 21 H 6.828881 7.683571 7.479844 1.083266 2.149658 22 H 4.390714 5.653239 5.315597 2.144359 3.390210 16 17 18 19 20 16 C 0.000000 17 C 1.389318 0.000000 18 H 2.144155 1.078838 0.000000 19 H 1.083302 2.138222 2.458799 0.000000 20 H 2.150432 3.395857 4.284665 2.480986 0.000000 21 H 3.386164 3.864634 4.943457 4.286314 2.481263 22 H 3.859058 3.395247 4.289208 4.942328 4.284599 21 22 21 H 0.000000 22 H 2.459507 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168217 0.6173171 0.4675843 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0564365838 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000014 -0.001844 0.000158 Rot= 1.000000 0.000312 0.000016 0.000177 Ang= 0.04 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. SCF Done: E(RB3LYP) = -591.892597898 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001314108 0.000655387 0.002281191 2 6 0.001182223 -0.001388331 -0.002086917 3 7 0.001515055 0.001536755 -0.002519913 4 6 -0.001367131 -0.000800841 0.002328550 5 8 -0.000011769 0.000001425 -0.000003626 6 6 -0.000004760 0.000001017 -0.000005040 7 6 -0.000003488 0.000007116 0.000003547 8 6 -0.000012408 -0.000007011 -0.000004610 9 8 0.000008951 0.000000767 0.000002203 10 1 0.000000003 -0.000000268 0.000000811 11 1 0.000000159 0.000000618 0.000003259 12 1 0.000004888 0.000000031 -0.000000413 13 1 0.000002080 0.000000416 0.000001419 14 6 -0.000005429 0.000002065 -0.000002934 15 6 0.000000071 -0.000000808 -0.000003512 16 6 -0.000007203 0.000000863 -0.000003020 17 6 0.000018297 -0.000011592 0.000007476 18 1 -0.000001663 0.000004461 -0.000000976 19 1 0.000004662 0.000000140 0.000003033 20 1 -0.000000732 -0.000001540 0.000001648 21 1 0.000000747 0.000000325 0.000001931 22 1 -0.000008447 -0.000000995 -0.000004107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519913 RMS 0.000717545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561577 RMS 0.000365728 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 36 out of 61 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= -1.80D-07 DEPred=-1.86D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 2.34D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00056 0.00498 0.00811 0.01752 0.01880 Eigenvalues --- 0.01977 0.02132 0.02247 0.02256 0.02289 Eigenvalues --- 0.02597 0.02760 0.02781 0.03536 0.03580 Eigenvalues --- 0.04748 0.05059 0.05475 0.07794 0.08567 Eigenvalues --- 0.08982 0.10351 0.13735 0.14948 0.15195 Eigenvalues --- 0.15815 0.15970 0.18874 0.20088 0.20879 Eigenvalues --- 0.21619 0.22120 0.23927 0.25351 0.26086 Eigenvalues --- 0.28312 0.29161 0.30217 0.31731 0.34466 Eigenvalues --- 0.34667 0.34712 0.34748 0.35563 0.35612 Eigenvalues --- 0.35641 0.35722 0.35944 0.36685 0.41093 Eigenvalues --- 0.42805 0.43358 0.46644 0.46912 0.48335 Eigenvalues --- 0.49622 0.62741 0.95335 1.000621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.33398604D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79332 0.20668 Iteration 1 RMS(Cart)= 0.00053086 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63657 -0.00001 -0.00001 -0.00000 -0.00001 2.63656 R2 2.62550 0.00001 0.00001 -0.00000 0.00001 2.62550 R3 2.03894 -0.00000 -0.00000 0.00000 -0.00000 2.03894 R4 2.71084 0.00001 0.00000 0.00001 0.00001 2.71086 R5 2.63729 -0.00002 0.00001 -0.00004 -0.00002 2.63727 R6 2.66220 -0.00003 -0.00002 0.00001 -0.00001 2.66219 R7 2.66528 -0.00002 0.00000 -0.00002 -0.00002 2.66527 R8 2.27675 0.00001 0.00000 0.00000 0.00000 2.27676 R9 2.86943 0.00000 0.00000 -0.00002 -0.00001 2.86942 R10 2.88413 0.00002 0.00002 -0.00003 -0.00001 2.88412 R11 2.06189 0.00000 0.00001 0.00001 0.00002 2.06191 R12 2.06110 0.00000 -0.00002 0.00001 -0.00001 2.06109 R13 2.86929 0.00001 -0.00001 0.00002 0.00002 2.86931 R14 2.06075 -0.00000 -0.00001 0.00000 -0.00001 2.06074 R15 2.06222 0.00000 0.00001 0.00001 0.00002 2.06224 R16 2.27586 -0.00000 0.00000 -0.00000 -0.00000 2.27585 R17 2.62674 0.00001 -0.00003 0.00003 0.00000 2.62675 R18 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04707 R19 2.62714 0.00001 0.00001 -0.00002 -0.00000 2.62714 R20 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62543 0.00000 -0.00002 0.00003 0.00001 2.62544 R22 2.04714 -0.00000 -0.00000 -0.00000 -0.00001 2.04714 R23 2.03871 0.00000 -0.00001 0.00001 0.00000 2.03871 A1 2.08966 -0.00002 0.00000 -0.00001 -0.00001 2.08966 A2 2.09727 0.00002 -0.00000 0.00004 0.00004 2.09731 A3 2.09623 0.00000 -0.00000 -0.00003 -0.00004 2.09619 A4 2.08996 0.00002 -0.00002 0.00006 0.00004 2.08999 A5 2.09386 0.00004 0.00001 -0.00001 0.00000 2.09387 A6 2.09862 -0.00002 0.00001 -0.00005 -0.00004 2.09858 A7 2.16629 -0.00002 0.00006 -0.00013 -0.00007 2.16622 A8 2.15908 0.00004 -0.00006 0.00014 0.00009 2.15917 A9 1.95273 0.00007 -0.00001 0.00002 0.00001 1.95275 A10 2.19019 0.00000 -0.00000 -0.00004 -0.00005 2.19015 A11 1.89531 -0.00003 0.00002 -0.00000 0.00002 1.89533 A12 2.19764 0.00002 -0.00002 0.00005 0.00003 2.19767 A13 1.84045 -0.00000 -0.00003 -0.00001 -0.00003 1.84042 A14 1.88962 -0.00000 -0.00006 0.00003 -0.00003 1.88960 A15 1.89150 0.00001 0.00009 -0.00000 0.00008 1.89158 A16 1.98136 0.00012 -0.00011 0.00000 -0.00011 1.98125 A17 1.98875 -0.00012 0.00006 0.00002 0.00008 1.98883 A18 1.86853 -0.00000 0.00005 -0.00004 0.00001 1.86854 A19 1.84043 0.00002 -0.00001 0.00003 0.00001 1.84044 A20 1.98892 0.00012 0.00009 -0.00000 0.00008 1.98900 A21 1.98132 -0.00013 -0.00013 0.00001 -0.00013 1.98120 A22 1.89052 -0.00001 0.00008 -0.00001 0.00007 1.89059 A23 1.89029 -0.00000 -0.00005 0.00000 -0.00005 1.89024 A24 1.86872 0.00000 0.00004 -0.00002 0.00001 1.86873 A25 1.89409 -0.00004 -0.00001 -0.00003 -0.00004 1.89405 A26 2.19063 0.00003 -0.00001 0.00004 0.00003 2.19067 A27 2.19846 0.00001 0.00002 -0.00001 0.00001 2.19847 A28 2.10418 0.00000 -0.00001 0.00002 0.00001 2.10419 A29 2.08089 -0.00000 -0.00002 0.00002 -0.00001 2.08088 A30 2.09811 0.00000 0.00003 -0.00004 -0.00000 2.09811 A31 2.08493 0.00000 0.00000 -0.00002 -0.00001 2.08492 A32 2.09919 -0.00000 0.00001 -0.00002 -0.00001 2.09918 A33 2.09906 0.00000 -0.00002 0.00004 0.00002 2.09908 A34 2.10514 -0.00000 0.00002 -0.00002 -0.00000 2.10514 A35 2.09771 0.00001 -0.00000 0.00003 0.00003 2.09773 A36 2.08033 -0.00000 -0.00001 -0.00001 -0.00002 2.08031 A37 2.08848 -0.00001 -0.00002 0.00003 0.00001 2.08849 A38 2.09847 0.00001 0.00002 0.00000 0.00002 2.09849 A39 2.09611 0.00000 -0.00000 -0.00003 -0.00003 2.09608 D1 -3.11519 -0.00050 -0.00002 0.00002 -0.00000 -3.11519 D2 -0.01489 0.00045 -0.00003 -0.00004 -0.00007 -0.01496 D3 0.01923 -0.00056 0.00005 -0.00006 -0.00001 0.01922 D4 3.11953 0.00039 0.00004 -0.00012 -0.00008 3.11946 D5 0.00585 -0.00018 0.00002 0.00001 0.00002 0.00587 D6 -3.13913 -0.00012 0.00004 -0.00002 0.00003 -3.13910 D7 -3.12857 -0.00012 -0.00006 0.00009 0.00003 -3.12854 D8 0.00963 -0.00006 -0.00003 0.00007 0.00003 0.00967 D9 -2.61799 0.00256 0.00000 0.00000 0.00000 -2.61799 D10 0.64058 0.00150 0.00010 -0.00046 -0.00037 0.64021 D11 0.56501 0.00161 0.00001 0.00006 0.00006 0.56507 D12 -2.45961 0.00054 0.00010 -0.00041 -0.00030 -2.45991 D13 0.01614 -0.00045 0.00004 0.00004 0.00008 0.01622 D14 3.14112 -0.00039 -0.00003 0.00004 0.00001 3.14113 D15 3.11624 0.00051 0.00003 -0.00001 0.00002 3.11625 D16 -0.04197 0.00057 -0.00004 -0.00002 -0.00005 -0.04203 D17 0.07697 -0.00060 0.00026 -0.00011 0.00016 0.07712 D18 -3.07417 -0.00055 0.00028 -0.00008 0.00021 -3.07396 D19 3.11374 0.00035 0.00017 0.00032 0.00049 3.11423 D20 -0.03740 0.00040 0.00019 0.00035 0.00054 -0.03686 D21 3.09470 0.00054 0.00038 0.00008 0.00046 3.09516 D22 -0.04507 0.00060 0.00033 0.00007 0.00040 -0.04467 D23 0.05743 -0.00040 0.00046 -0.00033 0.00014 0.05757 D24 -3.08235 -0.00034 0.00041 -0.00034 0.00008 -3.08227 D25 0.00212 -0.00024 -0.00075 -0.00023 -0.00098 0.00114 D26 2.12834 -0.00010 -0.00093 -0.00022 -0.00114 2.12720 D27 -2.13382 -0.00009 -0.00085 -0.00025 -0.00111 -2.13493 D28 3.13412 -0.00018 -0.00073 -0.00020 -0.00093 3.13319 D29 -1.02284 -0.00004 -0.00091 -0.00019 -0.00109 -1.02394 D30 0.99818 -0.00004 -0.00083 -0.00022 -0.00105 0.99712 D31 0.03017 0.00000 0.00098 0.00004 0.00102 0.03120 D32 2.10119 0.00006 0.00112 0.00005 0.00117 2.10235 D33 -2.03635 0.00006 0.00113 0.00002 0.00115 -2.03521 D34 -2.03558 -0.00006 0.00113 0.00001 0.00114 -2.03444 D35 0.03543 0.00000 0.00127 0.00001 0.00128 0.03671 D36 2.18108 -0.00000 0.00128 -0.00002 0.00126 2.18234 D37 2.10232 -0.00006 0.00111 0.00004 0.00115 2.10347 D38 -2.10985 0.00000 0.00124 0.00005 0.00129 -2.10856 D39 0.03579 -0.00000 0.00125 0.00002 0.00127 0.03706 D40 -0.05295 0.00023 -0.00091 0.00016 -0.00075 -0.05370 D41 3.08681 0.00018 -0.00086 0.00017 -0.00069 3.08612 D42 -2.18855 0.00009 -0.00104 0.00016 -0.00089 -2.18944 D43 0.95121 0.00003 -0.00100 0.00017 -0.00083 0.95038 D44 2.07356 0.00010 -0.00110 0.00019 -0.00091 2.07264 D45 -1.06986 0.00004 -0.00105 0.00020 -0.00085 -1.07072 D46 0.00191 -0.00009 -0.00001 0.00002 0.00001 0.00192 D47 3.14134 0.00003 0.00002 0.00003 0.00004 3.14139 D48 -3.13627 -0.00015 -0.00004 0.00004 0.00001 -3.13626 D49 0.00317 -0.00003 -0.00001 0.00005 0.00004 0.00321 D50 -0.00062 0.00009 0.00002 -0.00002 0.00000 -0.00062 D51 3.13831 0.00015 0.00003 -0.00002 0.00001 3.13832 D52 -3.14006 -0.00003 -0.00001 -0.00003 -0.00003 -3.14009 D53 -0.00113 0.00003 0.00000 -0.00003 -0.00002 -0.00115 D54 -0.00840 0.00018 -0.00003 -0.00001 -0.00005 -0.00844 D55 -3.13340 0.00012 0.00003 -0.00001 0.00002 -3.13337 D56 3.13583 0.00012 -0.00005 -0.00001 -0.00006 3.13578 D57 0.01083 0.00006 0.00002 -0.00001 0.00001 0.01085 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002441 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.560472D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786868 -1.166727 1.337732 2 6 0 -0.033078 0.002437 1.444771 3 7 0 1.204065 -0.012248 2.170802 4 6 0 1.730792 1.099700 2.856924 5 8 0 1.184249 2.165763 2.984838 6 6 0 3.091352 0.723446 3.416337 7 6 0 3.319495 -0.724466 2.991102 8 6 0 2.100372 -1.101217 2.168148 9 8 0 1.924376 -2.150840 1.604476 10 1 0 4.207411 -0.870465 2.375092 11 1 0 3.394206 -1.418096 3.830274 12 1 0 3.830666 1.417274 3.013160 13 1 0 3.071265 0.869630 4.496993 14 6 0 -1.969123 -1.159859 0.607982 15 6 0 -2.403916 0.000249 -0.022292 16 6 0 -1.643945 1.159854 0.080072 17 6 0 -0.458856 1.167442 0.805142 18 1 0 0.120466 2.073996 0.885398 19 1 0 -1.970055 2.069860 -0.408884 20 1 0 -3.326366 0.000316 -0.590254 21 1 0 -2.549172 -2.071591 0.532150 22 1 0 -0.450135 -2.074458 1.813955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395206 0.000000 3 N 2.447579 1.434524 0.000000 4 C 3.712580 2.511852 1.408770 0.000000 5 O 4.207582 2.921245 2.325247 1.204807 0.000000 6 C 4.788939 3.764172 2.377909 1.518431 2.429714 7 C 4.448757 3.762881 2.378065 2.422719 3.593430 8 C 3.005002 2.508572 1.410399 2.335602 3.489902 9 O 2.896631 2.914401 2.326618 3.488856 4.591976 10 H 5.109472 4.428227 3.130232 3.201149 4.327814 11 H 4.874149 4.410761 3.086579 3.170749 4.294498 12 H 5.550291 4.403422 3.106787 2.129491 2.750374 13 H 5.386359 4.439034 3.110515 2.130640 2.743611 14 C 1.389356 2.408198 3.718675 4.883925 5.162650 15 C 2.413782 2.788037 4.222244 5.156985 5.158218 16 C 2.780156 2.407677 3.722383 4.370741 4.177104 17 C 2.416524 1.395582 2.453977 3.001493 2.906461 18 H 3.395607 2.151240 2.679340 2.725678 2.355357 19 H 3.863430 3.385580 4.589661 5.030206 4.634240 20 H 3.395316 3.871314 5.305506 6.218241 6.149478 21 H 2.138565 3.386030 4.583979 5.812035 6.157051 22 H 1.078959 2.150285 2.667664 3.989926 4.692723 6 7 8 9 10 6 C 0.000000 7 C 1.526212 0.000000 8 C 2.422687 1.518373 0.000000 9 O 3.592519 2.429739 1.204330 0.000000 10 H 2.206883 1.090495 2.129715 2.728637 0.000000 11 H 2.202104 1.091289 2.130042 2.766133 1.754639 12 H 1.091116 2.202007 3.170293 4.283663 2.404749 13 H 1.090683 2.206913 3.201622 4.336502 2.970054 14 C 6.086222 5.817071 4.358709 4.139370 6.430863 15 C 6.522664 6.508701 5.128339 5.099771 7.086270 16 C 5.808972 6.054791 4.846897 5.100727 6.605124 17 C 4.429385 4.757487 3.681609 4.162899 5.328401 18 H 4.129867 4.743329 3.955686 4.649775 5.252824 19 H 6.485598 6.880952 5.767598 6.085599 7.386278 20 H 7.600183 7.584121 6.186407 6.083963 8.143054 21 H 6.924325 6.504033 5.023582 4.600956 7.105670 22 H 4.789366 4.173519 2.752769 2.384956 4.843264 11 12 13 14 15 11 H 0.000000 12 H 2.982867 0.000000 13 H 2.404681 1.754527 0.000000 14 C 6.262200 6.787050 6.681971 0.000000 15 C 7.104378 7.077565 7.152437 1.390014 0.000000 16 C 6.789168 6.216159 6.467350 2.401145 1.390222 17 C 5.539180 4.830917 5.116660 2.781386 2.414590 18 H 5.619998 4.327151 4.816776 3.860202 3.390697 19 H 7.675388 6.766432 7.136041 3.386015 2.149646 20 H 8.168172 8.137288 8.219821 2.150321 1.083279 21 H 6.828501 7.683093 7.480646 1.083265 2.149657 22 H 4.390366 5.652923 5.316634 2.144339 3.390202 16 17 18 19 20 16 C 0.000000 17 C 1.389323 0.000000 18 H 2.144143 1.078840 0.000000 19 H 1.083299 2.138209 2.458751 0.000000 20 H 2.150443 3.395868 4.284664 2.481025 0.000000 21 H 3.386155 3.864619 4.943444 4.286319 2.481254 22 H 3.859055 3.395246 4.289228 4.942321 4.284578 21 22 21 H 0.000000 22 H 2.459469 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168298 0.6173222 0.4675806 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0573105136 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000026 0.000189 -0.000020 Rot= 1.000000 -0.000046 0.000002 -0.000027 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892597915 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320860 0.000650166 0.002278981 2 6 0.001201777 -0.001395254 -0.002090598 3 7 0.001500772 0.001531428 -0.002512445 4 6 -0.001370505 -0.000793035 0.002328568 5 8 -0.000003337 0.000005362 -0.000001524 6 6 -0.000005920 -0.000001210 -0.000002272 7 6 0.000002280 0.000001810 0.000001036 8 6 -0.000005411 0.000000023 -0.000002543 9 8 0.000004509 -0.000000187 0.000002173 10 1 0.000000071 -0.000001270 0.000000685 11 1 -0.000000379 -0.000001049 -0.000000100 12 1 0.000000537 0.000000564 0.000000262 13 1 0.000001536 0.000001038 0.000000040 14 6 -0.000004482 0.000003020 -0.000003004 15 6 -0.000000509 -0.000002114 0.000000127 16 6 -0.000001227 0.000000613 -0.000000759 17 6 0.000004256 -0.000001044 0.000002124 18 1 -0.000001107 0.000001138 -0.000001331 19 1 0.000002182 0.000000693 0.000000262 20 1 0.000000209 -0.000000470 0.000000121 21 1 0.000000432 -0.000000503 0.000001483 22 1 -0.000004824 0.000000280 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512445 RMS 0.000717344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560905 RMS 0.000365590 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 36 out of 61 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= -1.70D-08 DEPred=-1.56D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.99D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00056 0.00523 0.00814 0.01750 0.01888 Eigenvalues --- 0.01982 0.02145 0.02249 0.02261 0.02289 Eigenvalues --- 0.02599 0.02760 0.02781 0.03538 0.03588 Eigenvalues --- 0.04761 0.05054 0.05468 0.07813 0.08566 Eigenvalues --- 0.08992 0.10350 0.13525 0.14766 0.15143 Eigenvalues --- 0.15615 0.15961 0.18920 0.20032 0.20935 Eigenvalues --- 0.21617 0.22049 0.23945 0.25385 0.26068 Eigenvalues --- 0.28227 0.29159 0.30093 0.31719 0.34466 Eigenvalues --- 0.34657 0.34712 0.34750 0.35406 0.35582 Eigenvalues --- 0.35612 0.35698 0.35947 0.36574 0.41078 Eigenvalues --- 0.42733 0.43378 0.46660 0.46908 0.48224 Eigenvalues --- 0.49897 0.55106 0.95256 0.999581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.72919547D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97074 0.00705 0.02221 Iteration 1 RMS(Cart)= 0.00004309 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63656 -0.00001 -0.00000 -0.00001 -0.00001 2.63655 R2 2.62550 0.00000 0.00000 0.00001 0.00001 2.62551 R3 2.03894 -0.00000 -0.00000 -0.00000 -0.00000 2.03893 R4 2.71086 0.00001 0.00000 0.00001 0.00001 2.71087 R5 2.63727 -0.00001 0.00000 -0.00001 -0.00000 2.63727 R6 2.66219 -0.00002 -0.00000 -0.00000 -0.00001 2.66218 R7 2.66527 -0.00002 0.00000 -0.00000 -0.00000 2.66526 R8 2.27676 0.00001 0.00000 0.00001 0.00001 2.27676 R9 2.86942 0.00000 0.00000 -0.00002 -0.00001 2.86940 R10 2.88412 0.00002 0.00000 -0.00000 -0.00000 2.88412 R11 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R12 2.06109 0.00000 -0.00000 0.00000 0.00000 2.06109 R13 2.86931 0.00001 -0.00000 0.00001 0.00001 2.86932 R14 2.06074 0.00000 -0.00000 -0.00000 -0.00000 2.06073 R15 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R16 2.27585 -0.00000 0.00000 -0.00000 -0.00000 2.27585 R17 2.62675 0.00001 -0.00000 -0.00000 -0.00000 2.62674 R18 2.04707 0.00000 -0.00000 0.00000 0.00000 2.04707 R19 2.62714 0.00001 0.00000 0.00000 0.00000 2.62714 R20 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62544 0.00000 -0.00000 0.00000 0.00000 2.62544 R22 2.04714 -0.00000 -0.00000 -0.00000 -0.00000 2.04714 R23 2.03871 0.00000 -0.00000 0.00000 -0.00000 2.03871 A1 2.08966 -0.00002 0.00000 -0.00000 -0.00000 2.08966 A2 2.09731 0.00001 -0.00000 0.00003 0.00003 2.09734 A3 2.09619 0.00000 0.00000 -0.00003 -0.00003 2.09617 A4 2.08999 0.00001 -0.00000 0.00002 0.00002 2.09001 A5 2.09387 0.00003 0.00000 -0.00000 -0.00000 2.09386 A6 2.09858 -0.00001 0.00000 -0.00002 -0.00001 2.09857 A7 2.16622 0.00000 0.00001 -0.00003 -0.00002 2.16621 A8 2.15917 0.00002 -0.00001 0.00002 0.00002 2.15919 A9 1.95275 0.00007 -0.00000 0.00000 0.00000 1.95275 A10 2.19015 0.00002 0.00000 -0.00001 -0.00001 2.19014 A11 1.89533 -0.00003 0.00000 0.00000 0.00000 1.89533 A12 2.19767 0.00002 -0.00000 0.00001 0.00000 2.19767 A13 1.84042 0.00000 -0.00000 0.00000 -0.00000 1.84042 A14 1.88960 -0.00001 -0.00001 -0.00000 -0.00001 1.88959 A15 1.89158 0.00000 0.00001 0.00001 0.00002 1.89160 A16 1.98125 0.00012 -0.00001 0.00000 -0.00001 1.98124 A17 1.98883 -0.00012 0.00000 0.00001 0.00001 1.98884 A18 1.86854 -0.00000 0.00001 -0.00002 -0.00001 1.86853 A19 1.84044 0.00001 -0.00000 -0.00000 -0.00000 1.84044 A20 1.98900 0.00012 0.00001 0.00001 0.00001 1.98901 A21 1.98120 -0.00012 -0.00001 0.00001 -0.00000 1.98120 A22 1.89059 -0.00001 0.00001 0.00001 0.00001 1.89060 A23 1.89024 -0.00000 -0.00000 -0.00001 -0.00002 1.89022 A24 1.86873 0.00000 0.00000 -0.00001 -0.00001 1.86873 A25 1.89405 -0.00004 0.00000 -0.00001 -0.00001 1.89404 A26 2.19067 0.00002 -0.00000 0.00002 0.00002 2.19068 A27 2.19847 0.00001 0.00000 -0.00001 -0.00001 2.19846 A28 2.10419 -0.00000 -0.00000 0.00001 0.00001 2.10420 A29 2.08088 -0.00000 -0.00000 -0.00001 -0.00001 2.08087 A30 2.09811 0.00000 0.00000 0.00000 0.00001 2.09811 A31 2.08492 0.00001 0.00000 -0.00001 -0.00001 2.08492 A32 2.09918 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A33 2.09908 -0.00000 -0.00000 0.00001 0.00001 2.09909 A34 2.10514 -0.00000 0.00000 -0.00000 0.00000 2.10514 A35 2.09773 0.00000 -0.00000 0.00002 0.00002 2.09775 A36 2.08031 -0.00000 -0.00000 -0.00002 -0.00002 2.08029 A37 2.08849 -0.00001 -0.00000 0.00001 0.00000 2.08849 A38 2.09849 0.00001 0.00000 0.00002 0.00002 2.09851 A39 2.09608 0.00000 0.00000 -0.00002 -0.00002 2.09606 D1 -3.11519 -0.00050 -0.00000 0.00001 0.00001 -3.11518 D2 -0.01496 0.00045 -0.00000 0.00000 -0.00000 -0.01496 D3 0.01922 -0.00056 0.00001 0.00001 0.00002 0.01923 D4 3.11946 0.00039 0.00001 -0.00000 0.00001 3.11946 D5 0.00587 -0.00018 0.00000 0.00000 0.00001 0.00588 D6 -3.13910 -0.00012 0.00000 0.00000 0.00000 -3.13910 D7 -3.12854 -0.00012 -0.00001 0.00000 -0.00000 -3.12854 D8 0.00967 -0.00006 -0.00000 0.00000 -0.00000 0.00966 D9 -2.61799 0.00256 0.00000 0.00000 0.00000 -2.61799 D10 0.64021 0.00150 0.00002 -0.00001 0.00001 0.64022 D11 0.56507 0.00160 -0.00000 0.00001 0.00001 0.56508 D12 -2.45991 0.00054 0.00002 -0.00000 0.00001 -2.45989 D13 0.01622 -0.00045 0.00000 -0.00000 -0.00000 0.01622 D14 3.14113 -0.00039 -0.00000 -0.00000 -0.00001 3.14112 D15 3.11625 0.00051 0.00000 -0.00001 -0.00001 3.11625 D16 -0.04203 0.00057 -0.00000 -0.00001 -0.00001 -0.04204 D17 0.07712 -0.00060 0.00002 -0.00004 -0.00002 0.07711 D18 -3.07396 -0.00054 0.00002 -0.00003 -0.00000 -3.07396 D19 3.11423 0.00035 0.00000 -0.00002 -0.00002 3.11421 D20 -0.03686 0.00040 0.00000 -0.00001 -0.00001 -0.03686 D21 3.09516 0.00054 0.00003 0.00002 0.00005 3.09521 D22 -0.04467 0.00060 0.00002 0.00002 0.00004 -0.04463 D23 0.05757 -0.00040 0.00005 0.00001 0.00005 0.05762 D24 -3.08227 -0.00034 0.00004 0.00000 0.00005 -3.08222 D25 0.00114 -0.00023 -0.00005 0.00001 -0.00004 0.00110 D26 2.12720 -0.00009 -0.00007 0.00001 -0.00005 2.12715 D27 -2.13493 -0.00009 -0.00006 -0.00000 -0.00006 -2.13499 D28 3.13319 -0.00018 -0.00005 0.00002 -0.00003 3.13317 D29 -1.02394 -0.00004 -0.00007 0.00003 -0.00004 -1.02398 D30 0.99712 -0.00004 -0.00006 0.00001 -0.00005 0.99707 D31 0.03120 0.00000 0.00008 -0.00001 0.00007 0.03127 D32 2.10235 0.00006 0.00009 0.00000 0.00009 2.10244 D33 -2.03521 0.00006 0.00009 0.00000 0.00009 -2.03512 D34 -2.03444 -0.00006 0.00009 -0.00001 0.00008 -2.03436 D35 0.03671 0.00000 0.00010 0.00000 0.00010 0.03681 D36 2.18234 -0.00000 0.00010 0.00000 0.00010 2.18244 D37 2.10347 -0.00006 0.00009 0.00001 0.00009 2.10357 D38 -2.10856 0.00000 0.00010 0.00002 0.00012 -2.10844 D39 0.03706 -0.00000 0.00010 0.00002 0.00012 0.03718 D40 -0.05370 0.00024 -0.00008 -0.00000 -0.00008 -0.05378 D41 3.08612 0.00018 -0.00007 0.00000 -0.00007 3.08605 D42 -2.18944 0.00009 -0.00009 -0.00001 -0.00010 -2.18954 D43 0.95038 0.00003 -0.00008 -0.00001 -0.00009 0.95029 D44 2.07264 0.00010 -0.00009 0.00000 -0.00009 2.07255 D45 -1.07072 0.00004 -0.00009 0.00001 -0.00008 -1.07080 D46 0.00192 -0.00009 -0.00000 -0.00001 -0.00001 0.00191 D47 3.14139 0.00003 0.00000 -0.00001 -0.00001 3.14138 D48 -3.13626 -0.00015 -0.00000 -0.00000 -0.00001 -3.13627 D49 0.00321 -0.00003 -0.00000 -0.00000 -0.00000 0.00321 D50 -0.00062 0.00009 0.00000 0.00000 0.00001 -0.00061 D51 3.13832 0.00015 0.00000 -0.00000 0.00000 3.13832 D52 -3.14009 -0.00003 0.00000 0.00000 0.00000 -3.14009 D53 -0.00115 0.00003 0.00000 -0.00000 -0.00000 -0.00116 D54 -0.00844 0.00018 -0.00000 0.00000 -0.00000 -0.00845 D55 -3.13337 0.00012 0.00000 -0.00000 0.00000 -3.13337 D56 3.13578 0.00012 -0.00000 0.00001 0.00000 3.13578 D57 0.01085 0.00006 0.00000 0.00001 0.00001 0.01086 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.336971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.079 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4345 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3956 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4104 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2048 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5184 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5262 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0911 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0907 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5184 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0905 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0913 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.39 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3902 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0788 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.7285 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1672 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.103 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7479 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.9697 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.2398 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1154 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.7114 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.8841 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.4862 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.5944 -DE/DX = 0.0 ! ! A12 A(5,4,6) 125.917 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4485 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.2659 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3798 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5173 -DE/DX = 0.0001 ! ! A17 A(7,6,13) 113.9517 -DE/DX = -0.0001 ! ! A18 A(12,6,13) 107.0594 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4494 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.9612 -DE/DX = 0.0001 ! ! A21 A(6,7,11) 113.5143 -DE/DX = -0.0001 ! ! A22 A(8,7,10) 108.3227 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3028 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0704 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.521 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.5159 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.9631 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.5612 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.2259 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2127 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.4573 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.2744 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.2682 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.6157 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1912 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.1929 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.6615 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2349 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.0967 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.4874 -DE/DX = -0.0005 ! ! D2 D(14,1,2,17) -0.8569 -DE/DX = 0.0004 ! ! D3 D(22,1,2,3) 1.1012 -DE/DX = -0.0006 ! ! D4 D(22,1,2,17) 178.7316 -DE/DX = 0.0004 ! ! D5 D(2,1,14,15) 0.3365 -DE/DX = -0.0002 ! ! D6 D(2,1,14,21) -179.8573 -DE/DX = -0.0001 ! ! D7 D(22,1,14,15) -179.2523 -DE/DX = -0.0001 ! ! D8 D(22,1,14,21) 0.5539 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -149.9999 -DE/DX = 0.0026 ! ! D10 D(1,2,3,8) 36.6815 -DE/DX = 0.0015 ! ! D11 D(17,2,3,4) 32.3761 -DE/DX = 0.0016 ! ! D12 D(17,2,3,8) -140.9424 -DE/DX = 0.0005 ! ! D13 D(1,2,17,16) 0.9296 -DE/DX = -0.0004 ! ! D14 D(1,2,17,18) 179.9734 -DE/DX = -0.0004 ! ! D15 D(3,2,17,16) 178.5482 -DE/DX = 0.0005 ! ! D16 D(3,2,17,18) -2.4079 -DE/DX = 0.0006 ! ! D17 D(2,3,4,5) 4.4189 -DE/DX = -0.0006 ! ! D18 D(2,3,4,6) -176.1249 -DE/DX = -0.0005 ! ! D19 D(8,3,4,5) 178.432 -DE/DX = 0.0003 ! ! D20 D(8,3,4,6) -2.1117 -DE/DX = 0.0004 ! ! D21 D(2,3,8,7) 177.3398 -DE/DX = 0.0005 ! ! D22 D(2,3,8,9) -2.5593 -DE/DX = 0.0006 ! ! D23 D(4,3,8,7) 3.2982 -DE/DX = -0.0004 ! ! D24 D(4,3,8,9) -176.6009 -DE/DX = -0.0003 ! ! D25 D(3,4,6,7) 0.0655 -DE/DX = -0.0002 ! ! D26 D(3,4,6,12) 121.8795 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -122.3223 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 179.5188 -DE/DX = -0.0002 ! ! D29 D(5,4,6,12) -58.6672 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.131 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 1.7876 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 120.4559 -DE/DX = 0.0001 ! ! D33 D(4,6,7,11) -116.6089 -DE/DX = 0.0001 ! ! D34 D(12,6,7,8) -116.5649 -DE/DX = -0.0001 ! ! D35 D(12,6,7,10) 2.1034 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 125.0387 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 120.5201 -DE/DX = -0.0001 ! ! D38 D(13,6,7,10) -120.8116 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 2.1237 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -3.0768 -DE/DX = 0.0002 ! ! D41 D(6,7,8,9) 176.8218 -DE/DX = 0.0002 ! ! D42 D(10,7,8,3) -125.4458 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 54.4528 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 118.7538 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -61.3477 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1099 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) 179.9884 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.6944 -DE/DX = -0.0001 ! ! D49 D(21,14,15,20) 0.1841 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0355 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.8124 -DE/DX = 0.0002 ! ! D52 D(20,15,16,17) -179.9141 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0661 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.4838 -DE/DX = 0.0002 ! ! D55 D(15,16,17,18) -179.529 -DE/DX = 0.0001 ! ! D56 D(19,16,17,2) 179.6668 -DE/DX = 0.0001 ! ! D57 D(19,16,17,18) 0.6215 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01730099 RMS(Int)= 0.00735975 Iteration 2 RMS(Cart)= 0.00015799 RMS(Int)= 0.00735904 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00735904 Iteration 1 RMS(Cart)= 0.01016772 RMS(Int)= 0.00432529 Iteration 2 RMS(Cart)= 0.00597639 RMS(Int)= 0.00482092 Iteration 3 RMS(Cart)= 0.00351278 RMS(Int)= 0.00548960 Iteration 4 RMS(Cart)= 0.00206475 RMS(Int)= 0.00597073 Iteration 5 RMS(Cart)= 0.00121365 RMS(Int)= 0.00627659 Iteration 6 RMS(Cart)= 0.00071338 RMS(Int)= 0.00646313 Iteration 7 RMS(Cart)= 0.00041933 RMS(Int)= 0.00657488 Iteration 8 RMS(Cart)= 0.00024648 RMS(Int)= 0.00664127 Iteration 9 RMS(Cart)= 0.00014488 RMS(Int)= 0.00668052 Iteration 10 RMS(Cart)= 0.00008516 RMS(Int)= 0.00670367 Iteration 11 RMS(Cart)= 0.00005006 RMS(Int)= 0.00671730 Iteration 12 RMS(Cart)= 0.00002943 RMS(Int)= 0.00672533 Iteration 13 RMS(Cart)= 0.00001730 RMS(Int)= 0.00673005 Iteration 14 RMS(Cart)= 0.00001017 RMS(Int)= 0.00673282 Iteration 15 RMS(Cart)= 0.00000598 RMS(Int)= 0.00673445 Iteration 16 RMS(Cart)= 0.00000351 RMS(Int)= 0.00673541 Iteration 17 RMS(Cart)= 0.00000206 RMS(Int)= 0.00673598 Iteration 18 RMS(Cart)= 0.00000121 RMS(Int)= 0.00673631 Iteration 19 RMS(Cart)= 0.00000071 RMS(Int)= 0.00673650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793303 -1.155570 1.356647 2 6 0 -0.013496 0.000130 1.410865 3 7 0 1.223296 -0.009164 2.137598 4 6 0 1.715718 1.086214 2.873680 5 8 0 1.147877 2.137475 3.028939 6 6 0 3.073079 0.713567 3.443585 7 6 0 3.329385 -0.718479 2.980676 8 6 0 2.129154 -1.089708 2.127809 9 8 0 1.974352 -2.127860 1.537215 10 1 0 4.229239 -0.839425 2.376611 11 1 0 3.398101 -1.431143 3.804302 12 1 0 3.806977 1.432962 3.076731 13 1 0 3.032594 0.822544 4.528131 14 6 0 -1.987660 -1.147669 0.646837 15 6 0 -2.412871 0.002331 -0.008252 16 6 0 -1.633325 1.152006 0.052646 17 6 0 -0.435981 1.158507 0.757338 18 1 0 0.156467 2.058670 0.809270 19 1 0 -1.954721 2.055525 -0.451258 20 1 0 -3.345375 0.003510 -0.559579 21 1 0 -2.585889 -2.050021 0.608022 22 1 0 -0.466415 -2.054403 1.856102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395236 0.000000 3 N 2.447612 1.434532 0.000000 4 C 3.690823 2.511889 1.408599 0.000000 5 O 4.172396 2.921505 2.325561 1.204864 0.000000 6 C 4.774715 3.764026 2.376897 1.518581 2.430195 7 C 4.452536 3.762387 2.376871 2.423280 3.594131 8 C 3.023208 2.508526 1.410053 2.337069 3.491367 9 O 2.939025 2.914763 2.326675 3.490459 4.593624 10 H 5.134803 4.431514 3.127643 3.205144 4.333849 11 H 4.861566 4.406367 3.087021 3.167579 4.289490 12 H 5.551736 4.407282 3.104369 2.129514 2.751261 13 H 5.348713 4.435355 3.111260 2.130936 2.743861 14 C 1.389381 2.408009 3.718710 4.864574 5.128175 15 C 2.413852 2.787633 4.222146 5.150299 5.144151 16 C 2.780460 2.407368 3.722315 4.379344 4.191009 17 C 2.416981 1.395502 2.453930 3.018930 2.937202 18 H 3.396031 2.151370 2.679276 2.763825 2.432290 19 H 3.863746 3.385336 4.589652 5.046474 4.663111 20 H 3.395358 3.870928 5.305439 6.210812 6.133562 21 H 2.138655 3.385984 4.584168 5.785586 6.110399 22 H 1.078987 2.150460 2.667840 3.957354 4.642556 6 7 8 9 10 6 C 0.000000 7 C 1.526674 0.000000 8 C 2.423647 1.518468 0.000000 9 O 3.593767 2.430237 1.204378 0.000000 10 H 2.210639 1.090531 2.129530 2.729316 0.000000 11 H 2.198986 1.091317 2.130125 2.766254 1.754771 12 H 1.091200 2.205906 3.174809 4.290464 2.414999 13 H 1.090758 2.203963 3.199133 4.332475 2.970376 14 C 6.074297 5.822540 4.375477 4.177450 6.460415 15 C 6.520482 6.513582 5.136662 5.116044 7.107302 16 C 5.817297 6.058099 4.846425 5.096744 6.613340 17 C 4.441554 4.758601 3.675946 4.149472 5.327105 18 H 4.153980 4.742886 3.942376 4.621866 5.238606 19 H 6.499956 6.884405 5.763862 6.073906 7.390462 20 H 7.597767 7.589934 6.195777 6.102358 8.167406 21 H 6.906647 6.510988 5.046146 4.654595 7.144188 22 H 4.765478 4.178212 2.782345 2.462606 4.878142 11 12 13 14 15 11 H 0.000000 12 H 2.983227 0.000000 13 H 2.395126 1.754662 0.000000 14 C 6.249509 6.792781 6.644481 0.000000 15 C 7.096323 7.088747 7.134746 1.390124 0.000000 16 C 6.786960 6.230644 6.473740 2.401483 1.390378 17 C 5.539897 4.843305 5.134468 2.781792 2.414739 18 H 5.626474 4.342709 4.861074 3.860606 3.390924 19 H 7.675893 6.784649 7.154569 3.386347 2.149828 20 H 8.159421 8.149984 8.199640 2.150358 1.083295 21 H 6.812294 7.687291 7.428744 1.083339 2.149855 22 H 4.372461 5.649207 5.259242 2.144452 3.390378 16 17 18 19 20 16 C 0.000000 17 C 1.389340 0.000000 18 H 2.144266 1.078882 0.000000 19 H 1.083310 2.138204 2.458872 0.000000 20 H 2.150576 3.396007 4.284895 2.481213 0.000000 21 H 3.386561 3.865107 4.943922 4.286718 2.481350 22 H 3.859429 3.395732 4.289663 4.942719 4.284732 21 22 21 H 0.000000 22 H 2.459653 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6163636 0.6138321 0.4693407 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.6437072682 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004653 0.027177 -0.011068 Rot= 0.999980 -0.005301 -0.000316 -0.003292 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893085195 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272947 0.001141756 0.000851850 2 6 -0.000607945 -0.000380984 0.000515748 3 7 0.001183022 0.000765163 -0.002177974 4 6 -0.001222549 -0.000215178 0.001755039 5 8 -0.000303195 -0.000478684 -0.000581596 6 6 -0.000058215 -0.000157577 0.000160442 7 6 -0.000009008 -0.000054768 0.000191873 8 6 0.000247606 0.000188824 -0.000466551 9 8 -0.000835457 0.000340002 0.000012065 10 1 0.000051767 0.000306812 0.000090457 11 1 0.000068256 -0.000220660 -0.000195268 12 1 0.000112627 -0.000287762 -0.000114070 13 1 -0.000054241 0.000284543 -0.000075683 14 6 0.000049964 -0.000369538 -0.000039527 15 6 0.000187325 0.000164343 0.000259348 16 6 -0.000080501 0.000182361 -0.000164022 17 6 0.000753933 -0.001140141 -0.000243823 18 1 0.000415690 0.000245710 0.000070612 19 1 -0.000055334 -0.000023454 0.000019619 20 1 0.000057597 -0.000001344 -0.000013612 21 1 -0.000014597 0.000061149 -0.000013946 22 1 0.000386204 -0.000350573 0.000159020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177974 RMS 0.000541069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419417 RMS 0.000382914 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00056 0.00522 0.00814 0.01750 0.01888 Eigenvalues --- 0.01982 0.02145 0.02249 0.02261 0.02289 Eigenvalues --- 0.02598 0.02760 0.02781 0.03537 0.03588 Eigenvalues --- 0.04758 0.05055 0.05468 0.07815 0.08571 Eigenvalues --- 0.08994 0.10350 0.13526 0.14766 0.15141 Eigenvalues --- 0.15614 0.15961 0.18921 0.20027 0.20952 Eigenvalues --- 0.21623 0.22049 0.23946 0.25386 0.26073 Eigenvalues --- 0.28230 0.29157 0.30094 0.31713 0.34465 Eigenvalues --- 0.34656 0.34712 0.34750 0.35408 0.35582 Eigenvalues --- 0.35612 0.35698 0.35948 0.36573 0.41080 Eigenvalues --- 0.42734 0.43376 0.46651 0.46908 0.48228 Eigenvalues --- 0.49879 0.55086 0.95257 0.999571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11945962D-04 EMin= 5.55328014D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01633355 RMS(Int)= 0.00012493 Iteration 2 RMS(Cart)= 0.00018588 RMS(Int)= 0.00001927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001927 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000217 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 -0.00082 0.00000 -0.00212 -0.00211 2.63450 R2 2.62555 -0.00013 0.00000 -0.00007 -0.00007 2.62548 R3 2.03899 0.00048 0.00000 0.00133 0.00133 2.04032 R4 2.71087 -0.00142 0.00000 -0.00277 -0.00277 2.70810 R5 2.63712 -0.00101 0.00000 -0.00216 -0.00215 2.63497 R6 2.66187 -0.00080 0.00000 -0.00207 -0.00207 2.65980 R7 2.66461 -0.00101 0.00000 -0.00281 -0.00281 2.66181 R8 2.27686 -0.00035 0.00000 -0.00043 -0.00043 2.27643 R9 2.86970 0.00017 0.00000 0.00073 0.00072 2.87043 R10 2.88500 0.00028 0.00000 0.00134 0.00134 2.88633 R11 2.06207 -0.00008 0.00000 -0.00031 -0.00031 2.06176 R12 2.06123 -0.00005 0.00000 -0.00003 -0.00003 2.06121 R13 2.86949 0.00016 0.00000 0.00082 0.00082 2.87031 R14 2.06081 -0.00004 0.00000 0.00017 0.00017 2.06097 R15 2.06229 0.00000 0.00000 -0.00029 -0.00029 2.06200 R16 2.27594 -0.00019 0.00000 -0.00008 -0.00008 2.27586 R17 2.62695 0.00018 0.00000 0.00041 0.00040 2.62736 R18 2.04721 -0.00004 0.00000 -0.00021 -0.00021 2.04701 R19 2.62743 0.00002 0.00000 0.00021 0.00020 2.62763 R20 2.04713 -0.00004 0.00000 -0.00001 -0.00001 2.04712 R21 2.62547 -0.00002 0.00000 -0.00001 -0.00001 2.62546 R22 2.04716 -0.00001 0.00000 -0.00012 -0.00012 2.04704 R23 2.03879 0.00044 0.00000 0.00132 0.00132 2.04011 A1 2.08932 -0.00019 0.00000 -0.00095 -0.00094 2.08838 A2 2.09752 -0.00011 0.00000 -0.00140 -0.00140 2.09612 A3 2.09631 0.00030 0.00000 0.00235 0.00234 2.09865 A4 2.09000 -0.00017 0.00000 -0.00021 -0.00032 2.08967 A5 2.09458 0.00074 0.00000 0.00282 0.00274 2.09732 A6 2.09860 -0.00057 0.00000 -0.00267 -0.00279 2.09581 A7 2.16650 -0.00037 0.00000 -0.00277 -0.00277 2.16372 A8 2.15955 -0.00035 0.00000 -0.00075 -0.00076 2.15879 A9 1.95515 0.00074 0.00000 0.00308 0.00307 1.95822 A10 2.19085 -0.00065 0.00000 -0.00292 -0.00291 2.18795 A11 1.89416 -0.00031 0.00000 -0.00152 -0.00154 1.89262 A12 2.19815 0.00097 0.00000 0.00444 0.00445 2.20260 A13 1.84050 -0.00006 0.00000 0.00011 0.00009 1.84059 A14 1.88937 0.00019 0.00000 0.00140 0.00141 1.89077 A15 1.89173 -0.00013 0.00000 -0.00034 -0.00033 1.89140 A16 1.98620 -0.00021 0.00000 -0.00422 -0.00421 1.98198 A17 1.98388 0.00022 0.00000 0.00317 0.00317 1.98705 A18 1.86855 -0.00000 0.00000 -0.00001 -0.00001 1.86854 A19 1.84100 -0.00021 0.00000 -0.00030 -0.00033 1.84067 A20 1.99382 -0.00012 0.00000 -0.00646 -0.00646 1.98736 A21 1.97609 0.00021 0.00000 0.00573 0.00574 1.98183 A22 1.89019 0.00023 0.00000 0.00053 0.00053 1.89072 A23 1.89021 -0.00005 0.00000 0.00096 0.00096 1.89117 A24 1.86886 -0.00004 0.00000 -0.00029 -0.00028 1.86857 A25 1.89288 -0.00015 0.00000 -0.00098 -0.00099 1.89189 A26 2.19122 -0.00088 0.00000 -0.00306 -0.00306 2.18816 A27 2.19908 0.00104 0.00000 0.00405 0.00405 2.20313 A28 2.10412 -0.00029 0.00000 -0.00142 -0.00143 2.10269 A29 2.08090 0.00019 0.00000 0.00167 0.00168 2.08257 A30 2.09817 0.00010 0.00000 -0.00025 -0.00025 2.09792 A31 2.08508 0.00019 0.00000 0.00196 0.00194 2.08702 A32 2.09906 -0.00008 0.00000 -0.00095 -0.00094 2.09812 A33 2.09904 -0.00010 0.00000 -0.00100 -0.00099 2.09805 A34 2.10514 -0.00029 0.00000 -0.00171 -0.00172 2.10342 A35 2.09779 0.00009 0.00000 -0.00012 -0.00012 2.09767 A36 2.08026 0.00020 0.00000 0.00183 0.00183 2.08209 A37 2.08812 -0.00016 0.00000 -0.00065 -0.00064 2.08748 A38 2.09877 -0.00013 0.00000 -0.00143 -0.00144 2.09733 A39 2.09620 0.00029 0.00000 0.00206 0.00205 2.09825 D1 -3.13585 -0.00003 0.00000 0.01375 0.01379 -3.12206 D2 0.00335 -0.00000 0.00000 -0.01333 -0.01335 -0.00999 D3 -0.00389 -0.00011 0.00000 0.01355 0.01358 0.00969 D4 3.13532 -0.00008 0.00000 -0.01353 -0.01356 3.12176 D5 -0.00139 -0.00005 0.00000 0.00370 0.00370 0.00231 D6 3.13917 -0.00002 0.00000 0.00272 0.00271 -3.14130 D7 -3.13336 0.00003 0.00000 0.00393 0.00393 -3.12943 D8 0.00720 0.00006 0.00000 0.00294 0.00294 0.01015 D9 -2.51328 0.00129 0.00000 0.00000 0.00001 -2.51327 D10 0.70159 0.00074 0.00000 0.00793 0.00793 0.70952 D11 0.63071 0.00126 0.00000 0.02714 0.02711 0.65782 D12 -2.43761 0.00071 0.00000 0.03507 0.03504 -2.40257 D13 -0.00210 0.00004 0.00000 0.01480 0.01482 0.01272 D14 3.12522 0.00004 0.00000 0.01272 0.01274 3.13796 D15 3.13709 0.00007 0.00000 -0.01241 -0.01241 3.12469 D16 -0.01877 0.00006 0.00000 -0.01449 -0.01449 -0.03326 D17 0.05253 -0.00048 0.00000 0.00013 0.00013 0.05266 D18 -3.09622 -0.00034 0.00000 0.00092 0.00092 -3.09530 D19 3.12840 -0.00002 0.00000 -0.00710 -0.00710 3.12130 D20 -0.02035 0.00012 0.00000 -0.00631 -0.00631 -0.02666 D21 3.11728 0.00034 0.00000 -0.00945 -0.00946 3.10782 D22 -0.02019 0.00029 0.00000 -0.01227 -0.01228 -0.03246 D23 0.04110 -0.00011 0.00000 -0.00217 -0.00216 0.03894 D24 -3.09637 -0.00016 0.00000 -0.00499 -0.00497 -3.10134 D25 -0.00851 -0.00008 0.00000 0.01193 0.01192 0.00341 D26 2.12330 -0.00026 0.00000 0.00775 0.00775 2.13105 D27 -2.13885 -0.00024 0.00000 0.00830 0.00830 -2.13055 D28 3.12588 0.00005 0.00000 0.01268 0.01268 3.13856 D29 -1.02549 -0.00013 0.00000 0.00851 0.00851 -1.01699 D30 0.99554 -0.00011 0.00000 0.00906 0.00906 1.00460 D31 0.03128 0.00000 0.00000 -0.01278 -0.01278 0.01850 D32 2.10502 0.00008 0.00000 -0.01597 -0.01596 2.08905 D33 -2.03265 0.00009 0.00000 -0.01688 -0.01688 -2.04953 D34 -2.03686 -0.00007 0.00000 -0.01223 -0.01223 -2.04908 D35 0.03688 0.00000 0.00000 -0.01542 -0.01541 0.02146 D36 2.18240 0.00002 0.00000 -0.01633 -0.01633 2.16606 D37 2.10104 -0.00007 0.00000 -0.01136 -0.01137 2.08967 D38 -2.10841 0.00000 0.00000 -0.01455 -0.01455 -2.12297 D39 0.03711 0.00001 0.00000 -0.01547 -0.01547 0.02163 D40 -0.04416 0.00008 0.00000 0.00961 0.00961 -0.03455 D41 3.09329 0.00012 0.00000 0.01243 0.01243 3.10572 D42 -2.18570 0.00022 0.00000 0.01715 0.01715 -2.16855 D43 0.95174 0.00026 0.00000 0.01996 0.01997 0.97171 D44 2.07646 0.00017 0.00000 0.01670 0.01670 2.09316 D45 -1.06928 0.00022 0.00000 0.01952 0.01952 -1.04976 D46 -0.00182 0.00007 0.00000 0.00441 0.00440 0.00258 D47 -3.14061 0.00001 0.00000 -0.00002 -0.00002 -3.14064 D48 3.14081 0.00004 0.00000 0.00540 0.00540 -3.13698 D49 0.00202 -0.00002 0.00000 0.00097 0.00097 0.00299 D50 0.00310 -0.00003 0.00000 -0.00291 -0.00291 0.00019 D51 -3.13874 -0.00002 0.00000 -0.00488 -0.00487 3.13958 D52 -3.14129 0.00003 0.00000 0.00152 0.00152 -3.13978 D53 0.00005 0.00003 0.00000 -0.00045 -0.00044 -0.00039 D54 -0.00115 -0.00003 0.00000 -0.00668 -0.00667 -0.00782 D55 -3.12849 -0.00002 0.00000 -0.00457 -0.00456 -3.13305 D56 3.14069 -0.00003 0.00000 -0.00473 -0.00473 3.13597 D57 0.01335 -0.00002 0.00000 -0.00263 -0.00262 0.01073 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.056778 0.001800 NO RMS Displacement 0.016355 0.001200 NO Predicted change in Energy=-5.637042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801903 -1.152750 1.373521 2 6 0 -0.022694 0.001967 1.428557 3 7 0 1.215677 -0.010055 2.149649 4 6 0 1.707568 1.083848 2.886188 5 8 0 1.135300 2.132104 3.043723 6 6 0 3.068206 0.711110 3.449201 7 6 0 3.332428 -0.713476 2.965840 8 6 0 2.124076 -1.086270 2.124428 9 8 0 1.961587 -2.122009 1.531754 10 1 0 4.224866 -0.810966 2.346565 11 1 0 3.424072 -1.438765 3.775895 12 1 0 3.799155 1.436505 3.088823 13 1 0 3.029341 0.808378 4.534903 14 6 0 -1.990739 -1.146189 0.654559 15 6 0 -2.405833 0.001628 -0.011212 16 6 0 -1.621029 1.148188 0.042911 17 6 0 -0.428448 1.153830 0.755631 18 1 0 0.173248 2.049036 0.800993 19 1 0 -1.934049 2.047404 -0.473670 20 1 0 -3.333991 0.002280 -0.569813 21 1 0 -2.592120 -2.046306 0.615627 22 1 0 -0.477516 -2.049492 1.879844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394119 0.000000 3 N 2.445149 1.433067 0.000000 4 C 3.686187 2.507780 1.407505 0.000000 5 O 4.163243 2.913278 2.322644 1.204637 0.000000 6 C 4.770761 3.760259 2.375032 1.518964 2.433056 7 C 4.452093 3.759248 2.375206 2.424229 3.595937 8 C 3.021528 2.505417 1.408568 2.337342 3.490088 9 O 2.932810 2.908487 2.323473 3.489489 4.589801 10 H 5.131475 4.421014 3.120169 3.196608 4.323553 11 H 4.869504 4.412018 3.092394 3.178292 4.304145 12 H 5.551237 4.406916 3.106275 2.130766 2.753546 13 H 5.340299 4.428838 3.106228 2.131016 2.750139 14 C 1.389346 2.406354 3.715804 4.861143 5.121272 15 C 2.413020 2.784293 4.217202 5.146474 5.139180 16 C 2.781332 2.405932 3.718436 4.378118 4.191695 17 C 2.416934 1.394365 2.449707 3.017737 2.938995 18 H 3.395607 2.150051 2.673086 2.762927 2.441778 19 H 3.864565 3.384606 4.586471 5.047620 4.669061 20 H 3.394424 3.867580 5.300482 6.207339 6.129303 21 H 2.139562 3.385001 4.582452 5.782788 6.103148 22 H 1.079692 2.149188 2.664395 3.950334 4.630500 6 7 8 9 10 6 C 0.000000 7 C 1.527382 0.000000 8 C 2.424249 1.518903 0.000000 9 O 3.595521 2.433059 1.204334 0.000000 10 H 2.206894 1.090620 2.130366 2.739559 0.000000 11 H 2.203482 1.091161 2.131100 2.764390 1.754533 12 H 1.091035 2.203492 3.178104 4.296992 2.404850 13 H 1.090743 2.206776 3.196809 4.329685 2.973277 14 C 6.070627 5.819397 4.369875 4.164442 6.450505 15 C 6.514823 6.503988 5.124895 5.095580 7.084179 16 C 5.812295 6.045332 4.832320 5.074049 6.581762 17 C 4.435979 4.745108 3.661561 4.128651 5.295737 18 H 4.145338 4.722124 3.922672 4.596715 5.194614 19 H 6.495934 6.869387 5.747904 6.048282 7.352295 20 H 7.592302 7.579861 6.183395 6.080488 8.142663 21 H 6.904475 6.511545 5.043873 4.645565 7.140975 22 H 4.759827 4.180909 2.784941 2.464883 4.885097 11 12 13 14 15 11 H 0.000000 12 H 2.979922 0.000000 13 H 2.404487 1.754510 0.000000 14 C 6.256879 6.791084 6.639173 0.000000 15 C 7.099627 7.083146 7.131559 1.390337 0.000000 16 C 6.788265 6.224074 6.474520 2.403115 1.390484 17 C 5.539446 4.836974 5.134057 2.782276 2.413642 18 H 5.619845 4.330884 4.861953 3.861833 3.391640 19 H 7.676044 6.777476 7.159346 3.387500 2.149802 20 H 8.162917 8.143979 8.197556 2.149975 1.083288 21 H 6.822828 7.687332 7.423664 1.083229 2.149806 22 H 4.380684 5.648338 5.245456 2.146422 3.391400 16 17 18 19 20 16 C 0.000000 17 C 1.389334 0.000000 18 H 2.146077 1.079579 0.000000 19 H 1.083249 2.139273 2.462818 0.000000 20 H 2.150064 3.394857 4.285913 2.480245 0.000000 21 H 3.387597 3.865482 4.945044 4.286968 2.480392 22 H 3.860971 3.395223 4.287814 4.944196 4.286028 21 22 21 H 0.000000 22 H 2.463698 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6173583 0.6148384 0.4710727 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.1114468399 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004153 0.003678 0.005196 Rot= 1.000000 -0.000624 0.000205 -0.000200 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893141379 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853110 0.000551818 0.001529277 2 6 0.000797125 -0.001147651 -0.001397351 3 7 0.000992585 0.001235304 -0.001642447 4 6 -0.000910479 -0.000641152 0.001545895 5 8 -0.000005689 0.000014483 -0.000027151 6 6 -0.000005549 -0.000006056 0.000011061 7 6 0.000009495 0.000004104 0.000011654 8 6 -0.000009086 -0.000031370 -0.000033816 9 8 0.000002778 0.000014237 0.000006483 10 1 -0.000004710 0.000007854 -0.000003042 11 1 0.000001938 -0.000001717 0.000000379 12 1 0.000005725 0.000000928 0.000001765 13 1 0.000000114 0.000003591 0.000000385 14 6 -0.000012900 0.000014867 -0.000004177 15 6 -0.000012136 -0.000010594 -0.000011094 16 6 0.000006974 0.000003438 0.000007908 17 6 -0.000022530 -0.000017755 0.000002472 18 1 0.000015304 0.000010832 0.000009194 19 1 0.000001207 0.000005146 0.000000969 20 1 0.000006443 -0.000000272 -0.000002258 21 1 0.000004869 -0.000004191 0.000003418 22 1 -0.000008369 -0.000005843 -0.000009522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642447 RMS 0.000494229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712195 RMS 0.000244815 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 37 out of 61 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= -5.62D-05 DEPred=-5.64D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 1.8719D+00 2.7625D-01 Trust test= 9.97D-01 RLast= 9.21D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00523 0.00819 0.01750 0.01888 Eigenvalues --- 0.01999 0.02139 0.02249 0.02262 0.02290 Eigenvalues --- 0.02598 0.02761 0.02783 0.03531 0.03583 Eigenvalues --- 0.04757 0.05058 0.05471 0.07812 0.08564 Eigenvalues --- 0.09000 0.10340 0.13534 0.14767 0.15141 Eigenvalues --- 0.15614 0.15961 0.18923 0.20031 0.20954 Eigenvalues --- 0.21620 0.22057 0.23948 0.25385 0.26047 Eigenvalues --- 0.28234 0.29132 0.30102 0.31697 0.34466 Eigenvalues --- 0.34656 0.34712 0.34751 0.35406 0.35582 Eigenvalues --- 0.35612 0.35698 0.35949 0.36565 0.41082 Eigenvalues --- 0.42737 0.43382 0.46590 0.46909 0.48200 Eigenvalues --- 0.49711 0.55175 0.95258 0.999591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26234598D-07 EMin= 5.55071858D-04 Quartic linear search produced a step of 0.00385. Iteration 1 RMS(Cart)= 0.00155761 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 -0.00003 -0.00001 -0.00004 -0.00005 2.63446 R2 2.62548 0.00001 -0.00000 0.00001 0.00001 2.62550 R3 2.04032 -0.00000 0.00001 -0.00000 0.00000 2.04032 R4 2.70810 -0.00000 -0.00001 0.00003 0.00002 2.70813 R5 2.63497 -0.00001 -0.00001 -0.00002 -0.00002 2.63494 R6 2.65980 -0.00002 -0.00001 -0.00002 -0.00002 2.65978 R7 2.66181 -0.00001 -0.00001 0.00003 0.00002 2.66183 R8 2.27643 0.00001 -0.00000 0.00002 0.00002 2.27645 R9 2.87043 0.00001 0.00000 -0.00001 -0.00000 2.87042 R10 2.88633 0.00002 0.00001 -0.00000 -0.00000 2.88633 R11 2.06176 0.00000 -0.00000 -0.00004 -0.00004 2.06172 R12 2.06121 0.00000 -0.00000 0.00005 0.00005 2.06126 R13 2.87031 0.00002 0.00000 0.00006 0.00007 2.87038 R14 2.06097 -0.00000 0.00000 0.00003 0.00003 2.06101 R15 2.06200 0.00000 -0.00000 -0.00004 -0.00004 2.06196 R16 2.27586 -0.00002 -0.00000 -0.00002 -0.00002 2.27584 R17 2.62736 0.00000 0.00000 0.00000 0.00000 2.62736 R18 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R19 2.62763 0.00001 0.00000 0.00001 0.00001 2.62764 R20 2.04712 -0.00000 -0.00000 -0.00001 -0.00001 2.04711 R21 2.62546 -0.00001 -0.00000 0.00000 0.00000 2.62546 R22 2.04704 0.00000 -0.00000 0.00001 0.00001 2.04705 R23 2.04011 0.00002 0.00001 0.00003 0.00003 2.04014 A1 2.08838 -0.00001 -0.00000 0.00002 0.00001 2.08839 A2 2.09612 0.00002 -0.00001 0.00008 0.00007 2.09619 A3 2.09865 -0.00001 0.00001 -0.00010 -0.00009 2.09856 A4 2.08967 0.00004 -0.00000 0.00005 0.00005 2.08972 A5 2.09732 0.00001 0.00001 -0.00006 -0.00005 2.09727 A6 2.09581 -0.00004 -0.00001 0.00002 0.00001 2.09582 A7 2.16372 -0.00004 -0.00001 -0.00001 -0.00002 2.16370 A8 2.15879 0.00003 -0.00000 -0.00002 -0.00002 2.15877 A9 1.95822 0.00005 0.00001 0.00002 0.00003 1.95825 A10 2.18795 -0.00001 -0.00001 0.00002 0.00001 2.18796 A11 1.89262 -0.00002 -0.00001 0.00001 -0.00000 1.89262 A12 2.20260 0.00002 0.00002 -0.00003 -0.00001 2.20259 A13 1.84059 -0.00000 0.00000 -0.00000 -0.00000 1.84059 A14 1.89077 -0.00000 0.00001 0.00027 0.00028 1.89105 A15 1.89140 0.00000 -0.00000 -0.00024 -0.00024 1.89117 A16 1.98198 0.00008 -0.00002 0.00029 0.00028 1.98226 A17 1.98705 -0.00007 0.00001 -0.00027 -0.00026 1.98679 A18 1.86854 -0.00000 -0.00000 -0.00005 -0.00005 1.86849 A19 1.84067 0.00001 -0.00000 0.00005 0.00005 1.84071 A20 1.98736 0.00007 -0.00002 -0.00038 -0.00041 1.98695 A21 1.98183 -0.00008 0.00002 0.00036 0.00038 1.98220 A22 1.89072 -0.00001 0.00000 -0.00026 -0.00026 1.89046 A23 1.89117 -0.00000 0.00000 0.00024 0.00024 1.89142 A24 1.86857 0.00000 -0.00000 0.00000 0.00000 1.86857 A25 1.89189 -0.00003 -0.00000 -0.00004 -0.00004 1.89185 A26 2.18816 0.00002 -0.00001 0.00002 0.00001 2.18818 A27 2.20313 0.00002 0.00002 0.00001 0.00003 2.20316 A28 2.10269 0.00001 -0.00001 0.00005 0.00004 2.10273 A29 2.08257 -0.00001 0.00001 -0.00007 -0.00006 2.08251 A30 2.09792 0.00000 -0.00000 0.00002 0.00002 2.09794 A31 2.08702 -0.00001 0.00001 -0.00007 -0.00006 2.08696 A32 2.09812 0.00001 -0.00000 0.00003 0.00002 2.09814 A33 2.09805 0.00000 -0.00000 0.00004 0.00004 2.09809 A34 2.10342 -0.00000 -0.00001 0.00000 -0.00000 2.10342 A35 2.09767 0.00001 -0.00000 0.00003 0.00003 2.09770 A36 2.08209 -0.00000 0.00001 -0.00004 -0.00003 2.08206 A37 2.08748 0.00001 -0.00000 0.00006 0.00006 2.08754 A38 2.09733 -0.00001 -0.00001 -0.00007 -0.00008 2.09725 A39 2.09825 0.00001 0.00001 0.00001 0.00002 2.09827 D1 -3.12206 -0.00034 0.00005 -0.00013 -0.00008 -3.12214 D2 -0.00999 0.00031 -0.00005 0.00018 0.00012 -0.00987 D3 0.00969 -0.00038 0.00005 -0.00031 -0.00026 0.00943 D4 3.12176 0.00026 -0.00005 -0.00000 -0.00006 3.12170 D5 0.00231 -0.00012 0.00001 -0.00001 0.00000 0.00232 D6 -3.14130 -0.00008 0.00001 -0.00010 -0.00009 -3.14139 D7 -3.12943 -0.00007 0.00002 0.00017 0.00018 -3.12924 D8 0.01015 -0.00004 0.00001 0.00008 0.00009 0.01024 D9 -2.51327 0.00171 0.00000 0.00000 -0.00000 -2.51327 D10 0.70952 0.00101 0.00003 0.00010 0.00013 0.70965 D11 0.65782 0.00107 0.00010 -0.00031 -0.00020 0.65762 D12 -2.40257 0.00036 0.00013 -0.00021 -0.00007 -2.40265 D13 0.01272 -0.00031 0.00006 -0.00017 -0.00011 0.01261 D14 3.13796 -0.00027 0.00005 -0.00017 -0.00012 3.13784 D15 3.12469 0.00034 -0.00005 0.00014 0.00009 3.12478 D16 -0.03326 0.00038 -0.00006 0.00014 0.00008 -0.03318 D17 0.05266 -0.00041 0.00000 -0.00162 -0.00162 0.05105 D18 -3.09530 -0.00037 0.00000 -0.00166 -0.00165 -3.09696 D19 3.12130 0.00022 -0.00003 -0.00171 -0.00174 3.11957 D20 -0.02666 0.00026 -0.00002 -0.00175 -0.00177 -0.02844 D21 3.10782 0.00036 -0.00004 -0.00045 -0.00048 3.10733 D22 -0.03246 0.00040 -0.00005 -0.00017 -0.00022 -0.03269 D23 0.03894 -0.00026 -0.00001 -0.00036 -0.00037 0.03857 D24 -3.10134 -0.00023 -0.00002 -0.00009 -0.00010 -3.10145 D25 0.00341 -0.00015 0.00005 0.00307 0.00312 0.00653 D26 2.13105 -0.00007 0.00003 0.00356 0.00359 2.13464 D27 -2.13055 -0.00007 0.00003 0.00352 0.00355 -2.12700 D28 3.13856 -0.00011 0.00005 0.00303 0.00308 -3.14154 D29 -1.01699 -0.00002 0.00003 0.00352 0.00355 -1.01343 D30 1.00460 -0.00002 0.00003 0.00348 0.00352 1.00812 D31 0.01850 -0.00000 -0.00005 -0.00317 -0.00322 0.01528 D32 2.08905 0.00004 -0.00006 -0.00368 -0.00374 2.08532 D33 -2.04953 0.00004 -0.00007 -0.00369 -0.00376 -2.05329 D34 -2.04908 -0.00004 -0.00005 -0.00366 -0.00371 -2.05279 D35 0.02146 -0.00000 -0.00006 -0.00417 -0.00423 0.01724 D36 2.16606 -0.00000 -0.00006 -0.00419 -0.00425 2.16181 D37 2.08967 -0.00004 -0.00004 -0.00361 -0.00366 2.08602 D38 -2.12297 0.00000 -0.00006 -0.00412 -0.00417 -2.12714 D39 0.02163 -0.00000 -0.00006 -0.00414 -0.00420 0.01744 D40 -0.03455 0.00015 0.00004 0.00227 0.00230 -0.03224 D41 3.10572 0.00012 0.00005 0.00199 0.00204 3.10776 D42 -2.16855 0.00007 0.00007 0.00283 0.00290 -2.16565 D43 0.97171 0.00003 0.00008 0.00256 0.00264 0.97435 D44 2.09316 0.00007 0.00006 0.00284 0.00291 2.09607 D45 -1.04976 0.00003 0.00008 0.00257 0.00264 -1.04712 D46 0.00258 -0.00007 0.00002 -0.00016 -0.00014 0.00244 D47 -3.14064 0.00002 -0.00000 -0.00013 -0.00013 -3.14076 D48 -3.13698 -0.00010 0.00002 -0.00007 -0.00005 -3.13703 D49 0.00299 -0.00002 0.00000 -0.00004 -0.00003 0.00296 D50 0.00019 0.00007 -0.00001 0.00016 0.00015 0.00035 D51 3.13958 0.00010 -0.00002 0.00012 0.00011 3.13968 D52 -3.13978 -0.00002 0.00001 0.00013 0.00014 -3.13964 D53 -0.00039 0.00002 -0.00000 0.00009 0.00009 -0.00030 D54 -0.00782 0.00012 -0.00003 -0.00000 -0.00003 -0.00784 D55 -3.13305 0.00008 -0.00002 0.00000 -0.00002 -3.13306 D56 3.13597 0.00008 -0.00002 0.00004 0.00002 3.13599 D57 0.01073 0.00004 -0.00001 0.00004 0.00003 0.01076 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008290 0.001800 NO RMS Displacement 0.001557 0.001200 NO Predicted change in Energy=-9.375631D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802121 -1.152549 1.374011 2 6 0 -0.022603 0.001961 1.428409 3 7 0 1.215839 -0.009980 2.149404 4 6 0 1.708033 1.084194 2.885315 5 8 0 1.136708 2.133246 3.041037 6 6 0 3.067584 0.710601 3.450376 7 6 0 3.332852 -0.713152 2.965138 8 6 0 2.124036 -1.086388 2.124523 9 8 0 1.961209 -2.122412 1.532468 10 1 0 4.224561 -0.808449 2.344443 11 1 0 3.426713 -1.439446 3.774010 12 1 0 3.799309 1.436772 3.093210 13 1 0 3.026196 0.805686 4.536206 14 6 0 -1.991066 -1.146011 0.655214 15 6 0 -2.406001 0.001579 -0.011052 16 6 0 -1.620953 1.147999 0.042578 17 6 0 -0.428265 1.153629 0.755120 18 1 0 0.173655 2.048724 0.800102 19 1 0 -1.933815 2.047117 -0.474279 20 1 0 -3.334179 0.002160 -0.569607 21 1 0 -2.592600 -2.046047 0.616759 22 1 0 -0.477888 -2.049235 1.880533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394095 0.000000 3 N 2.445171 1.433079 0.000000 4 C 3.686181 2.507768 1.407493 0.000000 5 O 4.163470 2.913236 2.322647 1.204645 0.000000 6 C 4.770455 3.760290 2.375021 1.518962 2.433056 7 C 4.452276 3.759256 2.375209 2.424224 3.595941 8 C 3.021595 2.505422 1.408579 2.337368 3.490108 9 O 2.932871 2.908488 2.323479 3.489501 4.589794 10 H 5.131050 4.419761 3.118974 3.194926 4.321302 11 H 4.870867 4.413308 3.093652 3.180001 4.306449 12 H 5.552782 4.408770 3.107760 2.130955 2.752679 13 H 5.337619 4.427138 3.104759 2.130860 2.751020 14 C 1.389353 2.406349 3.715833 4.861121 5.121391 15 C 2.413057 2.784355 4.217278 5.146481 5.139070 16 C 2.781317 2.405962 3.718471 4.378056 4.191201 17 C 2.416868 1.394352 2.449712 3.017668 2.938402 18 H 3.395535 2.150006 2.673018 2.762742 2.440574 19 H 3.864553 3.384614 4.586467 5.047489 4.668295 20 H 3.394455 3.867636 5.300551 6.207349 6.129201 21 H 2.139530 3.384967 4.582443 5.782751 6.103389 22 H 1.079693 2.149211 2.664502 3.950471 4.631073 6 7 8 9 10 6 C 0.000000 7 C 1.527382 0.000000 8 C 2.424322 1.518939 0.000000 9 O 3.595609 2.433098 1.204320 0.000000 10 H 2.206626 1.090637 2.130216 2.740176 0.000000 11 H 2.203728 1.091140 2.131297 2.763812 1.754531 12 H 1.091015 2.203669 3.179816 4.299106 2.404685 13 H 1.090771 2.206617 3.195317 4.327863 2.974111 14 C 6.070410 5.819555 4.369953 4.164542 6.449919 15 C 6.514932 6.504075 5.124997 5.095715 7.082998 16 C 5.812641 6.045282 4.832383 5.074174 6.579993 17 C 4.436399 4.745003 3.661582 4.128716 5.293816 18 H 4.146004 4.721850 3.922628 4.596747 5.192135 19 H 6.496398 6.869240 5.747937 6.048406 7.350173 20 H 7.592413 7.579934 6.183477 6.080597 8.141457 21 H 6.904070 6.511719 5.043903 4.645593 7.140744 22 H 4.759357 4.181295 2.785070 2.464893 4.885467 11 12 13 14 15 11 H 0.000000 12 H 2.979085 0.000000 13 H 2.404574 1.754484 0.000000 14 C 6.258221 6.792866 6.636576 0.000000 15 C 7.100973 7.085344 7.129720 1.390340 0.000000 16 C 6.789507 6.226475 6.473475 2.403079 1.390488 17 C 5.540631 4.839341 5.133321 2.782206 2.413644 18 H 5.620841 4.333382 4.862161 3.861779 3.391666 19 H 7.677197 6.779986 7.158759 3.387491 2.149829 20 H 8.164246 8.146226 8.195692 2.149985 1.083282 21 H 6.824100 7.688911 7.420601 1.083231 2.149823 22 H 4.382124 5.649535 5.242307 2.146376 3.391394 16 17 18 19 20 16 C 0.000000 17 C 1.389336 0.000000 18 H 2.146105 1.079596 0.000000 19 H 1.083253 2.139258 2.462819 0.000000 20 H 2.150084 3.394867 4.285957 2.480314 0.000000 21 H 3.387583 3.865413 4.944991 4.286999 2.480435 22 H 3.860957 3.395196 4.287786 4.944185 4.286002 21 22 21 H 0.000000 22 H 2.463563 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6173774 0.6148401 0.4710612 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.1114920852 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000032 -0.000994 -0.000247 Rot= 1.000000 0.000205 -0.000028 0.000106 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893141473 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860368 0.000523427 0.001517438 2 6 0.000800211 -0.001130675 -0.001392500 3 7 0.000975464 0.001221401 -0.001651065 4 6 -0.000902218 -0.000623638 0.001533935 5 8 -0.000006187 -0.000001291 -0.000000803 6 6 0.000002930 -0.000001759 -0.000001013 7 6 0.000005698 -0.000003625 0.000006259 8 6 -0.000002314 -0.000004609 -0.000002541 9 8 0.000002064 0.000005294 0.000001874 10 1 0.000000159 -0.000000560 -0.000003330 11 1 -0.000001597 0.000002464 0.000000398 12 1 -0.000000643 -0.000001040 -0.000000264 13 1 -0.000002134 -0.000000469 0.000000487 14 6 -0.000009837 0.000006892 -0.000009774 15 6 -0.000001787 -0.000006893 0.000003842 16 6 0.000007475 -0.000000757 0.000001590 17 6 -0.000007189 0.000017154 -0.000004903 18 1 0.000001596 -0.000001385 0.000002091 19 1 0.000000471 0.000001497 -0.000000012 20 1 0.000001281 0.000001121 -0.000001183 21 1 0.000002252 -0.000001842 0.000001330 22 1 -0.000005326 -0.000000707 -0.000001856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651065 RMS 0.000490839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714464 RMS 0.000244953 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 37 out of 61 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= -9.33D-08 DEPred=-9.38D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00055 0.00540 0.00836 0.01749 0.01888 Eigenvalues --- 0.01994 0.02158 0.02248 0.02261 0.02300 Eigenvalues --- 0.02594 0.02765 0.02785 0.03536 0.03592 Eigenvalues --- 0.04755 0.05056 0.05476 0.07808 0.08564 Eigenvalues --- 0.08991 0.10347 0.13477 0.14765 0.15032 Eigenvalues --- 0.15617 0.15961 0.18922 0.20072 0.20964 Eigenvalues --- 0.21625 0.22045 0.23997 0.25389 0.25888 Eigenvalues --- 0.28247 0.29038 0.30038 0.31565 0.34467 Eigenvalues --- 0.34665 0.34713 0.34759 0.35442 0.35582 Eigenvalues --- 0.35613 0.35696 0.35950 0.36539 0.41116 Eigenvalues --- 0.42745 0.43407 0.46372 0.46903 0.48096 Eigenvalues --- 0.49644 0.53911 0.95218 0.999611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.05156046D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90202 0.09798 Iteration 1 RMS(Cart)= 0.00017346 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 -0.00001 0.00000 -0.00002 -0.00002 2.63444 R2 2.62550 0.00001 -0.00000 0.00002 0.00002 2.62552 R3 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R4 2.70813 -0.00000 -0.00000 -0.00000 -0.00000 2.70812 R5 2.63494 0.00001 0.00000 0.00002 0.00002 2.63497 R6 2.65978 -0.00001 0.00000 -0.00001 -0.00000 2.65977 R7 2.66183 -0.00001 -0.00000 -0.00000 -0.00000 2.66183 R8 2.27645 0.00000 -0.00000 0.00000 0.00000 2.27645 R9 2.87042 0.00001 0.00000 0.00001 0.00001 2.87043 R10 2.88633 0.00001 0.00000 0.00001 0.00001 2.88634 R11 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R12 2.06126 0.00000 -0.00001 0.00000 -0.00000 2.06125 R13 2.87038 0.00001 -0.00001 0.00002 0.00001 2.87039 R14 2.06101 0.00000 -0.00000 0.00000 0.00000 2.06101 R15 2.06196 -0.00000 0.00000 -0.00000 0.00000 2.06196 R16 2.27584 -0.00001 0.00000 -0.00001 -0.00001 2.27583 R17 2.62736 -0.00000 -0.00000 -0.00001 -0.00001 2.62735 R18 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R19 2.62764 0.00001 -0.00000 0.00001 0.00001 2.62765 R20 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62546 -0.00001 -0.00000 -0.00001 -0.00001 2.62545 R22 2.04705 0.00000 -0.00000 0.00000 0.00000 2.04705 R23 2.04014 -0.00000 -0.00000 0.00000 -0.00000 2.04014 A1 2.08839 -0.00001 -0.00000 -0.00001 -0.00001 2.08838 A2 2.09619 0.00001 -0.00001 0.00005 0.00004 2.09623 A3 2.09856 0.00000 0.00001 -0.00004 -0.00003 2.09853 A4 2.08972 0.00001 -0.00000 0.00004 0.00003 2.08975 A5 2.09727 0.00002 0.00000 -0.00000 0.00000 2.09727 A6 2.09582 -0.00001 -0.00000 -0.00003 -0.00003 2.09579 A7 2.16370 -0.00001 0.00000 -0.00004 -0.00004 2.16367 A8 2.15877 0.00002 0.00000 0.00002 0.00002 2.15879 A9 1.95825 0.00004 -0.00000 0.00002 0.00001 1.95826 A10 2.18796 0.00000 -0.00000 -0.00001 -0.00001 2.18794 A11 1.89262 -0.00002 0.00000 -0.00001 -0.00001 1.89261 A12 2.20259 0.00001 0.00000 0.00002 0.00002 2.20261 A13 1.84059 0.00000 0.00000 0.00001 0.00001 1.84060 A14 1.89105 -0.00000 -0.00003 0.00000 -0.00002 1.89103 A15 1.89117 0.00000 0.00002 -0.00001 0.00001 1.89118 A16 1.98226 0.00008 -0.00003 -0.00001 -0.00004 1.98222 A17 1.98679 -0.00008 0.00003 0.00000 0.00003 1.98682 A18 1.86849 0.00000 0.00000 0.00001 0.00001 1.86850 A19 1.84071 0.00000 -0.00000 -0.00001 -0.00001 1.84070 A20 1.98695 0.00008 0.00004 -0.00000 0.00004 1.98699 A21 1.98220 -0.00008 -0.00004 -0.00001 -0.00004 1.98216 A22 1.89046 -0.00001 0.00003 -0.00002 0.00000 1.89046 A23 1.89142 0.00000 -0.00002 0.00001 -0.00001 1.89141 A24 1.86857 0.00000 -0.00000 0.00002 0.00002 1.86860 A25 1.89185 -0.00002 0.00000 -0.00001 -0.00000 1.89185 A26 2.18818 0.00001 -0.00000 -0.00000 -0.00001 2.18817 A27 2.20316 0.00001 -0.00000 0.00001 0.00001 2.20316 A28 2.10273 0.00000 -0.00000 0.00001 0.00001 2.10274 A29 2.08251 -0.00000 0.00001 -0.00003 -0.00003 2.08248 A30 2.09794 0.00000 -0.00000 0.00002 0.00002 2.09797 A31 2.08696 0.00000 0.00001 -0.00001 -0.00000 2.08695 A32 2.09814 -0.00000 -0.00000 0.00001 0.00001 2.09815 A33 2.09809 -0.00000 -0.00000 -0.00000 -0.00000 2.09808 A34 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A35 2.09770 0.00000 -0.00000 0.00001 0.00001 2.09771 A36 2.08206 -0.00000 0.00000 -0.00001 -0.00001 2.08205 A37 2.08754 -0.00001 -0.00001 0.00000 -0.00000 2.08754 A38 2.09725 0.00000 0.00001 -0.00002 -0.00001 2.09724 A39 2.09827 0.00001 -0.00000 0.00001 0.00001 2.09828 D1 -3.12214 -0.00034 0.00001 0.00001 0.00002 -3.12212 D2 -0.00987 0.00030 -0.00001 0.00006 0.00004 -0.00983 D3 0.00943 -0.00038 0.00003 -0.00001 0.00002 0.00945 D4 3.12170 0.00026 0.00001 0.00004 0.00004 3.12174 D5 0.00232 -0.00012 -0.00000 -0.00001 -0.00001 0.00230 D6 -3.14139 -0.00008 0.00001 -0.00002 -0.00001 -3.14140 D7 -3.12924 -0.00008 -0.00002 0.00001 -0.00001 -3.12925 D8 0.01024 -0.00004 -0.00001 -0.00000 -0.00001 0.01023 D9 -2.51327 0.00171 0.00000 0.00000 -0.00000 -2.51327 D10 0.70965 0.00101 -0.00001 0.00001 -0.00000 0.70965 D11 0.65762 0.00107 0.00002 -0.00005 -0.00003 0.65759 D12 -2.40265 0.00037 0.00001 -0.00004 -0.00003 -2.40268 D13 0.01261 -0.00030 0.00001 -0.00007 -0.00006 0.01255 D14 3.13784 -0.00026 0.00001 -0.00004 -0.00003 3.13781 D15 3.12478 0.00034 -0.00001 -0.00002 -0.00003 3.12475 D16 -0.03318 0.00038 -0.00001 0.00001 -0.00000 -0.03318 D17 0.05105 -0.00040 0.00016 0.00003 0.00019 0.05123 D18 -3.09696 -0.00036 0.00016 0.00003 0.00019 -3.09676 D19 3.11957 0.00023 0.00017 0.00002 0.00019 3.11976 D20 -0.02844 0.00027 0.00017 0.00002 0.00020 -0.02824 D21 3.10733 0.00036 0.00005 -0.00003 0.00002 3.10735 D22 -0.03269 0.00040 0.00002 -0.00001 0.00001 -0.03268 D23 0.03857 -0.00027 0.00004 -0.00002 0.00002 0.03859 D24 -3.10145 -0.00023 0.00001 -0.00000 0.00001 -3.10144 D25 0.00653 -0.00016 -0.00031 -0.00002 -0.00032 0.00621 D26 2.13464 -0.00006 -0.00035 -0.00002 -0.00037 2.13426 D27 -2.12700 -0.00006 -0.00035 -0.00002 -0.00037 -2.12737 D28 -3.14154 -0.00012 -0.00030 -0.00002 -0.00032 3.14133 D29 -1.01343 -0.00002 -0.00035 -0.00002 -0.00037 -1.01380 D30 1.00812 -0.00003 -0.00034 -0.00002 -0.00036 1.00775 D31 0.01528 0.00000 0.00032 0.00001 0.00032 0.01561 D32 2.08532 0.00004 0.00037 -0.00003 0.00034 2.08565 D33 -2.05329 0.00004 0.00037 -0.00000 0.00037 -2.05293 D34 -2.05279 -0.00004 0.00036 0.00000 0.00037 -2.05243 D35 0.01724 -0.00000 0.00041 -0.00003 0.00038 0.01762 D36 2.16181 -0.00000 0.00042 -0.00001 0.00041 2.16223 D37 2.08602 -0.00004 0.00036 0.00000 0.00036 2.08637 D38 -2.12714 -0.00000 0.00041 -0.00003 0.00038 -2.12676 D39 0.01744 -0.00000 0.00041 -0.00001 0.00040 0.01784 D40 -0.03224 0.00016 -0.00023 0.00001 -0.00022 -0.03246 D41 3.10776 0.00012 -0.00020 -0.00001 -0.00021 3.10755 D42 -2.16565 0.00006 -0.00028 0.00002 -0.00026 -2.16591 D43 0.97435 0.00002 -0.00026 0.00001 -0.00025 0.97410 D44 2.09607 0.00006 -0.00028 0.00000 -0.00028 2.09578 D45 -1.04712 0.00002 -0.00026 -0.00001 -0.00027 -1.04739 D46 0.00244 -0.00006 0.00001 -0.00002 -0.00000 0.00244 D47 -3.14076 0.00002 0.00001 -0.00004 -0.00003 -3.14079 D48 -3.13703 -0.00010 0.00000 -0.00001 -0.00000 -3.13703 D49 0.00296 -0.00002 0.00000 -0.00003 -0.00003 0.00293 D50 0.00035 0.00006 -0.00001 0.00000 -0.00001 0.00033 D51 3.13968 0.00010 -0.00001 0.00002 0.00001 3.13969 D52 -3.13964 -0.00002 -0.00001 0.00002 0.00001 -3.13963 D53 -0.00030 0.00002 -0.00001 0.00004 0.00003 -0.00027 D54 -0.00784 0.00012 0.00000 0.00004 0.00004 -0.00780 D55 -3.13306 0.00008 0.00000 0.00001 0.00001 -3.13305 D56 3.13599 0.00008 -0.00000 0.00002 0.00002 3.13601 D57 0.01076 0.00004 -0.00000 -0.00001 -0.00001 0.01076 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.817773D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0797 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4331 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4075 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2046 -DE/DX = 0.0 ! ! R9 R(4,6) 1.519 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5274 -DE/DX = 0.0 ! ! R11 R(6,12) 1.091 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5189 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0911 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3903 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3905 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.656 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1028 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.2387 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7321 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1647 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.0818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.9711 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6881 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.1996 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.3607 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.4391 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.199 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4579 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3493 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3559 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.575 -DE/DX = 0.0001 ! ! A17 A(7,6,13) 113.8348 -DE/DX = -0.0001 ! ! A18 A(12,6,13) 107.0565 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4652 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.8441 -DE/DX = 0.0001 ! ! A21 A(6,7,11) 113.5719 -DE/DX = -0.0001 ! ! A22 A(8,7,10) 108.3151 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3702 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0614 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.3951 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.3733 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.2315 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.4777 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.3189 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2034 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.5738 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.2147 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.2114 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.517 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1896 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.2933 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.6074 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.1637 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.2222 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.8854 -DE/DX = -0.0003 ! ! D2 D(14,1,2,17) -0.5655 -DE/DX = 0.0003 ! ! D3 D(22,1,2,3) 0.5404 -DE/DX = -0.0004 ! ! D4 D(22,1,2,17) 178.8604 -DE/DX = 0.0003 ! ! D5 D(2,1,14,15) 0.1327 -DE/DX = -0.0001 ! ! D6 D(2,1,14,21) -179.9881 -DE/DX = -0.0001 ! ! D7 D(22,1,14,15) -179.2924 -DE/DX = -0.0001 ! ! D8 D(22,1,14,21) 0.5868 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -143.9999 -DE/DX = 0.0017 ! ! D10 D(1,2,3,8) 40.6599 -DE/DX = 0.001 ! ! D11 D(17,2,3,4) 37.6787 -DE/DX = 0.0011 ! ! D12 D(17,2,3,8) -137.6614 -DE/DX = 0.0004 ! ! D13 D(1,2,17,16) 0.7225 -DE/DX = -0.0003 ! ! D14 D(1,2,17,18) 179.785 -DE/DX = -0.0003 ! ! D15 D(3,2,17,16) 179.0365 -DE/DX = 0.0003 ! ! D16 D(3,2,17,18) -1.901 -DE/DX = 0.0004 ! ! D17 D(2,3,4,5) 2.9248 -DE/DX = -0.0004 ! ! D18 D(2,3,4,6) -177.4425 -DE/DX = -0.0004 ! ! D19 D(8,3,4,5) 178.738 -DE/DX = 0.0002 ! ! D20 D(8,3,4,6) -1.6293 -DE/DX = 0.0003 ! ! D21 D(2,3,8,7) 178.0372 -DE/DX = 0.0004 ! ! D22 D(2,3,8,9) -1.8727 -DE/DX = 0.0004 ! ! D23 D(4,3,8,7) 2.2101 -DE/DX = -0.0003 ! ! D24 D(4,3,8,9) -177.6997 -DE/DX = -0.0002 ! ! D25 D(3,4,6,7) 0.3741 -DE/DX = -0.0002 ! ! D26 D(3,4,6,12) 122.3057 -DE/DX = -0.0001 ! ! D27 D(3,4,6,13) -121.868 -DE/DX = -0.0001 ! ! D28 D(5,4,6,7) 180.0029 -DE/DX = -0.0001 ! ! D29 D(5,4,6,12) -58.0654 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.7608 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.8757 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.4798 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -117.645 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -117.6164 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.9876 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.8629 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.5199 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -121.8761 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.9992 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -1.8474 -DE/DX = 0.0002 ! ! D41 D(6,7,8,9) 178.0615 -DE/DX = 0.0001 ! ! D42 D(10,7,8,3) -124.0828 -DE/DX = 0.0001 ! ! D43 D(10,7,8,9) 55.8261 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 120.0958 -DE/DX = 0.0001 ! ! D45 D(11,7,8,9) -59.9953 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1398 -DE/DX = -0.0001 ! ! D47 D(1,14,15,20) -179.9524 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.7384 -DE/DX = -0.0001 ! ! D49 D(21,14,15,20) 0.1694 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0198 -DE/DX = 0.0001 ! ! D51 D(14,15,16,19) 179.8906 -DE/DX = 0.0001 ! ! D52 D(20,15,16,17) -179.888 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0172 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.4493 -DE/DX = 0.0001 ! ! D55 D(15,16,17,18) -179.5113 -DE/DX = 0.0001 ! ! D56 D(19,16,17,2) 179.6787 -DE/DX = 0.0001 ! ! D57 D(19,16,17,18) 0.6167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01729211 RMS(Int)= 0.00736347 Iteration 2 RMS(Cart)= 0.00015710 RMS(Int)= 0.00736277 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00736277 Iteration 1 RMS(Cart)= 0.01017200 RMS(Int)= 0.00433172 Iteration 2 RMS(Cart)= 0.00598450 RMS(Int)= 0.00482786 Iteration 3 RMS(Cart)= 0.00352080 RMS(Int)= 0.00549804 Iteration 4 RMS(Cart)= 0.00207138 RMS(Int)= 0.00598079 Iteration 5 RMS(Cart)= 0.00121866 RMS(Int)= 0.00628800 Iteration 6 RMS(Cart)= 0.00071698 RMS(Int)= 0.00647553 Iteration 7 RMS(Cart)= 0.00042183 RMS(Int)= 0.00658800 Iteration 8 RMS(Cart)= 0.00024818 RMS(Int)= 0.00665487 Iteration 9 RMS(Cart)= 0.00014602 RMS(Int)= 0.00669444 Iteration 10 RMS(Cart)= 0.00008591 RMS(Int)= 0.00671781 Iteration 11 RMS(Cart)= 0.00005054 RMS(Int)= 0.00673158 Iteration 12 RMS(Cart)= 0.00002974 RMS(Int)= 0.00673969 Iteration 13 RMS(Cart)= 0.00001750 RMS(Int)= 0.00674447 Iteration 14 RMS(Cart)= 0.00001029 RMS(Int)= 0.00674728 Iteration 15 RMS(Cart)= 0.00000606 RMS(Int)= 0.00674894 Iteration 16 RMS(Cart)= 0.00000356 RMS(Int)= 0.00674991 Iteration 17 RMS(Cart)= 0.00000210 RMS(Int)= 0.00675048 Iteration 18 RMS(Cart)= 0.00000123 RMS(Int)= 0.00675082 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00675102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807693 -1.139525 1.393247 2 6 0 -0.003430 -0.000728 1.395153 3 7 0 1.234611 -0.006161 2.116915 4 6 0 1.692406 1.068840 2.901547 5 8 0 1.099519 2.101566 3.083926 6 6 0 3.048897 0.699062 3.476645 7 6 0 3.342930 -0.706465 2.955193 8 6 0 2.152990 -1.073437 2.085246 9 8 0 2.011650 -2.097159 1.466770 10 1 0 4.245920 -0.776639 2.347526 11 1 0 3.431846 -1.450794 3.748106 12 1 0 3.773580 1.449175 3.156236 13 1 0 2.988354 0.756669 4.564282 14 6 0 -2.008330 -1.131806 0.694102 15 6 0 -2.414481 0.004137 0.002809 16 6 0 -1.611006 1.139056 0.015070 17 6 0 -0.406562 1.143340 0.707578 18 1 0 0.207644 2.031085 0.724201 19 1 0 -1.919666 2.030812 -0.516877 20 1 0 -3.352332 0.006053 -0.539374 21 1 0 -2.627007 -2.021067 0.692579 22 1 0 -0.492638 -2.026014 1.923037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394167 0.000000 3 N 2.445243 1.433079 0.000000 4 C 3.660920 2.507799 1.407426 0.000000 5 O 4.123169 2.913433 2.322902 1.204699 0.000000 6 C 4.753339 3.760188 2.374413 1.519059 2.433376 7 C 4.455882 3.758978 2.374478 2.424627 3.596457 8 C 3.041196 2.505411 1.408369 2.338341 3.491105 9 O 2.978450 2.908728 2.323522 3.490566 4.590912 10 H 5.155709 4.423351 3.116857 3.198933 4.327377 11 H 4.859623 4.409104 3.094444 3.176613 4.301179 12 H 5.549555 4.412419 3.105568 2.130917 2.753442 13 H 5.297262 4.423551 3.105982 2.131108 2.750981 14 C 1.389386 2.406332 3.715931 4.838502 5.081799 15 C 2.413100 2.784208 4.217277 5.138365 5.122567 16 C 2.781477 2.405834 3.718443 4.387392 4.206097 17 C 2.417131 1.394334 2.449701 3.037222 2.972122 18 H 3.395776 2.150114 2.672954 2.805578 2.523631 19 H 3.864724 3.384519 4.586456 5.065380 4.699603 20 H 3.394490 3.867504 5.300573 6.198293 6.110520 21 H 2.139617 3.385046 4.582650 5.751904 6.049930 22 H 1.079722 2.149365 2.664730 3.912802 4.573790 6 7 8 9 10 6 C 0.000000 7 C 1.527703 0.000000 8 C 2.424952 1.519024 0.000000 9 O 3.596433 2.433462 1.204365 0.000000 10 H 2.210310 1.090676 2.130079 2.740705 0.000000 11 H 2.200504 1.091166 2.131425 2.763917 1.754658 12 H 1.091100 2.207411 3.183851 4.305251 2.414823 13 H 1.090842 2.203555 3.192607 4.323525 2.974309 14 C 6.055590 5.824898 4.388084 4.205849 6.478858 15 C 6.511448 6.509172 5.134151 5.113636 7.104102 16 C 5.821580 6.049112 4.832021 5.069928 6.588917 17 C 4.450316 4.746814 3.655596 4.113996 5.293519 18 H 4.174081 4.722449 3.908308 4.565988 5.179399 19 H 6.512173 6.873345 5.744035 6.035748 7.355341 20 H 7.588439 7.585922 6.193747 6.100854 8.165797 21 H 6.882297 6.518263 5.068126 4.703436 7.178063 22 H 4.730984 4.185468 2.816570 2.546508 4.918848 11 12 13 14 15 11 H 0.000000 12 H 2.979415 0.000000 13 H 2.394936 1.754633 0.000000 14 C 6.246936 6.793677 6.596323 0.000000 15 C 7.093914 7.093965 7.110835 1.390400 0.000000 16 C 6.787727 6.241544 6.480406 2.403282 1.390598 17 C 5.541454 4.854178 5.152585 2.782469 2.413757 18 H 5.626984 4.355377 4.909450 3.862036 3.391823 19 H 7.677912 6.800229 7.178459 3.387696 2.149959 20 H 8.156590 8.155903 8.174046 2.150006 1.083296 21 H 6.809637 7.686333 7.364658 1.083305 2.149977 22 H 4.366157 5.639002 5.180425 2.146442 3.391500 16 17 18 19 20 16 C 0.000000 17 C 1.389342 0.000000 18 H 2.146176 1.079636 0.000000 19 H 1.083266 2.139247 2.462869 0.000000 20 H 2.150191 3.394978 4.286118 2.480461 0.000000 21 H 3.387869 3.865757 4.945319 4.287288 2.480528 22 H 3.861186 3.395521 4.288083 4.944434 4.286095 21 22 21 H 0.000000 22 H 2.463653 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6169844 0.6111238 0.4731018 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.7097318434 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.77D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004795 0.027050 -0.010916 Rot= 0.999980 -0.005310 -0.000275 -0.003314 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893423655 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086464 0.000838336 0.000097055 2 6 -0.001030448 0.000105578 0.001049578 3 7 0.000991169 0.000295963 -0.001249282 4 6 -0.000881660 0.000073296 0.000968133 5 8 -0.000205306 -0.000433704 -0.000481626 6 6 -0.000045553 -0.000142259 0.000158729 7 6 -0.000024646 -0.000085530 0.000185585 8 6 0.000158832 0.000144487 -0.000505145 9 8 -0.000690188 0.000274347 0.000058202 10 1 0.000034968 0.000304726 0.000095156 11 1 0.000066293 -0.000214307 -0.000209766 12 1 0.000112182 -0.000273417 -0.000122690 13 1 -0.000064203 0.000291063 -0.000061863 14 6 0.000042057 -0.000354582 -0.000026756 15 6 0.000162848 0.000168588 0.000228381 16 6 -0.000083731 0.000157163 -0.000163062 17 6 0.000671352 -0.001084620 -0.000217864 18 1 0.000389828 0.000197987 0.000048677 19 1 -0.000052899 -0.000017446 0.000023623 20 1 0.000053444 -0.000002855 -0.000016610 21 1 -0.000010683 0.000057097 -0.000011116 22 1 0.000319879 -0.000299912 0.000152658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249282 RMS 0.000416214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060968 RMS 0.000299679 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00055 0.00541 0.00839 0.01749 0.01888 Eigenvalues --- 0.01994 0.02158 0.02248 0.02261 0.02300 Eigenvalues --- 0.02594 0.02765 0.02785 0.03536 0.03593 Eigenvalues --- 0.04752 0.05058 0.05476 0.07810 0.08567 Eigenvalues --- 0.08992 0.10347 0.13477 0.14765 0.15030 Eigenvalues --- 0.15616 0.15961 0.18911 0.20064 0.20977 Eigenvalues --- 0.21630 0.22044 0.23997 0.25389 0.25889 Eigenvalues --- 0.28249 0.29034 0.30033 0.31555 0.34466 Eigenvalues --- 0.34665 0.34713 0.34759 0.35443 0.35582 Eigenvalues --- 0.35613 0.35696 0.35951 0.36537 0.41118 Eigenvalues --- 0.42746 0.43405 0.46358 0.46903 0.48099 Eigenvalues --- 0.49622 0.53860 0.95217 0.999611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.64717569D-05 EMin= 5.48789295D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01491454 RMS(Int)= 0.00010575 Iteration 2 RMS(Cart)= 0.00015752 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001726 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000171 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 -0.00072 0.00000 -0.00204 -0.00203 2.63256 R2 2.62556 -0.00011 0.00000 0.00005 0.00005 2.62561 R3 2.04038 0.00041 0.00000 0.00116 0.00116 2.04154 R4 2.70813 -0.00106 0.00000 -0.00187 -0.00187 2.70626 R5 2.63491 -0.00092 0.00000 -0.00197 -0.00196 2.63295 R6 2.65965 -0.00066 0.00000 -0.00185 -0.00184 2.65781 R7 2.66143 -0.00087 0.00000 -0.00267 -0.00266 2.65877 R8 2.27655 -0.00034 0.00000 -0.00041 -0.00041 2.27615 R9 2.87061 0.00015 0.00000 0.00073 0.00073 2.87133 R10 2.88694 0.00027 0.00000 0.00136 0.00136 2.88830 R11 2.06188 -0.00008 0.00000 -0.00028 -0.00028 2.06160 R12 2.06139 -0.00004 0.00000 -0.00004 -0.00004 2.06135 R13 2.87054 0.00012 0.00000 0.00083 0.00083 2.87137 R14 2.06108 -0.00004 0.00000 0.00015 0.00015 2.06123 R15 2.06200 -0.00000 0.00000 -0.00029 -0.00029 2.06171 R16 2.27592 -0.00018 0.00000 -0.00009 -0.00009 2.27583 R17 2.62747 0.00016 0.00000 0.00035 0.00034 2.62781 R18 2.04715 -0.00004 0.00000 -0.00019 -0.00019 2.04696 R19 2.62785 0.00001 0.00000 0.00024 0.00023 2.62808 R20 2.04713 -0.00004 0.00000 -0.00002 -0.00002 2.04711 R21 2.62548 -0.00000 0.00000 -0.00002 -0.00002 2.62546 R22 2.04708 -0.00001 0.00000 -0.00010 -0.00010 2.04698 R23 2.04022 0.00039 0.00000 0.00122 0.00122 2.04144 A1 2.08824 -0.00014 0.00000 -0.00089 -0.00087 2.08736 A2 2.09630 -0.00010 0.00000 -0.00102 -0.00103 2.09527 A3 2.09858 0.00024 0.00000 0.00191 0.00191 2.10049 A4 2.08973 -0.00006 0.00000 0.00041 0.00031 2.09004 A5 2.09758 0.00062 0.00000 0.00257 0.00249 2.10007 A6 2.09583 -0.00056 0.00000 -0.00276 -0.00286 2.09296 A7 2.16384 -0.00039 0.00000 -0.00289 -0.00290 2.16094 A8 2.15902 -0.00031 0.00000 -0.00046 -0.00046 2.15856 A9 1.95978 0.00070 0.00000 0.00318 0.00317 1.96295 A10 2.18841 -0.00049 0.00000 -0.00237 -0.00237 2.18604 A11 1.89188 -0.00032 0.00000 -0.00163 -0.00164 1.89024 A12 2.20289 0.00081 0.00000 0.00400 0.00401 2.20690 A13 1.84066 -0.00004 0.00000 0.00007 0.00005 1.84072 A14 1.89080 0.00018 0.00000 0.00129 0.00129 1.89209 A15 1.89132 -0.00014 0.00000 -0.00037 -0.00036 1.89095 A16 1.98716 -0.00024 0.00000 -0.00429 -0.00428 1.98288 A17 1.98187 0.00025 0.00000 0.00338 0.00338 1.98525 A18 1.86853 -0.00000 0.00000 0.00002 0.00002 1.86854 A19 1.84105 -0.00017 0.00000 -0.00025 -0.00028 1.84077 A20 1.99184 -0.00017 0.00000 -0.00637 -0.00636 1.98548 A21 1.97712 0.00024 0.00000 0.00565 0.00566 1.98278 A22 1.89013 0.00021 0.00000 0.00039 0.00039 1.89052 A23 1.89147 -0.00007 0.00000 0.00085 0.00085 1.89231 A24 1.86869 -0.00003 0.00000 -0.00014 -0.00013 1.86856 A25 1.89111 -0.00017 0.00000 -0.00119 -0.00119 1.88992 A26 2.18850 -0.00069 0.00000 -0.00235 -0.00235 2.18616 A27 2.20356 0.00086 0.00000 0.00354 0.00355 2.20711 A28 2.10268 -0.00026 0.00000 -0.00123 -0.00123 2.10145 A29 2.08250 0.00017 0.00000 0.00135 0.00135 2.08385 A30 2.09801 0.00009 0.00000 -0.00012 -0.00012 2.09789 A31 2.08704 0.00015 0.00000 0.00172 0.00170 2.08874 A32 2.09807 -0.00007 0.00000 -0.00082 -0.00082 2.09725 A33 2.09808 -0.00009 0.00000 -0.00088 -0.00088 2.09720 A34 2.10343 -0.00026 0.00000 -0.00159 -0.00159 2.10184 A35 2.09774 0.00008 0.00000 -0.00003 -0.00002 2.09771 A36 2.08201 0.00018 0.00000 0.00161 0.00162 2.08363 A37 2.08737 -0.00011 0.00000 -0.00050 -0.00049 2.08688 A38 2.09740 -0.00014 0.00000 -0.00147 -0.00148 2.09592 A39 2.09833 0.00025 0.00000 0.00195 0.00195 2.10027 D1 3.14037 0.00011 0.00000 0.01311 0.01314 -3.12967 D2 0.00852 -0.00013 0.00000 -0.01254 -0.01256 -0.00404 D3 -0.01371 0.00007 0.00000 0.01328 0.01331 -0.00040 D4 3.13763 -0.00017 0.00000 -0.01237 -0.01239 3.12524 D5 -0.00497 0.00000 0.00000 0.00358 0.00358 -0.00139 D6 3.13688 0.00002 0.00000 0.00267 0.00266 3.13954 D7 -3.13407 0.00005 0.00000 0.00342 0.00343 -3.13064 D8 0.00778 0.00007 0.00000 0.00252 0.00252 0.01030 D9 -2.40856 0.00053 0.00000 0.00000 0.00000 -2.40855 D10 0.77111 0.00030 0.00000 0.00607 0.00608 0.77719 D11 0.72330 0.00077 0.00000 0.02565 0.02563 0.74893 D12 -2.38021 0.00055 0.00000 0.03173 0.03170 -2.34851 D13 -0.00580 0.00017 0.00000 0.01387 0.01389 0.00809 D14 3.12189 0.00015 0.00000 0.01212 0.01213 3.13403 D15 -3.13761 -0.00008 0.00000 -0.01189 -0.01188 3.13369 D16 -0.00992 -0.00010 0.00000 -0.01364 -0.01363 -0.02355 D17 0.02664 -0.00028 0.00000 0.00011 0.00011 0.02675 D18 -3.11901 -0.00018 0.00000 0.00063 0.00064 -3.11838 D19 3.13400 -0.00010 0.00000 -0.00541 -0.00541 3.12859 D20 -0.01165 0.00001 0.00000 -0.00488 -0.00489 -0.01654 D21 3.12948 0.00018 0.00000 -0.00821 -0.00822 3.12126 D22 -0.00818 0.00012 0.00000 -0.01098 -0.01098 -0.01917 D23 0.02201 0.00000 0.00000 -0.00266 -0.00265 0.01935 D24 -3.11565 -0.00006 0.00000 -0.00543 -0.00542 -3.12107 D25 -0.00340 -0.00001 0.00000 0.01018 0.01018 0.00678 D26 2.13041 -0.00022 0.00000 0.00585 0.00584 2.13625 D27 -2.13124 -0.00021 0.00000 0.00635 0.00635 -2.12489 D28 3.13408 0.00009 0.00000 0.01070 0.01070 -3.13841 D29 -1.01529 -0.00012 0.00000 0.00636 0.00636 -1.00894 D30 1.00624 -0.00011 0.00000 0.00686 0.00687 1.01311 D31 0.01561 0.00001 0.00000 -0.01136 -0.01136 0.00425 D32 2.08819 0.00006 0.00000 -0.01462 -0.01462 2.07358 D33 -2.05045 0.00007 0.00000 -0.01533 -0.01533 -2.06578 D34 -2.05492 -0.00005 0.00000 -0.01060 -0.01060 -2.06553 D35 0.01766 0.00000 0.00000 -0.01386 -0.01386 0.00380 D36 2.16220 0.00002 0.00000 -0.01457 -0.01457 2.14763 D37 2.08385 -0.00005 0.00000 -0.00990 -0.00990 2.07395 D38 -2.12675 -0.00000 0.00000 -0.01316 -0.01316 -2.13991 D39 0.01779 0.00001 0.00000 -0.01387 -0.01387 0.00392 D40 -0.02286 0.00000 0.00000 0.00894 0.00894 -0.01392 D41 3.11476 0.00006 0.00000 0.01173 0.01173 3.12649 D42 -2.16206 0.00019 0.00000 0.01641 0.01641 -2.14565 D43 0.97556 0.00024 0.00000 0.01920 0.01920 0.99476 D44 2.09967 0.00015 0.00000 0.01592 0.01592 2.11558 D45 -1.04590 0.00021 0.00000 0.01871 0.01871 -1.02720 D46 -0.00127 0.00009 0.00000 0.00401 0.00400 0.00273 D47 -3.13960 0.00000 0.00000 -0.00025 -0.00025 -3.13985 D48 3.14006 0.00007 0.00000 0.00492 0.00492 -3.13821 D49 0.00174 -0.00002 0.00000 0.00066 0.00067 0.00240 D50 0.00403 -0.00005 0.00000 -0.00266 -0.00266 0.00138 D51 -3.13738 -0.00006 0.00000 -0.00449 -0.00449 3.14131 D52 -3.14083 0.00003 0.00000 0.00160 0.00160 -3.13923 D53 0.00094 0.00002 0.00000 -0.00024 -0.00023 0.00071 D54 -0.00050 -0.00008 0.00000 -0.00625 -0.00625 -0.00675 D55 -3.12819 -0.00005 0.00000 -0.00448 -0.00446 -3.13265 D56 3.14091 -0.00007 0.00000 -0.00443 -0.00443 3.13648 D57 0.01323 -0.00004 0.00000 -0.00265 -0.00265 0.01058 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.051266 0.001800 NO RMS Displacement 0.014933 0.001200 NO Predicted change in Energy=-4.855442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815875 -1.136622 1.408253 2 6 0 -0.012034 0.001153 1.411546 3 7 0 1.228062 -0.006946 2.127773 4 6 0 1.685265 1.066429 2.913226 5 8 0 1.088367 2.096100 3.098358 6 6 0 3.044956 0.696533 3.481667 7 6 0 3.345741 -0.701423 2.941926 8 6 0 2.148312 -1.070247 2.082333 9 8 0 1.999864 -2.092121 1.462559 10 1 0 4.241275 -0.749510 2.321072 11 1 0 3.455974 -1.456434 3.721744 12 1 0 3.766980 1.451248 3.166615 13 1 0 2.986575 0.744080 4.569884 14 6 0 -2.011547 -1.130045 0.700585 15 6 0 -2.408334 0.003596 -0.000221 16 6 0 -1.599914 1.135197 0.006336 17 6 0 -0.399864 1.138543 0.706421 18 1 0 0.223007 2.021108 0.717319 19 1 0 -1.900778 2.022730 -0.536914 20 1 0 -3.342127 0.004984 -0.549339 21 1 0 -2.633129 -2.017157 0.698680 22 1 0 -0.503573 -2.021197 1.944093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393091 0.000000 3 N 2.443676 1.432090 0.000000 4 C 3.657058 2.504132 1.406451 0.000000 5 O 4.114983 2.906032 2.320421 1.204485 0.000000 6 C 4.750317 3.756879 2.372555 1.519443 2.435970 7 C 4.456523 3.756372 2.372701 2.425553 3.598103 8 C 3.040591 2.502988 1.406960 2.338842 3.490207 9 O 2.973939 2.903813 2.320806 3.489963 4.587795 10 H 5.153431 4.413770 3.109376 3.190841 4.317696 11 H 4.868594 4.414595 3.099250 3.186526 4.314472 12 H 5.549006 4.411801 3.106707 2.132096 2.755987 13 H 5.290706 4.417996 3.101663 2.131158 2.756182 14 C 1.389414 2.404814 3.713931 4.835979 5.076101 15 C 2.412431 2.781249 4.213294 5.135692 5.119247 16 C 2.782310 2.404586 3.715162 4.387156 4.208419 17 C 2.417025 1.393295 2.445921 3.036931 2.975418 18 H 3.395280 2.148817 2.666930 2.805640 2.534526 19 H 3.865513 3.383877 4.583642 5.067314 4.706971 20 H 3.393727 3.864532 5.296574 6.196022 6.108006 21 H 2.140385 3.384064 4.581708 5.749890 6.043746 22 H 1.080337 2.148281 2.662612 3.906873 4.562755 6 7 8 9 10 6 C 0.000000 7 C 1.528422 0.000000 8 C 2.425617 1.519463 0.000000 9 O 3.598000 2.435970 1.204318 0.000000 10 H 2.206627 1.090758 2.130812 2.750194 0.000000 11 H 2.204958 1.091013 2.132319 2.761932 1.754514 12 H 1.090950 2.204976 3.186486 4.310681 2.404836 13 H 1.090819 2.206519 3.190984 4.321238 2.976952 14 C 6.053018 5.823046 4.383747 4.194951 6.470592 15 C 6.507079 6.500974 5.123788 5.095485 7.083281 16 C 5.817660 6.037414 4.819020 5.049214 6.559696 17 C 4.445689 4.734186 3.642128 4.094830 5.264220 18 H 4.166475 4.702395 3.889286 4.542164 5.137589 19 H 6.509076 6.859249 5.729057 6.012062 7.319713 20 H 7.584331 7.577304 6.182779 6.081320 8.143495 21 H 6.881117 6.519984 5.066884 4.696142 7.176106 22 H 4.726758 4.189832 2.820622 2.550313 4.926751 11 12 13 14 15 11 H 0.000000 12 H 2.976492 0.000000 13 H 2.404567 1.754504 0.000000 14 C 6.255215 6.792331 6.592802 0.000000 15 C 7.097522 7.089362 7.109094 1.390580 0.000000 16 C 6.788432 6.236249 6.481884 2.404734 1.390722 17 C 5.540178 4.849014 5.152661 2.782814 2.412758 18 H 5.618892 4.345519 4.910231 3.863066 3.392517 19 H 7.676948 6.794571 7.183352 3.388756 2.150013 20 H 8.160397 8.151037 8.173443 2.149662 1.083283 21 H 6.821327 7.686477 7.361503 1.083205 2.149985 22 H 4.376872 5.638267 5.169397 2.148127 3.392382 16 17 18 19 20 16 C 0.000000 17 C 1.389334 0.000000 18 H 2.147877 1.080281 0.000000 19 H 1.083215 2.140189 2.466488 0.000000 20 H 2.149759 3.393936 4.287115 2.479705 0.000000 21 H 3.388835 3.866002 4.946255 4.287623 2.479775 22 H 3.862601 3.395076 4.286387 4.945798 4.287191 21 22 21 H 0.000000 22 H 2.466998 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6178046 0.6118415 0.4746334 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0912615733 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003774 0.003406 0.004977 Rot= 1.000000 -0.000591 0.000190 -0.000174 Ang= -0.07 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893472051 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467434 0.000324621 0.000767923 2 6 0.000422252 -0.000656885 -0.000715012 3 7 0.000473442 0.000750546 -0.000837294 4 6 -0.000476777 -0.000380681 0.000785062 5 8 0.000024226 -0.000006230 0.000001514 6 6 0.000012994 -0.000009631 0.000007662 7 6 -0.000007466 0.000009392 0.000005159 8 6 0.000007595 -0.000023176 -0.000023036 9 8 0.000006138 0.000010624 0.000009782 10 1 -0.000004134 0.000006322 0.000003727 11 1 0.000002369 -0.000002481 -0.000000086 12 1 0.000002385 0.000000082 0.000004366 13 1 0.000000997 0.000001473 0.000000584 14 6 0.000018107 -0.000000017 0.000013822 15 6 -0.000002418 0.000010598 -0.000013979 16 6 -0.000006625 -0.000009627 0.000006330 17 6 -0.000020477 -0.000023840 -0.000014327 18 1 0.000011030 -0.000004836 0.000004409 19 1 -0.000004987 -0.000000325 0.000000917 20 1 -0.000000176 0.000001656 -0.000000634 21 1 0.000000074 0.000002952 -0.000004348 22 1 0.000008885 -0.000000536 -0.000002542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837294 RMS 0.000261604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896007 RMS 0.000128313 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 38 out of 61 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= -4.84D-05 DEPred=-4.86D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 1.8719D+00 2.5334D-01 Trust test= 9.97D-01 RLast= 8.44D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00541 0.00842 0.01749 0.01888 Eigenvalues --- 0.01990 0.02155 0.02248 0.02258 0.02300 Eigenvalues --- 0.02594 0.02765 0.02786 0.03528 0.03591 Eigenvalues --- 0.04751 0.05060 0.05478 0.07807 0.08561 Eigenvalues --- 0.08997 0.10341 0.13465 0.14766 0.15029 Eigenvalues --- 0.15615 0.15961 0.18916 0.20074 0.20979 Eigenvalues --- 0.21631 0.22049 0.23999 0.25394 0.25900 Eigenvalues --- 0.28249 0.29072 0.30036 0.31561 0.34466 Eigenvalues --- 0.34665 0.34713 0.34759 0.35440 0.35582 Eigenvalues --- 0.35613 0.35695 0.35951 0.36537 0.41141 Eigenvalues --- 0.42749 0.43410 0.46429 0.46903 0.48085 Eigenvalues --- 0.49717 0.53836 0.95218 0.999451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.06038219D-08 EMin= 5.49789352D-04 Quartic linear search produced a step of 0.00309. Iteration 1 RMS(Cart)= 0.00076544 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 -0.00001 -0.00001 0.00001 -0.00000 2.63256 R2 2.62561 -0.00001 0.00000 -0.00004 -0.00004 2.62557 R3 2.04154 0.00000 0.00000 0.00001 0.00001 2.04155 R4 2.70626 0.00001 -0.00001 0.00001 0.00001 2.70627 R5 2.63295 -0.00001 -0.00001 -0.00002 -0.00003 2.63292 R6 2.65781 0.00001 -0.00001 0.00000 -0.00000 2.65781 R7 2.65877 0.00002 -0.00001 0.00007 0.00006 2.65883 R8 2.27615 -0.00002 -0.00000 -0.00001 -0.00001 2.27614 R9 2.87133 0.00001 0.00000 0.00003 0.00003 2.87137 R10 2.88830 -0.00001 0.00000 -0.00005 -0.00005 2.88825 R11 2.06160 0.00000 -0.00000 -0.00002 -0.00002 2.06157 R12 2.06135 -0.00000 -0.00000 0.00002 0.00002 2.06137 R13 2.87137 0.00000 0.00000 0.00001 0.00002 2.87138 R14 2.06123 -0.00001 0.00000 0.00001 0.00001 2.06124 R15 2.06171 0.00000 -0.00000 -0.00002 -0.00002 2.06170 R16 2.27583 -0.00001 -0.00000 -0.00002 -0.00002 2.27581 R17 2.62781 0.00000 0.00000 0.00002 0.00002 2.62783 R18 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R19 2.62808 -0.00001 0.00000 -0.00003 -0.00003 2.62805 R20 2.04711 0.00000 -0.00000 -0.00000 -0.00000 2.04711 R21 2.62546 0.00001 -0.00000 0.00001 0.00001 2.62547 R22 2.04698 0.00000 -0.00000 0.00000 0.00000 2.04698 R23 2.04144 0.00000 0.00000 0.00001 0.00001 2.04145 A1 2.08736 0.00001 -0.00000 0.00003 0.00003 2.08739 A2 2.09527 -0.00001 -0.00000 -0.00006 -0.00006 2.09520 A3 2.10049 0.00000 0.00001 0.00003 0.00003 2.10052 A4 2.09004 -0.00001 0.00000 -0.00005 -0.00005 2.08999 A5 2.10007 -0.00001 0.00001 -0.00006 -0.00005 2.10002 A6 2.09296 0.00003 -0.00001 0.00011 0.00011 2.09307 A7 2.16094 0.00003 -0.00001 0.00008 0.00007 2.16101 A8 2.15856 -0.00001 -0.00000 -0.00004 -0.00004 2.15852 A9 1.96295 -0.00000 0.00001 -0.00005 -0.00004 1.96291 A10 2.18604 0.00002 -0.00001 0.00006 0.00005 2.18609 A11 1.89024 0.00000 -0.00001 0.00003 0.00003 1.89026 A12 2.20690 -0.00002 0.00001 -0.00009 -0.00008 2.20682 A13 1.84072 -0.00000 0.00000 -0.00002 -0.00002 1.84070 A14 1.89209 0.00000 0.00000 0.00015 0.00015 1.89224 A15 1.89095 0.00000 -0.00000 -0.00013 -0.00013 1.89082 A16 1.98288 0.00004 -0.00001 0.00016 0.00015 1.98303 A17 1.98525 -0.00004 0.00001 -0.00013 -0.00012 1.98514 A18 1.86854 -0.00000 0.00000 -0.00003 -0.00003 1.86851 A19 1.84077 0.00001 -0.00000 0.00003 0.00003 1.84080 A20 1.98548 0.00003 -0.00002 -0.00018 -0.00020 1.98527 A21 1.98278 -0.00004 0.00002 0.00016 0.00018 1.98296 A22 1.89052 -0.00000 0.00000 -0.00012 -0.00011 1.89041 A23 1.89231 -0.00000 0.00000 0.00011 0.00011 1.89242 A24 1.86856 0.00000 -0.00000 -0.00000 -0.00001 1.86855 A25 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A26 2.18616 0.00001 -0.00001 0.00003 0.00002 2.18618 A27 2.20711 -0.00000 0.00001 -0.00003 -0.00001 2.20710 A28 2.10145 0.00000 -0.00000 0.00002 0.00002 2.10147 A29 2.08385 0.00000 0.00000 0.00001 0.00001 2.08386 A30 2.09789 -0.00001 -0.00000 -0.00003 -0.00003 2.09786 A31 2.08874 -0.00001 0.00001 -0.00004 -0.00004 2.08870 A32 2.09725 0.00001 -0.00000 0.00003 0.00003 2.09728 A33 2.09720 0.00000 -0.00000 0.00001 0.00001 2.09721 A34 2.10184 0.00000 -0.00000 0.00001 0.00001 2.10185 A35 2.09771 -0.00001 -0.00000 -0.00003 -0.00003 2.09768 A36 2.08363 0.00000 0.00000 0.00002 0.00002 2.08365 A37 2.08688 0.00001 -0.00000 0.00004 0.00003 2.08692 A38 2.09592 -0.00002 -0.00000 -0.00011 -0.00012 2.09581 A39 2.10027 0.00001 0.00001 0.00008 0.00009 2.10036 D1 -3.12967 -0.00018 0.00004 -0.00005 -0.00000 -3.12968 D2 -0.00404 0.00016 -0.00004 -0.00006 -0.00009 -0.00414 D3 -0.00040 -0.00020 0.00004 -0.00014 -0.00010 -0.00049 D4 3.12524 0.00013 -0.00004 -0.00015 -0.00019 3.12505 D5 -0.00139 -0.00006 0.00001 -0.00001 0.00000 -0.00139 D6 3.13954 -0.00004 0.00001 -0.00004 -0.00003 3.13951 D7 -3.13064 -0.00004 0.00001 0.00009 0.00010 -3.13054 D8 0.01030 -0.00002 0.00001 0.00005 0.00006 0.01036 D9 -2.40855 0.00090 0.00000 0.00000 -0.00000 -2.40855 D10 0.77719 0.00053 0.00002 0.00012 0.00014 0.77733 D11 0.74893 0.00057 0.00008 0.00001 0.00009 0.74902 D12 -2.34851 0.00020 0.00010 0.00013 0.00023 -2.34828 D13 0.00809 -0.00015 0.00004 0.00013 0.00017 0.00826 D14 3.13403 -0.00013 0.00004 0.00010 0.00014 3.13417 D15 3.13369 0.00018 -0.00004 0.00011 0.00008 3.13377 D16 -0.02355 0.00020 -0.00004 0.00009 0.00005 -0.02350 D17 0.02675 -0.00022 0.00000 -0.00077 -0.00077 0.02598 D18 -3.11838 -0.00019 0.00000 -0.00085 -0.00084 -3.11922 D19 3.12859 0.00012 -0.00002 -0.00088 -0.00090 3.12770 D20 -0.01654 0.00014 -0.00002 -0.00095 -0.00097 -0.01751 D21 3.12126 0.00020 -0.00003 -0.00008 -0.00010 3.12115 D22 -0.01917 0.00021 -0.00003 0.00001 -0.00003 -0.01919 D23 0.01935 -0.00014 -0.00001 0.00003 0.00002 0.01937 D24 -3.12107 -0.00012 -0.00002 0.00011 0.00010 -3.12097 D25 0.00678 -0.00008 0.00003 0.00146 0.00149 0.00827 D26 2.13625 -0.00003 0.00002 0.00172 0.00174 2.13799 D27 -2.12489 -0.00003 0.00002 0.00169 0.00171 -2.12318 D28 -3.13841 -0.00006 0.00003 0.00138 0.00142 -3.13699 D29 -1.00894 -0.00001 0.00002 0.00165 0.00167 -1.00727 D30 1.01311 -0.00001 0.00002 0.00162 0.00164 1.01475 D31 0.00425 0.00000 -0.00004 -0.00140 -0.00143 0.00282 D32 2.07358 0.00002 -0.00005 -0.00162 -0.00166 2.07191 D33 -2.06578 0.00002 -0.00005 -0.00164 -0.00169 -2.06747 D34 -2.06553 -0.00002 -0.00003 -0.00165 -0.00169 -2.06722 D35 0.00380 0.00000 -0.00004 -0.00188 -0.00192 0.00188 D36 2.14763 -0.00000 -0.00004 -0.00190 -0.00194 2.14569 D37 2.07395 -0.00002 -0.00003 -0.00164 -0.00167 2.07227 D38 -2.13991 0.00000 -0.00004 -0.00186 -0.00190 -2.14182 D39 0.00392 -0.00000 -0.00004 -0.00189 -0.00193 0.00199 D40 -0.01392 0.00008 0.00003 0.00089 0.00092 -0.01300 D41 3.12649 0.00006 0.00004 0.00081 0.00084 3.12733 D42 -2.14565 0.00003 0.00005 0.00115 0.00120 -2.14445 D43 0.99476 0.00002 0.00006 0.00107 0.00113 0.99588 D44 2.11558 0.00003 0.00005 0.00116 0.00121 2.11679 D45 -1.02720 0.00002 0.00006 0.00108 0.00113 -1.02606 D46 0.00273 -0.00003 0.00001 0.00000 0.00002 0.00274 D47 -3.13985 0.00001 -0.00000 0.00004 0.00004 -3.13981 D48 -3.13821 -0.00005 0.00002 0.00004 0.00005 -3.13815 D49 0.00240 -0.00001 0.00000 0.00007 0.00007 0.00247 D50 0.00138 0.00003 -0.00001 0.00007 0.00006 0.00144 D51 3.14131 0.00005 -0.00001 0.00002 0.00000 3.14132 D52 -3.13923 -0.00001 0.00000 0.00003 0.00004 -3.13919 D53 0.00071 0.00001 -0.00000 -0.00002 -0.00002 0.00069 D54 -0.00675 0.00006 -0.00002 -0.00013 -0.00015 -0.00690 D55 -3.13265 0.00004 -0.00001 -0.00010 -0.00012 -3.13277 D56 3.13648 0.00004 -0.00001 -0.00008 -0.00009 3.13639 D57 0.01058 0.00002 -0.00001 -0.00005 -0.00006 0.01052 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004269 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-3.046882D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815941 -1.136422 1.408521 2 6 0 -0.012023 0.001299 1.411490 3 7 0 1.228109 -0.006784 2.127663 4 6 0 1.685552 1.066655 2.912887 5 8 0 1.089228 2.096781 3.097304 6 6 0 3.044700 0.696179 3.482297 7 6 0 3.345880 -0.701304 2.941626 8 6 0 2.148303 -1.070180 2.082248 9 8 0 1.999753 -2.092100 1.462596 10 1 0 4.241110 -0.748376 2.320249 11 1 0 3.457014 -1.456809 3.720823 12 1 0 3.767126 1.451171 3.168874 13 1 0 2.985094 0.742610 4.570509 14 6 0 -2.011651 -1.129970 0.700955 15 6 0 -2.408466 0.003508 -0.000118 16 6 0 -1.599977 1.135041 0.006091 17 6 0 -0.399828 1.138465 0.706015 18 1 0 0.223216 2.020919 0.716601 19 1 0 -1.900856 2.022446 -0.537362 20 1 0 -3.342316 0.004819 -0.549139 21 1 0 -2.633263 -2.017057 0.699287 22 1 0 -0.503560 -2.020891 1.944499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393091 0.000000 3 N 2.443642 1.432095 0.000000 4 C 3.657066 2.504184 1.406450 0.000000 5 O 4.115247 2.906160 2.320448 1.204480 0.000000 6 C 4.750107 3.756947 2.372592 1.519461 2.435934 7 C 4.456511 3.756392 2.372730 2.425530 3.598055 8 C 3.040565 2.502996 1.406993 2.338838 3.490218 9 O 2.973950 2.903821 2.320839 3.489957 4.587816 10 H 5.153211 4.413275 3.108894 3.190052 4.316606 11 H 4.869038 4.415124 3.099799 3.187273 4.315460 12 H 5.549682 4.412764 3.107468 2.132212 2.755553 13 H 5.289309 4.417199 3.100981 2.131085 2.756523 14 C 1.389394 2.404817 3.713905 4.836023 5.076403 15 C 2.412435 2.781291 4.213340 5.135841 5.119539 16 C 2.782277 2.404603 3.715226 4.387350 4.208606 17 C 2.416977 1.393282 2.445988 3.037145 2.975553 18 H 3.395203 2.148738 2.666925 2.805837 2.534458 19 H 3.865482 3.383896 4.583727 5.067552 4.707114 20 H 3.393735 3.864574 5.296620 6.196174 6.108308 21 H 2.140372 3.384065 4.581665 5.749911 6.044096 22 H 1.080342 2.148246 2.662490 3.906780 4.563021 6 7 8 9 10 6 C 0.000000 7 C 1.528396 0.000000 8 C 2.425632 1.519471 0.000000 9 O 3.598000 2.435960 1.204307 0.000000 10 H 2.206466 1.090761 2.130738 2.750426 0.000000 11 H 2.205053 1.091003 2.132402 2.761665 1.754506 12 H 1.090938 2.205048 3.187248 4.311584 2.404751 13 H 1.090832 2.206426 3.190277 4.320370 2.977295 14 C 6.052881 5.823015 4.383693 4.194896 6.470297 15 C 6.507228 6.501009 5.123787 5.095439 7.082816 16 C 5.818044 6.037469 4.819028 5.049149 6.559030 17 C 4.446136 4.734241 3.642128 4.094747 5.263480 18 H 4.167107 4.702368 3.889196 4.541973 5.136550 19 H 6.509621 6.859331 5.729082 6.011994 7.318957 20 H 7.584486 7.577336 6.182775 6.081271 8.143036 21 H 6.880847 6.519927 5.066807 4.696074 7.175937 22 H 4.726251 4.189721 2.820497 2.550271 4.926700 11 12 13 14 15 11 H 0.000000 12 H 2.976099 0.000000 13 H 2.404604 1.754484 0.000000 14 C 6.255616 6.793171 6.591469 0.000000 15 C 7.098013 7.090569 7.108262 1.390589 0.000000 16 C 6.788968 6.237702 6.481573 2.404701 1.390704 17 C 5.540735 4.850459 5.152543 2.782769 2.412754 18 H 5.619377 4.347131 4.910667 3.863028 3.392549 19 H 7.677508 6.796216 7.183372 3.388722 2.149979 20 H 8.160872 8.152283 8.172591 2.149686 1.083283 21 H 6.821659 7.687161 7.359895 1.083203 2.149974 22 H 4.377176 5.638534 5.167550 2.148134 3.392402 16 17 18 19 20 16 C 0.000000 17 C 1.389340 0.000000 18 H 2.147939 1.080287 0.000000 19 H 1.083216 2.140209 2.466599 0.000000 20 H 2.149750 3.393936 4.287165 2.479670 0.000000 21 H 3.388794 3.865955 4.946214 4.287577 2.479780 22 H 3.862572 3.395016 4.286277 4.945771 4.287221 21 22 21 H 0.000000 22 H 2.467023 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6178184 0.6118202 0.4746233 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0877875232 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000021 -0.000303 -0.000124 Rot= 1.000000 0.000082 -0.000018 0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893472082 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452738 0.000313786 0.000778504 2 6 0.000418970 -0.000667100 -0.000728619 3 7 0.000487670 0.000743283 -0.000841918 4 6 -0.000463921 -0.000373948 0.000791319 5 8 0.000005516 -0.000006436 0.000002227 6 6 0.000004088 -0.000004286 0.000000867 7 6 -0.000001944 0.000003257 -0.000001512 8 6 0.000002739 -0.000010142 -0.000003966 9 8 0.000001384 0.000005631 0.000003410 10 1 0.000000022 0.000000308 0.000000903 11 1 -0.000000494 -0.000001445 0.000000474 12 1 -0.000000303 -0.000000155 0.000000559 13 1 -0.000000971 -0.000000376 0.000000590 14 6 0.000003510 -0.000002865 0.000003170 15 6 0.000000073 0.000003308 -0.000001934 16 6 -0.000000695 0.000000263 -0.000002442 17 6 -0.000002430 -0.000003238 0.000000691 18 1 -0.000000659 -0.000000762 0.000000036 19 1 -0.000000128 0.000000761 0.000001382 20 1 0.000000393 0.000000160 -0.000000165 21 1 0.000000030 0.000000228 -0.000002280 22 1 -0.000000112 -0.000000232 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841918 RMS 0.000262323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897366 RMS 0.000128295 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 38 out of 61 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= -3.14D-08 DEPred=-3.05D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.37D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00056 0.00552 0.00855 0.01751 0.01889 Eigenvalues --- 0.01976 0.02155 0.02248 0.02250 0.02299 Eigenvalues --- 0.02600 0.02764 0.02786 0.03531 0.03601 Eigenvalues --- 0.04750 0.05061 0.05478 0.07802 0.08560 Eigenvalues --- 0.08997 0.10329 0.13428 0.14789 0.15006 Eigenvalues --- 0.15620 0.15957 0.18908 0.19955 0.20881 Eigenvalues --- 0.21640 0.22073 0.23961 0.25351 0.25892 Eigenvalues --- 0.28250 0.28755 0.29896 0.31570 0.34473 Eigenvalues --- 0.34662 0.34703 0.34752 0.35457 0.35583 Eigenvalues --- 0.35619 0.35696 0.35952 0.36535 0.40673 Eigenvalues --- 0.42752 0.43364 0.45778 0.46906 0.48222 Eigenvalues --- 0.49291 0.53287 0.95212 0.994481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.03873105D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88427 0.11573 Iteration 1 RMS(Cart)= 0.00008583 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00000 0.00000 0.00001 0.00001 2.63257 R2 2.62557 -0.00000 0.00000 -0.00001 -0.00001 2.62557 R3 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R4 2.70627 0.00000 -0.00000 0.00000 0.00000 2.70627 R5 2.63292 -0.00000 0.00000 -0.00001 -0.00001 2.63291 R6 2.65781 0.00000 0.00000 0.00000 0.00000 2.65781 R7 2.65883 0.00000 -0.00001 0.00003 0.00002 2.65885 R8 2.27614 -0.00001 0.00000 -0.00001 -0.00001 2.27613 R9 2.87137 0.00000 -0.00000 0.00001 0.00001 2.87137 R10 2.88825 -0.00000 0.00001 -0.00001 -0.00001 2.88824 R11 2.06157 0.00000 0.00000 0.00000 0.00000 2.06158 R12 2.06137 0.00000 -0.00000 0.00000 -0.00000 2.06137 R13 2.87138 -0.00000 -0.00000 -0.00000 -0.00001 2.87138 R14 2.06124 -0.00000 -0.00000 -0.00000 -0.00000 2.06124 R15 2.06170 0.00000 0.00000 0.00000 0.00001 2.06170 R16 2.27581 -0.00001 0.00000 -0.00001 -0.00001 2.27580 R17 2.62783 0.00000 -0.00000 0.00001 0.00001 2.62784 R18 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R19 2.62805 -0.00000 0.00000 -0.00001 -0.00000 2.62805 R20 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R21 2.62547 0.00000 -0.00000 0.00000 0.00000 2.62547 R22 2.04698 -0.00000 -0.00000 -0.00000 -0.00000 2.04698 R23 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 A1 2.08739 -0.00000 -0.00000 0.00001 0.00001 2.08740 A2 2.09520 -0.00000 0.00001 -0.00001 -0.00000 2.09520 A3 2.10052 0.00000 -0.00000 0.00000 -0.00000 2.10052 A4 2.08999 -0.00001 0.00001 -0.00002 -0.00002 2.08997 A5 2.10002 0.00000 0.00001 -0.00002 -0.00001 2.10001 A6 2.09307 0.00001 -0.00001 0.00004 0.00003 2.09309 A7 2.16101 0.00001 -0.00001 0.00002 0.00001 2.16103 A8 2.15852 -0.00000 0.00000 -0.00001 -0.00001 2.15852 A9 1.96291 0.00001 0.00000 -0.00001 -0.00001 1.96291 A10 2.18609 0.00001 -0.00001 0.00001 0.00001 2.18610 A11 1.89026 -0.00001 -0.00000 0.00000 0.00000 1.89027 A12 2.20682 -0.00000 0.00001 -0.00002 -0.00001 2.20681 A13 1.84070 0.00000 0.00000 -0.00000 0.00000 1.84070 A14 1.89224 -0.00000 -0.00002 -0.00000 -0.00002 1.89222 A15 1.89082 0.00000 0.00002 -0.00001 0.00001 1.89083 A16 1.98303 0.00004 -0.00002 -0.00000 -0.00002 1.98301 A17 1.98514 -0.00004 0.00001 0.00001 0.00002 1.98516 A18 1.86851 0.00000 0.00000 -0.00000 0.00000 1.86851 A19 1.84080 0.00000 -0.00000 0.00001 0.00001 1.84081 A20 1.98527 0.00004 0.00002 -0.00001 0.00001 1.98529 A21 1.98296 -0.00004 -0.00002 0.00000 -0.00002 1.98294 A22 1.89041 -0.00000 0.00001 0.00001 0.00002 1.89043 A23 1.89242 0.00000 -0.00001 -0.00001 -0.00002 1.89240 A24 1.86855 0.00000 0.00000 -0.00000 -0.00000 1.86855 A25 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A26 2.18618 0.00000 -0.00000 0.00001 0.00000 2.18618 A27 2.20710 0.00000 0.00000 -0.00000 -0.00000 2.20710 A28 2.10147 -0.00000 -0.00000 -0.00000 -0.00000 2.10146 A29 2.08386 0.00000 -0.00000 0.00001 0.00001 2.08387 A30 2.09786 -0.00000 0.00000 -0.00001 -0.00001 2.09785 A31 2.08870 0.00000 0.00000 -0.00000 -0.00000 2.08870 A32 2.09728 -0.00000 -0.00000 0.00000 -0.00000 2.09727 A33 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A34 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A35 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A36 2.08365 0.00000 -0.00000 0.00000 0.00000 2.08366 A37 2.08692 -0.00000 -0.00000 0.00001 0.00001 2.08692 A38 2.09581 0.00000 0.00001 -0.00002 -0.00001 2.09580 A39 2.10036 -0.00000 -0.00001 0.00001 0.00000 2.10036 D1 -3.12968 -0.00018 0.00000 0.00002 0.00002 -3.12965 D2 -0.00414 0.00016 0.00001 -0.00001 0.00000 -0.00413 D3 -0.00049 -0.00020 0.00001 0.00001 0.00002 -0.00048 D4 3.12505 0.00014 0.00002 -0.00002 -0.00000 3.12505 D5 -0.00139 -0.00006 -0.00000 -0.00000 -0.00000 -0.00139 D6 3.13951 -0.00004 0.00000 -0.00002 -0.00001 3.13950 D7 -3.13054 -0.00004 -0.00001 0.00002 0.00001 -3.13053 D8 0.01036 -0.00002 -0.00001 0.00000 -0.00001 0.01036 D9 -2.40855 0.00090 0.00000 0.00000 -0.00000 -2.40855 D10 0.77733 0.00053 -0.00002 0.00001 -0.00001 0.77732 D11 0.74902 0.00056 -0.00001 0.00003 0.00002 0.74904 D12 -2.34828 0.00019 -0.00003 0.00004 0.00002 -2.34827 D13 0.00826 -0.00016 -0.00002 0.00002 -0.00000 0.00825 D14 3.13417 -0.00014 -0.00002 0.00002 0.00001 3.13418 D15 3.13377 0.00018 -0.00001 -0.00002 -0.00002 3.13375 D16 -0.02350 0.00020 -0.00001 -0.00001 -0.00001 -0.02352 D17 0.02598 -0.00021 0.00009 -0.00004 0.00005 0.02603 D18 -3.11922 -0.00019 0.00010 -0.00003 0.00007 -3.11915 D19 3.12770 0.00012 0.00010 -0.00005 0.00005 3.12775 D20 -0.01751 0.00014 0.00011 -0.00004 0.00007 -0.01744 D21 3.12115 0.00019 0.00001 0.00004 0.00005 3.12120 D22 -0.01919 0.00021 0.00000 0.00002 0.00003 -0.01917 D23 0.01937 -0.00014 -0.00000 0.00005 0.00004 0.01942 D24 -3.12097 -0.00012 -0.00001 0.00003 0.00002 -3.12095 D25 0.00827 -0.00008 -0.00017 0.00002 -0.00016 0.00811 D26 2.13799 -0.00003 -0.00020 0.00001 -0.00019 2.13780 D27 -2.12318 -0.00003 -0.00020 0.00001 -0.00019 -2.12337 D28 -3.13699 -0.00006 -0.00016 0.00003 -0.00014 -3.13713 D29 -1.00727 -0.00001 -0.00019 0.00002 -0.00017 -1.00744 D30 1.01475 -0.00001 -0.00019 0.00002 -0.00017 1.01458 D31 0.00282 0.00000 0.00017 0.00001 0.00018 0.00299 D32 2.07191 0.00002 0.00019 0.00002 0.00021 2.07212 D33 -2.06747 0.00002 0.00020 0.00001 0.00021 -2.06726 D34 -2.06722 -0.00002 0.00020 0.00001 0.00021 -2.06701 D35 0.00188 0.00000 0.00022 0.00002 0.00024 0.00212 D36 2.14569 -0.00000 0.00022 0.00001 0.00024 2.14593 D37 2.07227 -0.00002 0.00019 0.00001 0.00020 2.07247 D38 -2.14182 0.00000 0.00022 0.00002 0.00024 -2.14158 D39 0.00199 -0.00000 0.00022 0.00001 0.00023 0.00222 D40 -0.01300 0.00008 -0.00011 -0.00003 -0.00014 -0.01314 D41 3.12733 0.00006 -0.00010 -0.00002 -0.00012 3.12721 D42 -2.14445 0.00003 -0.00014 -0.00003 -0.00017 -2.14462 D43 0.99588 0.00001 -0.00013 -0.00002 -0.00015 0.99573 D44 2.11679 0.00003 -0.00014 -0.00003 -0.00017 2.11662 D45 -1.02606 0.00001 -0.00013 -0.00002 -0.00015 -1.02621 D46 0.00274 -0.00003 -0.00000 0.00000 -0.00000 0.00274 D47 -3.13981 0.00001 -0.00000 0.00001 0.00000 -3.13981 D48 -3.13815 -0.00005 -0.00001 0.00002 0.00001 -3.13814 D49 0.00247 -0.00001 -0.00001 0.00002 0.00002 0.00249 D50 0.00144 0.00003 -0.00001 0.00001 0.00000 0.00144 D51 3.14132 0.00005 -0.00000 0.00001 0.00001 3.14133 D52 -3.13919 -0.00001 -0.00000 0.00000 -0.00000 -3.13920 D53 0.00069 0.00001 0.00000 0.00001 0.00001 0.00070 D54 -0.00690 0.00006 0.00002 -0.00002 0.00000 -0.00690 D55 -3.13277 0.00004 0.00001 -0.00003 -0.00001 -3.13278 D56 3.13639 0.00004 0.00001 -0.00002 -0.00001 3.13638 D57 0.01052 0.00002 0.00001 -0.00003 -0.00002 0.01050 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.260307D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0803 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4321 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3933 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4065 -DE/DX = 0.0 ! ! R7 R(3,8) 1.407 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2045 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5195 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5284 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5195 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.091 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3906 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3907 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5987 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0463 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.3511 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7474 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.3222 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.924 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.8169 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6744 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.4667 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.2539 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.3042 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.4416 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4642 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4175 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.336 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6192 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.74 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0577 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.47 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.7478 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6155 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3124 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4278 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0601 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.284 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.2586 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.4573 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.4051 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.3964 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1985 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.6737 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.165 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.1613 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.4271 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1882 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.3846 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5716 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.0808 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.3415 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.3174 -DE/DX = -0.0002 ! ! D2 D(14,1,2,17) -0.2369 -DE/DX = 0.0002 ! ! D3 D(22,1,2,3) -0.0283 -DE/DX = -0.0002 ! ! D4 D(22,1,2,17) 179.0521 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) -0.0798 -DE/DX = -0.0001 ! ! D6 D(2,1,14,21) 179.8807 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.3666 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.5939 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -137.9999 -DE/DX = 0.0009 ! ! D10 D(1,2,3,8) 44.5375 -DE/DX = 0.0005 ! ! D11 D(17,2,3,4) 42.9159 -DE/DX = 0.0006 ! ! D12 D(17,2,3,8) -134.5467 -DE/DX = 0.0002 ! ! D13 D(1,2,17,16) 0.4731 -DE/DX = -0.0002 ! ! D14 D(1,2,17,18) 179.5745 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.5519 -DE/DX = 0.0002 ! ! D16 D(3,2,17,18) -1.3467 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) 1.4886 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.7183 -DE/DX = -0.0002 ! ! D19 D(8,3,4,5) 179.2037 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -1.0032 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 178.829 -DE/DX = 0.0002 ! ! D22 D(2,3,8,9) -1.0997 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.1101 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.8186 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.4738 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.4976 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.6492 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.7362 -DE/DX = -0.0001 ! ! D29 D(5,4,6,12) -57.7124 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.1408 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.1613 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.7118 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.4571 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.4427 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.1077 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.9389 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.7326 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.717 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.1142 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.7448 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 179.1828 -DE/DX = 0.0001 ! ! D42 D(10,7,8,3) -122.8677 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.0599 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.2834 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.789 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1572 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.8981 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.803 -DE/DX = -0.0001 ! ! D49 D(21,14,15,20) 0.1418 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0822 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.9842 -DE/DX = 0.0001 ! ! D52 D(20,15,16,17) -179.8625 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0394 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.3954 -DE/DX = 0.0001 ! ! D55 D(15,16,17,18) -179.4945 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.7019 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.6028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01728114 RMS(Int)= 0.00736661 Iteration 2 RMS(Cart)= 0.00015641 RMS(Int)= 0.00736590 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00736590 Iteration 1 RMS(Cart)= 0.01017314 RMS(Int)= 0.00433708 Iteration 2 RMS(Cart)= 0.00598967 RMS(Int)= 0.00483364 Iteration 3 RMS(Cart)= 0.00352646 RMS(Int)= 0.00550506 Iteration 4 RMS(Cart)= 0.00207626 RMS(Int)= 0.00598914 Iteration 5 RMS(Cart)= 0.00122244 RMS(Int)= 0.00629746 Iteration 6 RMS(Cart)= 0.00071974 RMS(Int)= 0.00648582 Iteration 7 RMS(Cart)= 0.00042377 RMS(Int)= 0.00659888 Iteration 8 RMS(Cart)= 0.00024951 RMS(Int)= 0.00666615 Iteration 9 RMS(Cart)= 0.00014690 RMS(Int)= 0.00670599 Iteration 10 RMS(Cart)= 0.00008649 RMS(Int)= 0.00672953 Iteration 11 RMS(Cart)= 0.00005093 RMS(Int)= 0.00674341 Iteration 12 RMS(Cart)= 0.00002998 RMS(Int)= 0.00675160 Iteration 13 RMS(Cart)= 0.00001765 RMS(Int)= 0.00675642 Iteration 14 RMS(Cart)= 0.00001039 RMS(Int)= 0.00675926 Iteration 15 RMS(Cart)= 0.00000612 RMS(Int)= 0.00676094 Iteration 16 RMS(Cart)= 0.00000360 RMS(Int)= 0.00676192 Iteration 17 RMS(Cart)= 0.00000212 RMS(Int)= 0.00676250 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00676284 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00676304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820684 -1.121496 1.428094 2 6 0 0.006695 -0.001624 1.378943 3 7 0 1.246386 -0.002085 2.095930 4 6 0 1.669602 1.049564 2.928501 5 8 0 1.051748 2.061981 3.138641 6 6 0 3.025656 0.682949 3.507794 7 6 0 3.356091 -0.693947 2.932076 8 6 0 2.177325 -1.055710 2.044047 9 8 0 2.050488 -2.064503 1.398514 10 1 0 4.261858 -0.715692 2.324659 11 1 0 3.463438 -1.466725 3.694726 12 1 0 3.739666 1.460379 3.231895 13 1 0 2.947856 0.691435 4.595887 14 6 0 -2.027656 -1.113854 0.739887 15 6 0 -2.416513 0.006408 0.013529 16 6 0 -1.590772 1.124943 -0.021547 17 6 0 -0.379345 1.126873 0.658700 18 1 0 0.255116 2.001088 0.640819 19 1 0 -1.887953 2.004082 -0.580282 20 1 0 -3.359675 0.009174 -0.519361 21 1 0 -2.665371 -1.988823 0.775048 22 1 0 -0.516754 -1.994418 1.987415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 N 2.443740 1.432098 0.000000 4 C 3.628533 2.504274 1.406504 0.000000 5 O 4.070197 2.906396 2.320668 1.204530 0.000000 6 C 4.730276 3.756963 2.372432 1.519496 2.436045 7 C 4.459844 3.756326 2.372481 2.425713 3.598306 8 C 3.061337 2.503017 1.406934 2.339277 3.490710 9 O 3.022212 2.903953 2.320891 3.490465 4.588398 10 H 5.176943 4.417090 3.107189 3.193829 4.322366 11 H 4.859065 4.411173 3.101071 3.183812 4.310134 12 H 5.542254 4.416555 3.105747 2.132131 2.755998 13 H 5.246287 4.413557 3.102540 2.131282 2.756300 14 C 1.389412 2.405001 3.714059 4.810418 5.032164 15 C 2.412433 2.781431 4.213466 5.126556 5.101034 16 C 2.782263 2.404668 3.715289 4.397557 4.224659 17 C 2.417005 1.393299 2.446054 3.058784 3.012069 18 H 3.395243 2.148812 2.666958 2.853008 2.622488 19 H 3.865472 3.383949 4.583765 5.087127 4.740842 20 H 3.393739 3.864727 5.296760 6.185773 6.087335 21 H 2.140465 3.384314 4.581888 5.714993 5.984359 22 H 1.080373 2.148363 2.662674 3.864147 4.498878 6 7 8 9 10 6 C 0.000000 7 C 1.528555 0.000000 8 C 2.425934 1.519525 0.000000 9 O 3.598404 2.436152 1.204352 0.000000 10 H 2.210023 1.090799 2.130641 2.750853 0.000000 11 H 2.201749 1.091030 2.132548 2.761586 1.754596 12 H 1.091022 2.208652 3.191018 4.317338 2.414757 13 H 1.090904 2.203226 3.187180 4.315514 2.977429 14 C 6.035377 5.828099 4.402962 4.238959 6.498309 15 C 6.502677 6.506256 5.133658 5.114778 7.103759 16 C 5.827780 6.041830 4.818764 5.044593 6.568555 17 C 4.461887 4.736782 3.635851 4.078761 5.264146 18 H 4.199158 4.704159 3.874009 4.508490 5.125445 19 H 6.526968 6.864110 5.725025 5.998361 7.325028 20 H 7.579208 7.583423 6.193820 6.103133 8.167107 21 H 6.855221 6.525908 5.092422 4.757495 7.211702 22 H 4.693455 4.193154 2.853497 2.634852 4.958226 11 12 13 14 15 11 H 0.000000 12 H 2.976316 0.000000 13 H 2.394906 1.754626 0.000000 14 C 6.245615 6.789609 6.548551 0.000000 15 C 7.091908 7.097215 7.088281 1.390609 0.000000 16 C 6.787671 6.253878 6.489050 2.404759 1.390755 17 C 5.541768 4.868143 5.173134 2.782873 2.412829 18 H 5.625425 4.375858 4.960705 3.863124 3.392616 19 H 7.678515 6.818974 7.204222 3.388789 2.150044 20 H 8.154243 8.159569 8.149612 2.149691 1.083297 21 H 6.808774 7.678385 7.300062 1.083276 2.150067 22 H 4.362947 5.621519 5.101124 2.148148 3.392435 16 17 18 19 20 16 C 0.000000 17 C 1.389351 0.000000 18 H 2.147944 1.080329 0.000000 19 H 1.083229 2.140203 2.466545 0.000000 20 H 2.149831 3.394031 4.287243 2.479785 0.000000 21 H 3.388933 3.866137 4.946377 4.287725 2.479827 22 H 3.862624 3.395118 4.286394 4.945832 4.287249 21 22 21 H 0.000000 22 H 2.467066 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6175660 0.6079195 0.4769064 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.7047989022 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.61D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004941 0.026882 -0.010789 Rot= 0.999980 -0.005296 -0.000238 -0.003321 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893562326 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412371 0.000448133 -0.000577533 2 6 -0.001437656 0.000762574 0.001554493 3 7 0.000834175 -0.000327546 -0.000362471 4 6 -0.000577225 0.000430751 0.000244099 5 8 -0.000118092 -0.000391614 -0.000360278 6 6 -0.000038597 -0.000129459 0.000155978 7 6 -0.000040491 -0.000107971 0.000172813 8 6 0.000081768 0.000092944 -0.000559509 9 8 -0.000546127 0.000218153 0.000081314 10 1 0.000020430 0.000300070 0.000101057 11 1 0.000063570 -0.000210657 -0.000223496 12 1 0.000110735 -0.000259430 -0.000134138 13 1 -0.000073414 0.000297704 -0.000048248 14 6 0.000044377 -0.000340556 -0.000001094 15 6 0.000133544 0.000178629 0.000194332 16 6 -0.000091252 0.000129456 -0.000168977 17 6 0.000632253 -0.001023567 -0.000226488 18 1 0.000345107 0.000145431 0.000011353 19 1 -0.000046927 -0.000011475 0.000026744 20 1 0.000048286 -0.000006026 -0.000018118 21 1 -0.000007433 0.000053834 -0.000007331 22 1 0.000250596 -0.000249379 0.000145499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554493 RMS 0.000404367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825329 RMS 0.000250599 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00056 0.00554 0.00861 0.01752 0.01889 Eigenvalues --- 0.01978 0.02155 0.02248 0.02250 0.02299 Eigenvalues --- 0.02599 0.02765 0.02786 0.03532 0.03602 Eigenvalues --- 0.04748 0.05063 0.05478 0.07803 0.08562 Eigenvalues --- 0.08997 0.10329 0.13428 0.14788 0.15004 Eigenvalues --- 0.15618 0.15957 0.18883 0.19945 0.20887 Eigenvalues --- 0.21642 0.22069 0.23959 0.25348 0.25889 Eigenvalues --- 0.28252 0.28746 0.29887 0.31556 0.34472 Eigenvalues --- 0.34662 0.34703 0.34752 0.35456 0.35583 Eigenvalues --- 0.35619 0.35695 0.35953 0.36534 0.40673 Eigenvalues --- 0.42751 0.43361 0.45754 0.46905 0.48224 Eigenvalues --- 0.49269 0.53210 0.95212 0.994471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.10314012D-05 EMin= 5.62494986D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01463335 RMS(Int)= 0.00009317 Iteration 2 RMS(Cart)= 0.00014494 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001719 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000164 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 -0.00060 0.00000 -0.00185 -0.00184 2.63098 R2 2.62561 -0.00011 0.00000 -0.00003 -0.00003 2.62558 R3 2.04161 0.00035 0.00000 0.00105 0.00105 2.04266 R4 2.70627 -0.00071 0.00000 -0.00108 -0.00108 2.70519 R5 2.63295 -0.00083 0.00000 -0.00194 -0.00193 2.63102 R6 2.65791 -0.00053 0.00000 -0.00168 -0.00168 2.65623 R7 2.65872 -0.00073 0.00000 -0.00233 -0.00233 2.65639 R8 2.27623 -0.00033 0.00000 -0.00044 -0.00044 2.27579 R9 2.87143 0.00013 0.00000 0.00080 0.00080 2.87223 R10 2.88855 0.00027 0.00000 0.00136 0.00136 2.88991 R11 2.06173 -0.00008 0.00000 -0.00023 -0.00023 2.06150 R12 2.06151 -0.00004 0.00000 -0.00009 -0.00009 2.06142 R13 2.87149 0.00009 0.00000 0.00073 0.00073 2.87222 R14 2.06131 -0.00005 0.00000 0.00007 0.00007 2.06138 R15 2.06175 -0.00000 0.00000 -0.00021 -0.00021 2.06153 R16 2.27590 -0.00017 0.00000 -0.00012 -0.00012 2.27577 R17 2.62787 0.00016 0.00000 0.00041 0.00040 2.62827 R18 2.04710 -0.00004 0.00000 -0.00018 -0.00018 2.04691 R19 2.62815 -0.00000 0.00000 0.00021 0.00020 2.62835 R20 2.04713 -0.00003 0.00000 -0.00002 -0.00002 2.04711 R21 2.62549 0.00003 0.00000 0.00005 0.00005 2.62555 R22 2.04701 -0.00001 0.00000 -0.00009 -0.00009 2.04692 R23 2.04153 0.00032 0.00000 0.00112 0.00112 2.04265 A1 2.08746 -0.00010 0.00000 -0.00077 -0.00075 2.08671 A2 2.09515 -0.00009 0.00000 -0.00098 -0.00098 2.09417 A3 2.10048 0.00019 0.00000 0.00175 0.00175 2.10222 A4 2.08996 -0.00001 0.00000 0.00036 0.00025 2.09021 A5 2.09986 0.00051 0.00000 0.00239 0.00231 2.10217 A6 2.09314 -0.00049 0.00000 -0.00223 -0.00234 2.09080 A7 2.16107 -0.00037 0.00000 -0.00264 -0.00264 2.15843 A8 2.15863 -0.00031 0.00000 -0.00065 -0.00066 2.15797 A9 1.96348 0.00068 0.00000 0.00328 0.00328 1.96676 A10 2.18631 -0.00032 0.00000 -0.00179 -0.00178 2.18453 A11 1.88999 -0.00034 0.00000 -0.00173 -0.00173 1.88826 A12 2.20688 0.00066 0.00000 0.00351 0.00352 2.21040 A13 1.84073 -0.00002 0.00000 0.00002 0.00001 1.84074 A14 1.89201 0.00016 0.00000 0.00098 0.00098 1.89299 A15 1.89097 -0.00015 0.00000 -0.00021 -0.00021 1.89076 A16 1.98794 -0.00027 0.00000 -0.00458 -0.00457 1.98337 A17 1.98024 0.00028 0.00000 0.00382 0.00382 1.98406 A18 1.86854 -0.00000 0.00000 0.00005 0.00005 1.86859 A19 1.84094 -0.00012 0.00000 -0.00010 -0.00011 1.84083 A20 1.99018 -0.00022 0.00000 -0.00609 -0.00609 1.98409 A21 1.97797 0.00027 0.00000 0.00532 0.00532 1.98329 A22 1.89018 0.00019 0.00000 0.00055 0.00055 1.89072 A23 1.89253 -0.00010 0.00000 0.00050 0.00050 1.89303 A24 1.86861 -0.00003 0.00000 -0.00008 -0.00007 1.86854 A25 1.88962 -0.00020 0.00000 -0.00145 -0.00145 1.88817 A26 2.18629 -0.00050 0.00000 -0.00174 -0.00174 2.18455 A27 2.20727 0.00070 0.00000 0.00320 0.00320 2.21047 A28 2.10141 -0.00023 0.00000 -0.00115 -0.00116 2.10026 A29 2.08389 0.00015 0.00000 0.00133 0.00133 2.08521 A30 2.09788 0.00008 0.00000 -0.00017 -0.00017 2.09771 A31 2.08869 0.00012 0.00000 0.00158 0.00156 2.09026 A32 2.09723 -0.00005 0.00000 -0.00075 -0.00075 2.09649 A33 2.09725 -0.00007 0.00000 -0.00081 -0.00081 2.09644 A34 2.10188 -0.00023 0.00000 -0.00148 -0.00149 2.10040 A35 2.09769 0.00008 0.00000 -0.00007 -0.00007 2.09763 A36 2.08361 0.00015 0.00000 0.00155 0.00155 2.08516 A37 2.08697 -0.00007 0.00000 -0.00043 -0.00042 2.08656 A38 2.09584 -0.00013 0.00000 -0.00145 -0.00145 2.09439 A39 2.10029 0.00021 0.00000 0.00186 0.00185 2.10214 D1 3.13280 0.00025 0.00000 0.01334 0.01338 -3.13701 D2 0.01424 -0.00026 0.00000 -0.01272 -0.01273 0.00151 D3 -0.02366 0.00025 0.00000 0.01421 0.01423 -0.00943 D4 3.14096 -0.00026 0.00000 -0.01186 -0.01188 3.12908 D5 -0.00868 0.00006 0.00000 0.00385 0.00385 -0.00482 D6 3.13459 0.00006 0.00000 0.00283 0.00283 3.13742 D7 -3.13535 0.00007 0.00000 0.00301 0.00302 -3.13233 D8 0.00792 0.00007 0.00000 0.00199 0.00199 0.00991 D9 -2.30384 -0.00017 0.00000 0.00000 0.00000 -2.30383 D10 0.83887 -0.00008 0.00000 0.00790 0.00790 0.84677 D11 0.81482 0.00035 0.00000 0.02602 0.02600 0.84082 D12 -2.32566 0.00044 0.00000 0.03393 0.03390 -2.29176 D13 -0.01012 0.00029 0.00000 0.01391 0.01392 0.00381 D14 3.11825 0.00026 0.00000 0.01245 0.01246 3.13071 D15 -3.12864 -0.00023 0.00000 -0.01223 -0.01223 -3.14087 D16 -0.00027 -0.00025 0.00000 -0.01370 -0.01369 -0.01397 D17 0.00144 -0.00008 0.00000 0.00256 0.00256 0.00400 D18 -3.14138 -0.00003 0.00000 0.00271 0.00271 -3.13867 D19 -3.14115 -0.00016 0.00000 -0.00456 -0.00457 3.13746 D20 -0.00079 -0.00011 0.00000 -0.00441 -0.00442 -0.00521 D21 -3.13982 0.00003 0.00000 -0.00776 -0.00777 3.13559 D22 0.00537 -0.00003 0.00000 -0.01065 -0.01065 -0.00528 D23 0.00278 0.00011 0.00000 -0.00065 -0.00064 0.00213 D24 -3.13522 0.00005 0.00000 -0.00354 -0.00352 -3.13874 D25 -0.00149 0.00006 0.00000 0.00750 0.00750 0.00601 D26 2.13393 -0.00018 0.00000 0.00262 0.00262 2.13655 D27 -2.12725 -0.00018 0.00000 0.00309 0.00309 -2.12416 D28 3.13886 0.00011 0.00000 0.00765 0.00765 -3.13668 D29 -1.00891 -0.00012 0.00000 0.00277 0.00277 -1.00614 D30 1.01309 -0.00012 0.00000 0.00324 0.00324 1.01634 D31 0.00299 0.00001 0.00000 -0.00763 -0.00763 -0.00464 D32 2.07463 0.00004 0.00000 -0.01042 -0.01042 2.06421 D33 -2.06476 0.00005 0.00000 -0.01110 -0.01111 -2.07587 D34 -2.06950 -0.00003 0.00000 -0.00629 -0.00630 -2.07580 D35 0.00214 0.00000 0.00000 -0.00909 -0.00909 -0.00695 D36 2.14593 0.00002 0.00000 -0.00977 -0.00977 2.13616 D37 2.06995 -0.00004 0.00000 -0.00578 -0.00578 2.06417 D38 -2.14159 -0.00000 0.00000 -0.00857 -0.00857 -2.15016 D39 0.00220 0.00001 0.00000 -0.00925 -0.00925 -0.00705 D40 -0.00354 -0.00007 0.00000 0.00534 0.00533 0.00179 D41 3.13440 -0.00001 0.00000 0.00825 0.00825 -3.14053 D42 -2.14075 0.00016 0.00000 0.01230 0.01230 -2.12845 D43 0.99719 0.00022 0.00000 0.01521 0.01522 1.01241 D44 2.12049 0.00014 0.00000 0.01183 0.01183 2.13232 D45 -1.02476 0.00020 0.00000 0.01475 0.01475 -1.01001 D46 -0.00095 0.00011 0.00000 0.00376 0.00375 0.00280 D47 -3.13861 -0.00001 0.00000 -0.00031 -0.00031 -3.13893 D48 3.13895 0.00011 0.00000 0.00479 0.00479 -3.13945 D49 0.00129 -0.00001 0.00000 0.00072 0.00072 0.00201 D50 0.00512 -0.00008 0.00000 -0.00255 -0.00255 0.00258 D51 -3.13576 -0.00011 0.00000 -0.00437 -0.00436 -3.14012 D52 -3.14040 0.00004 0.00000 0.00152 0.00152 -3.13888 D53 0.00190 0.00001 0.00000 -0.00030 -0.00030 0.00161 D54 0.00039 -0.00012 0.00000 -0.00625 -0.00624 -0.00585 D55 -3.12794 -0.00009 0.00000 -0.00476 -0.00475 -3.13269 D56 3.14128 -0.00010 0.00000 -0.00444 -0.00444 3.13684 D57 0.01295 -0.00007 0.00000 -0.00295 -0.00295 0.01000 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.047889 0.001800 NO RMS Displacement 0.014649 0.001200 NO Predicted change in Energy=-4.577469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829290 -1.117886 1.442976 2 6 0 -0.002261 0.001116 1.395695 3 7 0 1.239628 -0.002570 2.107707 4 6 0 1.662756 1.046674 2.941854 5 8 0 1.040957 2.055268 3.157337 6 6 0 3.023085 0.680220 3.512270 7 6 0 3.358449 -0.689029 2.919505 8 6 0 2.172946 -1.051544 2.040131 9 8 0 2.040231 -2.057287 1.391151 10 1 0 4.257266 -0.690619 2.301402 11 1 0 3.484342 -1.471288 3.669384 12 1 0 3.734027 1.461202 3.238968 13 1 0 2.950116 0.680448 4.600684 14 6 0 -2.031149 -1.111881 0.745894 15 6 0 -2.410630 0.005419 0.009675 16 6 0 -1.580123 1.120375 -0.030669 17 6 0 -0.373288 1.121926 0.657751 18 1 0 0.269563 1.990596 0.634213 19 1 0 -1.869556 1.994729 -0.600769 20 1 0 -3.349622 0.007240 -0.530508 21 1 0 -2.671690 -1.984686 0.780485 22 1 0 -0.528555 -1.988422 2.008782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392256 0.000000 3 N 2.442584 1.431525 0.000000 4 C 3.625224 2.501216 1.405614 0.000000 5 O 4.062728 2.900211 2.318597 1.204296 0.000000 6 C 4.728209 3.754170 2.370595 1.519920 2.438353 7 C 4.461078 3.754021 2.370579 2.426631 3.599792 8 C 3.061767 2.500984 1.405702 2.340068 3.490248 9 O 3.019819 2.899796 2.318681 3.490235 4.585965 10 H 5.176148 4.409351 3.101140 3.187452 4.314761 11 H 4.867156 4.415205 3.103983 3.191803 4.320755 12 H 5.540861 4.414675 3.105544 2.133136 2.759022 13 H 5.242998 4.410213 3.099551 2.131462 2.760121 14 C 1.389398 2.403621 3.712559 4.809006 5.028293 15 C 2.411805 2.778724 4.210248 5.125852 5.101285 16 C 2.783018 2.403518 3.712768 4.399726 4.231721 17 C 2.416873 1.392278 2.443023 3.060763 3.019792 18 H 3.394736 2.147503 2.661751 2.856079 2.639201 19 H 3.866189 3.383364 4.581711 5.091780 4.753747 20 H 3.393025 3.862010 5.293533 6.185601 6.088661 21 H 2.141185 3.383451 4.581344 5.713850 5.979498 22 H 1.080930 2.147352 2.660801 3.858014 4.487090 6 7 8 9 10 6 C 0.000000 7 C 1.529275 0.000000 8 C 2.426714 1.519912 0.000000 9 O 3.599875 2.438380 1.204287 0.000000 10 H 2.206492 1.090837 2.131413 2.758910 0.000000 11 H 2.205999 1.090916 2.133169 2.760290 1.754489 12 H 1.090900 2.206039 3.191877 4.320085 2.404816 13 H 1.090857 2.206483 3.187511 4.315575 2.979121 14 C 6.034050 5.826763 4.399217 4.229218 6.491629 15 C 6.499907 6.498588 5.123387 5.096410 7.085007 16 C 5.825433 6.030502 4.805306 5.022555 6.541663 17 C 4.458558 4.724505 3.621913 4.058367 5.237265 18 H 4.193111 4.684460 3.854100 4.482586 5.086277 19 H 6.525562 6.850323 5.709287 5.972689 7.291889 20 H 7.576830 7.575328 6.182877 6.083219 8.146869 21 H 6.855278 6.528148 5.091951 4.751882 7.210980 22 H 4.690019 4.198409 2.859516 2.642891 4.967294 11 12 13 14 15 11 H 0.000000 12 H 2.974407 0.000000 13 H 2.404721 1.754526 0.000000 14 C 6.252729 6.787741 6.548653 0.000000 15 C 7.094000 7.092562 7.090178 1.390821 0.000000 16 C 6.786450 6.248750 6.493537 2.406126 1.390861 17 C 5.538592 4.862903 5.175581 2.783194 2.411919 18 H 5.615310 4.366637 4.963340 3.864080 3.393288 19 H 7.675396 6.813837 7.211913 3.389784 2.150059 20 H 8.156482 8.154816 8.152854 2.149419 1.083285 21 H 6.819534 7.677987 7.300792 1.083179 2.150074 22 H 4.373599 5.619863 5.093327 2.149651 3.393234 16 17 18 19 20 16 C 0.000000 17 C 1.389379 0.000000 18 H 2.149579 1.080924 0.000000 19 H 1.083181 2.141139 2.470026 0.000000 20 H 2.149427 3.393088 4.288213 2.479041 0.000000 21 H 3.389822 3.866362 4.947244 4.288009 2.479125 22 H 3.863906 3.394651 4.284741 4.947072 4.288248 21 22 21 H 0.000000 22 H 2.470173 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6181713 0.6082502 0.4783602 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9981831386 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.57D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003743 0.005596 0.005252 Rot= 0.999999 -0.000951 0.000172 -0.000350 Ang= -0.12 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893608180 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086360 0.000068725 0.000158991 2 6 0.000070377 -0.000157412 -0.000125477 3 7 0.000103274 0.000169764 -0.000153219 4 6 -0.000085531 -0.000108755 0.000134838 5 8 0.000006910 0.000013414 0.000021358 6 6 -0.000000862 -0.000014409 -0.000005825 7 6 0.000010691 0.000003572 0.000021540 8 6 -0.000016271 0.000006603 -0.000019865 9 8 0.000025092 0.000013196 0.000016186 10 1 0.000000933 -0.000001531 -0.000002794 11 1 0.000001973 -0.000001760 -0.000003869 12 1 -0.000001173 -0.000000531 0.000004206 13 1 0.000002378 -0.000000084 -0.000001496 14 6 0.000002441 0.000020374 -0.000014076 15 6 -0.000007926 0.000011543 -0.000003952 16 6 -0.000021478 -0.000027909 0.000001044 17 6 0.000003655 0.000011631 -0.000017357 18 1 -0.000006536 -0.000012517 -0.000007914 19 1 0.000005940 0.000003961 0.000002352 20 1 -0.000000155 -0.000001092 -0.000001690 21 1 0.000004846 -0.000001712 0.000003691 22 1 -0.000012218 0.000004927 -0.000006671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169764 RMS 0.000053608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192412 RMS 0.000029527 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 39 out of 61 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= -4.59D-05 DEPred=-4.58D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 1.8719D+00 2.2424D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00554 0.00855 0.01751 0.01889 Eigenvalues --- 0.01963 0.02156 0.02243 0.02250 0.02296 Eigenvalues --- 0.02599 0.02764 0.02784 0.03525 0.03602 Eigenvalues --- 0.04748 0.05064 0.05482 0.07802 0.08557 Eigenvalues --- 0.09001 0.10335 0.13443 0.14789 0.15004 Eigenvalues --- 0.15620 0.15957 0.18891 0.19955 0.20892 Eigenvalues --- 0.21650 0.22080 0.23957 0.25361 0.25913 Eigenvalues --- 0.28251 0.28803 0.29892 0.31561 0.34470 Eigenvalues --- 0.34663 0.34703 0.34752 0.35452 0.35583 Eigenvalues --- 0.35619 0.35695 0.35953 0.36547 0.40686 Eigenvalues --- 0.42754 0.43366 0.45860 0.46908 0.48212 Eigenvalues --- 0.49469 0.53308 0.95215 0.994421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.93835042D-08 EMin= 5.63374127D-04 Quartic linear search produced a step of 0.00746. Iteration 1 RMS(Cart)= 0.00059163 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63098 0.00000 -0.00001 -0.00000 -0.00001 2.63097 R2 2.62558 0.00001 -0.00000 0.00001 0.00001 2.62559 R3 2.04266 -0.00001 0.00001 -0.00002 -0.00001 2.04265 R4 2.70519 0.00005 -0.00001 0.00007 0.00006 2.70525 R5 2.63102 0.00002 -0.00001 0.00003 0.00002 2.63104 R6 2.65623 0.00001 -0.00001 -0.00002 -0.00003 2.65620 R7 2.65639 0.00001 -0.00002 0.00004 0.00002 2.65641 R8 2.27579 0.00001 -0.00000 0.00002 0.00001 2.27580 R9 2.87223 0.00000 0.00001 0.00003 0.00004 2.87227 R10 2.88991 -0.00002 0.00001 -0.00006 -0.00005 2.88986 R11 2.06150 -0.00000 -0.00000 -0.00001 -0.00001 2.06149 R12 2.06142 -0.00000 -0.00000 0.00000 0.00000 2.06142 R13 2.87222 0.00001 0.00001 0.00003 0.00003 2.87225 R14 2.06138 0.00000 0.00000 0.00001 0.00001 2.06140 R15 2.06153 -0.00000 -0.00000 -0.00001 -0.00001 2.06152 R16 2.27577 -0.00002 -0.00000 -0.00002 -0.00002 2.27575 R17 2.62827 -0.00001 0.00000 -0.00001 -0.00001 2.62826 R18 2.04691 -0.00000 -0.00000 0.00000 -0.00000 2.04691 R19 2.62835 -0.00002 0.00000 -0.00003 -0.00003 2.62831 R20 2.04711 0.00000 -0.00000 -0.00000 -0.00000 2.04711 R21 2.62555 0.00001 0.00000 0.00002 0.00002 2.62557 R22 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R23 2.04265 -0.00001 0.00001 -0.00002 -0.00002 2.04264 A1 2.08671 0.00001 -0.00001 0.00002 0.00002 2.08673 A2 2.09417 0.00001 -0.00001 0.00004 0.00004 2.09420 A3 2.10222 -0.00001 0.00001 -0.00007 -0.00005 2.10217 A4 2.09021 0.00001 0.00000 -0.00000 -0.00000 2.09021 A5 2.10217 -0.00003 0.00002 -0.00008 -0.00007 2.10211 A6 2.09080 0.00002 -0.00002 0.00008 0.00007 2.09087 A7 2.15843 0.00002 -0.00002 0.00010 0.00008 2.15851 A8 2.15797 0.00001 -0.00000 -0.00004 -0.00005 2.15792 A9 1.96676 -0.00003 0.00002 -0.00006 -0.00004 1.96672 A10 2.18453 0.00002 -0.00001 0.00006 0.00005 2.18458 A11 1.88826 0.00001 -0.00001 0.00002 0.00001 1.88827 A12 2.21040 -0.00003 0.00003 -0.00009 -0.00006 2.21034 A13 1.84074 0.00001 0.00000 0.00002 0.00002 1.84076 A14 1.89299 -0.00000 0.00001 0.00004 0.00005 1.89304 A15 1.89076 -0.00000 -0.00000 -0.00006 -0.00007 1.89070 A16 1.98337 0.00001 -0.00003 0.00011 0.00007 1.98344 A17 1.98406 -0.00001 0.00003 -0.00008 -0.00005 1.98401 A18 1.86859 -0.00000 0.00000 -0.00002 -0.00002 1.86857 A19 1.84083 -0.00001 -0.00000 -0.00003 -0.00003 1.84080 A20 1.98409 0.00001 -0.00005 -0.00000 -0.00005 1.98405 A21 1.98329 -0.00000 0.00004 0.00007 0.00011 1.98340 A22 1.89072 0.00000 0.00000 -0.00009 -0.00008 1.89064 A23 1.89303 0.00000 0.00000 0.00005 0.00005 1.89308 A24 1.86854 -0.00000 -0.00000 -0.00000 -0.00000 1.86853 A25 1.88817 0.00002 -0.00001 0.00004 0.00003 1.88820 A26 2.18455 0.00002 -0.00001 0.00004 0.00003 2.18458 A27 2.21047 -0.00004 0.00002 -0.00009 -0.00006 2.21040 A28 2.10026 0.00002 -0.00001 0.00006 0.00006 2.10031 A29 2.08521 -0.00002 0.00001 -0.00009 -0.00008 2.08514 A30 2.09771 -0.00000 -0.00000 0.00002 0.00002 2.09774 A31 2.09026 -0.00002 0.00001 -0.00009 -0.00008 2.09018 A32 2.09649 0.00001 -0.00001 0.00004 0.00004 2.09652 A33 2.09644 0.00001 -0.00001 0.00005 0.00004 2.09648 A34 2.10040 0.00001 -0.00001 0.00005 0.00004 2.10044 A35 2.09763 0.00000 -0.00000 0.00003 0.00003 2.09765 A36 2.08516 -0.00001 0.00001 -0.00008 -0.00007 2.08510 A37 2.08656 0.00001 -0.00000 0.00003 0.00003 2.08659 A38 2.09439 -0.00000 -0.00001 0.00001 -0.00000 2.09439 A39 2.10214 -0.00001 0.00001 -0.00004 -0.00002 2.10212 D1 -3.13701 -0.00003 0.00010 0.00014 0.00024 -3.13676 D2 0.00151 0.00003 -0.00010 -0.00009 -0.00019 0.00132 D3 -0.00943 -0.00004 0.00011 0.00019 0.00029 -0.00914 D4 3.12908 0.00003 -0.00009 -0.00005 -0.00014 3.12894 D5 -0.00482 -0.00001 0.00003 -0.00000 0.00002 -0.00480 D6 3.13742 -0.00001 0.00002 0.00001 0.00003 3.13745 D7 -3.13233 -0.00001 0.00002 -0.00005 -0.00003 -3.13235 D8 0.00991 -0.00000 0.00001 -0.00003 -0.00002 0.00990 D9 -2.30383 0.00019 0.00000 0.00000 -0.00000 -2.30383 D10 0.84677 0.00012 0.00006 0.00077 0.00083 0.84760 D11 0.84082 0.00013 0.00019 0.00023 0.00043 0.84125 D12 -2.29176 0.00006 0.00025 0.00100 0.00126 -2.29050 D13 0.00381 -0.00003 0.00010 0.00013 0.00023 0.00404 D14 3.13071 -0.00002 0.00009 0.00022 0.00031 3.13102 D15 -3.14087 0.00003 -0.00009 -0.00010 -0.00020 -3.14106 D16 -0.01397 0.00004 -0.00010 -0.00001 -0.00012 -0.01408 D17 0.00400 -0.00004 0.00002 0.00023 0.00025 0.00425 D18 -3.13867 -0.00004 0.00002 0.00007 0.00009 -3.13858 D19 3.13746 0.00003 -0.00003 -0.00047 -0.00050 3.13696 D20 -0.00521 0.00003 -0.00003 -0.00063 -0.00066 -0.00587 D21 3.13559 0.00004 -0.00006 -0.00040 -0.00045 3.13514 D22 -0.00528 0.00004 -0.00008 -0.00033 -0.00041 -0.00570 D23 0.00213 -0.00003 -0.00000 0.00030 0.00030 0.00243 D24 -3.13874 -0.00002 -0.00003 0.00036 0.00033 -3.13841 D25 0.00601 -0.00001 0.00006 0.00068 0.00074 0.00675 D26 2.13655 -0.00000 0.00002 0.00084 0.00086 2.13741 D27 -2.12416 -0.00001 0.00002 0.00080 0.00083 -2.12333 D28 -3.13668 -0.00002 0.00006 0.00052 0.00058 -3.13611 D29 -1.00614 -0.00000 0.00002 0.00068 0.00070 -1.00544 D30 1.01634 -0.00001 0.00002 0.00064 0.00066 1.01700 D31 -0.00464 -0.00000 -0.00006 -0.00050 -0.00055 -0.00519 D32 2.06421 0.00000 -0.00008 -0.00062 -0.00070 2.06351 D33 -2.07587 0.00000 -0.00008 -0.00058 -0.00066 -2.07653 D34 -2.07580 -0.00001 -0.00005 -0.00062 -0.00067 -2.07647 D35 -0.00695 -0.00000 -0.00007 -0.00075 -0.00082 -0.00776 D36 2.13616 -0.00000 -0.00007 -0.00070 -0.00077 2.13539 D37 2.06417 -0.00000 -0.00004 -0.00061 -0.00065 2.06352 D38 -2.15016 -0.00000 -0.00006 -0.00074 -0.00080 -2.15096 D39 -0.00705 0.00000 -0.00007 -0.00069 -0.00076 -0.00781 D40 0.00179 0.00002 0.00004 0.00015 0.00019 0.00198 D41 -3.14053 0.00001 0.00006 0.00009 0.00015 -3.14039 D42 -2.12845 0.00001 0.00009 0.00022 0.00031 -2.12814 D43 1.01241 0.00000 0.00011 0.00015 0.00027 1.01268 D44 2.13232 0.00001 0.00009 0.00024 0.00033 2.13264 D45 -1.01001 0.00000 0.00011 0.00018 0.00029 -1.00972 D46 0.00280 -0.00000 0.00003 0.00006 0.00009 0.00289 D47 -3.13893 0.00000 -0.00000 -0.00001 -0.00002 -3.13894 D48 -3.13945 -0.00001 0.00004 0.00004 0.00008 -3.13937 D49 0.00201 -0.00000 0.00001 -0.00003 -0.00003 0.00198 D50 0.00258 0.00001 -0.00002 -0.00002 -0.00004 0.00254 D51 -3.14012 0.00001 -0.00003 -0.00008 -0.00012 -3.14024 D52 -3.13888 -0.00000 0.00001 0.00005 0.00006 -3.13882 D53 0.00161 0.00000 -0.00000 -0.00001 -0.00001 0.00159 D54 -0.00585 0.00001 -0.00005 -0.00007 -0.00012 -0.00597 D55 -3.13269 0.00000 -0.00004 -0.00016 -0.00020 -3.13289 D56 3.13684 0.00001 -0.00003 -0.00001 -0.00004 3.13680 D57 0.01000 0.00000 -0.00002 -0.00010 -0.00012 0.00988 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001882 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-4.141615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829693 -1.117689 1.443498 2 6 0 -0.002505 0.001180 1.396102 3 7 0 1.239384 -0.002594 2.108176 4 6 0 1.662719 1.046632 2.942215 5 8 0 1.041056 2.055292 3.157826 6 6 0 3.023045 0.680019 3.512586 7 6 0 3.358682 -0.688814 2.919080 8 6 0 2.172955 -1.051318 2.039976 9 8 0 2.040339 -2.056877 1.390715 10 1 0 4.257203 -0.689713 2.300532 11 1 0 3.485257 -1.471423 3.668471 12 1 0 3.733922 1.461286 3.239964 13 1 0 2.949853 0.679529 4.600987 14 6 0 -2.031398 -1.111737 0.746142 15 6 0 -2.410628 0.005349 0.009480 16 6 0 -1.579907 1.120115 -0.031084 17 6 0 -0.373185 1.121719 0.657556 18 1 0 0.269875 1.990212 0.633655 19 1 0 -1.869003 1.994318 -0.601590 20 1 0 -3.349495 0.007103 -0.530919 21 1 0 -2.672011 -1.984481 0.780912 22 1 0 -0.529263 -1.988108 2.009638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392249 0.000000 3 N 2.442604 1.431555 0.000000 4 C 3.625266 2.501280 1.405599 0.000000 5 O 4.062811 2.900356 2.318619 1.204304 0.000000 6 C 4.728263 3.754235 2.370606 1.519939 2.438342 7 C 4.461363 3.754082 2.370631 2.426644 3.599793 8 C 3.062039 2.500990 1.405713 2.340037 3.490245 9 O 3.020255 2.899800 2.318698 3.490203 4.585977 10 H 5.176310 4.409132 3.101027 3.187162 4.314349 11 H 4.867692 4.415507 3.104179 3.192130 4.321180 12 H 5.541208 4.415045 3.105899 2.133184 2.758825 13 H 5.242585 4.409972 3.099210 2.131432 2.760244 14 C 1.389402 2.403631 3.712594 4.809137 5.028545 15 C 2.411842 2.778812 4.210365 5.126145 5.101811 16 C 2.782981 2.403554 3.712858 4.400060 4.232393 17 C 2.416827 1.392286 2.443104 3.061080 3.020429 18 H 3.394694 2.147502 2.661849 2.856538 2.640151 19 H 3.866154 3.383370 4.581764 5.092124 4.754511 20 H 3.393064 3.862096 5.293649 6.185917 6.089240 21 H 2.141141 3.383426 4.581323 5.713910 5.979662 22 H 1.080926 2.147363 2.660843 3.857996 4.487017 6 7 8 9 10 6 C 0.000000 7 C 1.529250 0.000000 8 C 2.426677 1.519929 0.000000 9 O 3.599812 2.438345 1.204274 0.000000 10 H 2.206442 1.090844 2.131371 2.758876 0.000000 11 H 2.206046 1.090910 2.133219 2.760202 1.754487 12 H 1.090893 2.206060 3.192142 4.320349 2.404818 13 H 1.090859 2.206425 3.187190 4.315203 2.979274 14 C 6.034153 5.826963 4.399345 4.229398 6.491590 15 C 6.500134 6.498660 5.123347 5.096243 7.084632 16 C 5.825672 6.030370 4.805037 5.022049 6.540931 17 C 4.458775 4.724337 3.621602 4.057844 5.236521 18 H 4.193423 4.684131 3.853616 4.481810 5.085201 19 H 6.525793 6.850038 5.708870 5.971970 7.290867 20 H 7.577071 7.575383 6.182815 6.083009 8.146443 21 H 6.855310 6.528383 5.092124 4.752194 7.211081 22 H 4.690058 4.198972 2.860153 2.643983 4.967968 11 12 13 14 15 11 H 0.000000 12 H 2.974261 0.000000 13 H 2.404752 1.754506 0.000000 14 C 6.253229 6.788116 6.548384 0.000000 15 C 7.094402 7.093045 7.090220 1.390815 0.000000 16 C 6.786654 6.249235 6.493761 2.406052 1.390844 17 C 5.538734 4.863381 5.175786 2.783135 2.411941 18 H 5.615310 4.367177 4.963859 3.864014 3.393284 19 H 7.675473 6.814282 7.212271 3.389739 2.150061 20 H 8.156884 8.155305 8.152938 2.149434 1.083284 21 H 6.820058 7.678296 7.300361 1.083179 2.150081 22 H 4.374364 5.620211 5.092703 2.149619 3.393234 16 17 18 19 20 16 C 0.000000 17 C 1.389390 0.000000 18 H 2.149568 1.080916 0.000000 19 H 1.083183 2.141110 2.469949 0.000000 20 H 2.149434 3.393119 4.288215 2.479087 0.000000 21 H 3.389770 3.866302 4.947177 4.288003 2.479171 22 H 3.863865 3.394630 4.284739 4.947033 4.288240 21 22 21 H 0.000000 22 H 2.470051 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6181910 0.6081833 0.4783674 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9890509718 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.57D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000064 0.000203 0.000121 Rot= 1.000000 -0.000025 -0.000003 -0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893608230 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091973 0.000076052 0.000166073 2 6 0.000083338 -0.000164476 -0.000150874 3 7 0.000106520 0.000179827 -0.000175244 4 6 -0.000092315 -0.000099541 0.000162779 5 8 0.000004202 0.000001667 0.000006753 6 6 -0.000003527 -0.000003446 -0.000004577 7 6 0.000003026 0.000003898 0.000005795 8 6 -0.000007419 -0.000001618 -0.000005461 9 8 0.000010000 0.000003997 0.000005391 10 1 0.000000009 -0.000001491 -0.000000543 11 1 -0.000000596 -0.000000709 -0.000001475 12 1 -0.000000274 0.000000326 0.000001673 13 1 0.000000806 0.000000039 0.000000692 14 6 -0.000003868 0.000003971 -0.000004312 15 6 0.000002566 0.000002381 0.000000715 16 6 -0.000005830 -0.000005138 -0.000002234 17 6 0.000000591 0.000004556 -0.000002940 18 1 -0.000003149 -0.000003073 -0.000002101 19 1 0.000002849 0.000002267 0.000001655 20 1 -0.000000394 -0.000000548 0.000000108 21 1 0.000001171 -0.000000779 0.000000532 22 1 -0.000005732 0.000001837 -0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179827 RMS 0.000057546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195989 RMS 0.000028238 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 39 out of 61 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= -4.99D-08 DEPred=-4.14D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.55D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00059 0.00547 0.00818 0.01754 0.01877 Eigenvalues --- 0.01916 0.02156 0.02230 0.02252 0.02279 Eigenvalues --- 0.02598 0.02765 0.02785 0.03532 0.03605 Eigenvalues --- 0.04747 0.05060 0.05480 0.07769 0.08554 Eigenvalues --- 0.08993 0.10333 0.13028 0.14801 0.14971 Eigenvalues --- 0.15551 0.15956 0.18891 0.19982 0.20883 Eigenvalues --- 0.21676 0.22035 0.23946 0.24906 0.25829 Eigenvalues --- 0.28189 0.28279 0.29955 0.31560 0.34416 Eigenvalues --- 0.34658 0.34701 0.34752 0.35292 0.35576 Eigenvalues --- 0.35614 0.35692 0.35951 0.36297 0.40427 Eigenvalues --- 0.42747 0.43283 0.44775 0.46899 0.48057 Eigenvalues --- 0.48376 0.52876 0.95008 0.994081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.32816223D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91144 0.08856 Iteration 1 RMS(Cart)= 0.00011913 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63097 0.00000 0.00000 -0.00000 -0.00000 2.63097 R2 2.62559 0.00000 -0.00000 0.00001 0.00001 2.62560 R3 2.04265 -0.00000 0.00000 -0.00001 -0.00001 2.04265 R4 2.70525 0.00002 -0.00001 0.00003 0.00003 2.70528 R5 2.63104 0.00001 -0.00000 0.00001 0.00001 2.63105 R6 2.65620 0.00000 0.00000 -0.00000 -0.00000 2.65620 R7 2.65641 0.00000 -0.00000 0.00001 0.00000 2.65642 R8 2.27580 0.00000 -0.00000 0.00000 0.00000 2.27581 R9 2.87227 -0.00000 -0.00000 -0.00001 -0.00001 2.87225 R10 2.88986 -0.00001 0.00000 -0.00003 -0.00002 2.88984 R11 2.06149 0.00000 0.00000 0.00000 0.00000 2.06149 R12 2.06142 0.00000 -0.00000 -0.00000 -0.00000 2.06142 R13 2.87225 0.00000 -0.00000 0.00002 0.00001 2.87226 R14 2.06140 0.00000 -0.00000 0.00000 -0.00000 2.06140 R15 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R16 2.27575 -0.00001 0.00000 -0.00001 -0.00001 2.27574 R17 2.62826 -0.00000 0.00000 -0.00001 -0.00001 2.62825 R18 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R19 2.62831 -0.00000 0.00000 -0.00001 -0.00001 2.62830 R20 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R21 2.62557 0.00000 -0.00000 0.00001 0.00000 2.62557 R22 2.04692 -0.00000 -0.00000 0.00000 0.00000 2.04692 R23 2.04264 -0.00000 0.00000 -0.00001 -0.00001 2.04263 A1 2.08673 0.00000 -0.00000 0.00001 0.00001 2.08674 A2 2.09420 0.00000 -0.00000 0.00003 0.00003 2.09423 A3 2.10217 -0.00001 0.00000 -0.00004 -0.00004 2.10214 A4 2.09021 0.00001 0.00000 0.00001 0.00001 2.09022 A5 2.10211 -0.00001 0.00001 -0.00003 -0.00002 2.10208 A6 2.09087 0.00000 -0.00001 0.00002 0.00001 2.09088 A7 2.15851 0.00000 -0.00001 0.00002 0.00001 2.15851 A8 2.15792 0.00001 0.00000 0.00001 0.00001 2.15793 A9 1.96672 -0.00001 0.00000 -0.00002 -0.00002 1.96670 A10 2.18458 0.00001 -0.00000 0.00002 0.00002 2.18460 A11 1.88827 0.00000 -0.00000 0.00002 0.00002 1.88829 A12 2.21034 -0.00001 0.00001 -0.00004 -0.00004 2.21030 A13 1.84076 0.00000 -0.00000 0.00000 0.00000 1.84076 A14 1.89304 -0.00000 -0.00000 -0.00001 -0.00001 1.89302 A15 1.89070 0.00000 0.00001 0.00000 0.00001 1.89071 A16 1.98344 0.00001 -0.00001 0.00000 -0.00000 1.98344 A17 1.98401 -0.00001 0.00000 0.00001 0.00002 1.98403 A18 1.86857 -0.00000 0.00000 -0.00002 -0.00002 1.86855 A19 1.84080 -0.00000 0.00000 -0.00001 -0.00000 1.84080 A20 1.98405 0.00001 0.00000 0.00003 0.00003 1.98408 A21 1.98340 -0.00001 -0.00001 0.00001 -0.00000 1.98340 A22 1.89064 -0.00000 0.00001 -0.00001 -0.00000 1.89064 A23 1.89308 -0.00000 -0.00000 -0.00002 -0.00002 1.89306 A24 1.86853 -0.00000 0.00000 -0.00000 -0.00000 1.86853 A25 1.88820 0.00000 -0.00000 0.00001 0.00001 1.88821 A26 2.18458 0.00001 -0.00000 0.00003 0.00003 2.18461 A27 2.21040 -0.00001 0.00001 -0.00004 -0.00004 2.21037 A28 2.10031 0.00000 -0.00000 0.00002 0.00001 2.10032 A29 2.08514 -0.00000 0.00001 -0.00003 -0.00003 2.08511 A30 2.09774 0.00000 -0.00000 0.00002 0.00001 2.09775 A31 2.09018 -0.00000 0.00001 -0.00002 -0.00001 2.09017 A32 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A33 2.09648 0.00000 -0.00000 0.00002 0.00002 2.09650 A34 2.10044 0.00000 -0.00000 0.00001 0.00001 2.10044 A35 2.09765 0.00000 -0.00000 0.00003 0.00003 2.09768 A36 2.08510 -0.00000 0.00001 -0.00004 -0.00004 2.08506 A37 2.08659 0.00000 -0.00000 0.00001 0.00001 2.08660 A38 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A39 2.10212 -0.00000 0.00000 -0.00003 -0.00002 2.10209 D1 -3.13676 -0.00004 -0.00002 0.00009 0.00007 -3.13669 D2 0.00132 0.00003 0.00002 -0.00006 -0.00005 0.00127 D3 -0.00914 -0.00004 -0.00003 0.00014 0.00011 -0.00903 D4 3.12894 0.00003 0.00001 -0.00002 -0.00001 3.12894 D5 -0.00480 -0.00001 -0.00000 0.00002 0.00002 -0.00478 D6 3.13745 -0.00001 -0.00000 0.00002 0.00002 3.13747 D7 -3.13235 -0.00001 0.00000 -0.00002 -0.00002 -3.13238 D8 0.00990 -0.00001 0.00000 -0.00003 -0.00003 0.00987 D9 -2.30383 0.00020 0.00000 0.00000 -0.00000 -2.30383 D10 0.84760 0.00012 -0.00007 0.00026 0.00018 0.84779 D11 0.84125 0.00013 -0.00004 0.00016 0.00012 0.84137 D12 -2.29050 0.00005 -0.00011 0.00042 0.00030 -2.29020 D13 0.00404 -0.00003 -0.00002 0.00007 0.00005 0.00409 D14 3.13102 -0.00003 -0.00003 0.00010 0.00008 3.13110 D15 -3.14106 0.00004 0.00002 -0.00009 -0.00007 -3.14114 D16 -0.01408 0.00004 0.00001 -0.00005 -0.00004 -0.01413 D17 0.00425 -0.00004 -0.00002 0.00018 0.00016 0.00441 D18 -3.13858 -0.00004 -0.00001 0.00015 0.00014 -3.13844 D19 3.13696 0.00003 0.00004 -0.00005 -0.00001 3.13695 D20 -0.00587 0.00003 0.00006 -0.00008 -0.00003 -0.00590 D21 3.13514 0.00004 0.00004 -0.00007 -0.00003 3.13511 D22 -0.00570 0.00005 0.00004 -0.00007 -0.00004 -0.00573 D23 0.00243 -0.00003 -0.00003 0.00016 0.00014 0.00256 D24 -3.13841 -0.00003 -0.00003 0.00016 0.00013 -3.13828 D25 0.00675 -0.00002 -0.00007 -0.00003 -0.00009 0.00666 D26 2.13741 -0.00001 -0.00008 -0.00003 -0.00010 2.13731 D27 -2.12333 -0.00001 -0.00007 -0.00005 -0.00012 -2.12345 D28 -3.13611 -0.00001 -0.00005 -0.00006 -0.00011 -3.13622 D29 -1.00544 -0.00000 -0.00006 -0.00006 -0.00012 -1.00556 D30 1.01700 -0.00000 -0.00006 -0.00008 -0.00014 1.01686 D31 -0.00519 0.00000 0.00005 0.00012 0.00017 -0.00503 D32 2.06351 0.00000 0.00006 0.00012 0.00018 2.06369 D33 -2.07653 0.00000 0.00006 0.00014 0.00020 -2.07633 D34 -2.07647 -0.00000 0.00006 0.00012 0.00018 -2.07628 D35 -0.00776 -0.00000 0.00007 0.00012 0.00019 -0.00757 D36 2.13539 0.00000 0.00007 0.00014 0.00021 2.13560 D37 2.06352 -0.00000 0.00006 0.00013 0.00019 2.06371 D38 -2.15096 0.00000 0.00007 0.00013 0.00020 -2.15076 D39 -0.00781 0.00000 0.00007 0.00015 0.00022 -0.00759 D40 0.00198 0.00002 -0.00002 -0.00017 -0.00019 0.00179 D41 -3.14039 0.00001 -0.00001 -0.00017 -0.00018 -3.14057 D42 -2.12814 0.00001 -0.00003 -0.00019 -0.00022 -2.12836 D43 1.01268 0.00000 -0.00002 -0.00019 -0.00022 1.01246 D44 2.13264 0.00001 -0.00003 -0.00018 -0.00020 2.13244 D45 -1.00972 0.00000 -0.00003 -0.00017 -0.00020 -1.00992 D46 0.00289 -0.00001 -0.00001 0.00002 0.00001 0.00290 D47 -3.13894 0.00000 0.00000 -0.00000 0.00000 -3.13894 D48 -3.13937 -0.00001 -0.00001 0.00002 0.00001 -3.13936 D49 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00199 D50 0.00254 0.00001 0.00000 -0.00001 -0.00001 0.00253 D51 -3.14024 0.00001 0.00001 -0.00002 -0.00001 -3.14025 D52 -3.13882 -0.00000 -0.00001 0.00001 -0.00000 -3.13882 D53 0.00159 0.00000 0.00000 -0.00001 -0.00000 0.00159 D54 -0.00597 0.00001 0.00001 -0.00003 -0.00002 -0.00599 D55 -3.13289 0.00001 0.00002 -0.00007 -0.00005 -3.13294 D56 3.13680 0.00001 0.00000 -0.00002 -0.00001 3.13678 D57 0.00988 0.00000 0.00001 -0.00005 -0.00004 0.00984 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-3.494483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3922 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0809 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4316 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4057 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2043 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5199 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5292 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5199 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3908 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5607 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.9889 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.4455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.76 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.4417 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7979 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6732 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6398 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.6848 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.167 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.19 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.643 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4675 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4631 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3289 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6429 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6752 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0609 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4701 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6775 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6406 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3257 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4655 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0591 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.1861 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.1672 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.6467 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.3391 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.4695 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1914 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.7586 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.1219 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.1195 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3461 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1867 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.4672 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5526 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.9996 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.4425 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.7232 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) 0.0756 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -0.5237 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 179.2752 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) -0.2749 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.7629 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.4707 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.5671 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -131.9999 -DE/DX = 0.0002 ! ! D10 D(1,2,3,8) 48.5642 -DE/DX = 0.0001 ! ! D11 D(17,2,3,4) 48.1999 -DE/DX = 0.0001 ! ! D12 D(17,2,3,8) -131.236 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) 0.2314 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) 179.3943 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) -179.9698 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) -0.8069 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.2437 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -179.8274 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 179.7347 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) -0.3364 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 179.6303 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) -0.3264 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.1391 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.8176 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.3868 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.4648 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.6578 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.6857 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.6077 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.2698 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.2976 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.2302 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.9762 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.9727 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.4449 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.3487 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.2312 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.2409 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.4473 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.1133 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.9308 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.9337 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.0222 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.1915 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.8526 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1655 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.8482 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.8725 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.1137 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.1454 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.9225 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8409 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0913 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.3421 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.5013 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.7252 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.5661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01726685 RMS(Int)= 0.00736915 Iteration 2 RMS(Cart)= 0.00015589 RMS(Int)= 0.00736845 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00736845 Iteration 1 RMS(Cart)= 0.01017037 RMS(Int)= 0.00434145 Iteration 2 RMS(Cart)= 0.00599159 RMS(Int)= 0.00483831 Iteration 3 RMS(Cart)= 0.00352977 RMS(Int)= 0.00551073 Iteration 4 RMS(Cart)= 0.00207946 RMS(Int)= 0.00599591 Iteration 5 RMS(Cart)= 0.00122506 RMS(Int)= 0.00630514 Iteration 6 RMS(Cart)= 0.00072172 RMS(Int)= 0.00649418 Iteration 7 RMS(Cart)= 0.00042518 RMS(Int)= 0.00660772 Iteration 8 RMS(Cart)= 0.00025049 RMS(Int)= 0.00667531 Iteration 9 RMS(Cart)= 0.00014757 RMS(Int)= 0.00671537 Iteration 10 RMS(Cart)= 0.00008694 RMS(Int)= 0.00673905 Iteration 11 RMS(Cart)= 0.00005122 RMS(Int)= 0.00675303 Iteration 12 RMS(Cart)= 0.00003017 RMS(Int)= 0.00676128 Iteration 13 RMS(Cart)= 0.00001778 RMS(Int)= 0.00676614 Iteration 14 RMS(Cart)= 0.00001047 RMS(Int)= 0.00676900 Iteration 15 RMS(Cart)= 0.00000617 RMS(Int)= 0.00677069 Iteration 16 RMS(Cart)= 0.00000363 RMS(Int)= 0.00677169 Iteration 17 RMS(Cart)= 0.00000214 RMS(Int)= 0.00677227 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00677262 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00677282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833816 -1.100964 1.463381 2 6 0 0.015659 -0.002115 1.364462 3 7 0 1.257059 0.002822 2.077415 4 6 0 1.646424 1.027708 2.957283 5 8 0 1.003147 2.017072 3.197775 6 6 0 3.003800 0.665294 3.537213 7 6 0 3.369080 -0.680690 2.909893 8 6 0 2.202017 -1.035305 2.002971 9 8 0 2.091409 -2.026812 1.328388 10 1 0 4.277291 -0.656163 2.306091 11 1 0 3.493062 -1.479764 3.642180 12 1 0 3.704878 1.467586 3.302598 13 1 0 2.913608 0.626598 4.623721 14 6 0 -2.046319 -1.093719 0.784931 15 6 0 -2.418260 0.008581 0.022785 16 6 0 -1.571330 1.108805 -0.058791 17 6 0 -0.353862 1.108718 0.610691 18 1 0 0.299823 1.968027 0.558333 19 1 0 -1.857049 1.973855 -0.644768 20 1 0 -3.366028 0.011949 -0.501866 21 1 0 -2.702065 -1.952984 0.856321 22 1 0 -0.541328 -1.958498 2.052913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392430 0.000000 3 N 2.442773 1.431573 0.000000 4 C 3.593685 2.501401 1.405760 0.000000 5 O 4.013066 2.900567 2.318810 1.204360 0.000000 6 C 4.706138 3.754366 2.370861 1.519912 2.438264 7 C 4.464679 3.754231 2.370831 2.426606 3.599783 8 C 3.084112 2.501067 1.405773 2.339961 3.490251 9 O 3.071214 2.899903 2.318749 3.490187 4.586057 10 H 5.199175 4.413157 3.099735 3.190758 4.319873 11 H 4.859272 4.411777 3.105843 3.188506 4.315673 12 H 5.529910 4.418906 3.104581 2.133066 2.759035 13 H 5.197635 4.406377 3.101116 2.131587 2.759819 14 C 1.389428 2.403999 3.712846 4.780786 4.979768 15 C 2.411819 2.779240 4.210643 5.115814 5.081401 16 C 2.782806 2.403815 3.712999 4.411034 4.249483 17 C 2.416635 1.392360 2.443226 3.084510 3.059345 18 H 3.394547 2.147569 2.661943 2.907317 2.731982 19 H 3.865980 3.383563 4.581803 5.113148 4.790379 20 H 3.393062 3.862536 5.293931 6.174314 6.066099 21 H 2.141218 3.383803 4.581584 5.675202 5.913742 22 H 1.080955 2.147472 2.661123 3.810718 4.416025 6 7 8 9 10 6 C 0.000000 7 C 1.529259 0.000000 8 C 2.426683 1.519965 0.000000 9 O 3.599834 2.438369 1.204318 0.000000 10 H 2.209908 1.090883 2.131289 2.759106 0.000000 11 H 2.202651 1.090933 2.133389 2.759987 1.754557 12 H 1.090976 2.209541 3.195636 4.325692 2.414745 13 H 1.090931 2.203103 3.183805 4.309967 2.979348 14 C 6.014390 5.832033 4.419886 4.276307 6.518699 15 C 6.494707 6.504137 5.133985 5.117083 7.105335 16 C 5.836074 6.035150 4.804812 5.017172 6.550889 17 C 4.476053 4.727432 3.614941 4.040543 5.238012 18 H 4.228750 4.686777 3.837359 4.445391 5.075557 19 H 6.544398 6.855264 5.704523 5.957264 7.297581 20 H 7.570715 7.581657 6.194681 6.106554 8.170148 21 H 6.826380 6.534118 5.119274 4.817229 7.245343 22 H 4.653533 4.202202 2.894948 2.731466 4.997926 11 12 13 14 15 11 H 0.000000 12 H 2.974400 0.000000 13 H 2.394985 1.754632 0.000000 14 C 6.244809 6.780502 6.503590 0.000000 15 C 7.089353 7.097795 7.069610 1.390781 0.000000 16 C 6.785716 6.266262 6.501778 2.405949 1.390841 17 C 5.539765 4.883495 5.197424 2.783073 2.411985 18 H 5.620867 4.401799 5.015843 3.863939 3.393261 19 H 7.676529 6.839082 7.234034 3.389671 2.150090 20 H 8.151407 8.160303 8.129162 2.149414 1.083297 21 H 6.809152 7.663778 7.237633 1.083252 2.150131 22 H 4.362483 5.597324 5.022785 2.149563 3.393184 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 H 2.149493 1.080953 0.000000 19 H 1.083197 2.141076 2.469733 0.000000 20 H 2.149500 3.393203 4.288208 2.479216 0.000000 21 H 3.389770 3.866317 4.947166 4.288051 2.479209 22 H 3.863748 3.394549 4.284730 4.946919 4.288180 21 22 21 H 0.000000 22 H 2.469949 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6181245 0.6041408 0.4808544 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.6302276790 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.48D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005097 0.026766 -0.010591 Rot= 0.999980 -0.005303 -0.000193 -0.003341 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893537770 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000685144 0.000028918 -0.001109517 2 6 -0.001788608 0.001471190 0.001988749 3 7 0.000736629 -0.001017790 0.000369474 4 6 -0.000340696 0.000791805 -0.000341028 5 8 -0.000053047 -0.000349964 -0.000243028 6 6 -0.000037408 -0.000113743 0.000150126 7 6 -0.000048145 -0.000129590 0.000161875 8 6 0.000020211 0.000061693 -0.000613587 9 8 -0.000414304 0.000167015 0.000088204 10 1 0.000006031 0.000295753 0.000105750 11 1 0.000060662 -0.000205219 -0.000237063 12 1 0.000109709 -0.000246323 -0.000145265 13 1 -0.000083461 0.000301974 -0.000035326 14 6 0.000039329 -0.000314647 0.000018614 15 6 0.000103085 0.000175749 0.000163626 16 6 -0.000085782 0.000104316 -0.000169134 17 6 0.000610799 -0.000946768 -0.000273874 18 1 0.000297622 0.000090731 -0.000022673 19 1 -0.000040182 -0.000007228 0.000027129 20 1 0.000042408 -0.000008335 -0.000018767 21 1 -0.000003264 0.000050719 -0.000000677 22 1 0.000183268 -0.000200257 0.000136391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988749 RMS 0.000501514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730079 RMS 0.000242752 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00059 0.00549 0.00823 0.01755 0.01878 Eigenvalues --- 0.01919 0.02156 0.02231 0.02252 0.02279 Eigenvalues --- 0.02598 0.02765 0.02785 0.03533 0.03607 Eigenvalues --- 0.04745 0.05062 0.05480 0.07769 0.08556 Eigenvalues --- 0.08992 0.10333 0.13027 0.14801 0.14969 Eigenvalues --- 0.15547 0.15956 0.18856 0.19971 0.20886 Eigenvalues --- 0.21677 0.22026 0.23942 0.24897 0.25824 Eigenvalues --- 0.28182 0.28279 0.29940 0.31543 0.34414 Eigenvalues --- 0.34658 0.34701 0.34752 0.35289 0.35576 Eigenvalues --- 0.35614 0.35692 0.35952 0.36296 0.40428 Eigenvalues --- 0.42744 0.43280 0.44751 0.46898 0.48055 Eigenvalues --- 0.48373 0.52741 0.95007 0.994081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.56546261D-05 EMin= 5.87539935D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01632314 RMS(Int)= 0.00009974 Iteration 2 RMS(Cart)= 0.00016707 RMS(Int)= 0.00002024 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002024 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000183 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63131 -0.00048 0.00000 -0.00176 -0.00175 2.62956 R2 2.62564 -0.00010 0.00000 0.00006 0.00006 2.62570 R3 2.04271 0.00028 0.00000 0.00089 0.00089 2.04360 R4 2.70528 -0.00041 0.00000 -0.00015 -0.00015 2.70513 R5 2.63118 -0.00071 0.00000 -0.00175 -0.00174 2.62943 R6 2.65650 -0.00042 0.00000 -0.00162 -0.00161 2.65489 R7 2.65653 -0.00062 0.00000 -0.00216 -0.00216 2.65437 R8 2.27591 -0.00031 0.00000 -0.00039 -0.00039 2.27552 R9 2.87222 0.00010 0.00000 0.00062 0.00062 2.87283 R10 2.88988 0.00027 0.00000 0.00127 0.00126 2.89114 R11 2.06165 -0.00008 0.00000 -0.00015 -0.00015 2.06150 R12 2.06156 -0.00004 0.00000 -0.00013 -0.00013 2.06143 R13 2.87232 0.00006 0.00000 0.00084 0.00084 2.87316 R14 2.06147 -0.00005 0.00000 -0.00001 -0.00001 2.06146 R15 2.06156 -0.00000 0.00000 -0.00017 -0.00017 2.06140 R16 2.27583 -0.00015 0.00000 -0.00020 -0.00020 2.27563 R17 2.62820 0.00015 0.00000 0.00034 0.00033 2.62852 R18 2.04705 -0.00004 0.00000 -0.00016 -0.00016 2.04689 R19 2.62831 -0.00000 0.00000 0.00015 0.00014 2.62845 R20 2.04714 -0.00003 0.00000 -0.00002 -0.00002 2.04711 R21 2.62559 0.00004 0.00000 0.00012 0.00012 2.62570 R22 2.04695 -0.00001 0.00000 -0.00007 -0.00007 2.04687 R23 2.04270 0.00025 0.00000 0.00094 0.00094 2.04364 A1 2.08700 -0.00008 0.00000 -0.00066 -0.00065 2.08635 A2 2.09407 -0.00006 0.00000 -0.00052 -0.00053 2.09354 A3 2.10200 0.00014 0.00000 0.00122 0.00121 2.10320 A4 2.09020 0.00002 0.00000 0.00044 0.00031 2.09051 A5 2.10151 0.00043 0.00000 0.00216 0.00207 2.10358 A6 2.09093 -0.00043 0.00000 -0.00172 -0.00185 2.08908 A7 2.15845 -0.00036 0.00000 -0.00242 -0.00245 2.15600 A8 2.15794 -0.00030 0.00000 -0.00062 -0.00065 2.15729 A9 1.96639 0.00067 0.00000 0.00338 0.00336 1.96975 A10 2.18457 -0.00016 0.00000 -0.00116 -0.00116 2.18341 A11 1.88845 -0.00036 0.00000 -0.00172 -0.00171 1.88673 A12 2.21017 0.00052 0.00000 0.00288 0.00287 2.21304 A13 1.84073 0.00001 0.00000 0.00003 0.00003 1.84076 A14 1.89283 0.00015 0.00000 0.00055 0.00054 1.89337 A15 1.89087 -0.00016 0.00000 0.00010 0.00010 1.89096 A16 1.98837 -0.00029 0.00000 -0.00493 -0.00493 1.98344 A17 1.97913 0.00030 0.00000 0.00439 0.00439 1.98352 A18 1.86857 0.00000 0.00000 -0.00006 -0.00006 1.86851 A19 1.84077 -0.00008 0.00000 0.00002 0.00002 1.84078 A20 1.98901 -0.00026 0.00000 -0.00542 -0.00541 1.98359 A21 1.97847 0.00031 0.00000 0.00489 0.00489 1.98336 A22 1.89045 0.00018 0.00000 0.00062 0.00062 1.89106 A23 1.89324 -0.00012 0.00000 -0.00003 -0.00004 1.89321 A24 1.86856 -0.00002 0.00000 -0.00002 -0.00002 1.86855 A25 1.88835 -0.00024 0.00000 -0.00167 -0.00167 1.88668 A26 2.18451 -0.00033 0.00000 -0.00096 -0.00097 2.18354 A27 2.21032 0.00057 0.00000 0.00264 0.00264 2.21296 A28 2.10029 -0.00019 0.00000 -0.00100 -0.00101 2.09928 A29 2.08513 0.00012 0.00000 0.00100 0.00100 2.08613 A30 2.09777 0.00007 0.00000 0.00001 0.00001 2.09777 A31 2.09008 0.00010 0.00000 0.00139 0.00137 2.09146 A32 2.09652 -0.00004 0.00000 -0.00077 -0.00076 2.09576 A33 2.09657 -0.00006 0.00000 -0.00061 -0.00060 2.09597 A34 2.10049 -0.00019 0.00000 -0.00133 -0.00134 2.09915 A35 2.09769 0.00007 0.00000 0.00024 0.00024 2.09793 A36 2.08501 0.00013 0.00000 0.00109 0.00110 2.08610 A37 2.08686 -0.00006 0.00000 -0.00034 -0.00033 2.08653 A38 2.09434 -0.00012 0.00000 -0.00113 -0.00114 2.09320 A39 2.10193 0.00017 0.00000 0.00146 0.00145 2.10338 D1 3.12574 0.00037 0.00000 0.01463 0.01466 3.14040 D2 0.01966 -0.00037 0.00000 -0.01374 -0.01376 0.00591 D3 -0.03224 0.00040 0.00000 0.01691 0.01693 -0.01531 D4 -3.13832 -0.00034 0.00000 -0.01146 -0.01148 3.13338 D5 -0.01207 0.00011 0.00000 0.00463 0.00463 -0.00743 D6 3.13257 0.00010 0.00000 0.00346 0.00345 3.13602 D7 -3.13719 0.00008 0.00000 0.00236 0.00236 -3.13483 D8 0.00744 0.00007 0.00000 0.00118 0.00118 0.00862 D9 -2.19912 -0.00073 0.00000 0.00000 0.00001 -2.19911 D10 0.90942 -0.00037 0.00000 0.01340 0.01339 0.92281 D11 0.90718 0.00003 0.00000 0.02828 0.02826 0.93544 D12 -2.26747 0.00039 0.00000 0.04167 0.04165 -2.22582 D13 -0.01430 0.00040 0.00000 0.01460 0.01462 0.00032 D14 3.11517 0.00037 0.00000 0.01365 0.01366 3.12882 D15 -3.12037 -0.00036 0.00000 -0.01382 -0.01382 -3.13418 D16 0.00910 -0.00038 0.00000 -0.01478 -0.01477 -0.00567 D17 -0.02016 0.00009 0.00000 0.00795 0.00795 -0.01221 D18 3.12255 0.00011 0.00000 0.00750 0.00751 3.13006 D19 -3.13193 -0.00022 0.00000 -0.00409 -0.00410 -3.13603 D20 0.01078 -0.00020 0.00000 -0.00453 -0.00454 0.00624 D21 -3.12590 -0.00010 0.00000 -0.00886 -0.00888 -3.13478 D22 0.01883 -0.00016 0.00000 -0.01174 -0.01175 0.00708 D23 -0.01412 0.00021 0.00000 0.00313 0.00314 -0.01098 D24 3.13061 0.00015 0.00000 0.00026 0.00027 3.13088 D25 -0.00294 0.00011 0.00000 0.00400 0.00400 0.00106 D26 2.13343 -0.00014 0.00000 -0.00153 -0.00153 2.13190 D27 -2.12733 -0.00015 0.00000 -0.00126 -0.00126 -2.12859 D28 3.13980 0.00013 0.00000 0.00355 0.00355 -3.13984 D29 -1.00702 -0.00013 0.00000 -0.00198 -0.00198 -1.00900 D30 1.01541 -0.00014 0.00000 -0.00170 -0.00171 1.01370 D31 -0.00503 0.00001 0.00000 -0.00212 -0.00212 -0.00715 D32 2.06617 0.00003 0.00000 -0.00436 -0.00436 2.06181 D33 -2.07381 0.00004 0.00000 -0.00478 -0.00478 -2.07860 D34 -2.07877 -0.00002 0.00000 -0.00005 -0.00006 -2.07883 D35 -0.00757 0.00000 0.00000 -0.00230 -0.00230 -0.00987 D36 2.13563 0.00001 0.00000 -0.00272 -0.00272 2.13291 D37 2.06119 -0.00002 0.00000 0.00044 0.00044 2.06163 D38 -2.15079 -0.00001 0.00000 -0.00181 -0.00180 -2.15260 D39 -0.00759 0.00001 0.00000 -0.00223 -0.00223 -0.00982 D40 0.01139 -0.00013 0.00000 -0.00044 -0.00044 0.01094 D41 -3.13340 -0.00007 0.00000 0.00247 0.00247 -3.13093 D42 -2.12447 0.00013 0.00000 0.00561 0.00561 -2.11886 D43 1.01393 0.00019 0.00000 0.00853 0.00853 1.02246 D44 2.13629 0.00012 0.00000 0.00532 0.00532 2.14161 D45 -1.00849 0.00018 0.00000 0.00824 0.00824 -1.00025 D46 -0.00078 0.00013 0.00000 0.00354 0.00354 0.00275 D47 -3.13774 -0.00002 0.00000 -0.00048 -0.00048 -3.13822 D48 3.13775 0.00014 0.00000 0.00473 0.00472 -3.14071 D49 0.00079 -0.00001 0.00000 0.00071 0.00071 0.00150 D50 0.00621 -0.00011 0.00000 -0.00267 -0.00267 0.00354 D51 -3.13417 -0.00014 0.00000 -0.00456 -0.00455 -3.13872 D52 -3.14002 0.00004 0.00000 0.00135 0.00134 -3.13868 D53 0.00279 0.00000 0.00000 -0.00054 -0.00054 0.00225 D54 0.00130 -0.00016 0.00000 -0.00636 -0.00635 -0.00505 D55 -3.12811 -0.00013 0.00000 -0.00538 -0.00537 -3.13348 D56 -3.14150 -0.00012 0.00000 -0.00449 -0.00449 3.13720 D57 0.01227 -0.00009 0.00000 -0.00351 -0.00350 0.00877 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.051716 0.001800 NO RMS Displacement 0.016334 0.001200 NO Predicted change in Energy=-4.811430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844626 -1.096450 1.479672 2 6 0 0.005211 0.001190 1.383504 3 7 0 1.248896 0.001642 2.092325 4 6 0 1.638885 1.023017 2.974630 5 8 0 0.990780 2.006474 3.225142 6 6 0 3.002952 0.662737 3.540886 7 6 0 3.371605 -0.675231 2.896981 8 6 0 2.198225 -1.029242 1.997258 9 8 0 2.084168 -2.015019 1.315082 10 1 0 4.273318 -0.632450 2.284527 11 1 0 3.511485 -1.483102 3.616509 12 1 0 3.699286 1.468560 3.304613 13 1 0 2.922485 0.617784 4.627847 14 6 0 -2.051233 -1.091030 0.790712 15 6 0 -2.412209 0.007128 0.017083 16 6 0 -1.559755 1.102797 -0.069416 17 6 0 -0.347858 1.102768 0.610222 18 1 0 0.314532 1.955617 0.551746 19 1 0 -1.836054 1.962229 -0.667971 20 1 0 -3.355138 0.009171 -0.516195 21 1 0 -2.710241 -1.947734 0.861562 22 1 0 -0.557512 -1.950858 2.077196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391504 0.000000 3 N 2.442126 1.431495 0.000000 4 C 3.590942 2.498940 1.404906 0.000000 5 O 4.005435 2.895537 2.317164 1.204153 0.000000 6 C 4.706081 3.752118 2.368985 1.520239 2.440115 7 C 4.467974 3.752435 2.368866 2.427425 3.601050 8 C 3.087288 2.499558 1.404630 2.340915 3.490156 9 O 3.073873 2.896868 2.317048 3.490278 4.584347 10 H 5.201580 4.407956 3.096150 3.187013 4.315522 11 H 4.867368 4.413999 3.105948 3.193630 4.322530 12 H 5.527822 4.414750 3.102564 2.133694 2.762548 13 H 5.200069 4.406408 3.099903 2.131893 2.761797 14 C 1.389459 2.402772 3.712004 4.780760 4.977431 15 C 2.411300 2.776880 4.208366 5.117663 5.086192 16 C 2.783482 2.402839 3.711359 4.416320 4.263329 17 C 2.416460 1.391437 2.441051 3.089326 3.073506 18 H 3.394084 2.146459 2.657902 2.914451 2.758069 19 H 3.866628 3.382969 4.580398 5.121119 4.811369 20 H 3.392426 3.860165 5.291650 6.176893 6.072382 21 H 2.141790 3.382958 4.581441 5.674972 5.909299 22 H 1.081427 2.146709 2.659999 3.804403 4.401757 6 7 8 9 10 6 C 0.000000 7 C 1.529927 0.000000 8 C 2.427585 1.520410 0.000000 9 O 3.601215 2.440273 1.204214 0.000000 10 H 2.206758 1.090879 2.132130 2.764724 0.000000 11 H 2.206570 1.090844 2.133686 2.759843 1.754472 12 H 1.090897 2.206666 3.193959 4.324600 2.405064 13 H 1.090861 2.206692 3.187043 4.313796 2.979762 14 C 6.015309 5.832361 4.417857 4.269691 6.514731 15 C 6.493918 6.497071 5.123597 5.098165 7.088486 16 C 5.834915 6.023223 4.789483 4.991572 6.525096 17 C 4.473293 4.714335 3.598871 4.016488 5.212442 18 H 4.223044 4.665532 3.814078 4.413644 5.037124 19 H 6.543633 6.839941 5.685749 5.926141 7.264574 20 H 7.570493 7.574118 6.183493 6.085802 8.151630 21 H 6.828902 6.538428 5.121178 4.816281 7.247406 22 H 4.652975 4.211560 2.906863 2.750166 5.011797 11 12 13 14 15 11 H 0.000000 12 H 2.974030 0.000000 13 H 2.404880 1.754476 0.000000 14 C 6.251614 6.777881 6.510108 0.000000 15 C 7.089908 7.091826 7.077499 1.390955 0.000000 16 C 6.781622 6.259023 6.510759 2.407125 1.390917 17 C 5.533445 4.875748 5.203043 2.783310 2.411179 18 H 5.606967 4.389996 5.020539 3.864713 3.393757 19 H 7.669631 6.831187 7.245475 3.390641 2.150272 20 H 8.152094 8.154342 8.138803 2.149097 1.083285 21 H 6.820226 7.663001 7.245300 1.083167 2.150222 22 H 4.375502 5.596365 5.021366 2.150709 3.393770 16 17 18 19 20 16 C 0.000000 17 C 1.389461 0.000000 18 H 2.150836 1.081449 0.000000 19 H 1.083158 2.141770 2.472402 0.000000 20 H 2.149193 3.392419 4.289013 2.478929 0.000000 21 H 3.390586 3.866469 4.947867 4.288529 2.478626 22 H 3.864873 3.394201 4.283458 4.948016 4.288835 21 22 21 H 0.000000 22 H 2.472249 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6185162 0.6038692 0.4823126 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8140900924 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.42D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003944 0.009558 0.006209 Rot= 0.999998 -0.001687 0.000173 -0.000730 Ang= -0.21 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893586734 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134546 -0.000166693 -0.000295875 2 6 -0.000126724 0.000352953 0.000294440 3 7 -0.000238361 -0.000360590 0.000331563 4 6 0.000140298 0.000213128 -0.000306390 5 8 -0.000003934 -0.000001342 -0.000001321 6 6 0.000037625 -0.000020578 0.000024780 7 6 -0.000002060 -0.000017623 -0.000017132 8 6 0.000046680 0.000017321 0.000006989 9 8 -0.000013518 0.000000387 -0.000003513 10 1 0.000001145 0.000007498 0.000004269 11 1 0.000006626 -0.000009212 0.000005416 12 1 -0.000002016 -0.000004630 -0.000004709 13 1 -0.000001335 -0.000004165 -0.000008923 14 6 0.000037843 0.000001712 0.000010355 15 6 -0.000042781 -0.000000418 -0.000011026 16 6 0.000022755 -0.000000989 0.000019049 17 6 -0.000009161 -0.000004514 -0.000029394 18 1 0.000011458 -0.000011004 0.000000424 19 1 -0.000018560 -0.000015103 -0.000006895 20 1 0.000000688 0.000009088 -0.000007741 21 1 -0.000001689 0.000010326 -0.000007253 22 1 0.000020475 0.000004448 0.000002884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360590 RMS 0.000112119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343159 RMS 0.000050683 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 40 out of 61 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= -4.90D-05 DEPred=-4.81D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 1.8719D+00 2.2101D-01 Trust test= 1.02D+00 RLast= 7.37D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00546 0.00812 0.01754 0.01877 Eigenvalues --- 0.01914 0.02155 0.02228 0.02251 0.02279 Eigenvalues --- 0.02598 0.02765 0.02783 0.03527 0.03604 Eigenvalues --- 0.04746 0.05063 0.05482 0.07768 0.08552 Eigenvalues --- 0.08994 0.10337 0.13004 0.14803 0.14969 Eigenvalues --- 0.15541 0.15957 0.18875 0.20001 0.20891 Eigenvalues --- 0.21694 0.22039 0.23944 0.24922 0.25824 Eigenvalues --- 0.28162 0.28299 0.29977 0.31551 0.34415 Eigenvalues --- 0.34657 0.34701 0.34752 0.35290 0.35577 Eigenvalues --- 0.35614 0.35692 0.35952 0.36298 0.40439 Eigenvalues --- 0.42747 0.43286 0.44832 0.46897 0.48058 Eigenvalues --- 0.48421 0.52761 0.95008 0.994121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.00826197D-07 EMin= 5.86574191D-04 Quartic linear search produced a step of 0.02524. Iteration 1 RMS(Cart)= 0.00142506 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62956 0.00000 -0.00004 0.00004 -0.00000 2.62956 R2 2.62570 -0.00001 0.00000 -0.00003 -0.00003 2.62567 R3 2.04360 0.00000 0.00002 -0.00000 0.00002 2.04362 R4 2.70513 -0.00001 -0.00000 -0.00004 -0.00005 2.70509 R5 2.62943 0.00000 -0.00004 0.00004 -0.00001 2.62943 R6 2.65489 0.00000 -0.00004 -0.00002 -0.00006 2.65483 R7 2.65437 0.00002 -0.00005 0.00017 0.00012 2.65448 R8 2.27552 0.00000 -0.00001 0.00000 -0.00001 2.27551 R9 2.87283 0.00005 0.00002 0.00019 0.00021 2.87304 R10 2.89114 0.00000 0.00003 -0.00003 0.00000 2.89115 R11 2.06150 -0.00000 -0.00000 -0.00004 -0.00004 2.06146 R12 2.06143 -0.00001 -0.00000 0.00001 0.00001 2.06144 R13 2.87316 -0.00002 0.00002 -0.00006 -0.00004 2.87312 R14 2.06146 -0.00000 -0.00000 0.00002 0.00002 2.06148 R15 2.06140 0.00001 -0.00000 0.00001 0.00000 2.06140 R16 2.27563 0.00000 -0.00000 -0.00002 -0.00003 2.27561 R17 2.62852 0.00001 0.00001 0.00002 0.00003 2.62855 R18 2.04689 -0.00001 -0.00000 -0.00002 -0.00002 2.04687 R19 2.62845 -0.00000 0.00000 -0.00000 0.00000 2.62845 R20 2.04711 0.00000 -0.00000 0.00001 0.00001 2.04712 R21 2.62570 0.00001 0.00000 0.00001 0.00001 2.62571 R22 2.04687 -0.00000 -0.00000 -0.00000 -0.00001 2.04687 R23 2.04364 -0.00000 0.00002 -0.00001 0.00001 2.04366 A1 2.08635 0.00000 -0.00002 0.00003 0.00002 2.08637 A2 2.09354 -0.00002 -0.00001 -0.00014 -0.00015 2.09339 A3 2.10320 0.00002 0.00003 0.00010 0.00013 2.10334 A4 2.09051 -0.00003 0.00001 -0.00015 -0.00015 2.09036 A5 2.10358 -0.00001 0.00005 -0.00006 -0.00001 2.10357 A6 2.08908 0.00004 -0.00005 0.00021 0.00016 2.08923 A7 2.15600 0.00005 -0.00006 0.00025 0.00019 2.15619 A8 2.15729 -0.00004 -0.00002 -0.00016 -0.00018 2.15710 A9 1.96975 -0.00001 0.00008 -0.00006 0.00002 1.96977 A10 2.18341 0.00000 -0.00003 0.00003 0.00000 2.18341 A11 1.88673 -0.00002 -0.00004 -0.00003 -0.00008 1.88665 A12 2.21304 0.00001 0.00007 0.00001 0.00008 2.21312 A13 1.84076 0.00001 0.00000 0.00005 0.00005 1.84081 A14 1.89337 -0.00000 0.00001 0.00009 0.00011 1.89348 A15 1.89096 -0.00000 0.00000 -0.00017 -0.00017 1.89080 A16 1.98344 -0.00002 -0.00012 0.00026 0.00014 1.98358 A17 1.98352 0.00001 0.00011 -0.00028 -0.00016 1.98335 A18 1.86851 0.00001 -0.00000 0.00003 0.00003 1.86854 A19 1.84078 -0.00001 0.00000 -0.00005 -0.00005 1.84073 A20 1.98359 -0.00002 -0.00014 -0.00012 -0.00026 1.98333 A21 1.98336 0.00002 0.00012 0.00013 0.00025 1.98361 A22 1.89106 0.00001 0.00002 -0.00013 -0.00012 1.89095 A23 1.89321 0.00000 -0.00000 0.00018 0.00018 1.89338 A24 1.86855 -0.00000 -0.00000 0.00000 0.00000 1.86855 A25 1.88668 0.00003 -0.00004 0.00009 0.00005 1.88673 A26 2.18354 -0.00003 -0.00002 -0.00008 -0.00010 2.18345 A27 2.21296 0.00000 0.00007 -0.00001 0.00005 2.21301 A28 2.09928 0.00001 -0.00003 0.00004 0.00002 2.09930 A29 2.08613 0.00000 0.00003 0.00005 0.00007 2.08620 A30 2.09777 -0.00002 0.00000 -0.00009 -0.00009 2.09768 A31 2.09146 -0.00002 0.00003 -0.00009 -0.00005 2.09140 A32 2.09576 0.00002 -0.00002 0.00012 0.00010 2.09586 A33 2.09597 -0.00000 -0.00002 -0.00003 -0.00005 2.09592 A34 2.09915 0.00001 -0.00003 0.00008 0.00005 2.09920 A35 2.09793 -0.00003 0.00001 -0.00020 -0.00020 2.09773 A36 2.08610 0.00002 0.00003 0.00012 0.00015 2.08625 A37 2.08653 -0.00000 -0.00001 -0.00001 -0.00002 2.08650 A38 2.09320 -0.00001 -0.00003 -0.00009 -0.00012 2.09308 A39 2.10338 0.00001 0.00004 0.00011 0.00014 2.10352 D1 3.14040 0.00007 0.00037 0.00006 0.00043 3.14082 D2 0.00591 -0.00007 -0.00035 0.00008 -0.00027 0.00564 D3 -0.01531 0.00008 0.00043 -0.00006 0.00037 -0.01494 D4 3.13338 -0.00006 -0.00029 -0.00003 -0.00032 3.13306 D5 -0.00743 0.00002 0.00012 -0.00013 -0.00002 -0.00745 D6 3.13602 0.00002 0.00009 -0.00013 -0.00004 3.13598 D7 -3.13483 0.00002 0.00006 -0.00002 0.00004 -3.13479 D8 0.00862 0.00001 0.00003 -0.00002 0.00001 0.00864 D9 -2.19911 -0.00034 0.00000 0.00000 -0.00000 -2.19911 D10 0.92281 -0.00019 0.00034 0.00149 0.00182 0.92463 D11 0.93544 -0.00020 0.00071 -0.00003 0.00069 0.93613 D12 -2.22582 -0.00005 0.00105 0.00146 0.00251 -2.22331 D13 0.00032 0.00007 0.00037 0.00000 0.00037 0.00069 D14 3.12882 0.00006 0.00034 0.00013 0.00048 3.12930 D15 -3.13418 -0.00007 -0.00035 0.00003 -0.00032 -3.13450 D16 -0.00567 -0.00008 -0.00037 0.00016 -0.00021 -0.00589 D17 -0.01221 0.00009 0.00020 0.00016 0.00036 -0.01185 D18 3.13006 0.00007 0.00019 -0.00010 0.00009 3.13015 D19 -3.13603 -0.00005 -0.00010 -0.00118 -0.00128 -3.13731 D20 0.00624 -0.00006 -0.00011 -0.00144 -0.00155 0.00469 D21 -3.13478 -0.00008 -0.00022 -0.00109 -0.00132 -3.13610 D22 0.00708 -0.00008 -0.00030 -0.00094 -0.00123 0.00585 D23 -0.01098 0.00006 0.00008 0.00026 0.00033 -0.01064 D24 3.13088 0.00005 0.00001 0.00041 0.00042 3.13130 D25 0.00106 0.00004 0.00010 0.00198 0.00208 0.00314 D26 2.13190 0.00001 -0.00004 0.00237 0.00233 2.13423 D27 -2.12859 0.00002 -0.00003 0.00237 0.00234 -2.12625 D28 -3.13984 0.00002 0.00009 0.00172 0.00181 -3.13803 D29 -1.00900 0.00000 -0.00005 0.00210 0.00205 -1.00694 D30 1.01370 0.00000 -0.00004 0.00210 0.00206 1.01576 D31 -0.00715 -0.00000 -0.00005 -0.00178 -0.00184 -0.00898 D32 2.06181 -0.00001 -0.00011 -0.00204 -0.00215 2.05966 D33 -2.07860 -0.00001 -0.00012 -0.00204 -0.00216 -2.08076 D34 -2.07883 0.00001 -0.00000 -0.00207 -0.00208 -2.08090 D35 -0.00987 0.00000 -0.00006 -0.00233 -0.00239 -0.01226 D36 2.13291 -0.00000 -0.00007 -0.00233 -0.00240 2.13051 D37 2.06163 0.00001 0.00001 -0.00211 -0.00210 2.05953 D38 -2.15260 0.00000 -0.00005 -0.00237 -0.00241 -2.15501 D39 -0.00982 0.00000 -0.00006 -0.00236 -0.00242 -0.01224 D40 0.01094 -0.00003 -0.00001 0.00101 0.00100 0.01194 D41 -3.13093 -0.00002 0.00006 0.00085 0.00092 -3.13001 D42 -2.11886 -0.00001 0.00014 0.00126 0.00140 -2.11746 D43 1.02246 0.00000 0.00022 0.00110 0.00131 1.02377 D44 2.14161 -0.00001 0.00013 0.00123 0.00136 2.14298 D45 -1.00025 -0.00000 0.00021 0.00107 0.00128 -0.99897 D46 0.00275 0.00002 0.00009 0.00010 0.00019 0.00294 D47 -3.13822 -0.00000 -0.00001 -0.00002 -0.00004 -3.13826 D48 -3.14071 0.00002 0.00012 0.00010 0.00022 -3.14050 D49 0.00150 0.00000 0.00002 -0.00003 -0.00001 0.00149 D50 0.00354 -0.00001 -0.00007 -0.00001 -0.00008 0.00346 D51 -3.13872 -0.00003 -0.00011 -0.00013 -0.00024 -3.13896 D52 -3.13868 0.00001 0.00003 0.00011 0.00015 -3.13853 D53 0.00225 -0.00000 -0.00001 -0.00000 -0.00002 0.00224 D54 -0.00505 -0.00003 -0.00016 -0.00004 -0.00020 -0.00525 D55 -3.13348 -0.00002 -0.00014 -0.00016 -0.00030 -3.13378 D56 3.13720 -0.00002 -0.00011 0.00008 -0.00004 3.13716 D57 0.00877 -0.00001 -0.00009 -0.00005 -0.00014 0.00863 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005116 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-1.315491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845395 -1.095948 1.480868 2 6 0 0.004775 0.001394 1.384282 3 7 0 1.248305 0.001627 2.093324 4 6 0 1.638767 1.023055 2.975309 5 8 0 0.991026 2.006775 3.225705 6 6 0 3.002738 0.662147 3.541690 7 6 0 3.372069 -0.674709 2.895864 8 6 0 2.198049 -1.028848 1.997059 9 8 0 2.083769 -2.014341 1.314532 10 1 0 4.272925 -0.629950 2.282272 11 1 0 3.513945 -1.483348 3.614139 12 1 0 3.699017 1.468544 3.307320 13 1 0 2.921518 0.615226 4.628514 14 6 0 -2.051675 -1.090741 0.791364 15 6 0 -2.412058 0.006938 0.016753 16 6 0 -1.559165 1.102220 -0.070312 17 6 0 -0.347510 1.102355 0.609771 18 1 0 0.315416 1.954756 0.550693 19 1 0 -1.835028 1.961106 -0.669845 20 1 0 -3.354714 0.008887 -0.517017 21 1 0 -2.710955 -1.947200 0.862472 22 1 0 -0.558618 -1.949945 2.079160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391502 0.000000 3 N 2.441998 1.431471 0.000000 4 C 3.590904 2.499017 1.404875 0.000000 5 O 4.005470 2.895700 2.317131 1.204148 0.000000 6 C 4.705955 3.752171 2.368984 1.520348 2.440257 7 C 4.468407 3.752421 2.368939 2.427560 3.601183 8 C 3.087638 2.499469 1.404692 2.340956 3.490198 9 O 3.074266 2.896596 2.317033 3.490269 4.584325 10 H 5.201597 4.407050 3.095629 3.186144 4.314307 11 H 4.868755 4.414861 3.106631 3.194754 4.323998 12 H 5.528492 4.415657 3.103485 2.133851 2.762167 13 H 5.198598 4.405590 3.098924 2.131868 2.762441 14 C 1.389443 2.402768 3.711904 4.780911 4.977816 15 C 2.411312 2.776914 4.208377 5.118079 5.087013 16 C 2.783445 2.402825 3.711403 4.416882 4.264437 17 C 2.416451 1.391433 2.441139 3.089880 3.074535 18 H 3.394039 2.146390 2.657952 2.915149 2.759501 19 H 3.866590 3.383014 4.580568 5.121947 4.812897 20 H 3.392475 3.860202 5.291665 6.177356 6.073300 21 H 2.141811 3.382971 4.581338 5.675084 5.909607 22 H 1.081437 2.146624 2.659662 3.803986 4.401318 6 7 8 9 10 6 C 0.000000 7 C 1.529929 0.000000 8 C 2.427524 1.520390 0.000000 9 O 3.601155 2.440274 1.204200 0.000000 10 H 2.206587 1.090890 2.132036 2.765043 0.000000 11 H 2.206747 1.090846 2.133800 2.759628 1.754483 12 H 1.090875 2.206746 3.194786 4.325589 2.404948 13 H 1.090865 2.206582 3.186054 4.312646 2.980204 14 C 6.015313 5.832581 4.417882 4.269500 6.514269 15 C 6.494189 6.496926 5.123237 5.097279 7.087116 16 C 5.835339 6.022686 4.788750 4.990161 6.522909 17 C 4.473711 4.713750 3.598119 4.015170 5.210236 18 H 4.223576 4.664444 3.812896 4.411830 5.033980 19 H 6.544333 6.839273 5.684884 5.924432 7.261932 20 H 7.570802 7.573946 6.183094 6.084827 8.150154 21 H 6.828849 6.538891 5.121423 4.816455 7.247452 22 H 4.652448 4.212307 2.907640 2.751546 5.012729 11 12 13 14 15 11 H 0.000000 12 H 2.973560 0.000000 13 H 2.404982 1.754483 0.000000 14 C 6.252865 6.778674 6.508970 0.000000 15 C 7.090815 7.092909 7.077103 1.390970 0.000000 16 C 6.782093 6.260277 6.510964 2.407100 1.390917 17 C 5.533798 4.877012 5.203281 2.783311 2.411217 18 H 5.606768 4.391372 5.021428 3.864724 3.393848 19 H 7.669960 6.832723 7.246291 3.390551 2.150152 20 H 8.153017 8.155444 8.138502 2.149175 1.083288 21 H 6.821745 7.663702 7.243883 1.083157 2.150171 22 H 4.377172 5.596597 5.019029 2.150784 3.393841 16 17 18 19 20 16 C 0.000000 17 C 1.389468 0.000000 18 H 2.150934 1.081457 0.000000 19 H 1.083155 2.141864 2.472683 0.000000 20 H 2.149167 3.392432 4.289086 2.478701 0.000000 21 H 3.390526 3.866460 4.947867 4.288367 2.478647 22 H 3.864846 3.394143 4.283321 4.947987 4.288976 21 22 21 H 0.000000 22 H 2.472426 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6185324 0.6037934 0.4823601 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8079311997 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.42D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000189 0.000182 0.000251 Rot= 1.000000 -0.000002 -0.000005 0.000004 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. SCF Done: E(RB3LYP) = -591.893586873 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146092 -0.000156736 -0.000282228 2 6 -0.000140347 0.000320355 0.000263216 3 7 -0.000170084 -0.000348893 0.000297723 4 6 0.000157618 0.000171630 -0.000282807 5 8 0.000000392 0.000003727 0.000002522 6 6 0.000007840 0.000007214 0.000009109 7 6 -0.000011735 -0.000007041 -0.000010451 8 6 0.000007296 0.000017349 0.000013641 9 8 -0.000005410 -0.000009382 -0.000008517 10 1 0.000000662 0.000001174 0.000001135 11 1 0.000001075 0.000001405 0.000002850 12 1 0.000000697 -0.000001615 -0.000002598 13 1 -0.000000853 -0.000002534 -0.000001757 14 6 0.000007733 0.000004697 0.000001996 15 6 -0.000008177 -0.000007177 -0.000001953 16 6 0.000009990 0.000003674 0.000005029 17 6 -0.000002228 0.000000485 -0.000004542 18 1 -0.000002555 -0.000001117 -0.000001632 19 1 -0.000002469 -0.000001966 -0.000002035 20 1 0.000001239 0.000002662 0.000000473 21 1 -0.000001836 0.000000095 0.000000399 22 1 0.000005059 0.000001994 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348893 RMS 0.000102430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332108 RMS 0.000047632 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 40 out of 61 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= -1.39D-07 DEPred=-1.32D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.00D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00060 0.00529 0.00814 0.01750 0.01884 Eigenvalues --- 0.01903 0.02156 0.02230 0.02253 0.02279 Eigenvalues --- 0.02598 0.02766 0.02786 0.03525 0.03603 Eigenvalues --- 0.04747 0.05059 0.05482 0.07762 0.08551 Eigenvalues --- 0.09000 0.10341 0.12895 0.14784 0.14919 Eigenvalues --- 0.15471 0.15955 0.18877 0.19894 0.20897 Eigenvalues --- 0.21571 0.22025 0.23993 0.24875 0.25876 Eigenvalues --- 0.27979 0.28270 0.29874 0.31551 0.34417 Eigenvalues --- 0.34651 0.34699 0.34752 0.35291 0.35577 Eigenvalues --- 0.35615 0.35702 0.35956 0.36305 0.40511 Eigenvalues --- 0.42753 0.43285 0.44743 0.46893 0.48111 Eigenvalues --- 0.48378 0.52035 0.95031 0.994381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.74727021D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99882 0.00118 Iteration 1 RMS(Cart)= 0.00007465 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62956 0.00001 0.00000 0.00002 0.00002 2.62957 R2 2.62567 -0.00000 0.00000 -0.00001 -0.00001 2.62566 R3 2.04362 0.00000 -0.00000 -0.00000 -0.00000 2.04362 R4 2.70509 -0.00000 0.00000 -0.00001 -0.00000 2.70508 R5 2.62943 0.00000 0.00000 0.00000 0.00000 2.62943 R6 2.65483 0.00000 0.00000 -0.00001 -0.00001 2.65482 R7 2.65448 -0.00001 -0.00000 -0.00001 -0.00001 2.65447 R8 2.27551 0.00000 0.00000 0.00000 0.00000 2.27551 R9 2.87304 0.00000 -0.00000 0.00002 0.00002 2.87306 R10 2.89115 0.00000 -0.00000 0.00001 0.00001 2.89116 R11 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R12 2.06144 -0.00000 -0.00000 -0.00001 -0.00001 2.06143 R13 2.87312 -0.00001 0.00000 -0.00004 -0.00004 2.87309 R14 2.06148 0.00000 -0.00000 -0.00000 -0.00000 2.06148 R15 2.06140 0.00000 -0.00000 0.00000 0.00000 2.06140 R16 2.27561 0.00001 0.00000 0.00002 0.00002 2.27562 R17 2.62855 -0.00000 -0.00000 -0.00000 -0.00000 2.62855 R18 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 R19 2.62845 0.00000 -0.00000 0.00001 0.00001 2.62846 R20 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R21 2.62571 -0.00000 -0.00000 -0.00001 -0.00001 2.62570 R22 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 R23 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04365 A1 2.08637 0.00000 -0.00000 0.00001 0.00001 2.08637 A2 2.09339 -0.00001 0.00000 -0.00005 -0.00005 2.09335 A3 2.10334 0.00000 -0.00000 0.00004 0.00004 2.10338 A4 2.09036 -0.00001 0.00000 -0.00003 -0.00003 2.09034 A5 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A6 2.08923 0.00001 -0.00000 0.00003 0.00003 2.08926 A7 2.15619 0.00001 -0.00000 0.00004 0.00004 2.15623 A8 2.15710 -0.00001 0.00000 -0.00004 -0.00004 2.15706 A9 1.96977 0.00000 -0.00000 -0.00000 -0.00000 1.96977 A10 2.18341 0.00000 -0.00000 0.00001 0.00001 2.18342 A11 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88666 A12 2.21312 -0.00000 -0.00000 -0.00001 -0.00001 2.21311 A13 1.84081 -0.00000 -0.00000 -0.00002 -0.00002 1.84079 A14 1.89348 0.00000 -0.00000 0.00000 0.00000 1.89348 A15 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A16 1.98358 -0.00002 -0.00000 -0.00001 -0.00001 1.98356 A17 1.98335 0.00002 0.00000 -0.00001 -0.00001 1.98334 A18 1.86854 0.00000 -0.00000 0.00004 0.00004 1.86858 A19 1.84073 0.00000 0.00000 0.00001 0.00001 1.84074 A20 1.98333 -0.00002 0.00000 -0.00002 -0.00002 1.98331 A21 1.98361 0.00001 -0.00000 -0.00003 -0.00003 1.98358 A22 1.89095 0.00000 0.00000 0.00002 0.00002 1.89097 A23 1.89338 0.00000 -0.00000 0.00002 0.00002 1.89340 A24 1.86855 0.00000 -0.00000 0.00000 0.00000 1.86855 A25 1.88673 0.00000 -0.00000 0.00001 0.00001 1.88674 A26 2.18345 -0.00001 0.00000 -0.00002 -0.00002 2.18342 A27 2.21301 0.00000 -0.00000 0.00001 0.00001 2.21302 A28 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A29 2.08620 0.00000 -0.00000 0.00000 0.00000 2.08620 A30 2.09768 -0.00000 0.00000 -0.00001 -0.00001 2.09768 A31 2.09140 -0.00000 0.00000 -0.00001 -0.00001 2.09139 A32 2.09586 0.00000 -0.00000 0.00003 0.00003 2.09589 A33 2.09592 -0.00000 0.00000 -0.00002 -0.00002 2.09591 A34 2.09920 0.00000 -0.00000 0.00001 0.00001 2.09921 A35 2.09773 -0.00001 0.00000 -0.00004 -0.00004 2.09769 A36 2.08625 0.00000 -0.00000 0.00002 0.00002 2.08628 A37 2.08650 -0.00000 0.00000 -0.00001 -0.00001 2.08649 A38 2.09308 0.00000 0.00000 0.00001 0.00001 2.09310 A39 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 D1 3.14082 0.00007 -0.00000 -0.00000 -0.00000 3.14082 D2 0.00564 -0.00006 0.00000 -0.00004 -0.00004 0.00560 D3 -0.01494 0.00007 -0.00000 -0.00001 -0.00001 -0.01495 D4 3.13306 -0.00005 0.00000 -0.00005 -0.00005 3.13301 D5 -0.00745 0.00002 0.00000 0.00002 0.00002 -0.00743 D6 3.13598 0.00002 0.00000 0.00002 0.00002 3.13600 D7 -3.13479 0.00002 -0.00000 0.00003 0.00003 -3.13476 D8 0.00864 0.00001 -0.00000 0.00003 0.00003 0.00866 D9 -2.19911 -0.00033 0.00000 0.00000 -0.00000 -2.19911 D10 0.92463 -0.00020 -0.00000 0.00014 0.00014 0.92477 D11 0.93613 -0.00021 -0.00000 0.00004 0.00004 0.93616 D12 -2.22331 -0.00007 -0.00000 0.00018 0.00017 -2.22314 D13 0.00069 0.00006 -0.00000 0.00003 0.00003 0.00072 D14 3.12930 0.00005 -0.00000 0.00003 0.00003 3.12933 D15 -3.13450 -0.00007 0.00000 -0.00000 -0.00000 -3.13450 D16 -0.00589 -0.00007 0.00000 -0.00001 -0.00001 -0.00590 D17 -0.01185 0.00008 -0.00000 0.00004 0.00004 -0.01181 D18 3.13015 0.00007 -0.00000 0.00003 0.00003 3.13019 D19 -3.13731 -0.00005 0.00000 -0.00009 -0.00009 -3.13740 D20 0.00469 -0.00005 0.00000 -0.00009 -0.00009 0.00460 D21 -3.13610 -0.00007 0.00000 -0.00001 -0.00001 -3.13610 D22 0.00585 -0.00008 0.00000 -0.00001 -0.00001 0.00584 D23 -0.01064 0.00005 -0.00000 0.00012 0.00012 -0.01053 D24 3.13130 0.00005 -0.00000 0.00012 0.00011 3.13141 D25 0.00314 0.00003 -0.00000 0.00002 0.00002 0.00316 D26 2.13423 0.00001 -0.00000 0.00000 -0.00000 2.13423 D27 -2.12625 0.00001 -0.00000 0.00005 0.00005 -2.12620 D28 -3.13803 0.00002 -0.00000 0.00002 0.00002 -3.13801 D29 -1.00694 0.00000 -0.00000 -0.00000 -0.00000 -1.00695 D30 1.01576 0.00001 -0.00000 0.00005 0.00005 1.01581 D31 -0.00898 0.00000 0.00000 0.00004 0.00004 -0.00894 D32 2.05966 -0.00001 0.00000 0.00006 0.00006 2.05972 D33 -2.08076 -0.00001 0.00000 0.00003 0.00003 -2.08073 D34 -2.08090 0.00001 0.00000 0.00006 0.00006 -2.08084 D35 -0.01226 0.00000 0.00000 0.00007 0.00008 -0.01218 D36 2.13051 -0.00000 0.00000 0.00004 0.00004 2.13055 D37 2.05953 0.00001 0.00000 0.00002 0.00003 2.05956 D38 -2.15501 0.00000 0.00000 0.00004 0.00004 -2.15497 D39 -0.01224 -0.00000 0.00000 0.00001 0.00001 -0.01223 D40 0.01194 -0.00003 -0.00000 -0.00010 -0.00010 0.01184 D41 -3.13001 -0.00002 -0.00000 -0.00009 -0.00009 -3.13010 D42 -2.11746 -0.00001 -0.00000 -0.00009 -0.00009 -2.11755 D43 1.02377 -0.00000 -0.00000 -0.00009 -0.00009 1.02368 D44 2.14298 -0.00001 -0.00000 -0.00011 -0.00011 2.14286 D45 -0.99897 -0.00001 -0.00000 -0.00011 -0.00011 -0.99908 D46 0.00294 0.00001 -0.00000 0.00001 0.00001 0.00295 D47 -3.13826 -0.00000 0.00000 0.00001 0.00001 -3.13824 D48 -3.14050 0.00002 -0.00000 0.00001 0.00000 -3.14049 D49 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 D50 0.00346 -0.00001 0.00000 -0.00001 -0.00001 0.00345 D51 -3.13896 -0.00002 0.00000 -0.00003 -0.00003 -3.13899 D52 -3.13853 0.00000 -0.00000 -0.00002 -0.00002 -3.13855 D53 0.00224 -0.00000 0.00000 -0.00003 -0.00003 0.00220 D54 -0.00525 -0.00002 0.00000 -0.00001 -0.00001 -0.00526 D55 -3.13378 -0.00002 0.00000 -0.00000 -0.00000 -3.13379 D56 3.13716 -0.00002 0.00000 0.00001 0.00001 3.13717 D57 0.00863 -0.00001 0.00000 0.00001 0.00001 0.00864 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-3.304697D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4315 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4047 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2041 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5203 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5299 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5204 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2042 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.54 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.9426 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.5124 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.769 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.5257 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7043 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.5406 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.593 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.8596 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.1001 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.0973 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.8026 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4707 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4881 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3347 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6506 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6378 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0597 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4663 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6365 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6526 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3434 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4829 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.06 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.1017 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.1022 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.7961 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.2811 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.5305 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1883 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.8284 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0839 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0877 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2753 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1912 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.5335 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5478 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.9249 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.5231 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.956 -DE/DX = 0.0001 ! ! D2 D(14,1,2,17) 0.3231 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.856 -DE/DX = 0.0001 ! ! D4 D(22,1,2,17) 179.5111 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.4269 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.6782 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.6102 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.4949 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -125.9999 -DE/DX = -0.0003 ! ! D10 D(1,2,3,8) 52.9776 -DE/DX = -0.0002 ! ! D11 D(17,2,3,4) 53.6361 -DE/DX = -0.0002 ! ! D12 D(17,2,3,8) -127.3864 -DE/DX = -0.0001 ! ! D13 D(1,2,17,16) 0.0395 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.2957 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.5936 -DE/DX = -0.0001 ! ! D16 D(3,2,17,18) -0.3375 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) -0.6789 -DE/DX = 0.0001 ! ! D18 D(2,3,4,6) 179.3446 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) -179.7546 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 0.2688 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.6851 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) 0.3351 -DE/DX = -0.0001 ! ! D23 D(4,3,8,7) -0.6099 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 179.4102 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.18 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.2825 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.8252 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.796 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.6936 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.1988 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.5147 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.0098 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.2187 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.2269 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.7024 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.0691 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.0026 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.473 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.7014 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6842 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.3364 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.3217 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.6577 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.7837 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.2369 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1686 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.8088 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9371 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0854 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.198 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8494 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8245 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1281 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.301 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.5526 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.7461 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.4945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01724761 RMS(Int)= 0.00737116 Iteration 2 RMS(Cart)= 0.00015551 RMS(Int)= 0.00737047 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00737047 Iteration 1 RMS(Cart)= 0.01016306 RMS(Int)= 0.00434496 Iteration 2 RMS(Cart)= 0.00599024 RMS(Int)= 0.00484203 Iteration 3 RMS(Cart)= 0.00353068 RMS(Int)= 0.00551526 Iteration 4 RMS(Cart)= 0.00208099 RMS(Int)= 0.00600133 Iteration 5 RMS(Cart)= 0.00122655 RMS(Int)= 0.00631130 Iteration 6 RMS(Cart)= 0.00072293 RMS(Int)= 0.00650090 Iteration 7 RMS(Cart)= 0.00042610 RMS(Int)= 0.00661482 Iteration 8 RMS(Cart)= 0.00025115 RMS(Int)= 0.00668268 Iteration 9 RMS(Cart)= 0.00014803 RMS(Int)= 0.00672292 Iteration 10 RMS(Cart)= 0.00008725 RMS(Int)= 0.00674671 Iteration 11 RMS(Cart)= 0.00005142 RMS(Int)= 0.00676077 Iteration 12 RMS(Cart)= 0.00003031 RMS(Int)= 0.00676906 Iteration 13 RMS(Cart)= 0.00001787 RMS(Int)= 0.00677395 Iteration 14 RMS(Cart)= 0.00001053 RMS(Int)= 0.00677684 Iteration 15 RMS(Cart)= 0.00000621 RMS(Int)= 0.00677854 Iteration 16 RMS(Cart)= 0.00000366 RMS(Int)= 0.00677954 Iteration 17 RMS(Cart)= 0.00000216 RMS(Int)= 0.00678013 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00678048 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00678069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848778 -1.077463 1.500836 2 6 0 0.022472 -0.002235 1.353449 3 7 0 1.265412 0.007827 2.063456 4 6 0 1.622289 1.002423 2.989624 5 8 0 0.952993 1.965227 3.263777 6 6 0 2.983423 0.646011 3.565478 7 6 0 3.382517 -0.665847 2.887122 8 6 0 2.226977 -1.011274 1.961408 9 8 0 2.134734 -1.981725 1.254334 10 1 0 4.292198 -0.595664 2.289059 11 1 0 3.522940 -1.490068 3.587793 12 1 0 3.668771 1.471907 3.369579 13 1 0 2.886309 0.560717 4.648727 14 6 0 -2.065463 -1.070930 0.829840 15 6 0 -2.419325 0.010381 0.029744 16 6 0 -1.551305 1.089642 -0.097914 17 6 0 -0.329353 1.087985 0.563489 18 1 0 0.343365 1.930278 0.476170 19 1 0 -1.824314 1.938401 -0.713000 20 1 0 -3.370536 0.014099 -0.488639 21 1 0 -2.738928 -1.912540 0.937189 22 1 0 -0.569198 -1.917151 2.122396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391730 0.000000 3 N 2.442169 1.431471 0.000000 4 C 3.556485 2.499164 1.405123 0.000000 5 O 3.951241 2.895882 2.317281 1.204205 0.000000 6 C 4.681760 3.752403 2.369581 1.520304 2.440082 7 C 4.471585 3.752657 2.369472 2.427351 3.600973 8 C 3.110751 2.499523 1.404845 2.340481 3.489808 9 O 3.127267 2.896525 2.317049 3.489838 4.583972 10 H 5.223319 4.411132 3.094598 3.189528 4.319552 11 H 4.861846 4.411260 3.108654 3.191049 4.318412 12 H 5.513596 4.419658 3.102519 2.133746 2.762247 13 H 5.152060 4.401969 3.101068 2.132012 2.761964 14 C 1.389461 2.403279 3.712176 4.750050 4.924772 15 C 2.411252 2.777540 4.208714 5.106827 5.064871 16 C 2.783144 2.403211 3.711568 4.428566 4.282420 17 C 2.416109 1.391545 2.441294 3.114861 3.115369 18 H 3.393767 2.146439 2.658094 2.968840 2.853703 19 H 3.866288 3.383327 4.580637 5.144371 4.850661 20 H 3.392460 3.860836 5.291997 6.164690 6.048176 21 H 2.141897 3.383470 4.581596 5.632914 5.837840 22 H 1.081470 2.146685 2.659850 3.752147 4.323503 6 7 8 9 10 6 C 0.000000 7 C 1.529842 0.000000 8 C 2.427313 1.520375 0.000000 9 O 3.600924 2.440182 1.204257 0.000000 10 H 2.209954 1.090929 2.131954 2.765225 0.000000 11 H 2.203273 1.090871 2.133986 2.759325 1.754545 12 H 1.090955 2.210136 3.198110 4.330716 2.414754 13 H 1.090933 2.203165 3.182383 4.307061 2.980231 14 C 5.993568 5.837550 4.439487 4.318727 6.540264 15 C 6.488076 6.502558 5.134513 5.119332 7.107484 16 C 5.846453 6.027834 4.788535 4.984853 6.533332 17 C 4.492412 4.717327 3.591084 3.996512 5.212581 18 H 4.261816 4.667869 3.795610 4.372449 5.025956 19 H 6.564297 6.845004 5.680317 5.908626 7.269496 20 H 7.563595 7.580357 6.195665 6.109768 8.173427 21 H 6.797014 6.544354 5.149904 4.884461 7.280003 22 H 4.612310 4.215046 2.943658 2.840590 5.040563 11 12 13 14 15 11 H 0.000000 12 H 2.973581 0.000000 13 H 2.395120 1.754633 0.000000 14 C 6.245977 6.767403 6.462679 0.000000 15 C 7.086718 7.096159 7.056035 1.390901 0.000000 16 C 6.781394 6.278441 6.519416 2.406898 1.390885 17 C 5.534703 4.899646 5.225674 2.783152 2.411244 18 H 5.611654 4.431731 5.074692 3.864555 3.393782 19 H 7.671008 6.859960 7.268845 3.390366 2.150109 20 H 8.148609 8.158609 8.114150 2.149160 1.083299 21 H 6.812869 7.643927 7.178844 1.083230 2.150169 22 H 4.367537 5.567904 4.945979 2.150721 3.393751 16 17 18 19 20 16 C 0.000000 17 C 1.389469 0.000000 18 H 2.150818 1.081496 0.000000 19 H 1.083170 2.141855 2.472453 0.000000 20 H 2.149200 3.392491 4.289016 2.478725 0.000000 21 H 3.390426 3.866375 4.947760 4.288286 2.478680 22 H 3.864598 3.393900 4.283170 4.947734 4.288907 21 22 21 H 0.000000 22 H 2.472340 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6186600 0.5997202 0.4849949 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.4855371968 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.35D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005256 0.026553 -0.010436 Rot= 0.999980 -0.005283 -0.000147 -0.003346 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893397966 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868347 -0.000374389 -0.001466160 2 6 -0.002037283 0.002147882 0.002297331 3 7 0.000691297 -0.001666379 0.000891230 4 6 -0.000188226 0.001100226 -0.000740054 5 8 -0.000007166 -0.000310754 -0.000143486 6 6 -0.000035737 -0.000099718 0.000142173 7 6 -0.000057524 -0.000154209 0.000143713 8 6 -0.000010904 0.000064878 -0.000650414 9 8 -0.000313175 0.000113643 0.000083216 10 1 -0.000006238 0.000293294 0.000111788 11 1 0.000060484 -0.000197157 -0.000249045 12 1 0.000110412 -0.000233639 -0.000153770 13 1 -0.000093924 0.000304834 -0.000021358 14 6 0.000039903 -0.000283788 0.000037303 15 6 0.000071507 0.000173253 0.000132713 16 6 -0.000074492 0.000078059 -0.000166604 17 6 0.000603587 -0.000874437 -0.000336444 18 1 0.000246756 0.000038387 -0.000046287 19 1 -0.000033059 -0.000004398 0.000025537 20 1 0.000037275 -0.000010897 -0.000018521 21 1 0.000000760 0.000048466 0.000006113 22 1 0.000127401 -0.000153155 0.000121027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297331 RMS 0.000622898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136888 RMS 0.000257794 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00060 0.00532 0.00819 0.01750 0.01885 Eigenvalues --- 0.01908 0.02156 0.02230 0.02253 0.02279 Eigenvalues --- 0.02598 0.02766 0.02786 0.03526 0.03604 Eigenvalues --- 0.04745 0.05062 0.05482 0.07763 0.08552 Eigenvalues --- 0.08998 0.10340 0.12895 0.14784 0.14918 Eigenvalues --- 0.15464 0.15955 0.18833 0.19879 0.20897 Eigenvalues --- 0.21572 0.22013 0.23987 0.24866 0.25867 Eigenvalues --- 0.27976 0.28266 0.29848 0.31533 0.34414 Eigenvalues --- 0.34651 0.34699 0.34752 0.35286 0.35577 Eigenvalues --- 0.35615 0.35702 0.35956 0.36304 0.40511 Eigenvalues --- 0.42748 0.43280 0.44714 0.46891 0.48105 Eigenvalues --- 0.48373 0.51883 0.95029 0.994371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09603558D-04 EMin= 6.01963492D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01950873 RMS(Int)= 0.00013515 Iteration 2 RMS(Cart)= 0.00022780 RMS(Int)= 0.00002506 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002506 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000216 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62999 -0.00038 0.00000 -0.00151 -0.00149 2.62850 R2 2.62570 -0.00009 0.00000 -0.00006 -0.00006 2.62564 R3 2.04368 0.00022 0.00000 0.00080 0.00080 2.04448 R4 2.70509 -0.00017 0.00000 0.00032 0.00032 2.70541 R5 2.62964 -0.00060 0.00000 -0.00157 -0.00156 2.62808 R6 2.65530 -0.00033 0.00000 -0.00177 -0.00176 2.65353 R7 2.65477 -0.00052 0.00000 -0.00210 -0.00210 2.65267 R8 2.27562 -0.00028 0.00000 -0.00031 -0.00031 2.27530 R9 2.87296 0.00009 0.00000 0.00103 0.00103 2.87398 R10 2.89098 0.00028 0.00000 0.00151 0.00150 2.89248 R11 2.06161 -0.00008 0.00000 -0.00018 -0.00018 2.06142 R12 2.06156 -0.00004 0.00000 -0.00022 -0.00022 2.06135 R13 2.87309 0.00003 0.00000 0.00042 0.00042 2.87351 R14 2.06156 -0.00005 0.00000 -0.00005 -0.00005 2.06150 R15 2.06145 -0.00000 0.00000 -0.00011 -0.00011 2.06134 R16 2.27572 -0.00012 0.00000 -0.00004 -0.00004 2.27568 R17 2.62842 0.00015 0.00000 0.00029 0.00028 2.62870 R18 2.04701 -0.00004 0.00000 -0.00013 -0.00013 2.04688 R19 2.62839 0.00000 0.00000 0.00029 0.00028 2.62867 R20 2.04714 -0.00002 0.00000 -0.00007 -0.00007 2.04707 R21 2.62571 0.00005 0.00000 0.00004 0.00004 2.62575 R22 2.04689 -0.00001 0.00000 -0.00005 -0.00005 2.04685 R23 2.04373 0.00019 0.00000 0.00078 0.00078 2.04451 A1 2.08679 -0.00007 0.00000 -0.00057 -0.00055 2.08624 A2 2.09311 -0.00003 0.00000 -0.00095 -0.00096 2.09215 A3 2.10316 0.00011 0.00000 0.00156 0.00155 2.10471 A4 2.09033 0.00003 0.00000 -0.00002 -0.00018 2.09015 A5 2.10265 0.00036 0.00000 0.00207 0.00196 2.10461 A6 2.08932 -0.00036 0.00000 -0.00083 -0.00098 2.08834 A7 2.15608 -0.00034 0.00000 -0.00149 -0.00156 2.15453 A8 2.15698 -0.00030 0.00000 -0.00122 -0.00128 2.15570 A9 1.96873 0.00067 0.00000 0.00366 0.00363 1.97236 A10 2.18320 -0.00003 0.00000 -0.00068 -0.00069 2.18252 A11 1.88716 -0.00039 0.00000 -0.00185 -0.00184 1.88533 A12 2.21282 0.00041 0.00000 0.00253 0.00253 2.21534 A13 1.84070 0.00003 0.00000 -0.00014 -0.00014 1.84055 A14 1.89330 0.00013 0.00000 0.00049 0.00049 1.89379 A15 1.89098 -0.00017 0.00000 0.00010 0.00010 1.89107 A16 1.98850 -0.00031 0.00000 -0.00516 -0.00515 1.98335 A17 1.97847 0.00031 0.00000 0.00437 0.00437 1.98284 A18 1.86859 0.00000 0.00000 0.00040 0.00041 1.86900 A19 1.84059 -0.00005 0.00000 0.00023 0.00022 1.84082 A20 1.98827 -0.00030 0.00000 -0.00558 -0.00558 1.98269 A21 1.97869 0.00033 0.00000 0.00452 0.00452 1.98321 A22 1.89082 0.00017 0.00000 0.00070 0.00069 1.89151 A23 1.89363 -0.00014 0.00000 0.00015 0.00015 1.89378 A24 1.86857 -0.00001 0.00000 0.00008 0.00009 1.86865 A25 1.88722 -0.00026 0.00000 -0.00172 -0.00171 1.88552 A26 2.18316 -0.00020 0.00000 -0.00086 -0.00087 2.18229 A27 2.21280 0.00046 0.00000 0.00259 0.00258 2.21538 A28 2.09928 -0.00016 0.00000 -0.00086 -0.00087 2.09841 A29 2.08622 0.00010 0.00000 0.00093 0.00094 2.08715 A30 2.09768 0.00006 0.00000 -0.00006 -0.00006 2.09762 A31 2.09124 0.00008 0.00000 0.00114 0.00112 2.09235 A32 2.09592 -0.00004 0.00000 -0.00033 -0.00033 2.09560 A33 2.09601 -0.00005 0.00000 -0.00078 -0.00078 2.09523 A34 2.09928 -0.00016 0.00000 -0.00101 -0.00102 2.09826 A35 2.09769 0.00006 0.00000 -0.00027 -0.00027 2.09742 A36 2.08622 0.00011 0.00000 0.00129 0.00129 2.08751 A37 2.08692 -0.00005 0.00000 -0.00048 -0.00046 2.08646 A38 2.09295 -0.00010 0.00000 -0.00088 -0.00089 2.09206 A39 2.10328 0.00014 0.00000 0.00135 0.00134 2.10462 D1 3.12005 0.00046 0.00000 0.01580 0.01582 3.13587 D2 0.02400 -0.00047 0.00000 -0.01520 -0.01521 0.00879 D3 -0.03818 0.00053 0.00000 0.01891 0.01893 -0.01925 D4 -3.13423 -0.00040 0.00000 -0.01208 -0.01210 3.13685 D5 -0.01473 0.00016 0.00000 0.00554 0.00554 -0.00919 D6 3.13109 0.00014 0.00000 0.00420 0.00420 3.13529 D7 -3.13958 0.00010 0.00000 0.00244 0.00244 -3.13715 D8 0.00624 0.00007 0.00000 0.00110 0.00109 0.00733 D9 -2.09440 -0.00114 0.00000 0.00000 0.00001 -2.09439 D10 0.98647 -0.00057 0.00000 0.02075 0.02073 1.00720 D11 1.00200 -0.00020 0.00000 0.03084 0.03082 1.03283 D12 -2.20031 0.00037 0.00000 0.05158 0.05155 -2.14876 D13 -0.01768 0.00048 0.00000 0.01573 0.01574 -0.00194 D14 3.11340 0.00045 0.00000 0.01499 0.01500 3.12840 D15 -3.11375 -0.00046 0.00000 -0.01528 -0.01528 -3.12903 D16 0.01732 -0.00049 0.00000 -0.01601 -0.01602 0.00130 D17 -0.03636 0.00023 0.00000 0.01243 0.01244 -0.02393 D18 3.10803 0.00022 0.00000 0.01126 0.01128 3.11931 D19 -3.12309 -0.00026 0.00000 -0.00619 -0.00620 -3.12929 D20 0.02131 -0.00027 0.00000 -0.00735 -0.00736 0.01394 D21 -3.11392 -0.00021 0.00000 -0.01157 -0.01159 -3.12551 D22 0.03041 -0.00026 0.00000 -0.01431 -0.01432 0.01608 D23 -0.02723 0.00028 0.00000 0.00704 0.00705 -0.02018 D24 3.11710 0.00022 0.00000 0.00430 0.00432 3.12142 D25 -0.00643 0.00016 0.00000 0.00456 0.00455 -0.00187 D26 2.13034 -0.00011 0.00000 -0.00137 -0.00137 2.12897 D27 -2.13008 -0.00013 0.00000 -0.00058 -0.00058 -2.13066 D28 3.13803 0.00014 0.00000 0.00338 0.00337 3.14140 D29 -1.00839 -0.00013 0.00000 -0.00255 -0.00255 -1.01094 D30 1.01437 -0.00015 0.00000 -0.00176 -0.00176 1.01261 D31 -0.00894 0.00001 0.00000 -0.00047 -0.00047 -0.00941 D32 2.06219 0.00001 0.00000 -0.00258 -0.00257 2.05962 D33 -2.07820 0.00003 0.00000 -0.00329 -0.00329 -2.08149 D34 -2.08332 -0.00001 0.00000 0.00190 0.00190 -2.08142 D35 -0.01219 0.00000 0.00000 -0.00020 -0.00020 -0.01239 D36 2.13060 0.00001 0.00000 -0.00091 -0.00092 2.12968 D37 2.05704 -0.00001 0.00000 0.00196 0.00196 2.05900 D38 -2.15502 -0.00001 0.00000 -0.00015 -0.00014 -2.15516 D39 -0.01223 0.00000 0.00000 -0.00086 -0.00086 -0.01309 D40 0.02144 -0.00017 0.00000 -0.00378 -0.00378 0.01766 D41 -3.12295 -0.00012 0.00000 -0.00099 -0.00098 -3.12393 D42 -2.11365 0.00012 0.00000 0.00232 0.00232 -2.11133 D43 1.02515 0.00017 0.00000 0.00511 0.00511 1.03026 D44 2.14671 0.00012 0.00000 0.00177 0.00177 2.14848 D45 -0.99768 0.00017 0.00000 0.00456 0.00456 -0.99312 D46 -0.00072 0.00014 0.00000 0.00350 0.00349 0.00277 D47 -3.13704 -0.00003 0.00000 -0.00055 -0.00055 -3.13759 D48 3.13662 0.00016 0.00000 0.00485 0.00485 3.14146 D49 0.00030 -0.00000 0.00000 0.00080 0.00080 0.00110 D50 0.00712 -0.00013 0.00000 -0.00297 -0.00297 0.00415 D51 -3.13291 -0.00017 0.00000 -0.00521 -0.00520 -3.13812 D52 -3.13975 0.00004 0.00000 0.00109 0.00108 -3.13867 D53 0.00340 -0.00001 0.00000 -0.00115 -0.00115 0.00225 D54 0.00203 -0.00018 0.00000 -0.00660 -0.00659 -0.00456 D55 -3.12898 -0.00015 0.00000 -0.00584 -0.00583 -3.13481 D56 -3.14111 -0.00014 0.00000 -0.00437 -0.00437 3.13770 D57 0.01106 -0.00011 0.00000 -0.00362 -0.00361 0.00745 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.065258 0.001800 NO RMS Displacement 0.019517 0.001200 NO Predicted change in Energy=-5.526045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862084 -1.071168 1.519702 2 6 0 0.010534 0.002293 1.375023 3 7 0 1.255322 0.006414 2.082190 4 6 0 1.614441 0.996378 3.011034 5 8 0 0.940694 1.952017 3.298310 6 6 0 2.983796 0.642443 3.570114 7 6 0 3.385252 -0.659379 2.872305 8 6 0 2.222951 -1.002391 1.953823 9 8 0 2.128157 -1.963819 1.234898 10 1 0 4.287739 -0.569616 2.266069 11 1 0 3.542033 -1.492831 3.558345 12 1 0 3.663597 1.472341 3.372347 13 1 0 2.898716 0.549070 4.653593 14 6 0 -2.071962 -1.067170 0.836551 15 6 0 -2.412940 0.007892 0.022305 16 6 0 -1.538110 1.081145 -0.111021 17 6 0 -0.322766 1.080629 0.562491 18 1 0 0.359347 1.915087 0.467983 19 1 0 -1.800270 1.922148 -0.741249 20 1 0 -3.358529 0.009983 -0.506199 21 1 0 -2.749537 -1.905373 0.944000 22 1 0 -0.589181 -1.906093 2.151302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390940 0.000000 3 N 2.441512 1.431642 0.000000 4 C 3.554152 2.497449 1.404189 0.000000 5 O 3.943742 2.892343 2.315882 1.204039 0.000000 6 C 4.683102 3.750800 2.367715 1.520846 2.441952 7 C 4.476491 3.750784 2.367311 2.428280 3.602323 8 C 3.116189 2.497836 1.403734 2.341592 3.490036 9 O 3.133606 2.893019 2.315505 3.490176 4.582741 10 H 5.227743 4.406305 3.092115 3.186507 4.315885 11 H 4.871356 4.412910 3.107381 3.195515 4.324531 12 H 5.512124 4.415338 3.100522 2.134508 2.765822 13 H 5.156555 4.403359 3.099570 2.132473 2.763856 14 C 1.389430 2.402185 3.711470 4.751439 4.924615 15 C 2.410752 2.775447 4.207051 5.111693 5.075302 16 C 2.783652 2.402196 3.710591 4.437679 4.304233 17 C 2.416060 1.390721 2.440038 3.123337 3.136934 18 H 3.393483 2.145500 2.655460 2.981006 2.889650 19 H 3.866786 3.382818 4.580228 5.157222 4.881784 20 H 3.391961 3.858710 5.290311 6.170441 6.060454 21 H 2.142384 3.382746 4.581408 5.633569 5.834384 22 H 1.081894 2.145741 2.657941 3.744252 4.305944 6 7 8 9 10 6 C 0.000000 7 C 1.530635 0.000000 8 C 2.428324 1.520595 0.000000 9 O 3.602492 2.441916 1.204236 0.000000 10 H 2.206782 1.090900 2.132637 2.769640 0.000000 11 H 2.207071 1.090813 2.134244 2.760304 1.754531 12 H 1.090858 2.207203 3.195617 4.328216 2.404785 13 H 1.090818 2.206820 3.186290 4.312290 2.980120 14 C 5.996318 5.838816 4.438329 4.313196 6.537344 15 C 6.489558 6.495135 5.122784 5.097018 7.089929 16 C 5.847294 6.014079 4.769725 4.952254 6.505081 17 C 4.491231 4.702368 3.571477 3.965832 5.184809 18 H 4.258001 4.643784 3.767282 4.331600 4.983886 19 H 6.566033 6.827275 5.657088 5.868427 7.233028 20 H 7.565806 7.572378 6.183003 6.085313 8.153945 21 H 6.801394 6.550305 5.153713 4.886711 7.283911 22 H 4.612399 4.227323 2.960365 2.868285 5.058032 11 12 13 14 15 11 H 0.000000 12 H 2.973486 0.000000 13 H 2.404743 1.754726 0.000000 14 C 6.253502 6.765797 6.472223 0.000000 15 C 7.086428 7.091663 7.067913 1.391050 0.000000 16 C 6.774766 6.272530 6.532233 2.407934 1.391034 17 C 5.525804 4.892833 5.234273 2.783493 2.410683 18 H 5.594080 4.421472 5.082688 3.865354 3.394348 19 H 7.660861 6.854038 7.284924 3.391060 2.150059 20 H 8.148419 8.154254 8.128172 2.149067 1.083263 21 H 6.825602 7.644221 7.189446 1.083162 2.150210 22 H 4.383775 5.566945 4.945170 2.151976 3.394417 16 17 18 19 20 16 C 0.000000 17 C 1.389489 0.000000 18 H 2.151987 1.081910 0.000000 19 H 1.083144 2.142641 2.475124 0.000000 20 H 2.148832 3.391790 4.289645 2.477860 0.000000 21 H 3.391153 3.866649 4.948502 4.288483 2.478414 22 H 3.865510 3.393495 4.281902 4.948638 4.289866 21 22 21 H 0.000000 22 H 2.474817 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188937 0.5989421 0.4865660 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5948217696 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.30D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004502 0.013223 0.007174 Rot= 0.999997 -0.002268 0.000143 -0.001018 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893454685 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405335 -0.000317867 -0.000562205 2 6 -0.000392202 0.000780256 0.000579046 3 7 -0.000355877 -0.000819168 0.000594145 4 6 0.000337718 0.000474583 -0.000541946 5 8 0.000019106 -0.000022923 0.000013013 6 6 -0.000063051 -0.000073793 -0.000091010 7 6 0.000082591 0.000047271 0.000070147 8 6 -0.000026633 -0.000101567 -0.000094126 9 8 0.000062470 0.000069219 0.000079656 10 1 0.000003278 -0.000014754 -0.000005628 11 1 0.000000012 -0.000019878 -0.000023206 12 1 -0.000006911 0.000009629 0.000019396 13 1 0.000009650 0.000023662 0.000012423 14 6 -0.000037737 -0.000040490 -0.000002501 15 6 0.000049298 0.000076507 0.000006785 16 6 -0.000088832 -0.000049453 -0.000046164 17 6 0.000033332 0.000003989 0.000003151 18 1 0.000002324 -0.000017582 -0.000002878 19 1 0.000022053 0.000007827 0.000011422 20 1 -0.000014544 -0.000023565 -0.000003850 21 1 0.000009203 0.000006111 -0.000004490 22 1 -0.000050583 0.000001986 -0.000011180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819168 RMS 0.000232340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691480 RMS 0.000102139 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 41 out of 61 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= -5.67D-05 DEPred=-5.53D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 1.8719D+00 2.5670D-01 Trust test= 1.03D+00 RLast= 8.56D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00528 0.00791 0.01750 0.01873 Eigenvalues --- 0.01904 0.02158 0.02225 0.02252 0.02279 Eigenvalues --- 0.02597 0.02766 0.02784 0.03526 0.03607 Eigenvalues --- 0.04746 0.05062 0.05486 0.07767 0.08547 Eigenvalues --- 0.08998 0.10346 0.12926 0.14781 0.14925 Eigenvalues --- 0.15474 0.15955 0.18861 0.19878 0.20906 Eigenvalues --- 0.21570 0.22017 0.23996 0.24886 0.25880 Eigenvalues --- 0.28019 0.28320 0.29876 0.31542 0.34416 Eigenvalues --- 0.34652 0.34699 0.34751 0.35290 0.35578 Eigenvalues --- 0.35615 0.35701 0.35955 0.36315 0.40561 Eigenvalues --- 0.42750 0.43288 0.44797 0.46894 0.48129 Eigenvalues --- 0.48461 0.52065 0.95035 0.994041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.78977491D-07 EMin= 6.01210853D-04 Quartic linear search produced a step of 0.03819. Iteration 1 RMS(Cart)= 0.00187354 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62850 -0.00001 -0.00006 -0.00003 -0.00008 2.62841 R2 2.62564 0.00003 -0.00000 0.00005 0.00005 2.62569 R3 2.04448 -0.00002 0.00003 -0.00005 -0.00002 2.04446 R4 2.70541 0.00007 0.00001 0.00012 0.00013 2.70554 R5 2.62808 0.00000 -0.00006 0.00002 -0.00004 2.62805 R6 2.65353 0.00003 -0.00007 0.00008 0.00001 2.65355 R7 2.65267 0.00009 -0.00008 0.00029 0.00021 2.65289 R8 2.27530 -0.00003 -0.00001 -0.00002 -0.00003 2.27527 R9 2.87398 -0.00003 0.00004 -0.00015 -0.00011 2.87388 R10 2.89248 -0.00003 0.00006 -0.00020 -0.00014 2.89234 R11 2.06142 -0.00000 -0.00001 0.00001 -0.00000 2.06142 R12 2.06135 0.00001 -0.00001 0.00006 0.00006 2.06140 R13 2.87351 0.00004 0.00002 0.00019 0.00020 2.87371 R14 2.06150 0.00000 -0.00000 0.00004 0.00004 2.06154 R15 2.06134 0.00000 -0.00000 -0.00001 -0.00002 2.06132 R16 2.27568 -0.00011 -0.00000 -0.00015 -0.00015 2.27552 R17 2.62870 0.00001 0.00001 0.00003 0.00004 2.62875 R18 2.04688 -0.00001 -0.00000 -0.00002 -0.00003 2.04685 R19 2.62867 -0.00005 0.00001 -0.00011 -0.00010 2.62857 R20 2.04707 0.00001 -0.00000 0.00004 0.00003 2.04710 R21 2.62575 0.00004 0.00000 0.00009 0.00009 2.62585 R22 2.04685 -0.00001 -0.00000 -0.00001 -0.00001 2.04683 R23 2.04451 -0.00001 0.00003 -0.00003 -0.00000 2.04451 A1 2.08624 0.00000 -0.00002 0.00003 0.00001 2.08625 A2 2.09215 0.00005 -0.00004 0.00034 0.00030 2.09245 A3 2.10471 -0.00005 0.00006 -0.00037 -0.00031 2.10440 A4 2.09015 0.00004 -0.00001 0.00003 0.00002 2.09017 A5 2.10461 -0.00002 0.00007 -0.00010 -0.00003 2.10458 A6 2.08834 -0.00002 -0.00004 0.00007 0.00003 2.08836 A7 2.15453 -0.00003 -0.00006 0.00007 0.00001 2.15453 A8 2.15570 0.00007 -0.00005 0.00014 0.00009 2.15579 A9 1.97236 -0.00003 0.00014 -0.00016 -0.00002 1.97233 A10 2.18252 0.00002 -0.00003 0.00008 0.00005 2.18256 A11 1.88533 0.00000 -0.00007 0.00002 -0.00005 1.88527 A12 2.21534 -0.00002 0.00010 -0.00009 0.00001 2.21535 A13 1.84055 0.00005 -0.00001 0.00022 0.00022 1.84077 A14 1.89379 -0.00002 0.00002 -0.00005 -0.00004 1.89376 A15 1.89107 -0.00002 0.00000 -0.00008 -0.00008 1.89100 A16 1.98335 -0.00004 -0.00020 0.00033 0.00014 1.98348 A17 1.98284 0.00003 0.00017 -0.00008 0.00008 1.98292 A18 1.86900 -0.00001 0.00002 -0.00034 -0.00033 1.86867 A19 1.84082 -0.00003 0.00001 -0.00014 -0.00013 1.84069 A20 1.98269 -0.00002 -0.00021 0.00024 0.00003 1.98272 A21 1.98321 0.00006 0.00017 0.00024 0.00041 1.98361 A22 1.89151 0.00001 0.00003 -0.00023 -0.00020 1.89131 A23 1.89378 -0.00001 0.00001 -0.00005 -0.00005 1.89373 A24 1.86865 -0.00001 0.00000 -0.00009 -0.00009 1.86856 A25 1.88552 0.00001 -0.00007 0.00005 -0.00002 1.88550 A26 2.18229 0.00006 -0.00003 0.00018 0.00015 2.18243 A27 2.21538 -0.00007 0.00010 -0.00023 -0.00013 2.21525 A28 2.09841 0.00000 -0.00003 0.00003 -0.00000 2.09840 A29 2.08715 -0.00000 0.00004 -0.00002 0.00001 2.08716 A30 2.09762 -0.00000 -0.00000 -0.00001 -0.00001 2.09761 A31 2.09235 0.00000 0.00004 -0.00002 0.00002 2.09237 A32 2.09560 -0.00002 -0.00001 -0.00018 -0.00019 2.09541 A33 2.09523 0.00002 -0.00003 0.00021 0.00018 2.09541 A34 2.09826 -0.00001 -0.00004 -0.00002 -0.00006 2.09820 A35 2.09742 0.00003 -0.00001 0.00024 0.00023 2.09765 A36 2.08751 -0.00002 0.00005 -0.00023 -0.00018 2.08733 A37 2.08646 0.00002 -0.00002 0.00008 0.00006 2.08652 A38 2.09206 -0.00002 -0.00003 -0.00005 -0.00009 2.09197 A39 2.10462 0.00000 0.00005 -0.00002 0.00003 2.10464 D1 3.13587 0.00015 0.00060 0.00049 0.00110 3.13697 D2 0.00879 -0.00013 -0.00058 0.00028 -0.00030 0.00849 D3 -0.01925 0.00017 0.00072 0.00058 0.00130 -0.01795 D4 3.13685 -0.00011 -0.00046 0.00037 -0.00010 3.13675 D5 -0.00919 0.00005 0.00021 -0.00012 0.00010 -0.00909 D6 3.13529 0.00003 0.00016 -0.00018 -0.00002 3.13527 D7 -3.13715 0.00003 0.00009 -0.00021 -0.00011 -3.13726 D8 0.00733 0.00001 0.00004 -0.00027 -0.00023 0.00710 D9 -2.09439 -0.00069 0.00000 0.00000 -0.00000 -2.09439 D10 1.00720 -0.00039 0.00079 0.00172 0.00251 1.00971 D11 1.03283 -0.00041 0.00118 0.00021 0.00138 1.03421 D12 -2.14876 -0.00011 0.00197 0.00193 0.00389 -2.14487 D13 -0.00194 0.00012 0.00060 -0.00031 0.00029 -0.00164 D14 3.12840 0.00012 0.00057 0.00001 0.00059 3.12898 D15 -3.12903 -0.00015 -0.00058 -0.00052 -0.00110 -3.13014 D16 0.00130 -0.00016 -0.00061 -0.00020 -0.00081 0.00049 D17 -0.02393 0.00018 0.00048 0.00131 0.00179 -0.02214 D18 3.11931 0.00016 0.00043 0.00104 0.00147 3.12078 D19 -3.12929 -0.00009 -0.00024 -0.00025 -0.00049 -3.12978 D20 0.01394 -0.00012 -0.00028 -0.00052 -0.00080 0.01314 D21 -3.12551 -0.00016 -0.00044 -0.00171 -0.00215 -3.12766 D22 0.01608 -0.00017 -0.00055 -0.00150 -0.00205 0.01404 D23 -0.02018 0.00011 0.00027 -0.00015 0.00012 -0.02005 D24 3.12142 0.00010 0.00017 0.00006 0.00023 3.12165 D25 -0.00187 0.00007 0.00017 0.00095 0.00113 -0.00075 D26 2.12897 0.00005 -0.00005 0.00144 0.00139 2.13036 D27 -2.13066 0.00001 -0.00002 0.00097 0.00094 -2.12972 D28 3.14140 0.00005 0.00013 0.00067 0.00080 -3.14098 D29 -1.01094 0.00002 -0.00010 0.00117 0.00107 -1.00987 D30 1.01261 -0.00001 -0.00007 0.00069 0.00062 1.01323 D31 -0.00941 -0.00001 -0.00002 -0.00101 -0.00102 -0.01043 D32 2.05962 -0.00002 -0.00010 -0.00124 -0.00134 2.05828 D33 -2.08149 -0.00001 -0.00013 -0.00099 -0.00111 -2.08261 D34 -2.08142 0.00001 0.00007 -0.00127 -0.00120 -2.08262 D35 -0.01239 -0.00001 -0.00001 -0.00151 -0.00151 -0.01390 D36 2.12968 0.00000 -0.00004 -0.00125 -0.00129 2.12839 D37 2.05900 0.00002 0.00007 -0.00101 -0.00093 2.05807 D38 -2.15516 0.00000 -0.00001 -0.00124 -0.00124 -2.15641 D39 -0.01309 0.00002 -0.00003 -0.00098 -0.00102 -0.01411 D40 0.01766 -0.00006 -0.00014 0.00074 0.00059 0.01826 D41 -3.12393 -0.00005 -0.00004 0.00052 0.00048 -3.12345 D42 -2.11133 -0.00003 0.00009 0.00065 0.00074 -2.11059 D43 1.03026 -0.00002 0.00020 0.00043 0.00063 1.03089 D44 2.14848 -0.00001 0.00007 0.00091 0.00098 2.14946 D45 -0.99312 -0.00000 0.00017 0.00070 0.00087 -0.99225 D46 0.00277 0.00003 0.00013 -0.00002 0.00011 0.00289 D47 -3.13759 -0.00001 -0.00002 -0.00017 -0.00019 -3.13779 D48 3.14146 0.00005 0.00019 0.00005 0.00023 -3.14149 D49 0.00110 0.00001 0.00003 -0.00011 -0.00008 0.00102 D50 0.00415 -0.00003 -0.00011 -0.00001 -0.00012 0.00403 D51 -3.13812 -0.00004 -0.00020 0.00003 -0.00017 -3.13828 D52 -3.13867 0.00001 0.00004 0.00014 0.00018 -3.13848 D53 0.00225 -0.00000 -0.00004 0.00019 0.00014 0.00239 D54 -0.00456 -0.00005 -0.00025 0.00017 -0.00008 -0.00464 D55 -3.13481 -0.00004 -0.00022 -0.00015 -0.00037 -3.13519 D56 3.13770 -0.00003 -0.00017 0.00013 -0.00004 3.13767 D57 0.00745 -0.00002 -0.00014 -0.00019 -0.00033 0.00712 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006047 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-3.192466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863661 -1.070622 1.521293 2 6 0 0.009567 0.002282 1.376586 3 7 0 1.254323 0.005809 2.083948 4 6 0 1.613891 0.995710 3.012696 5 8 0 0.939934 1.950851 3.301067 6 6 0 2.983850 0.642147 3.570376 7 6 0 3.386113 -0.658416 2.870849 8 6 0 2.222802 -1.002099 1.953721 9 8 0 2.128135 -1.963189 1.234460 10 1 0 4.287439 -0.566787 2.263132 11 1 0 3.545233 -1.492500 3.555567 12 1 0 3.662772 1.472958 3.373423 13 1 0 2.899535 0.547535 4.653836 14 6 0 -2.072891 -1.066646 0.836942 15 6 0 -2.412534 0.007858 0.021364 16 6 0 -1.537023 1.080453 -0.112204 17 6 0 -0.322312 1.079899 0.562553 18 1 0 0.360556 1.913690 0.467637 19 1 0 -1.797870 1.921036 -0.743523 20 1 0 -3.357586 0.009672 -0.508136 21 1 0 -2.750942 -1.904446 0.944401 22 1 0 -0.592130 -1.905196 2.153927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390896 0.000000 3 N 2.441545 1.431709 0.000000 4 C 3.554191 2.497521 1.404196 0.000000 5 O 3.943330 2.892427 2.315904 1.204023 0.000000 6 C 4.683552 3.750800 2.367627 1.520789 2.441890 7 C 4.477924 3.751054 2.367475 2.428379 3.602382 8 C 3.117362 2.498054 1.403848 2.341675 3.490130 9 O 3.135250 2.893373 2.315627 3.490222 4.582837 10 H 5.228577 4.405678 3.091887 3.186080 4.315276 11 H 4.873869 4.413985 3.107871 3.196244 4.325393 12 H 5.512602 4.415444 3.100951 2.134432 2.765405 13 H 5.156831 4.403360 3.099115 2.132389 2.763931 14 C 1.389456 2.402177 3.711541 4.751798 4.924867 15 C 2.410791 2.775470 4.207149 5.112340 5.076487 16 C 2.783675 2.402267 3.710735 4.438517 4.306196 17 C 2.415984 1.390702 2.440100 3.123967 3.138676 18 H 3.393378 2.145428 2.655427 2.981755 2.892298 19 H 3.866801 3.382796 4.580237 5.158054 4.884176 20 H 3.391943 3.858750 5.290427 6.171233 6.061921 21 H 2.142404 3.382722 4.581462 5.633873 5.834360 22 H 1.081883 2.145873 2.658238 3.744232 4.304911 6 7 8 9 10 6 C 0.000000 7 C 1.530561 0.000000 8 C 2.428232 1.520702 0.000000 9 O 3.602294 2.441866 1.204156 0.000000 10 H 2.206751 1.090919 2.132595 2.769603 0.000000 11 H 2.207281 1.090805 2.134297 2.759937 1.754480 12 H 1.090858 2.207232 3.196087 4.328669 2.404894 13 H 1.090847 2.206835 3.185899 4.311719 2.980513 14 C 5.996855 5.839876 4.438957 4.313980 6.537406 15 C 6.489898 6.495213 5.122534 5.096499 7.088398 16 C 5.847375 6.013280 4.768789 4.950822 6.502306 17 C 4.491028 4.701317 3.570388 3.964408 5.182022 18 H 4.257403 4.641675 3.765400 4.329266 4.979657 19 H 6.565830 6.825755 5.655586 5.866271 7.229124 20 H 7.566247 7.572408 6.182649 6.084567 8.152217 21 H 6.802112 6.551889 5.154715 4.888044 7.284724 22 H 4.613342 4.230232 2.963024 2.872042 5.060975 11 12 13 14 15 11 H 0.000000 12 H 2.973370 0.000000 13 H 2.405175 1.754536 0.000000 14 C 6.255844 6.766177 6.472965 0.000000 15 C 7.087782 7.091697 7.068885 1.391073 0.000000 16 C 6.775098 6.272282 6.533160 2.407917 1.390978 17 C 5.525692 4.892482 5.234721 2.783428 2.410640 18 H 5.592818 4.420686 5.083017 3.865288 3.394317 19 H 7.660493 6.853366 7.285849 3.391128 2.150143 20 H 8.149792 8.154332 8.129380 2.148985 1.083280 21 H 6.828595 7.644785 7.190272 1.083148 2.150215 22 H 4.387788 5.568060 4.945418 2.151806 3.394330 16 17 18 19 20 16 C 0.000000 17 C 1.389539 0.000000 18 H 2.152046 1.081908 0.000000 19 H 1.083137 2.142573 2.475028 0.000000 20 H 2.148903 3.391850 4.289755 2.478192 0.000000 21 H 3.391111 3.866571 4.948423 4.288560 2.478251 22 H 3.865523 3.393533 4.281948 4.948644 4.289644 21 22 21 H 0.000000 22 H 2.474555 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188696 0.5987699 0.4866093 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5721274116 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000221 0.000566 0.000686 Rot= 1.000000 -0.000128 0.000023 -0.000050 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893455041 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329958 -0.000334279 -0.000550624 2 6 -0.000316325 0.000700424 0.000545943 3 7 -0.000326747 -0.000775988 0.000562293 4 6 0.000320325 0.000394703 -0.000544109 5 8 0.000004449 0.000003292 0.000000358 6 6 -0.000010935 -0.000014541 -0.000016199 7 6 0.000018742 0.000016568 0.000019111 8 6 -0.000013547 -0.000011791 -0.000016398 9 8 0.000021941 0.000008671 0.000011500 10 1 -0.000003618 -0.000002116 -0.000000643 11 1 -0.000004538 -0.000002982 -0.000000971 12 1 -0.000000324 0.000004986 0.000003023 13 1 0.000003373 0.000002126 0.000001953 14 6 -0.000018273 -0.000003042 -0.000003954 15 6 0.000013555 0.000010733 0.000001850 16 6 -0.000020097 -0.000007849 -0.000008024 17 6 0.000010277 0.000011040 -0.000001131 18 1 -0.000001254 -0.000004733 -0.000002315 19 1 0.000003625 0.000000803 0.000002842 20 1 -0.000003976 -0.000002914 -0.000001619 21 1 0.000003250 0.000002075 -0.000000969 22 1 -0.000009861 0.000004812 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775988 RMS 0.000213083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671372 RMS 0.000096391 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 41 out of 61 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= -3.56D-07 DEPred=-3.19D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.23D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00497 0.00836 0.01751 0.01844 Eigenvalues --- 0.01911 0.02158 0.02223 0.02252 0.02279 Eigenvalues --- 0.02604 0.02765 0.02787 0.03526 0.03607 Eigenvalues --- 0.04746 0.05018 0.05489 0.07644 0.08548 Eigenvalues --- 0.08981 0.10355 0.12758 0.14706 0.14854 Eigenvalues --- 0.15432 0.15955 0.18863 0.19824 0.20869 Eigenvalues --- 0.21565 0.22036 0.23953 0.24865 0.25899 Eigenvalues --- 0.27552 0.28247 0.30000 0.31609 0.34417 Eigenvalues --- 0.34654 0.34694 0.34760 0.35250 0.35571 Eigenvalues --- 0.35612 0.35694 0.35950 0.36280 0.40254 Eigenvalues --- 0.42661 0.43181 0.44771 0.46892 0.47265 Eigenvalues --- 0.48381 0.51233 0.94954 0.993211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.69964180D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95851 0.04149 Iteration 1 RMS(Cart)= 0.00024374 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62841 0.00000 0.00000 -0.00001 -0.00001 2.62841 R2 2.62569 0.00001 -0.00000 0.00003 0.00003 2.62572 R3 2.04446 -0.00001 0.00000 -0.00001 -0.00001 2.04445 R4 2.70554 0.00002 -0.00001 0.00004 0.00003 2.70557 R5 2.62805 0.00001 0.00000 0.00001 0.00001 2.62806 R6 2.65355 0.00000 -0.00000 0.00002 0.00001 2.65356 R7 2.65289 0.00002 -0.00001 0.00004 0.00004 2.65292 R8 2.27527 0.00000 0.00000 0.00000 0.00000 2.27528 R9 2.87388 -0.00001 0.00000 -0.00006 -0.00005 2.87382 R10 2.89234 -0.00002 0.00001 -0.00008 -0.00007 2.89227 R11 2.06142 0.00000 0.00000 0.00001 0.00001 2.06144 R12 2.06140 0.00000 -0.00000 0.00001 0.00001 2.06141 R13 2.87371 0.00001 -0.00001 0.00008 0.00007 2.87378 R14 2.06154 -0.00000 -0.00000 -0.00001 -0.00001 2.06152 R15 2.06132 0.00000 0.00000 0.00001 0.00001 2.06133 R16 2.27552 -0.00002 0.00001 -0.00003 -0.00003 2.27550 R17 2.62875 0.00000 -0.00000 0.00001 0.00001 2.62876 R18 2.04685 -0.00000 0.00000 -0.00001 -0.00001 2.04684 R19 2.62857 -0.00001 0.00000 -0.00004 -0.00004 2.62853 R20 2.04710 0.00000 -0.00000 0.00001 0.00001 2.04712 R21 2.62585 0.00001 -0.00000 0.00004 0.00004 2.62588 R22 2.04683 -0.00000 0.00000 -0.00001 -0.00001 2.04683 R23 2.04451 -0.00000 0.00000 -0.00001 -0.00001 2.04450 A1 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A2 2.09245 0.00001 -0.00001 0.00008 0.00007 2.09252 A3 2.10440 -0.00001 0.00001 -0.00008 -0.00007 2.10434 A4 2.09017 0.00003 -0.00000 0.00003 0.00003 2.09020 A5 2.10458 -0.00000 0.00000 -0.00002 -0.00002 2.10456 A6 2.08836 -0.00002 -0.00000 -0.00001 -0.00002 2.08835 A7 2.15453 -0.00002 -0.00000 -0.00002 -0.00002 2.15452 A8 2.15579 0.00004 -0.00000 0.00008 0.00007 2.15586 A9 1.97233 -0.00001 0.00000 -0.00004 -0.00004 1.97229 A10 2.18256 0.00000 -0.00000 0.00001 0.00001 2.18258 A11 1.88527 0.00001 0.00000 0.00003 0.00003 1.88530 A12 2.21535 -0.00001 -0.00000 -0.00004 -0.00004 2.21531 A13 1.84077 0.00000 -0.00001 0.00004 0.00003 1.84080 A14 1.89376 -0.00000 0.00000 -0.00005 -0.00004 1.89371 A15 1.89100 -0.00000 0.00000 0.00003 0.00003 1.89103 A16 1.98348 -0.00003 -0.00001 0.00002 0.00001 1.98349 A17 1.98292 0.00003 -0.00000 0.00005 0.00004 1.98297 A18 1.86867 -0.00000 0.00001 -0.00009 -0.00007 1.86860 A19 1.84069 0.00000 0.00001 -0.00002 -0.00001 1.84067 A20 1.98272 -0.00003 -0.00000 0.00009 0.00009 1.98281 A21 1.98361 0.00003 -0.00002 0.00001 -0.00000 1.98361 A22 1.89131 -0.00000 0.00001 -0.00001 0.00000 1.89131 A23 1.89373 -0.00000 0.00000 -0.00010 -0.00010 1.89363 A24 1.86856 0.00000 0.00000 0.00001 0.00002 1.86858 A25 1.88550 -0.00000 0.00000 0.00000 0.00000 1.88550 A26 2.18243 0.00002 -0.00001 0.00007 0.00006 2.18250 A27 2.21525 -0.00002 0.00001 -0.00007 -0.00007 2.21518 A28 2.09840 0.00000 0.00000 0.00001 0.00001 2.09841 A29 2.08716 -0.00000 -0.00000 -0.00001 -0.00001 2.08716 A30 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09762 A31 2.09237 0.00000 -0.00000 0.00000 0.00000 2.09237 A32 2.09541 -0.00000 0.00001 -0.00005 -0.00004 2.09536 A33 2.09541 0.00000 -0.00001 0.00005 0.00004 2.09545 A34 2.09820 -0.00000 0.00000 -0.00001 -0.00001 2.09819 A35 2.09765 0.00000 -0.00001 0.00008 0.00007 2.09772 A36 2.08733 -0.00000 0.00001 -0.00006 -0.00006 2.08728 A37 2.08652 0.00000 -0.00000 0.00002 0.00002 2.08654 A38 2.09197 -0.00000 0.00000 0.00000 0.00001 2.09198 A39 2.10464 -0.00000 -0.00000 -0.00002 -0.00002 2.10462 D1 3.13697 0.00013 -0.00005 0.00012 0.00008 3.13705 D2 0.00849 -0.00012 0.00001 -0.00010 -0.00009 0.00840 D3 -0.01795 0.00015 -0.00005 0.00023 0.00017 -0.01778 D4 3.13675 -0.00010 0.00000 -0.00000 0.00000 3.13676 D5 -0.00909 0.00005 -0.00000 0.00003 0.00002 -0.00907 D6 3.13527 0.00003 0.00000 -0.00002 -0.00002 3.13525 D7 -3.13726 0.00003 0.00000 -0.00008 -0.00008 -3.13734 D8 0.00710 0.00001 0.00001 -0.00013 -0.00012 0.00698 D9 -2.09439 -0.00067 0.00000 0.00000 -0.00000 -2.09439 D10 1.00971 -0.00039 -0.00010 0.00057 0.00046 1.01018 D11 1.03421 -0.00042 -0.00006 0.00022 0.00017 1.03438 D12 -2.14487 -0.00014 -0.00016 0.00079 0.00063 -2.14424 D13 -0.00164 0.00012 -0.00001 0.00012 0.00011 -0.00153 D14 3.12898 0.00010 -0.00002 0.00019 0.00016 3.12915 D15 -3.13014 -0.00013 0.00005 -0.00010 -0.00006 -3.13019 D16 0.00049 -0.00015 0.00003 -0.00004 -0.00001 0.00048 D17 -0.02214 0.00016 -0.00007 0.00019 0.00011 -0.02203 D18 3.12078 0.00014 -0.00006 0.00020 0.00014 3.12092 D19 -3.12978 -0.00009 0.00002 -0.00033 -0.00031 -3.13009 D20 0.01314 -0.00011 0.00003 -0.00032 -0.00028 0.01286 D21 -3.12766 -0.00014 0.00009 0.00002 0.00011 -3.12756 D22 0.01404 -0.00016 0.00008 0.00002 0.00010 0.01414 D23 -0.02005 0.00011 -0.00001 0.00053 0.00053 -0.01952 D24 3.12165 0.00010 -0.00001 0.00053 0.00053 3.12218 D25 -0.00075 0.00006 -0.00005 -0.00003 -0.00008 -0.00083 D26 2.13036 0.00003 -0.00006 -0.00001 -0.00007 2.13029 D27 -2.12972 0.00002 -0.00004 -0.00013 -0.00017 -2.12988 D28 -3.14098 0.00005 -0.00003 -0.00002 -0.00005 -3.14103 D29 -1.00987 0.00001 -0.00004 0.00000 -0.00004 -1.00992 D30 1.01323 0.00001 -0.00003 -0.00011 -0.00014 1.01310 D31 -0.01043 -0.00000 0.00004 0.00033 0.00037 -0.01006 D32 2.05828 -0.00002 0.00006 0.00036 0.00042 2.05870 D33 -2.08261 -0.00001 0.00005 0.00046 0.00051 -2.08210 D34 -2.08262 0.00002 0.00005 0.00035 0.00040 -2.08222 D35 -0.01390 -0.00000 0.00006 0.00038 0.00044 -0.01346 D36 2.12839 0.00000 0.00005 0.00048 0.00053 2.12893 D37 2.05807 0.00002 0.00004 0.00042 0.00045 2.05852 D38 -2.15641 0.00000 0.00005 0.00045 0.00050 -2.15591 D39 -0.01411 0.00000 0.00004 0.00055 0.00059 -0.01352 D40 0.01826 -0.00006 -0.00002 -0.00052 -0.00054 0.01771 D41 -3.12345 -0.00005 -0.00002 -0.00052 -0.00054 -3.12399 D42 -2.11059 -0.00003 -0.00003 -0.00061 -0.00064 -2.11124 D43 1.03089 -0.00001 -0.00003 -0.00061 -0.00064 1.03024 D44 2.14946 -0.00002 -0.00004 -0.00057 -0.00061 2.14885 D45 -0.99225 -0.00001 -0.00004 -0.00057 -0.00061 -0.99285 D46 0.00289 0.00002 -0.00000 0.00003 0.00003 0.00292 D47 -3.13779 -0.00001 0.00001 -0.00003 -0.00002 -3.13781 D48 -3.14149 0.00004 -0.00001 0.00008 0.00007 -3.14142 D49 0.00102 0.00001 0.00000 0.00002 0.00002 0.00104 D50 0.00403 -0.00002 0.00001 -0.00001 -0.00001 0.00402 D51 -3.13828 -0.00004 0.00001 -0.00002 -0.00002 -3.13830 D52 -3.13848 0.00001 -0.00001 0.00005 0.00004 -3.13844 D53 0.00239 -0.00001 -0.00001 0.00003 0.00003 0.00242 D54 -0.00464 -0.00005 0.00000 -0.00007 -0.00006 -0.00470 D55 -3.13519 -0.00003 0.00002 -0.00013 -0.00011 -3.13530 D56 3.13767 -0.00003 0.00000 -0.00005 -0.00005 3.13761 D57 0.00712 -0.00002 0.00001 -0.00012 -0.00010 0.00702 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.995592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3909 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0819 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4317 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3907 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4042 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4038 -DE/DX = 0.0 ! ! R8 R(4,5) 1.204 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5208 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5306 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5207 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2042 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5336 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.8885 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.5734 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7578 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.5835 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6545 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.4457 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5174 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.0064 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.0517 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.0182 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.9301 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4684 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.5043 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3462 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6453 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6132 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0669 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4636 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6017 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6528 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.364 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.5028 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0607 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.0312 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.0443 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.9245 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.2297 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.5857 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1844 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.884 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0579 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0582 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2181 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1865 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.5954 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5488 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.861 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.5872 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.7351 -DE/DX = 0.0001 ! ! D2 D(14,1,2,17) 0.4864 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -1.0286 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) 179.7228 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.5209 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.6378 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.7519 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.4068 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -119.9999 -DE/DX = -0.0007 ! ! D10 D(1,2,3,8) 57.8523 -DE/DX = -0.0004 ! ! D11 D(17,2,3,4) 59.2558 -DE/DX = -0.0004 ! ! D12 D(17,2,3,8) -122.892 -DE/DX = -0.0001 ! ! D13 D(1,2,17,16) -0.0942 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.2775 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.3436 -DE/DX = -0.0001 ! ! D16 D(3,2,17,18) 0.0281 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) -1.2684 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.8075 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) -179.3231 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 0.7528 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.2019 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) 0.8044 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.1489 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.8575 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.0428 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 122.0607 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.0238 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.9651 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.8616 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.054 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.5977 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 117.9309 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.3245 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.3253 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.7967 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 121.948 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 117.9184 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.5529 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.8083 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 1.0461 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -178.9604 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -120.9282 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 59.0654 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 123.1549 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -56.8515 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1655 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.7819 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9941 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0585 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.2308 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8103 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8219 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1371 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.2658 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.6329 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.775 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.4079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01722075 RMS(Int)= 0.00737274 Iteration 2 RMS(Cart)= 0.00015522 RMS(Int)= 0.00737205 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00737205 Iteration 1 RMS(Cart)= 0.01015038 RMS(Int)= 0.00434775 Iteration 2 RMS(Cart)= 0.00598495 RMS(Int)= 0.00484499 Iteration 3 RMS(Cart)= 0.00352888 RMS(Int)= 0.00551887 Iteration 4 RMS(Cart)= 0.00208072 RMS(Int)= 0.00600565 Iteration 5 RMS(Cart)= 0.00122685 RMS(Int)= 0.00631622 Iteration 6 RMS(Cart)= 0.00072339 RMS(Int)= 0.00650626 Iteration 7 RMS(Cart)= 0.00042653 RMS(Int)= 0.00662050 Iteration 8 RMS(Cart)= 0.00025150 RMS(Int)= 0.00668857 Iteration 9 RMS(Cart)= 0.00014829 RMS(Int)= 0.00672895 Iteration 10 RMS(Cart)= 0.00008744 RMS(Int)= 0.00675284 Iteration 11 RMS(Cart)= 0.00005156 RMS(Int)= 0.00676696 Iteration 12 RMS(Cart)= 0.00003040 RMS(Int)= 0.00677529 Iteration 13 RMS(Cart)= 0.00001792 RMS(Int)= 0.00678021 Iteration 14 RMS(Cart)= 0.00001057 RMS(Int)= 0.00678311 Iteration 15 RMS(Cart)= 0.00000623 RMS(Int)= 0.00678482 Iteration 16 RMS(Cart)= 0.00000367 RMS(Int)= 0.00678583 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.00678642 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00678677 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00678698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866613 -1.050471 1.541327 2 6 0 0.026624 -0.001874 1.346811 3 7 0 1.270768 0.012505 2.055156 4 6 0 1.597240 0.973195 3.026328 5 8 0 0.901755 1.905572 3.337427 6 6 0 2.964639 0.624803 3.593174 7 6 0 3.396736 -0.648622 2.862661 8 6 0 2.251735 -0.982856 1.919343 9 8 0 2.179506 -1.927585 1.176146 10 1 0 4.306099 -0.531860 2.271391 11 1 0 3.555223 -1.497357 3.529329 12 1 0 3.631379 1.473654 3.434824 13 1 0 2.865943 0.492087 4.671484 14 6 0 -2.085846 -1.045011 0.874893 15 6 0 -2.419543 0.011525 0.033928 16 6 0 -1.529853 1.066478 -0.139596 17 6 0 -0.305273 1.063916 0.517122 18 1 0 0.386727 1.886493 0.394244 19 1 0 -1.788104 1.896003 -0.786441 20 1 0 -3.372801 0.015212 -0.480682 21 1 0 -2.777226 -1.866517 1.017976 22 1 0 -0.601912 -1.869290 2.197072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391137 0.000000 3 N 2.441790 1.431731 0.000000 4 C 3.517246 2.497673 1.404522 0.000000 5 O 3.884751 2.892534 2.316051 1.204081 0.000000 6 C 4.657801 3.751106 2.368460 1.520681 2.441570 7 C 4.481467 3.751498 2.368310 2.428016 3.601977 8 C 3.141903 2.498246 1.404095 2.340921 3.489473 9 O 3.190850 2.893508 2.315689 3.489517 4.582235 10 H 5.249657 4.410174 3.091330 3.189519 4.320540 11 H 4.868726 4.410313 3.109920 3.192230 4.319449 12 H 5.494403 4.419416 3.100149 2.134256 2.765300 13 H 5.109730 4.399907 3.101573 2.132513 2.763275 14 C 1.389494 2.402784 3.711903 4.718787 4.867831 15 C 2.410743 2.776252 4.207584 5.100374 5.052875 16 C 2.783319 2.402791 3.710967 4.450898 4.325099 17 C 2.415518 1.390844 2.440270 3.150222 3.181104 18 H 3.392995 2.145457 2.655558 3.037650 2.987966 19 H 3.866440 3.383185 4.580277 5.181634 4.923588 20 H 3.391928 3.859548 5.290861 6.157772 6.035167 21 H 2.142492 3.383283 4.581782 5.588684 5.757031 22 H 1.081912 2.145984 2.658614 3.688314 4.220310 6 7 8 9 10 6 C 0.000000 7 C 1.530349 0.000000 8 C 2.427861 1.520720 0.000000 9 O 3.601825 2.441666 1.204190 0.000000 10 H 2.210089 1.090951 2.132545 2.769478 0.000000 11 H 2.203730 1.090832 2.134444 2.759559 1.754539 12 H 1.090947 2.210539 3.199147 4.333358 2.414728 13 H 1.090921 2.203361 3.182294 4.306205 2.980430 14 C 5.973670 5.845259 4.461989 4.366110 6.562811 15 C 6.483345 6.501279 5.134629 5.120162 7.108851 16 C 5.859105 6.018837 4.768585 4.945194 6.513515 17 C 4.510791 4.705232 3.562834 3.944302 5.185433 18 H 4.297748 4.645432 3.746644 4.286329 4.973287 19 H 6.586770 6.831810 5.650609 5.849231 7.237690 20 H 7.558508 7.579264 6.196100 6.111272 8.175493 21 H 6.768112 6.557739 5.184956 4.959631 7.316137 22 H 4.570546 4.233466 3.001033 2.963440 5.087516 11 12 13 14 15 11 H 0.000000 12 H 2.973489 0.000000 13 H 2.395310 1.754621 0.000000 14 C 6.250784 6.751562 6.426274 0.000000 15 C 7.084658 7.093488 7.047995 1.390987 0.000000 16 C 6.774383 6.291311 6.542129 2.407634 1.390893 17 C 5.526024 4.917123 5.257597 2.783166 2.410630 18 H 5.596299 4.465795 5.136698 3.865017 3.394184 19 H 7.661064 6.882460 7.308905 3.390906 2.150111 20 H 8.146506 8.155782 8.105193 2.148932 1.083299 21 H 6.822250 7.620244 7.124360 1.083213 2.150193 22 H 4.381212 5.534263 4.870815 2.151663 3.394178 16 17 18 19 20 16 C 0.000000 17 C 1.389562 0.000000 18 H 2.151904 1.081942 0.000000 19 H 1.083149 2.142530 2.474671 0.000000 20 H 2.148943 3.391919 4.289666 2.478331 0.000000 21 H 3.390925 3.866373 4.948204 4.288454 2.478223 22 H 3.865208 3.393217 4.281764 4.948316 4.289468 21 22 21 H 0.000000 22 H 2.474321 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191556 0.5947305 0.4892905 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2819961557 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.26D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005428 0.026571 -0.010244 Rot= 0.999980 -0.005317 -0.000101 -0.003386 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893192770 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000963786 -0.000710554 -0.001640925 2 6 -0.002174233 0.002702897 0.002479333 3 7 0.000672860 -0.002191197 0.001177293 4 6 -0.000106575 0.001310733 -0.000946454 5 8 0.000020932 -0.000278174 -0.000078755 6 6 -0.000036608 -0.000096247 0.000132079 7 6 -0.000051719 -0.000166790 0.000129793 8 6 -0.000022951 0.000091562 -0.000678905 9 8 -0.000229456 0.000066121 0.000081324 10 1 -0.000017859 0.000289407 0.000120617 11 1 0.000059381 -0.000187969 -0.000260722 12 1 0.000111700 -0.000219629 -0.000161156 13 1 -0.000104536 0.000303801 -0.000006954 14 6 0.000028138 -0.000244754 0.000046161 15 6 0.000046700 0.000163675 0.000114273 16 6 -0.000052716 0.000050853 -0.000165164 17 6 0.000596128 -0.000803805 -0.000409799 18 1 0.000201182 -0.000003338 -0.000046707 19 1 -0.000028112 -0.000002426 0.000024060 20 1 0.000031725 -0.000011671 -0.000019264 21 1 0.000006261 0.000047732 0.000011137 22 1 0.000085971 -0.000110227 0.000098735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702897 RMS 0.000718207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378142 RMS 0.000272801 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00500 0.00840 0.01751 0.01848 Eigenvalues --- 0.01914 0.02158 0.02224 0.02252 0.02279 Eigenvalues --- 0.02604 0.02765 0.02787 0.03528 0.03608 Eigenvalues --- 0.04745 0.05019 0.05489 0.07644 0.08549 Eigenvalues --- 0.08980 0.10354 0.12757 0.14706 0.14854 Eigenvalues --- 0.15424 0.15955 0.18812 0.19808 0.20866 Eigenvalues --- 0.21564 0.22024 0.23945 0.24854 0.25886 Eigenvalues --- 0.27548 0.28244 0.29972 0.31586 0.34415 Eigenvalues --- 0.34654 0.34694 0.34760 0.35244 0.35571 Eigenvalues --- 0.35612 0.35694 0.35950 0.36279 0.40253 Eigenvalues --- 0.42651 0.43174 0.44740 0.46888 0.47240 Eigenvalues --- 0.48375 0.51084 0.94952 0.993211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27352302D-04 EMin= 6.15158696D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02287659 RMS(Int)= 0.00018205 Iteration 2 RMS(Cart)= 0.00031142 RMS(Int)= 0.00003368 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003368 Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000224 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62887 -0.00030 0.00000 -0.00149 -0.00147 2.62739 R2 2.62576 -0.00008 0.00000 0.00023 0.00023 2.62600 R3 2.04452 0.00016 0.00000 0.00061 0.00061 2.04513 R4 2.70558 0.00000 0.00000 0.00103 0.00103 2.70661 R5 2.62831 -0.00050 0.00000 -0.00131 -0.00130 2.62702 R6 2.65416 -0.00027 0.00000 -0.00163 -0.00162 2.65254 R7 2.65336 -0.00043 0.00000 -0.00160 -0.00159 2.65177 R8 2.27538 -0.00025 0.00000 -0.00026 -0.00026 2.27513 R9 2.87367 0.00007 0.00000 0.00052 0.00052 2.87419 R10 2.89194 0.00027 0.00000 0.00085 0.00084 2.89278 R11 2.06159 -0.00008 0.00000 -0.00005 -0.00005 2.06154 R12 2.06154 -0.00003 0.00000 -0.00013 -0.00013 2.06141 R13 2.87375 0.00001 0.00000 0.00110 0.00110 2.87484 R14 2.06160 -0.00005 0.00000 -0.00018 -0.00018 2.06142 R15 2.06137 -0.00000 0.00000 -0.00003 -0.00003 2.06135 R16 2.27559 -0.00009 0.00000 -0.00033 -0.00033 2.27526 R17 2.62858 0.00014 0.00000 0.00038 0.00036 2.62895 R18 2.04698 -0.00004 0.00000 -0.00023 -0.00023 2.04674 R19 2.62841 0.00001 0.00000 -0.00006 -0.00007 2.62834 R20 2.04714 -0.00002 0.00000 0.00005 0.00005 2.04719 R21 2.62589 0.00005 0.00000 0.00038 0.00037 2.62627 R22 2.04686 -0.00001 0.00000 -0.00009 -0.00009 2.04677 R23 2.04457 0.00013 0.00000 0.00055 0.00055 2.04512 A1 2.08678 -0.00007 0.00000 -0.00057 -0.00055 2.08622 A2 2.09223 -0.00001 0.00000 -0.00015 -0.00016 2.09207 A3 2.10407 0.00008 0.00000 0.00079 0.00077 2.10484 A4 2.09019 0.00006 0.00000 0.00023 0.00004 2.09023 A5 2.10342 0.00032 0.00000 0.00189 0.00175 2.10517 A6 2.08840 -0.00033 0.00000 -0.00057 -0.00076 2.08765 A7 2.15431 -0.00035 0.00000 -0.00134 -0.00147 2.15284 A8 2.15572 -0.00026 0.00000 -0.00040 -0.00052 2.15520 A9 1.97075 0.00065 0.00000 0.00351 0.00343 1.97418 A10 2.18223 0.00006 0.00000 -0.00028 -0.00029 2.18194 A11 1.88605 -0.00039 0.00000 -0.00166 -0.00164 1.88440 A12 2.21490 0.00033 0.00000 0.00195 0.00194 2.21684 A13 1.84065 0.00005 0.00000 0.00024 0.00023 1.84088 A14 1.89356 0.00012 0.00000 0.00005 0.00005 1.89361 A15 1.89122 -0.00018 0.00000 0.00029 0.00028 1.89151 A16 1.98844 -0.00032 0.00000 -0.00499 -0.00498 1.98346 A17 1.97811 0.00032 0.00000 0.00480 0.00480 1.98291 A18 1.86860 0.00000 0.00000 -0.00033 -0.00033 1.86827 A19 1.84045 -0.00002 0.00000 0.00019 0.00018 1.84063 A20 1.98778 -0.00032 0.00000 -0.00475 -0.00474 1.98304 A21 1.97874 0.00034 0.00000 0.00458 0.00458 1.98332 A22 1.89119 0.00016 0.00000 0.00051 0.00051 1.89170 A23 1.89388 -0.00015 0.00000 -0.00079 -0.00079 1.89309 A24 1.86858 -0.00001 0.00000 0.00024 0.00025 1.86883 A25 1.88623 -0.00028 0.00000 -0.00181 -0.00180 1.88443 A26 2.18211 -0.00009 0.00000 0.00005 0.00004 2.18216 A27 2.21484 0.00037 0.00000 0.00177 0.00177 2.21660 A28 2.09839 -0.00012 0.00000 -0.00071 -0.00071 2.09768 A29 2.08716 0.00007 0.00000 0.00072 0.00072 2.08789 A30 2.09762 0.00005 0.00000 -0.00001 -0.00001 2.09761 A31 2.09218 0.00007 0.00000 0.00107 0.00104 2.09322 A32 2.09542 -0.00003 0.00000 -0.00072 -0.00071 2.09471 A33 2.09558 -0.00004 0.00000 -0.00033 -0.00032 2.09525 A34 2.09827 -0.00014 0.00000 -0.00098 -0.00099 2.09727 A35 2.09771 0.00005 0.00000 0.00038 0.00038 2.09809 A36 2.08721 0.00009 0.00000 0.00061 0.00061 2.08782 A37 2.08707 -0.00005 0.00000 -0.00034 -0.00032 2.08675 A38 2.09176 -0.00008 0.00000 -0.00074 -0.00075 2.09102 A39 2.10433 0.00013 0.00000 0.00108 0.00106 2.10539 D1 3.11627 0.00052 0.00000 0.01752 0.01754 3.13381 D2 0.02681 -0.00053 0.00000 -0.01683 -0.01685 0.00996 D3 -0.04102 0.00060 0.00000 0.02221 0.02222 -0.01880 D4 -3.13048 -0.00044 0.00000 -0.01214 -0.01216 3.14054 D5 -0.01637 0.00019 0.00000 0.00645 0.00645 -0.00993 D6 3.13035 0.00016 0.00000 0.00450 0.00450 3.13484 D7 3.14103 0.00011 0.00000 0.00174 0.00174 -3.14042 D8 0.00456 0.00007 0.00000 -0.00022 -0.00022 0.00434 D9 -1.98968 -0.00138 0.00000 0.00000 0.00001 -1.98967 D10 1.07194 -0.00067 0.00000 0.02934 0.02932 1.10126 D11 1.10023 -0.00032 0.00000 0.03413 0.03412 1.13435 D12 -2.12134 0.00038 0.00000 0.06347 0.06343 -2.05791 D13 -0.01994 0.00053 0.00000 0.01713 0.01715 -0.00280 D14 3.11321 0.00050 0.00000 0.01693 0.01694 3.13015 D15 -3.10945 -0.00053 0.00000 -0.01721 -0.01721 -3.12666 D16 0.02370 -0.00056 0.00000 -0.01741 -0.01742 0.00628 D17 -0.04656 0.00032 0.00000 0.01662 0.01662 -0.02994 D18 3.09879 0.00029 0.00000 0.01518 0.01519 3.11398 D19 -3.11578 -0.00028 0.00000 -0.00980 -0.00982 -3.12559 D20 0.02957 -0.00032 0.00000 -0.01123 -0.01125 0.01832 D21 -3.10539 -0.00028 0.00000 -0.01325 -0.01328 -3.11867 D22 0.03871 -0.00033 0.00000 -0.01585 -0.01587 0.02285 D23 -0.03624 0.00032 0.00000 0.01314 0.01316 -0.02308 D24 3.10786 0.00027 0.00000 0.01055 0.01057 3.11843 D25 -0.01042 0.00019 0.00000 0.00462 0.00461 -0.00581 D26 2.12639 -0.00009 0.00000 -0.00113 -0.00113 2.12526 D27 -2.13376 -0.00012 0.00000 -0.00134 -0.00134 -2.13510 D28 3.13502 0.00015 0.00000 0.00315 0.00314 3.13817 D29 -1.01136 -0.00013 0.00000 -0.00259 -0.00260 -1.01395 D30 1.01168 -0.00015 0.00000 -0.00280 -0.00280 1.00888 D31 -0.01006 0.00001 0.00000 0.00287 0.00287 -0.00719 D32 2.06116 0.00001 0.00000 0.00097 0.00097 2.06214 D33 -2.07957 0.00002 0.00000 0.00119 0.00119 -2.07837 D34 -2.08469 -0.00000 0.00000 0.00544 0.00544 -2.07925 D35 -0.01347 0.00000 0.00000 0.00355 0.00354 -0.00993 D36 2.12899 0.00001 0.00000 0.00377 0.00376 2.13275 D37 2.05599 -0.00001 0.00000 0.00601 0.00601 2.06200 D38 -2.15597 -0.00001 0.00000 0.00411 0.00411 -2.15186 D39 -0.01352 0.00000 0.00000 0.00433 0.00433 -0.00919 D40 0.02731 -0.00020 0.00000 -0.00945 -0.00944 0.01787 D41 -3.11685 -0.00015 0.00000 -0.00680 -0.00679 -3.12364 D42 -2.10732 0.00011 0.00000 -0.00421 -0.00421 -2.11153 D43 1.03170 0.00016 0.00000 -0.00156 -0.00156 1.03015 D44 2.15270 0.00011 0.00000 -0.00435 -0.00435 2.14835 D45 -0.99146 0.00016 0.00000 -0.00170 -0.00170 -0.99316 D46 -0.00075 0.00014 0.00000 0.00353 0.00353 0.00278 D47 -3.13660 -0.00004 0.00000 -0.00100 -0.00100 -3.13760 D48 3.13569 0.00018 0.00000 0.00550 0.00549 3.14118 D49 -0.00016 -0.00000 0.00000 0.00096 0.00096 0.00080 D50 0.00769 -0.00014 0.00000 -0.00323 -0.00323 0.00446 D51 -3.13223 -0.00019 0.00000 -0.00553 -0.00553 -3.13776 D52 -3.13965 0.00004 0.00000 0.00130 0.00130 -3.13835 D53 0.00362 -0.00001 0.00000 -0.00100 -0.00100 0.00263 D54 0.00259 -0.00019 0.00000 -0.00704 -0.00704 -0.00444 D55 -3.13049 -0.00016 0.00000 -0.00683 -0.00682 -3.13731 D56 -3.14067 -0.00014 0.00000 -0.00476 -0.00475 3.13776 D57 0.00943 -0.00011 0.00000 -0.00454 -0.00454 0.00489 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.076978 0.001800 NO RMS Displacement 0.022873 0.001200 NO Predicted change in Energy=-6.441803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883552 -1.042792 1.562715 2 6 0 0.012738 0.002716 1.371219 3 7 0 1.258912 0.009182 2.077213 4 6 0 1.589038 0.964505 3.051201 5 8 0 0.889251 1.888019 3.378162 6 6 0 2.965994 0.620578 3.598020 7 6 0 3.400535 -0.640405 2.846739 8 6 0 2.249099 -0.970793 1.908980 9 8 0 2.177863 -1.901873 1.148936 10 1 0 4.302790 -0.503949 2.249008 11 1 0 3.573856 -1.498959 3.496916 12 1 0 3.625400 1.474671 3.437342 13 1 0 2.882351 0.479646 4.676489 14 6 0 -2.095238 -1.039526 0.882389 15 6 0 -2.413331 0.008911 0.025084 16 6 0 -1.515022 1.055453 -0.154557 17 6 0 -0.297867 1.053937 0.516237 18 1 0 0.405015 1.866327 0.385069 19 1 0 -1.759560 1.875764 -0.818185 20 1 0 -3.360307 0.010500 -0.501062 21 1 0 -2.791903 -1.856369 1.025599 22 1 0 -0.628859 -1.855541 2.230402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390357 0.000000 3 N 2.441620 1.432277 0.000000 4 C 3.515470 2.496417 1.403666 0.000000 5 O 3.876639 2.889716 2.314983 1.203945 0.000000 6 C 4.661360 3.749949 2.366599 1.520956 2.442868 7 C 4.490438 3.750724 2.366576 2.428799 3.603038 8 C 3.152552 2.497641 1.403254 2.342163 3.490055 9 O 3.206477 2.892168 2.314800 3.490193 4.581839 10 H 5.259230 4.408148 3.091604 3.188154 4.318420 11 H 4.880339 4.410802 3.106286 3.194811 4.323520 12 H 5.493860 4.414390 3.098044 2.134513 2.767828 13 H 5.118148 4.403062 3.100505 2.132911 2.764348 14 C 1.389617 2.401830 3.711834 4.721628 4.868940 15 C 2.410521 2.774515 4.206733 5.107788 5.067665 16 C 2.783956 2.402145 3.710820 4.463221 4.353596 17 C 2.415454 1.390157 2.439615 3.161400 3.208668 18 H 3.392673 2.144626 2.653578 3.053433 3.032088 19 H 3.867046 3.382727 4.580243 5.197658 4.962426 20 H 3.391595 3.857841 5.290056 6.166418 6.052454 21 H 2.142943 3.382553 4.582060 5.590442 5.753772 22 H 1.082236 2.145451 2.657882 3.680412 4.199554 6 7 8 9 10 6 C 0.000000 7 C 1.530793 0.000000 8 C 2.428838 1.521300 0.000000 9 O 3.603044 2.443105 1.204015 0.000000 10 H 2.207129 1.090857 2.133357 2.771221 0.000000 11 H 2.207296 1.090818 2.134358 2.761185 1.754613 12 H 1.090921 2.207470 3.195370 4.328189 2.405397 13 H 1.090850 2.207037 3.188085 4.314112 2.979558 14 C 5.978851 5.849913 4.464512 4.367388 6.564241 15 C 6.486690 6.494951 5.123196 5.098353 7.093318 16 C 5.860926 6.003867 4.746837 4.907369 6.485045 17 C 4.509765 4.688306 3.539251 3.907220 5.157088 18 H 4.293432 4.616998 3.711091 4.233889 4.927995 19 H 6.588567 6.810973 5.622246 5.800294 7.198805 20 H 7.562854 7.572347 6.183581 6.086953 8.157856 21 H 6.775397 6.568212 5.193872 4.971505 7.325329 22 H 4.574332 4.253521 3.027991 3.008222 5.113542 11 12 13 14 15 11 H 0.000000 12 H 2.974674 0.000000 13 H 2.405088 1.754332 0.000000 14 C 6.259828 6.750901 6.440456 0.000000 15 C 7.083340 7.089304 7.064093 1.391178 0.000000 16 C 6.764241 6.285016 6.558007 2.408494 1.390856 17 C 5.512891 4.909369 5.267950 2.783379 2.410083 18 H 5.572279 4.454284 5.145519 3.865563 3.394504 19 H 7.645533 6.875186 7.327205 3.391688 2.150270 20 H 8.145239 8.151989 8.123910 2.148696 1.083326 21 H 6.837985 7.621950 7.140247 1.083090 2.150260 22 H 4.403864 5.535859 4.874940 2.152507 3.394694 16 17 18 19 20 16 C 0.000000 17 C 1.389760 0.000000 18 H 2.152964 1.082232 0.000000 19 H 1.083103 2.143041 2.476549 0.000000 20 H 2.148736 3.391489 4.290335 2.478340 0.000000 21 H 3.391445 3.866465 4.948639 4.288833 2.477696 22 H 3.866161 3.393078 4.280940 4.949243 4.289967 21 22 21 H 0.000000 22 H 2.475947 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191293 0.5932920 0.4908552 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2762829724 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004886 0.017298 0.007851 Rot= 0.999994 -0.003013 0.000065 -0.001449 Ang= -0.38 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893259032 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280152 -0.000483887 -0.000699303 2 6 -0.000322537 0.001071613 0.000632243 3 7 -0.000399128 -0.001144066 0.000755659 4 6 0.000314225 0.000591484 -0.000688247 5 8 -0.000015664 -0.000025018 0.000011591 6 6 0.000059031 0.000062229 0.000078959 7 6 -0.000072660 -0.000079178 -0.000117774 8 6 0.000077942 0.000095860 0.000088655 9 8 -0.000058524 -0.000055966 -0.000037498 10 1 0.000025308 0.000006784 0.000008439 11 1 0.000022589 0.000010348 -0.000003525 12 1 -0.000004849 -0.000026078 -0.000019320 13 1 -0.000018114 -0.000004499 -0.000013863 14 6 0.000095248 0.000042228 -0.000002841 15 6 -0.000091866 -0.000095224 0.000015427 16 6 0.000171452 0.000036146 0.000045152 17 6 -0.000070350 -0.000013575 -0.000059752 18 1 0.000000746 0.000006965 0.000023315 19 1 -0.000026713 -0.000014588 -0.000022491 20 1 0.000020860 0.000019103 0.000005392 21 1 -0.000021769 -0.000009589 0.000010163 22 1 0.000034621 0.000008907 -0.000010383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144066 RMS 0.000290358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862159 RMS 0.000126245 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 42 out of 61 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= -6.63D-05 DEPred=-6.44D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.8719D+00 3.1040D-01 Trust test= 1.03D+00 RLast= 1.03D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00503 0.00789 0.01752 0.01872 Eigenvalues --- 0.01905 0.02157 0.02227 0.02253 0.02278 Eigenvalues --- 0.02602 0.02764 0.02786 0.03533 0.03611 Eigenvalues --- 0.04746 0.05019 0.05489 0.07642 0.08548 Eigenvalues --- 0.08984 0.10350 0.12735 0.14712 0.14852 Eigenvalues --- 0.15425 0.15955 0.18857 0.19848 0.20869 Eigenvalues --- 0.21575 0.22031 0.23953 0.24869 0.25906 Eigenvalues --- 0.27492 0.28238 0.30018 0.31591 0.34417 Eigenvalues --- 0.34655 0.34695 0.34759 0.35249 0.35570 Eigenvalues --- 0.35612 0.35695 0.35952 0.36279 0.40243 Eigenvalues --- 0.42662 0.43184 0.44803 0.46894 0.47222 Eigenvalues --- 0.48375 0.51189 0.94955 0.993341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04268209D-06 EMin= 6.15164498D-04 Quartic linear search produced a step of 0.04545. Iteration 1 RMS(Cart)= 0.00315726 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62739 0.00002 -0.00007 0.00006 -0.00001 2.62739 R2 2.62600 -0.00007 0.00001 -0.00013 -0.00012 2.62587 R3 2.04513 -0.00000 0.00003 -0.00004 -0.00001 2.04512 R4 2.70661 -0.00003 0.00005 -0.00012 -0.00007 2.70654 R5 2.62702 -0.00002 -0.00006 0.00005 -0.00001 2.62700 R6 2.65254 -0.00002 -0.00007 -0.00003 -0.00010 2.65244 R7 2.65177 -0.00004 -0.00007 -0.00003 -0.00010 2.65166 R8 2.27513 -0.00001 -0.00001 -0.00002 -0.00004 2.27509 R9 2.87419 0.00006 0.00002 0.00030 0.00032 2.87451 R10 2.89278 0.00008 0.00004 0.00026 0.00029 2.89307 R11 2.06154 -0.00002 -0.00000 -0.00009 -0.00009 2.06145 R12 2.06141 -0.00001 -0.00001 -0.00001 -0.00002 2.06139 R13 2.87484 -0.00007 0.00005 -0.00032 -0.00027 2.87457 R14 2.06142 0.00002 -0.00001 0.00010 0.00009 2.06151 R15 2.06135 -0.00001 -0.00000 -0.00007 -0.00007 2.06127 R16 2.27526 0.00007 -0.00001 0.00009 0.00008 2.27534 R17 2.62895 -0.00004 0.00002 -0.00013 -0.00012 2.62883 R18 2.04674 0.00002 -0.00001 0.00007 0.00006 2.04681 R19 2.62834 0.00008 -0.00000 0.00023 0.00023 2.62857 R20 2.04719 -0.00002 0.00000 -0.00007 -0.00006 2.04713 R21 2.62627 -0.00008 0.00002 -0.00025 -0.00024 2.62603 R22 2.04677 0.00001 -0.00000 0.00003 0.00003 2.04680 R23 2.04512 0.00000 0.00002 0.00002 0.00005 2.04517 A1 2.08622 0.00001 -0.00003 0.00006 0.00003 2.08626 A2 2.09207 -0.00004 -0.00001 -0.00034 -0.00035 2.09172 A3 2.10484 0.00003 0.00004 0.00028 0.00031 2.10515 A4 2.09023 -0.00005 0.00000 -0.00011 -0.00012 2.09011 A5 2.10517 0.00001 0.00008 -0.00000 0.00007 2.10524 A6 2.08765 0.00004 -0.00003 0.00011 0.00007 2.08771 A7 2.15284 0.00004 -0.00007 0.00019 0.00012 2.15296 A8 2.15520 -0.00008 -0.00002 -0.00021 -0.00024 2.15496 A9 1.97418 0.00005 0.00016 0.00008 0.00023 1.97440 A10 2.18194 0.00001 -0.00001 -0.00001 -0.00002 2.18192 A11 1.88440 -0.00005 -0.00007 -0.00009 -0.00017 1.88424 A12 2.21684 0.00004 0.00009 0.00010 0.00019 2.21703 A13 1.84088 -0.00001 0.00001 -0.00012 -0.00012 1.84077 A14 1.89361 0.00001 0.00000 0.00016 0.00016 1.89377 A15 1.89151 -0.00001 0.00001 -0.00022 -0.00021 1.89129 A16 1.98346 -0.00005 -0.00023 0.00026 0.00003 1.98349 A17 1.98291 0.00004 0.00022 -0.00037 -0.00015 1.98277 A18 1.86827 0.00001 -0.00001 0.00029 0.00027 1.86855 A19 1.84063 -0.00001 0.00001 0.00004 0.00005 1.84068 A20 1.98304 -0.00004 -0.00022 -0.00033 -0.00055 1.98249 A21 1.98332 0.00004 0.00021 0.00010 0.00031 1.98363 A22 1.89170 0.00002 0.00002 -0.00019 -0.00017 1.89152 A23 1.89309 0.00001 -0.00004 0.00056 0.00052 1.89361 A24 1.86883 -0.00001 0.00001 -0.00014 -0.00013 1.86870 A25 1.88443 0.00002 -0.00008 0.00004 -0.00004 1.88438 A26 2.18216 -0.00006 0.00000 -0.00019 -0.00019 2.18197 A27 2.21660 0.00004 0.00008 0.00015 0.00023 2.21684 A28 2.09768 -0.00000 -0.00003 -0.00001 -0.00004 2.09764 A29 2.08789 0.00000 0.00003 0.00002 0.00006 2.08794 A30 2.09761 -0.00000 -0.00000 -0.00001 -0.00001 2.09760 A31 2.09322 -0.00001 0.00005 -0.00007 -0.00002 2.09320 A32 2.09471 0.00003 -0.00003 0.00025 0.00022 2.09493 A33 2.09525 -0.00001 -0.00001 -0.00018 -0.00020 2.09506 A34 2.09727 0.00001 -0.00005 0.00011 0.00007 2.09734 A35 2.09809 -0.00004 0.00002 -0.00040 -0.00038 2.09771 A36 2.08782 0.00003 0.00003 0.00029 0.00032 2.08814 A37 2.08675 -0.00002 -0.00001 -0.00009 -0.00010 2.08664 A38 2.09102 -0.00000 -0.00003 -0.00008 -0.00011 2.09091 A39 2.10539 0.00002 0.00005 0.00016 0.00021 2.10560 D1 3.13381 0.00019 0.00080 0.00047 0.00127 3.13507 D2 0.00996 -0.00015 -0.00077 0.00065 -0.00012 0.00985 D3 -0.01880 0.00020 0.00101 0.00001 0.00102 -0.01778 D4 3.14054 -0.00014 -0.00055 0.00019 -0.00036 3.14018 D5 -0.00993 0.00006 0.00029 0.00003 0.00033 -0.00960 D6 3.13484 0.00005 0.00020 0.00015 0.00036 3.13520 D7 -3.14042 0.00005 0.00008 0.00050 0.00058 -3.13985 D8 0.00434 0.00003 -0.00001 0.00062 0.00061 0.00495 D9 -1.98967 -0.00086 0.00000 0.00000 -0.00000 -1.98967 D10 1.10126 -0.00049 0.00133 0.00169 0.00302 1.10428 D11 1.13435 -0.00052 0.00155 -0.00018 0.00137 1.13572 D12 -2.05791 -0.00015 0.00288 0.00151 0.00439 -2.05351 D13 -0.00280 0.00014 0.00078 -0.00103 -0.00025 -0.00304 D14 3.13015 0.00013 0.00077 -0.00107 -0.00030 3.12985 D15 -3.12666 -0.00019 -0.00078 -0.00085 -0.00163 -3.12829 D16 0.00628 -0.00021 -0.00079 -0.00089 -0.00168 0.00460 D17 -0.02994 0.00023 0.00076 0.00236 0.00312 -0.02682 D18 3.11398 0.00021 0.00069 0.00189 0.00258 3.11656 D19 -3.12559 -0.00011 -0.00045 0.00084 0.00039 -3.12521 D20 0.01832 -0.00013 -0.00051 0.00037 -0.00015 0.01818 D21 -3.11867 -0.00021 -0.00060 -0.00397 -0.00457 -3.12324 D22 0.02285 -0.00023 -0.00072 -0.00376 -0.00449 0.01836 D23 -0.02308 0.00012 0.00060 -0.00243 -0.00183 -0.02491 D24 3.11843 0.00011 0.00048 -0.00223 -0.00174 3.11668 D25 -0.00581 0.00008 0.00021 0.00181 0.00202 -0.00379 D26 2.12526 0.00002 -0.00005 0.00213 0.00208 2.12733 D27 -2.13510 0.00003 -0.00006 0.00243 0.00237 -2.13273 D28 3.13817 0.00006 0.00014 0.00133 0.00147 3.13964 D29 -1.01395 -0.00000 -0.00012 0.00165 0.00153 -1.01242 D30 1.00888 0.00001 -0.00013 0.00195 0.00182 1.01070 D31 -0.00719 -0.00000 0.00013 -0.00311 -0.00298 -0.01017 D32 2.06214 -0.00001 0.00004 -0.00350 -0.00346 2.05868 D33 -2.07837 -0.00003 0.00005 -0.00388 -0.00382 -2.08220 D34 -2.07925 0.00002 0.00025 -0.00337 -0.00312 -2.08237 D35 -0.00993 0.00001 0.00016 -0.00376 -0.00360 -0.01352 D36 2.13275 -0.00001 0.00017 -0.00413 -0.00396 2.12879 D37 2.06200 0.00001 0.00027 -0.00367 -0.00339 2.05861 D38 -2.15186 0.00000 0.00019 -0.00406 -0.00387 -2.15574 D39 -0.00919 -0.00001 0.00020 -0.00443 -0.00424 -0.01342 D40 0.01787 -0.00007 -0.00043 0.00341 0.00298 0.02084 D41 -3.12364 -0.00005 -0.00031 0.00320 0.00289 -3.12075 D42 -2.11153 -0.00002 -0.00019 0.00388 0.00369 -2.10784 D43 1.03015 -0.00001 -0.00007 0.00367 0.00360 1.03375 D44 2.14835 -0.00003 -0.00020 0.00385 0.00365 2.15200 D45 -0.99316 -0.00001 -0.00008 0.00364 0.00356 -0.98960 D46 0.00278 0.00003 0.00016 -0.00033 -0.00017 0.00261 D47 -3.13760 -0.00001 -0.00005 -0.00006 -0.00011 -3.13771 D48 3.14118 0.00005 0.00025 -0.00045 -0.00020 3.14098 D49 0.00080 0.00001 0.00004 -0.00018 -0.00014 0.00066 D50 0.00446 -0.00004 -0.00015 -0.00005 -0.00020 0.00426 D51 -3.13776 -0.00006 -0.00025 0.00012 -0.00014 -3.13789 D52 -3.13835 0.00000 0.00006 -0.00032 -0.00026 -3.13861 D53 0.00263 -0.00001 -0.00005 -0.00015 -0.00020 0.00243 D54 -0.00444 -0.00005 -0.00032 0.00073 0.00041 -0.00404 D55 -3.13731 -0.00003 -0.00031 0.00077 0.00046 -3.13686 D56 3.13776 -0.00003 -0.00022 0.00056 0.00034 3.13811 D57 0.00489 -0.00001 -0.00021 0.00060 0.00039 0.00529 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012272 0.001800 NO RMS Displacement 0.003157 0.001200 NO Predicted change in Energy=-6.490441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885693 -1.041925 1.564803 2 6 0 0.011605 0.002707 1.373279 3 7 0 1.257382 0.008229 2.079906 4 6 0 1.588062 0.963486 3.053694 5 8 0 0.887791 1.886070 3.382172 6 6 0 2.966148 0.620182 3.598525 7 6 0 3.401561 -0.638703 2.843924 8 6 0 2.247933 -0.970967 1.909757 9 8 0 2.175227 -1.902692 1.150579 10 1 0 4.301165 -0.498257 2.243043 11 1 0 3.580350 -1.497601 3.492098 12 1 0 3.624344 1.475402 3.439224 13 1 0 2.883421 0.476480 4.676691 14 6 0 -2.096365 -1.038690 0.882807 15 6 0 -2.412306 0.008669 0.023489 16 6 0 -1.512815 1.054329 -0.156311 17 6 0 -0.296898 1.053048 0.516467 18 1 0 0.406763 1.864848 0.385617 19 1 0 -1.755984 1.873621 -0.821724 20 1 0 -3.358403 0.010438 -0.504167 21 1 0 -2.793991 -1.854709 1.026286 22 1 0 -0.632097 -1.853966 2.233757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390353 0.000000 3 N 2.441500 1.432240 0.000000 4 C 3.515385 2.496419 1.403613 0.000000 5 O 3.875722 2.889707 2.314904 1.203926 0.000000 6 C 4.662114 3.749976 2.366553 1.521125 2.443123 7 C 4.492136 3.750467 2.366379 2.428949 3.603225 8 C 3.153353 2.497401 1.403198 2.342249 3.490078 9 O 3.206514 2.891609 2.314673 3.490214 4.581726 10 H 5.259190 4.405426 3.089945 3.186657 4.316683 11 H 4.885452 4.413191 3.107730 3.196617 4.325643 12 H 5.494617 4.414616 3.098846 2.134745 2.767783 13 H 5.118165 4.402762 3.099444 2.132897 2.765006 14 C 1.389553 2.401792 3.711698 4.721913 4.868904 15 C 2.410383 2.774403 4.206597 5.108499 5.069124 16 C 2.783846 2.401961 3.710659 4.464059 4.356095 17 C 2.415492 1.390151 2.439626 3.162059 3.210869 18 H 3.392676 2.144574 2.653526 3.053941 3.034992 19 H 3.866953 3.382710 4.580340 5.199024 4.966129 20 H 3.391519 3.857696 5.289887 6.167187 6.054072 21 H 2.142947 3.382568 4.581951 5.590616 5.753185 22 H 1.082229 2.145229 2.657361 3.679597 4.197234 6 7 8 9 10 6 C 0.000000 7 C 1.530948 0.000000 8 C 2.428894 1.521159 0.000000 9 O 3.603179 2.443150 1.204056 0.000000 10 H 2.206924 1.090903 2.133142 2.772278 0.000000 11 H 2.207618 1.090780 2.134592 2.760649 1.754537 12 H 1.090871 2.207591 3.196638 4.330053 2.405051 13 H 1.090841 2.207066 3.186671 4.312247 2.980395 14 C 5.979634 5.850911 4.464542 4.366314 6.562827 15 C 6.487110 6.494228 5.122062 5.095988 7.089012 16 C 5.860750 6.001572 4.744859 4.904446 6.478410 17 C 4.509316 4.685902 3.537521 3.905112 5.150709 18 H 4.292135 4.613009 3.708740 4.231665 4.919417 19 H 6.588493 6.808011 5.619966 5.796977 7.190803 20 H 7.563321 7.571539 6.182328 6.084350 8.153215 21 H 6.776482 6.570186 5.194470 4.971004 7.325415 22 H 4.575081 4.256708 3.029725 3.009438 5.116161 11 12 13 14 15 11 H 0.000000 12 H 2.973799 0.000000 13 H 2.405404 1.754462 0.000000 14 C 6.264510 6.751476 6.441084 0.000000 15 C 7.086044 7.089407 7.065115 1.391117 0.000000 16 C 6.764877 6.284550 6.558865 2.408532 1.390977 17 C 5.513007 4.908873 5.268237 2.783460 2.410125 18 H 5.570273 4.452977 5.145358 3.865667 3.394656 19 H 7.645302 6.874749 7.328618 3.391583 2.150160 20 H 8.148043 8.152006 8.125198 2.148745 1.083293 21 H 6.843974 7.622790 7.140932 1.083123 2.150224 22 H 4.410796 5.536707 4.874194 2.152631 3.394678 16 17 18 19 20 16 C 0.000000 17 C 1.389635 0.000000 18 H 2.153000 1.082257 0.000000 19 H 1.083117 2.143134 2.476939 0.000000 20 H 2.148699 3.391392 4.290341 2.477910 0.000000 21 H 3.391526 3.866579 4.948776 4.288711 2.477826 22 H 3.866041 3.392959 4.280704 4.949140 4.290102 21 22 21 H 0.000000 22 H 2.476242 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191567 0.5932182 0.4909835 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2841201131 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000398 -0.000142 0.001213 Rot= 1.000000 -0.000049 0.000076 0.000039 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893259659 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367313 -0.000454370 -0.000670015 2 6 -0.000355765 0.000954879 0.000633314 3 7 -0.000395072 -0.001025602 0.000700006 4 6 0.000384258 0.000511853 -0.000660811 5 8 -0.000003931 0.000012912 0.000006357 6 6 -0.000013343 0.000021778 0.000004083 7 6 -0.000024390 -0.000033858 -0.000022197 8 6 0.000022854 0.000036502 0.000036731 9 8 -0.000005397 -0.000007926 -0.000016625 10 1 0.000009137 -0.000001594 0.000000447 11 1 0.000009335 0.000002406 0.000004382 12 1 -0.000000072 -0.000006677 -0.000002781 13 1 -0.000000494 -0.000005622 -0.000001387 14 6 0.000014383 0.000000511 0.000001616 15 6 -0.000013789 -0.000003119 0.000001545 16 6 0.000005829 0.000006568 0.000008234 17 6 0.000000976 0.000000417 -0.000008883 18 1 -0.000006521 -0.000003330 -0.000004181 19 1 0.000001071 -0.000002161 -0.000004099 20 1 0.000001882 0.000000884 -0.000000985 21 1 -0.000002619 -0.000001195 0.000000748 22 1 0.000004355 -0.000003254 -0.000005499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025602 RMS 0.000269168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834350 RMS 0.000119684 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.27D-07 DEPred=-6.49D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.78D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00492 0.00861 0.01766 0.01854 Eigenvalues --- 0.01892 0.02157 0.02224 0.02257 0.02280 Eigenvalues --- 0.02609 0.02764 0.02785 0.03537 0.03616 Eigenvalues --- 0.04751 0.04988 0.05483 0.07578 0.08548 Eigenvalues --- 0.08983 0.10352 0.12710 0.14632 0.14842 Eigenvalues --- 0.15393 0.15955 0.18891 0.19811 0.20882 Eigenvalues --- 0.21490 0.22023 0.23959 0.24870 0.25955 Eigenvalues --- 0.27097 0.28253 0.29951 0.31448 0.34419 Eigenvalues --- 0.34656 0.34686 0.34744 0.35292 0.35570 Eigenvalues --- 0.35613 0.35684 0.35951 0.36297 0.40185 Eigenvalues --- 0.42634 0.43159 0.44784 0.46734 0.46899 Eigenvalues --- 0.48457 0.51118 0.94927 0.992951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.69957615D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89390 0.10610 Iteration 1 RMS(Cart)= 0.00030860 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62739 0.00001 0.00000 0.00002 0.00002 2.62740 R2 2.62587 -0.00001 0.00001 -0.00004 -0.00003 2.62585 R3 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 R4 2.70654 0.00001 0.00001 -0.00000 0.00000 2.70655 R5 2.62700 0.00001 0.00000 0.00000 0.00000 2.62701 R6 2.65244 -0.00001 0.00001 -0.00008 -0.00007 2.65238 R7 2.65166 -0.00001 0.00001 0.00001 0.00002 2.65168 R8 2.27509 0.00001 0.00000 0.00002 0.00002 2.27511 R9 2.87451 -0.00000 -0.00003 0.00003 -0.00001 2.87450 R10 2.89307 0.00001 -0.00003 0.00011 0.00008 2.89315 R11 2.06145 -0.00000 0.00001 -0.00003 -0.00002 2.06143 R12 2.06139 -0.00000 0.00000 -0.00001 -0.00001 2.06138 R13 2.87457 -0.00003 0.00003 -0.00014 -0.00011 2.87446 R14 2.06151 0.00001 -0.00001 0.00002 0.00001 2.06152 R15 2.06127 0.00000 0.00001 0.00000 0.00001 2.06129 R16 2.27534 0.00002 -0.00001 0.00002 0.00002 2.27535 R17 2.62883 0.00000 0.00001 -0.00002 -0.00001 2.62882 R18 2.04681 0.00000 -0.00001 0.00002 0.00001 2.04682 R19 2.62857 0.00001 -0.00002 0.00005 0.00002 2.62859 R20 2.04713 -0.00000 0.00001 -0.00001 -0.00001 2.04712 R21 2.62603 -0.00000 0.00003 -0.00004 -0.00001 2.62602 R22 2.04680 0.00000 -0.00000 0.00001 0.00000 2.04680 R23 2.04517 -0.00001 -0.00001 -0.00001 -0.00001 2.04516 A1 2.08626 0.00000 -0.00000 0.00003 0.00002 2.08628 A2 2.09172 -0.00000 0.00004 -0.00007 -0.00004 2.09168 A3 2.10515 -0.00000 -0.00003 0.00005 0.00001 2.10517 A4 2.09011 -0.00002 0.00001 -0.00007 -0.00006 2.09005 A5 2.10524 -0.00000 -0.00001 -0.00001 -0.00002 2.10523 A6 2.08771 0.00002 -0.00001 0.00008 0.00008 2.08779 A7 2.15296 0.00004 -0.00001 0.00015 0.00014 2.15310 A8 2.15496 -0.00003 0.00003 -0.00014 -0.00011 2.15485 A9 1.97440 0.00000 -0.00002 0.00001 -0.00001 1.97439 A10 2.18192 0.00001 0.00000 0.00001 0.00002 2.18193 A11 1.88424 -0.00001 0.00002 -0.00002 -0.00001 1.88423 A12 2.21703 -0.00000 -0.00002 0.00001 -0.00001 2.21702 A13 1.84077 0.00001 0.00001 0.00001 0.00002 1.84079 A14 1.89377 0.00000 -0.00002 0.00003 0.00001 1.89378 A15 1.89129 -0.00000 0.00002 -0.00000 0.00002 1.89132 A16 1.98349 -0.00004 -0.00000 -0.00009 -0.00009 1.98340 A17 1.98277 0.00003 0.00002 -0.00004 -0.00002 1.98275 A18 1.86855 0.00000 -0.00003 0.00010 0.00007 1.86861 A19 1.84068 -0.00001 -0.00001 -0.00005 -0.00005 1.84062 A20 1.98249 -0.00004 0.00006 -0.00004 0.00001 1.98251 A21 1.98363 0.00004 -0.00003 -0.00003 -0.00007 1.98357 A22 1.89152 0.00001 0.00002 0.00007 0.00009 1.89161 A23 1.89361 0.00001 -0.00006 0.00013 0.00007 1.89368 A24 1.86870 -0.00000 0.00001 -0.00006 -0.00004 1.86866 A25 1.88438 0.00001 0.00000 0.00006 0.00007 1.88445 A26 2.18197 -0.00002 0.00002 -0.00009 -0.00007 2.18189 A27 2.21684 0.00000 -0.00002 0.00003 0.00000 2.21684 A28 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A29 2.08794 -0.00000 -0.00001 0.00000 -0.00000 2.08794 A30 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A31 2.09320 -0.00000 0.00000 -0.00002 -0.00002 2.09318 A32 2.09493 0.00000 -0.00002 0.00006 0.00004 2.09497 A33 2.09506 0.00000 0.00002 -0.00004 -0.00002 2.09504 A34 2.09734 0.00000 -0.00001 0.00003 0.00002 2.09736 A35 2.09771 -0.00000 0.00004 -0.00008 -0.00004 2.09767 A36 2.08814 -0.00000 -0.00003 0.00005 0.00002 2.08815 A37 2.08664 -0.00000 0.00001 -0.00002 -0.00001 2.08663 A38 2.09091 0.00001 0.00001 0.00001 0.00002 2.09093 A39 2.10560 -0.00000 -0.00002 0.00001 -0.00001 2.10559 D1 3.13507 0.00016 -0.00013 0.00007 -0.00007 3.13501 D2 0.00985 -0.00015 0.00001 -0.00016 -0.00015 0.00970 D3 -0.01778 0.00018 -0.00011 -0.00007 -0.00017 -0.01795 D4 3.14018 -0.00013 0.00004 -0.00029 -0.00025 3.13993 D5 -0.00960 0.00006 -0.00003 0.00005 0.00002 -0.00958 D6 3.13520 0.00004 -0.00004 0.00007 0.00003 3.13523 D7 -3.13985 0.00004 -0.00006 0.00018 0.00012 -3.13972 D8 0.00495 0.00002 -0.00006 0.00020 0.00014 0.00509 D9 -1.98967 -0.00083 0.00000 0.00000 -0.00000 -1.98967 D10 1.10428 -0.00049 -0.00032 0.00063 0.00031 1.10459 D11 1.13572 -0.00052 -0.00015 0.00022 0.00007 1.13580 D12 -2.05351 -0.00018 -0.00047 0.00085 0.00038 -2.05313 D13 -0.00304 0.00015 0.00003 0.00013 0.00016 -0.00289 D14 3.12985 0.00013 0.00003 0.00012 0.00015 3.13000 D15 -3.12829 -0.00016 0.00017 -0.00009 0.00008 -3.12821 D16 0.00460 -0.00018 0.00018 -0.00010 0.00007 0.00468 D17 -0.02682 0.00019 -0.00033 0.00024 -0.00009 -0.02691 D18 3.11656 0.00017 -0.00027 0.00022 -0.00005 3.11651 D19 -3.12521 -0.00012 -0.00004 -0.00033 -0.00037 -3.12557 D20 0.01818 -0.00014 0.00002 -0.00034 -0.00033 0.01785 D21 -3.12324 -0.00017 0.00049 -0.00015 0.00033 -3.12290 D22 0.01836 -0.00019 0.00048 -0.00015 0.00032 0.01868 D23 -0.02491 0.00014 0.00019 0.00042 0.00062 -0.02429 D24 3.11668 0.00012 0.00018 0.00042 0.00061 3.11729 D25 -0.00379 0.00008 -0.00021 0.00011 -0.00010 -0.00389 D26 2.12733 0.00003 -0.00022 0.00003 -0.00019 2.12714 D27 -2.13273 0.00003 -0.00025 0.00015 -0.00010 -2.13283 D28 3.13964 0.00006 -0.00016 0.00010 -0.00006 3.13958 D29 -1.01242 0.00001 -0.00016 0.00001 -0.00015 -1.01258 D30 1.01070 0.00001 -0.00019 0.00014 -0.00006 1.01064 D31 -0.01017 0.00000 0.00032 0.00012 0.00044 -0.00972 D32 2.05868 -0.00002 0.00037 0.00016 0.00052 2.05920 D33 -2.08220 -0.00002 0.00041 0.00002 0.00042 -2.08177 D34 -2.08237 0.00002 0.00033 0.00014 0.00047 -2.08190 D35 -0.01352 -0.00000 0.00038 0.00017 0.00055 -0.01297 D36 2.12879 -0.00000 0.00042 0.00003 0.00045 2.12924 D37 2.05861 0.00002 0.00036 0.00011 0.00047 2.05907 D38 -2.15574 0.00000 0.00041 0.00014 0.00055 -2.15518 D39 -0.01342 -0.00000 0.00045 0.00000 0.00045 -0.01297 D40 0.02084 -0.00008 -0.00032 -0.00032 -0.00064 0.02020 D41 -3.12075 -0.00006 -0.00031 -0.00032 -0.00063 -3.12138 D42 -2.10784 -0.00003 -0.00039 -0.00028 -0.00067 -2.10852 D43 1.03375 -0.00001 -0.00038 -0.00028 -0.00066 1.03308 D44 2.15200 -0.00003 -0.00039 -0.00032 -0.00071 2.15129 D45 -0.98960 -0.00001 -0.00038 -0.00032 -0.00070 -0.99030 D46 0.00261 0.00003 0.00002 0.00009 0.00010 0.00272 D47 -3.13771 -0.00001 0.00001 -0.00003 -0.00002 -3.13772 D48 3.14098 0.00005 0.00002 0.00007 0.00009 3.14107 D49 0.00066 0.00001 0.00001 -0.00005 -0.00003 0.00063 D50 0.00426 -0.00003 0.00002 -0.00012 -0.00009 0.00416 D51 -3.13789 -0.00005 0.00001 -0.00022 -0.00021 -3.13810 D52 -3.13861 0.00001 0.00003 -0.00000 0.00003 -3.13858 D53 0.00243 -0.00001 0.00002 -0.00011 -0.00009 0.00234 D54 -0.00404 -0.00006 -0.00004 0.00001 -0.00004 -0.00407 D55 -3.13686 -0.00004 -0.00005 0.00002 -0.00003 -3.13689 D56 3.13811 -0.00004 -0.00004 0.00011 0.00008 3.13818 D57 0.00529 -0.00002 -0.00004 0.00012 0.00008 0.00537 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-2.557060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0822 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4322 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3902 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4032 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5211 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5309 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5212 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2041 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5337 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.8468 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.6163 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7546 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6215 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3555 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4702 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.125 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.0145 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.9588 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.0266 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4681 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.505 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3632 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6456 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6041 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0598 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.463 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5884 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6537 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3764 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.496 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0686 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.9672 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.0175 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.0154 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1859 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6304 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1835 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9315 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0305 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.038 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1687 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1898 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6415 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5559 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.8 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6421 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.6265 -DE/DX = 0.0002 ! ! D2 D(14,1,2,17) 0.5641 -DE/DX = -0.0002 ! ! D3 D(22,1,2,3) -1.0185 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) 179.9191 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.55 -DE/DX = 0.0001 ! ! D6 D(2,1,14,21) 179.6335 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.8999 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.2836 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -113.9998 -DE/DX = -0.0008 ! ! D10 D(1,2,3,8) 63.2706 -DE/DX = -0.0005 ! ! D11 D(17,2,3,4) 65.0721 -DE/DX = -0.0005 ! ! D12 D(17,2,3,8) -117.6575 -DE/DX = -0.0002 ! ! D13 D(1,2,17,16) -0.1744 -DE/DX = 0.0002 ! ! D14 D(1,2,17,18) 179.3273 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.238 -DE/DX = -0.0002 ! ! D16 D(3,2,17,18) 0.2636 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) -1.5368 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.5658 -DE/DX = 0.0002 ! ! D19 D(8,3,4,5) -179.0611 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 1.0415 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -178.9483 -DE/DX = -0.0002 ! ! D22 D(2,3,8,9) 1.0518 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.4273 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.5729 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.2171 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 121.887 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.1963 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.8882 -DE/DX = 0.0001 ! ! D29 D(5,4,6,12) -58.0077 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.909 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.5824 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 117.9536 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.301 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.3109 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.7748 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 121.9706 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 117.9494 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.5146 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.7691 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 1.1943 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -178.8059 -DE/DX = -0.0001 ! ! D42 D(10,7,8,3) -120.7705 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 59.2293 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 123.3003 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -56.6999 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1497 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.7774 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9651 -DE/DX = 0.0001 ! ! D49 D(21,14,15,20) 0.038 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.2438 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.7879 -DE/DX = -0.0001 ! ! D52 D(20,15,16,17) -179.8291 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1391 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.2313 -DE/DX = -0.0001 ! ! D55 D(15,16,17,18) -179.7287 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.8002 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.3028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01718622 RMS(Int)= 0.00737400 Iteration 2 RMS(Cart)= 0.00015509 RMS(Int)= 0.00737332 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00737332 Iteration 1 RMS(Cart)= 0.01013198 RMS(Int)= 0.00434998 Iteration 2 RMS(Cart)= 0.00597567 RMS(Int)= 0.00484736 Iteration 3 RMS(Cart)= 0.00352440 RMS(Int)= 0.00552175 Iteration 4 RMS(Cart)= 0.00207870 RMS(Int)= 0.00600911 Iteration 5 RMS(Cart)= 0.00122603 RMS(Int)= 0.00632016 Iteration 6 RMS(Cart)= 0.00072313 RMS(Int)= 0.00651056 Iteration 7 RMS(Cart)= 0.00042651 RMS(Int)= 0.00662505 Iteration 8 RMS(Cart)= 0.00025157 RMS(Int)= 0.00669330 Iteration 9 RMS(Cart)= 0.00014838 RMS(Int)= 0.00673380 Iteration 10 RMS(Cart)= 0.00008752 RMS(Int)= 0.00675777 Iteration 11 RMS(Cart)= 0.00005162 RMS(Int)= 0.00677194 Iteration 12 RMS(Cart)= 0.00003045 RMS(Int)= 0.00678030 Iteration 13 RMS(Cart)= 0.00001796 RMS(Int)= 0.00678524 Iteration 14 RMS(Cart)= 0.00001059 RMS(Int)= 0.00678815 Iteration 15 RMS(Cart)= 0.00000625 RMS(Int)= 0.00678987 Iteration 16 RMS(Cart)= 0.00000368 RMS(Int)= 0.00679088 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.00679148 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00679183 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00679204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887859 -1.020055 1.584595 2 6 0 0.028191 -0.001738 1.344377 3 7 0 1.273226 0.015781 2.052129 4 6 0 1.571468 0.939452 3.066479 5 8 0 0.849970 1.837550 3.416426 6 6 0 2.947159 0.601635 3.620455 7 6 0 3.412040 -0.628141 2.836361 8 6 0 2.276431 -0.949947 1.876942 9 8 0 2.225866 -1.863977 1.094715 10 1 0 4.318863 -0.462888 2.252809 11 1 0 3.591175 -1.500586 3.466133 12 1 0 3.592351 1.473049 3.499949 13 1 0 2.851357 0.419980 4.691852 14 6 0 -2.108205 -1.015407 0.920056 15 6 0 -2.419085 0.012289 0.035689 16 6 0 -1.506474 1.038832 -0.183360 17 6 0 -0.281040 1.035625 0.471911 18 1 0 0.430903 1.835263 0.313574 19 1 0 -1.747656 1.845879 -0.864305 20 1 0 -3.373096 0.016010 -0.477527 21 1 0 -2.818216 -1.813754 1.098505 22 1 0 -0.640167 -1.814850 2.276150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390619 0.000000 3 N 2.441686 1.432247 0.000000 4 C 3.476196 2.496634 1.403931 0.000000 5 O 3.813340 2.889929 2.315015 1.203994 0.000000 6 C 4.634864 3.750329 2.367472 1.521031 2.442809 7 C 4.495514 3.750845 2.367316 2.428582 3.602820 8 C 3.178539 2.497461 1.403475 2.341324 3.489261 9 O 3.263046 2.891374 2.314662 3.489313 4.580910 10 H 5.278911 4.409964 3.089548 3.190109 4.321949 11 H 4.881889 4.409450 3.109930 3.192605 4.319702 12 H 5.473247 4.418679 3.098089 2.134617 2.767759 13 H 5.070550 4.399284 3.101937 2.133027 2.764374 14 C 1.389561 2.402449 3.712009 4.687068 4.808537 15 C 2.410290 2.775251 4.207042 5.096061 5.044570 16 C 2.783409 2.402491 3.710899 4.477170 4.375984 17 C 2.414977 1.390304 2.439859 3.189486 3.254603 18 H 3.392266 2.144600 2.653789 3.111567 3.131024 19 H 3.866516 3.383135 4.580456 5.223912 5.007234 20 H 3.391487 3.858549 5.290318 6.153165 6.026207 21 H 2.143017 3.383177 4.582193 5.542779 5.671012 22 H 1.082265 2.145291 2.657530 3.619687 4.106186 6 7 8 9 10 6 C 0.000000 7 C 1.530773 0.000000 8 C 2.428398 1.521070 0.000000 9 O 3.602619 2.442873 1.204112 0.000000 10 H 2.210257 1.090949 2.133081 2.772160 0.000000 11 H 2.204065 1.090808 2.134779 2.760388 1.754566 12 H 1.090943 2.210851 3.199486 4.334533 2.414752 13 H 1.090903 2.203581 3.182916 4.306633 2.980262 14 C 5.955139 5.856220 4.488312 4.419814 6.587011 15 C 6.480313 6.500457 5.134587 5.120301 7.109245 16 C 5.873244 6.007437 4.744518 4.897973 6.490350 17 C 4.530226 4.690159 3.529485 3.883318 5.155216 18 H 4.334610 4.617359 3.688834 4.185267 4.915117 19 H 6.610787 6.814557 5.614656 5.778380 7.200658 20 H 7.555265 7.578579 6.196269 6.111847 8.176204 21 H 6.740466 6.575859 5.225663 5.044334 7.354941 22 H 4.529400 4.259401 3.068219 3.100379 5.140071 11 12 13 14 15 11 H 0.000000 12 H 2.973827 0.000000 13 H 2.395473 1.754611 0.000000 14 C 6.261057 6.733840 6.394062 0.000000 15 C 7.083782 7.090295 7.044404 1.391011 0.000000 16 C 6.764131 6.305024 6.568208 2.408216 1.390910 17 C 5.512874 4.935941 5.291392 2.783181 2.410133 18 H 5.572597 4.503215 5.199129 3.865386 3.394538 19 H 7.645564 6.906620 7.352210 3.391298 2.150084 20 H 8.145771 8.152345 8.101203 2.148723 1.083301 21 H 6.839885 7.593773 7.074303 1.083198 2.150190 22 H 4.406708 5.497470 4.798002 2.152495 3.394503 16 17 18 19 20 16 C 0.000000 17 C 1.389633 0.000000 18 H 2.152830 1.082292 0.000000 19 H 1.083135 2.143117 2.476617 0.000000 20 H 2.148715 3.391439 4.290213 2.477917 0.000000 21 H 3.391326 3.866374 4.948558 4.288548 2.477864 22 H 3.865640 3.392559 4.280447 4.948730 4.289952 21 22 21 H 0.000000 22 H 2.476034 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6195844 0.5894518 0.4935891 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0463197048 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.22D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005543 0.026536 -0.010050 Rot= 0.999980 -0.005305 -0.000054 -0.003393 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892965411 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981074 -0.000956824 -0.001654615 2 6 -0.002187451 0.003134281 0.002513413 3 7 0.000642344 -0.002552069 0.001269759 4 6 -0.000063690 0.001404489 -0.000995191 5 8 0.000040665 -0.000251078 -0.000029976 6 6 -0.000047562 -0.000093338 0.000120816 7 6 -0.000062493 -0.000176310 0.000106975 8 6 -0.000002632 0.000152109 -0.000662931 9 8 -0.000182070 0.000021736 0.000069673 10 1 -0.000020579 0.000280896 0.000132572 11 1 0.000065309 -0.000176537 -0.000271205 12 1 0.000115250 -0.000208956 -0.000169249 13 1 -0.000114489 0.000299968 0.000010589 14 6 0.000026800 -0.000208818 0.000063508 15 6 0.000023890 0.000165135 0.000094980 16 6 -0.000045154 0.000014122 -0.000170785 17 6 0.000599312 -0.000765342 -0.000480182 18 1 0.000151622 -0.000032774 -0.000037067 19 1 -0.000018989 0.000001730 0.000023900 20 1 0.000026337 -0.000015149 -0.000018030 21 1 0.000010013 0.000047844 0.000013833 22 1 0.000062491 -0.000085115 0.000069214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134281 RMS 0.000772818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001467071 RMS 0.000276855 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00496 0.00862 0.01767 0.01854 Eigenvalues --- 0.01899 0.02158 0.02225 0.02258 0.02280 Eigenvalues --- 0.02608 0.02764 0.02785 0.03539 0.03618 Eigenvalues --- 0.04751 0.04990 0.05483 0.07578 0.08548 Eigenvalues --- 0.08981 0.10351 0.12710 0.14632 0.14841 Eigenvalues --- 0.15384 0.15955 0.18836 0.19795 0.20877 Eigenvalues --- 0.21488 0.22011 0.23950 0.24860 0.25941 Eigenvalues --- 0.27093 0.28249 0.29917 0.31426 0.34416 Eigenvalues --- 0.34656 0.34686 0.34744 0.35286 0.35570 Eigenvalues --- 0.35613 0.35683 0.35951 0.36296 0.40184 Eigenvalues --- 0.42622 0.43152 0.44752 0.46701 0.46896 Eigenvalues --- 0.48451 0.50976 0.94924 0.992951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50149610D-04 EMin= 6.33026065D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02752394 RMS(Int)= 0.00025875 Iteration 2 RMS(Cart)= 0.00043828 RMS(Int)= 0.00004595 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004595 Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000252 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62789 -0.00023 0.00000 -0.00129 -0.00127 2.62662 R2 2.62589 -0.00008 0.00000 -0.00008 -0.00008 2.62581 R3 2.04519 0.00012 0.00000 0.00052 0.00052 2.04570 R4 2.70655 0.00010 0.00000 0.00116 0.00116 2.70772 R5 2.62729 -0.00041 0.00000 -0.00115 -0.00113 2.62616 R6 2.65305 -0.00022 0.00000 -0.00216 -0.00213 2.65091 R7 2.65218 -0.00037 0.00000 -0.00144 -0.00142 2.65076 R8 2.27522 -0.00022 0.00000 -0.00012 -0.00012 2.27510 R9 2.87433 0.00004 0.00000 0.00082 0.00081 2.87514 R10 2.89274 0.00026 0.00000 0.00167 0.00165 2.89439 R11 2.06158 -0.00008 0.00000 -0.00027 -0.00027 2.06131 R12 2.06151 -0.00003 0.00000 -0.00021 -0.00021 2.06129 R13 2.87441 -0.00001 0.00000 0.00007 0.00007 2.87447 R14 2.06159 -0.00005 0.00000 0.00000 0.00000 2.06160 R15 2.06133 -0.00000 0.00000 -0.00004 -0.00004 2.06128 R16 2.27544 -0.00005 0.00000 -0.00014 -0.00014 2.27530 R17 2.62863 0.00014 0.00000 0.00019 0.00017 2.62880 R18 2.04695 -0.00004 0.00000 -0.00009 -0.00009 2.04685 R19 2.62844 0.00001 0.00000 0.00036 0.00034 2.62878 R20 2.04714 -0.00001 0.00000 -0.00006 -0.00006 2.04708 R21 2.62602 0.00005 0.00000 0.00004 0.00004 2.62606 R22 2.04683 -0.00001 0.00000 -0.00003 -0.00003 2.04680 R23 2.04523 0.00008 0.00000 0.00044 0.00044 2.04567 A1 2.08686 -0.00007 0.00000 -0.00038 -0.00035 2.08650 A2 2.09138 0.00001 0.00000 -0.00072 -0.00074 2.09065 A3 2.10486 0.00007 0.00000 0.00115 0.00113 2.10599 A4 2.09004 0.00002 0.00000 -0.00042 -0.00065 2.08940 A5 2.10397 0.00028 0.00000 0.00182 0.00166 2.10563 A6 2.08785 -0.00025 0.00000 0.00041 0.00018 2.08803 A7 2.15285 -0.00031 0.00000 0.00002 -0.00019 2.15267 A8 2.15468 -0.00024 0.00000 -0.00119 -0.00139 2.15329 A9 1.97257 0.00061 0.00000 0.00375 0.00362 1.97619 A10 2.18152 0.00012 0.00000 -0.00004 -0.00005 2.18147 A11 1.88510 -0.00038 0.00000 -0.00186 -0.00183 1.88327 A12 2.21655 0.00026 0.00000 0.00191 0.00189 2.21844 A13 1.84060 0.00006 0.00000 0.00025 0.00023 1.84082 A14 1.89364 0.00012 0.00000 0.00031 0.00031 1.89395 A15 1.89152 -0.00018 0.00000 0.00009 0.00009 1.89162 A16 1.98835 -0.00032 0.00000 -0.00549 -0.00549 1.98286 A17 1.97791 0.00032 0.00000 0.00451 0.00451 1.98242 A18 1.86861 0.00001 0.00000 0.00040 0.00041 1.86902 A19 1.84037 -0.00001 0.00000 -0.00003 -0.00006 1.84031 A20 1.98748 -0.00033 0.00000 -0.00534 -0.00532 1.98216 A21 1.97871 0.00035 0.00000 0.00462 0.00462 1.98332 A22 1.89150 0.00016 0.00000 0.00076 0.00076 1.89226 A23 1.89395 -0.00016 0.00000 0.00029 0.00029 1.89423 A24 1.86865 -0.00001 0.00000 -0.00019 -0.00019 1.86847 A25 1.88531 -0.00027 0.00000 -0.00146 -0.00143 1.88387 A26 2.18145 -0.00004 0.00000 -0.00045 -0.00046 2.18098 A27 2.21643 0.00030 0.00000 0.00191 0.00190 2.21833 A28 2.09763 -0.00010 0.00000 -0.00065 -0.00066 2.09697 A29 2.08795 0.00005 0.00000 0.00064 0.00064 2.08859 A30 2.09760 0.00004 0.00000 0.00002 0.00002 2.09762 A31 2.09296 0.00006 0.00000 0.00082 0.00079 2.09375 A32 2.09504 -0.00003 0.00000 -0.00018 -0.00017 2.09487 A33 2.09517 -0.00003 0.00000 -0.00062 -0.00061 2.09457 A34 2.09744 -0.00011 0.00000 -0.00064 -0.00065 2.09679 A35 2.09766 0.00004 0.00000 -0.00028 -0.00028 2.09738 A36 2.08809 0.00007 0.00000 0.00093 0.00093 2.08902 A37 2.08722 -0.00005 0.00000 -0.00055 -0.00052 2.08670 A38 2.09068 -0.00006 0.00000 -0.00065 -0.00067 2.09001 A39 2.10528 0.00011 0.00000 0.00120 0.00118 2.10646 D1 3.11422 0.00054 0.00000 0.01928 0.01929 3.13351 D2 0.02812 -0.00056 0.00000 -0.01872 -0.01873 0.00939 D3 -0.04120 0.00064 0.00000 0.02337 0.02338 -0.01783 D4 -3.12730 -0.00047 0.00000 -0.01463 -0.01464 3.14124 D5 -0.01689 0.00022 0.00000 0.00766 0.00766 -0.00924 D6 3.13032 0.00017 0.00000 0.00556 0.00556 3.13589 D7 3.13864 0.00012 0.00000 0.00355 0.00355 -3.14100 D8 0.00267 0.00008 0.00000 0.00146 0.00145 0.00412 D9 -1.88496 -0.00147 0.00000 0.00000 0.00001 -1.88495 D10 1.16640 -0.00071 0.00000 0.03782 0.03780 1.20420 D11 1.20166 -0.00035 0.00000 0.03769 0.03769 1.23934 D12 -2.03017 0.00041 0.00000 0.07551 0.07548 -1.95469 D13 -0.02130 0.00055 0.00000 0.01819 0.01820 -0.00310 D14 3.11406 0.00052 0.00000 0.01770 0.01771 3.13177 D15 -3.10747 -0.00056 0.00000 -0.01974 -0.01976 -3.12723 D16 0.02789 -0.00060 0.00000 -0.02023 -0.02025 0.00764 D17 -0.05144 0.00036 0.00000 0.02167 0.02170 -0.02973 D18 3.09440 0.00032 0.00000 0.01949 0.01953 3.11393 D19 -3.11126 -0.00029 0.00000 -0.01239 -0.01242 -3.12368 D20 0.03458 -0.00034 0.00000 -0.01457 -0.01459 0.01999 D21 -3.10075 -0.00031 0.00000 -0.01834 -0.01835 -3.11910 D22 0.04324 -0.00036 0.00000 -0.02083 -0.02083 0.02241 D23 -0.04103 0.00034 0.00000 0.01583 0.01585 -0.02518 D24 3.10296 0.00029 0.00000 0.01334 0.01337 3.11633 D25 -0.01348 0.00020 0.00000 0.00715 0.00714 -0.00633 D26 2.12323 -0.00008 0.00000 0.00095 0.00095 2.12417 D27 -2.13671 -0.00011 0.00000 0.00164 0.00164 -2.13506 D28 3.13247 0.00015 0.00000 0.00492 0.00492 3.13739 D29 -1.01401 -0.00013 0.00000 -0.00128 -0.00128 -1.01529 D30 1.00924 -0.00016 0.00000 -0.00059 -0.00059 1.00865 D31 -0.00972 0.00000 0.00000 0.00190 0.00190 -0.00782 D32 2.06166 0.00000 0.00000 -0.00016 -0.00016 2.06150 D33 -2.07924 0.00001 0.00000 -0.00097 -0.00097 -2.08020 D34 -2.08436 0.00000 0.00000 0.00443 0.00443 -2.07993 D35 -0.01298 0.00000 0.00000 0.00237 0.00237 -0.01061 D36 2.12931 0.00001 0.00000 0.00156 0.00156 2.13087 D37 2.05654 -0.00001 0.00000 0.00464 0.00464 2.06119 D38 -2.15526 -0.00001 0.00000 0.00258 0.00258 -2.15268 D39 -0.01297 0.00000 0.00000 0.00177 0.00178 -0.01119 D40 0.02980 -0.00021 0.00000 -0.01036 -0.01035 0.01945 D41 -3.11425 -0.00016 0.00000 -0.00782 -0.00781 -3.12206 D42 -2.10459 0.00010 0.00000 -0.00444 -0.00443 -2.10903 D43 1.03454 0.00015 0.00000 -0.00190 -0.00189 1.03265 D44 2.15513 0.00011 0.00000 -0.00477 -0.00477 2.15036 D45 -0.98892 0.00016 0.00000 -0.00223 -0.00223 -0.99115 D46 -0.00094 0.00014 0.00000 0.00381 0.00380 0.00286 D47 -3.13651 -0.00004 0.00000 -0.00147 -0.00147 -3.13798 D48 3.13500 0.00019 0.00000 0.00592 0.00591 3.14091 D49 -0.00058 0.00000 0.00000 0.00064 0.00064 0.00006 D50 0.00782 -0.00015 0.00000 -0.00435 -0.00434 0.00348 D51 -3.13203 -0.00020 0.00000 -0.00712 -0.00712 -3.13915 D52 -3.13979 0.00003 0.00000 0.00093 0.00093 -3.13886 D53 0.00354 -0.00001 0.00000 -0.00185 -0.00185 0.00170 D54 0.00323 -0.00019 0.00000 -0.00659 -0.00659 -0.00336 D55 -3.13209 -0.00016 0.00000 -0.00608 -0.00608 -3.13817 D56 -3.14010 -0.00015 0.00000 -0.00383 -0.00383 3.13926 D57 0.00777 -0.00011 0.00000 -0.00333 -0.00332 0.00445 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.091280 0.001800 NO RMS Displacement 0.027508 0.001200 NO Predicted change in Energy=-7.624393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908216 -1.009426 1.609113 2 6 0 0.012520 0.004441 1.371906 3 7 0 1.258834 0.011669 2.078830 4 6 0 1.562924 0.928584 3.096006 5 8 0 0.837896 1.816181 3.464730 6 6 0 2.949424 0.595636 3.626671 7 6 0 3.416267 -0.617811 2.817018 8 6 0 2.272412 -0.934282 1.865597 9 8 0 2.221788 -1.830808 1.063483 10 1 0 4.313768 -0.428958 2.226255 11 1 0 3.614383 -1.500363 3.426659 12 1 0 3.586444 1.472809 3.505772 13 1 0 2.870614 0.401874 4.697216 14 6 0 -2.119790 -1.007737 0.928779 15 6 0 -2.412141 0.008574 0.025009 16 6 0 -1.488627 1.023977 -0.201280 17 6 0 -0.272241 1.023260 0.470683 18 1 0 0.451652 1.810652 0.303798 19 1 0 -1.713699 1.818164 -0.902534 20 1 0 -3.358673 0.009789 -0.501821 21 1 0 -2.836503 -1.799786 1.108199 22 1 0 -0.671834 -1.796440 2.313829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389946 0.000000 3 N 2.441183 1.432862 0.000000 4 C 3.474661 2.496060 1.402802 0.000000 5 O 3.804770 2.888522 2.313908 1.203931 0.000000 6 C 4.639844 3.749518 2.365359 1.521461 2.444280 7 C 4.507056 3.749805 2.365520 2.429826 3.604420 8 C 3.191837 2.496406 1.402723 2.342552 3.490001 9 O 3.281662 2.888620 2.313640 3.489914 4.580575 10 H 5.290267 4.406641 3.090066 3.188500 4.319277 11 H 4.898815 4.411333 3.106685 3.196498 4.325482 12 H 5.473643 4.413889 3.096588 2.135116 2.770217 13 H 5.080128 4.402765 3.099361 2.133389 2.766086 14 C 1.389521 2.401585 3.711725 4.691331 4.811804 15 C 2.409876 2.773649 4.206453 5.106720 5.065754 16 C 2.783726 2.401627 3.711094 4.493680 4.413607 17 C 2.415016 1.389706 2.440009 3.204546 3.290204 18 H 3.392040 2.143849 2.653041 3.131996 3.184447 19 H 3.866839 3.382677 4.581257 5.245563 5.058027 20 H 3.391104 3.856919 5.289720 6.165279 6.050436 21 H 2.143333 3.382560 4.582061 5.545299 5.668304 22 H 1.082539 2.144466 2.655553 3.609945 4.081040 6 7 8 9 10 6 C 0.000000 7 C 1.531644 0.000000 8 C 2.429069 1.521105 0.000000 9 O 3.603751 2.443978 1.204039 0.000000 10 H 2.207350 1.090952 2.133673 2.773735 0.000000 11 H 2.208028 1.090784 2.135005 2.762810 1.754428 12 H 1.090799 2.207721 3.195456 4.329081 2.404762 13 H 1.090790 2.207405 3.187667 4.313915 2.979702 14 C 5.962076 5.862202 4.491598 4.420959 6.588558 15 C 6.485599 6.492920 5.120720 5.092646 7.090471 16 C 5.876478 5.988621 4.717221 4.849392 6.455365 17 C 4.530149 4.669421 3.500431 3.836312 5.120786 18 H 4.330891 4.582865 3.645415 4.119555 4.860827 19 H 6.614605 6.788637 5.579211 5.715617 7.153268 20 H 7.561730 7.570231 6.181024 6.081078 8.154830 21 H 6.749645 6.588950 5.236770 5.058583 7.365840 22 H 4.534214 4.284266 3.100454 3.152395 5.170484 11 12 13 14 15 11 H 0.000000 12 H 2.974355 0.000000 13 H 2.405413 1.754666 0.000000 14 C 6.273979 6.734619 6.410323 0.000000 15 C 7.082874 7.088210 7.063406 1.391100 0.000000 16 C 6.750922 6.300796 6.586749 2.408996 1.391089 17 C 5.496573 4.929838 5.303512 2.783566 2.409852 18 H 5.542378 4.493739 5.209430 3.866036 3.395073 19 H 7.625155 6.902459 7.374212 3.391804 2.150064 20 H 8.144755 8.150821 8.123284 2.148676 1.083270 21 H 6.861402 7.596873 7.092216 1.083149 2.150244 22 H 4.438210 5.499240 4.802297 2.153367 3.394913 16 17 18 19 20 16 C 0.000000 17 C 1.389651 0.000000 18 H 2.153752 1.082524 0.000000 19 H 1.083119 2.143688 2.478717 0.000000 20 H 2.148482 3.391011 4.290771 2.477243 0.000000 21 H 3.391923 3.866711 4.949171 4.288741 2.477779 22 H 3.866222 3.392281 4.279435 4.949327 4.290623 21 22 21 H 0.000000 22 H 2.477770 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6195021 0.5878084 0.4952750 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0291430119 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.005910 0.020634 0.009411 Rot= 0.999992 -0.003516 0.000043 -0.001665 Ang= -0.45 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893041844 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457995 -0.000550805 -0.000634433 2 6 -0.000417595 0.001116910 0.000685842 3 7 -0.000362039 -0.001287148 0.000580976 4 6 0.000370917 0.000657350 -0.000612990 5 8 0.000047789 -0.000029211 0.000025933 6 6 0.000028519 -0.000106863 -0.000049796 7 6 0.000053587 0.000186762 0.000096779 8 6 -0.000087058 -0.000069162 -0.000106364 9 8 0.000043883 -0.000015012 0.000026316 10 1 -0.000033884 -0.000007488 0.000000385 11 1 -0.000040698 -0.000012559 -0.000017499 12 1 0.000000691 0.000043003 0.000029099 13 1 0.000011939 0.000023751 0.000022488 14 6 -0.000081990 -0.000011979 0.000008417 15 6 0.000087012 0.000062648 -0.000044081 16 6 -0.000100611 -0.000071435 -0.000059333 17 6 0.000070430 0.000032575 0.000025218 18 1 -0.000021815 -0.000003180 0.000002127 19 1 0.000016355 0.000019042 0.000026855 20 1 -0.000019838 -0.000012762 0.000007185 21 1 0.000013518 0.000012446 -0.000009834 22 1 -0.000037106 0.000023118 -0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287148 RMS 0.000302231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861500 RMS 0.000127260 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 43 out of 61 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= -7.64D-05 DEPred=-7.62D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.8719D+00 3.6434D-01 Trust test= 1.00D+00 RLast= 1.21D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00495 0.00835 0.01764 0.01850 Eigenvalues --- 0.01902 0.02157 0.02225 0.02262 0.02279 Eigenvalues --- 0.02608 0.02763 0.02789 0.03540 0.03632 Eigenvalues --- 0.04751 0.04992 0.05487 0.07585 0.08544 Eigenvalues --- 0.08980 0.10364 0.12729 0.14631 0.14843 Eigenvalues --- 0.15399 0.15955 0.18892 0.19793 0.20882 Eigenvalues --- 0.21487 0.22032 0.23957 0.24873 0.25942 Eigenvalues --- 0.27193 0.28282 0.29914 0.31484 0.34421 Eigenvalues --- 0.34656 0.34686 0.34746 0.35291 0.35570 Eigenvalues --- 0.35613 0.35683 0.35952 0.36299 0.40197 Eigenvalues --- 0.42632 0.43161 0.44802 0.46768 0.46896 Eigenvalues --- 0.48477 0.51113 0.94926 0.992871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.85652468D-07 EMin= 6.32069663D-04 Quartic linear search produced a step of 0.02190. Iteration 1 RMS(Cart)= 0.00179850 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62662 0.00002 -0.00003 0.00001 -0.00001 2.62660 R2 2.62581 0.00006 -0.00000 0.00017 0.00017 2.62598 R3 2.04570 -0.00003 0.00001 -0.00007 -0.00005 2.04565 R4 2.70772 0.00002 0.00003 0.00003 0.00005 2.70777 R5 2.62616 0.00002 -0.00002 0.00006 0.00003 2.62620 R6 2.65091 0.00011 -0.00005 0.00041 0.00036 2.65127 R7 2.65076 0.00001 -0.00003 -0.00007 -0.00010 2.65066 R8 2.27510 -0.00004 -0.00000 -0.00007 -0.00007 2.27503 R9 2.87514 -0.00003 0.00002 -0.00015 -0.00013 2.87502 R10 2.89439 -0.00009 0.00004 -0.00052 -0.00048 2.89391 R11 2.06131 0.00003 -0.00001 0.00012 0.00012 2.06143 R12 2.06129 0.00002 -0.00000 0.00009 0.00008 2.06138 R13 2.87447 0.00009 0.00000 0.00042 0.00042 2.87489 R14 2.06160 -0.00003 0.00000 -0.00007 -0.00007 2.06153 R15 2.06128 -0.00001 -0.00000 -0.00002 -0.00002 2.06126 R16 2.27530 -0.00001 -0.00000 -0.00002 -0.00002 2.27528 R17 2.62880 0.00002 0.00000 0.00007 0.00007 2.62887 R18 2.04685 -0.00002 -0.00000 -0.00006 -0.00006 2.04679 R19 2.62878 -0.00006 0.00001 -0.00020 -0.00020 2.62858 R20 2.04708 0.00001 -0.00000 0.00005 0.00005 2.04713 R21 2.62606 0.00005 0.00000 0.00014 0.00015 2.62621 R22 2.04680 -0.00001 -0.00000 -0.00002 -0.00002 2.04678 R23 2.04567 -0.00002 0.00001 -0.00006 -0.00005 2.04562 A1 2.08650 -0.00003 -0.00001 -0.00010 -0.00011 2.08639 A2 2.09065 0.00004 -0.00002 0.00029 0.00027 2.09092 A3 2.10599 -0.00001 0.00002 -0.00019 -0.00016 2.10583 A4 2.08940 0.00006 -0.00001 0.00015 0.00013 2.08953 A5 2.10563 0.00000 0.00004 -0.00001 0.00002 2.10565 A6 2.08803 -0.00005 0.00000 -0.00014 -0.00014 2.08789 A7 2.15267 -0.00005 -0.00000 -0.00016 -0.00017 2.15250 A8 2.15329 0.00009 -0.00003 0.00036 0.00032 2.15361 A9 1.97619 -0.00002 0.00008 -0.00015 -0.00007 1.97612 A10 2.18147 0.00003 -0.00000 0.00007 0.00007 2.18154 A11 1.88327 0.00004 -0.00004 0.00018 0.00014 1.88341 A12 2.21844 -0.00007 0.00004 -0.00026 -0.00022 2.21823 A13 1.84082 -0.00003 0.00000 -0.00013 -0.00012 1.84070 A14 1.89395 0.00000 0.00001 -0.00016 -0.00015 1.89379 A15 1.89162 0.00001 0.00000 0.00005 0.00005 1.89167 A16 1.98286 -0.00001 -0.00012 0.00053 0.00041 1.98327 A17 1.98242 0.00006 0.00010 0.00014 0.00024 1.98266 A18 1.86902 -0.00003 0.00001 -0.00045 -0.00044 1.86857 A19 1.84031 0.00009 -0.00000 0.00031 0.00031 1.84062 A20 1.98216 -0.00005 -0.00012 0.00031 0.00020 1.98236 A21 1.98332 0.00003 0.00010 0.00002 0.00012 1.98344 A22 1.89226 -0.00003 0.00002 -0.00030 -0.00029 1.89197 A23 1.89423 -0.00006 0.00001 -0.00050 -0.00050 1.89374 A24 1.86847 0.00002 -0.00000 0.00010 0.00010 1.86857 A25 1.88387 -0.00007 -0.00003 -0.00024 -0.00027 1.88360 A26 2.18098 0.00009 -0.00001 0.00038 0.00037 2.18136 A27 2.21833 -0.00003 0.00004 -0.00015 -0.00011 2.21822 A28 2.09697 0.00001 -0.00001 0.00006 0.00005 2.09702 A29 2.08859 -0.00000 0.00001 -0.00002 -0.00000 2.08859 A30 2.09762 -0.00001 0.00000 -0.00005 -0.00005 2.09758 A31 2.09375 0.00001 0.00002 0.00002 0.00004 2.09379 A32 2.09487 -0.00003 -0.00000 -0.00024 -0.00024 2.09463 A33 2.09457 0.00001 -0.00001 0.00022 0.00020 2.09477 A34 2.09679 -0.00000 -0.00001 -0.00003 -0.00005 2.09674 A35 2.09738 0.00003 -0.00001 0.00032 0.00032 2.09770 A36 2.08902 -0.00003 0.00002 -0.00029 -0.00027 2.08875 A37 2.08670 0.00001 -0.00001 0.00006 0.00004 2.08674 A38 2.09001 0.00001 -0.00001 0.00010 0.00009 2.09010 A39 2.10646 -0.00001 0.00003 -0.00016 -0.00013 2.10633 D1 3.13351 0.00018 0.00042 0.00069 0.00111 3.13462 D2 0.00939 -0.00015 -0.00041 0.00040 -0.00001 0.00938 D3 -0.01783 0.00021 0.00051 0.00119 0.00170 -0.01612 D4 3.14124 -0.00012 -0.00032 0.00091 0.00059 -3.14136 D5 -0.00924 0.00007 0.00017 0.00024 0.00041 -0.00883 D6 3.13589 0.00004 0.00012 -0.00006 0.00006 3.13595 D7 -3.14100 0.00004 0.00008 -0.00027 -0.00019 -3.14119 D8 0.00412 0.00001 0.00003 -0.00057 -0.00054 0.00358 D9 -1.88495 -0.00086 0.00000 0.00000 -0.00000 -1.88495 D10 1.20420 -0.00049 0.00083 0.00121 0.00203 1.20623 D11 1.23934 -0.00053 0.00083 0.00028 0.00110 1.24045 D12 -1.95469 -0.00017 0.00165 0.00149 0.00314 -1.95155 D13 -0.00310 0.00014 0.00040 -0.00064 -0.00024 -0.00334 D14 3.13177 0.00012 0.00039 -0.00051 -0.00012 3.13165 D15 -3.12723 -0.00019 -0.00043 -0.00093 -0.00136 -3.12859 D16 0.00764 -0.00021 -0.00044 -0.00079 -0.00124 0.00641 D17 -0.02973 0.00023 0.00048 0.00171 0.00219 -0.02755 D18 3.11393 0.00020 0.00043 0.00150 0.00193 3.11586 D19 -3.12368 -0.00011 -0.00027 0.00060 0.00033 -3.12335 D20 0.01999 -0.00013 -0.00032 0.00039 0.00007 0.02006 D21 -3.11910 -0.00020 -0.00040 -0.00191 -0.00232 -3.12142 D22 0.02241 -0.00022 -0.00046 -0.00191 -0.00237 0.02005 D23 -0.02518 0.00013 0.00035 -0.00082 -0.00047 -0.02565 D24 3.11633 0.00012 0.00029 -0.00082 -0.00052 3.11581 D25 -0.00633 0.00008 0.00016 0.00020 0.00036 -0.00597 D26 2.12417 0.00005 0.00002 0.00067 0.00069 2.12487 D27 -2.13506 0.00003 0.00004 0.00008 0.00011 -2.13495 D28 3.13739 0.00006 0.00011 -0.00001 0.00010 3.13748 D29 -1.01529 0.00003 -0.00003 0.00046 0.00043 -1.01486 D30 1.00865 0.00000 -0.00001 -0.00013 -0.00015 1.00851 D31 -0.00782 -0.00001 0.00004 -0.00065 -0.00061 -0.00843 D32 2.06150 -0.00002 -0.00000 -0.00065 -0.00065 2.06085 D33 -2.08020 -0.00001 -0.00002 -0.00025 -0.00027 -2.08047 D34 -2.07993 0.00002 0.00010 -0.00067 -0.00058 -2.08051 D35 -0.01061 0.00000 0.00005 -0.00067 -0.00062 -0.01123 D36 2.13087 0.00002 0.00003 -0.00026 -0.00023 2.13064 D37 2.06119 0.00001 0.00010 -0.00060 -0.00050 2.06069 D38 -2.15268 0.00000 0.00006 -0.00060 -0.00054 -2.15321 D39 -0.01119 0.00001 0.00004 -0.00019 -0.00015 -0.01135 D40 0.01945 -0.00007 -0.00023 0.00090 0.00067 0.02012 D41 -3.12206 -0.00005 -0.00017 0.00089 0.00072 -3.12133 D42 -2.10903 -0.00004 -0.00010 0.00051 0.00042 -2.10861 D43 1.03265 -0.00003 -0.00004 0.00051 0.00047 1.03312 D44 2.15036 -0.00002 -0.00010 0.00082 0.00072 2.15108 D45 -0.99115 -0.00000 -0.00005 0.00082 0.00077 -0.99038 D46 0.00286 0.00002 0.00008 -0.00064 -0.00056 0.00231 D47 -3.13798 -0.00001 -0.00003 -0.00002 -0.00005 -3.13803 D48 3.14091 0.00004 0.00013 -0.00034 -0.00021 3.14070 D49 0.00006 0.00002 0.00001 0.00029 0.00030 0.00036 D50 0.00348 -0.00002 -0.00010 0.00040 0.00031 0.00378 D51 -3.13915 -0.00003 -0.00016 0.00096 0.00081 -3.13834 D52 -3.13886 0.00000 0.00002 -0.00022 -0.00020 -3.13906 D53 0.00170 -0.00001 -0.00004 0.00034 0.00030 0.00200 D54 -0.00336 -0.00005 -0.00014 0.00024 0.00009 -0.00327 D55 -3.13817 -0.00004 -0.00013 0.00010 -0.00003 -3.13820 D56 3.13926 -0.00005 -0.00008 -0.00032 -0.00041 3.13885 D57 0.00445 -0.00003 -0.00007 -0.00046 -0.00053 0.00392 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005888 0.001800 NO RMS Displacement 0.001798 0.001200 NO Predicted change in Energy=-4.816639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909804 -1.009149 1.610321 2 6 0 0.011668 0.004077 1.373270 3 7 0 1.258013 0.010508 2.080207 4 6 0 1.562496 0.927427 3.097526 5 8 0 0.837080 1.814069 3.467650 6 6 0 2.949833 0.595699 3.626574 7 6 0 3.416991 -0.616489 2.815701 8 6 0 2.272169 -0.934426 1.865577 9 8 0 2.221692 -1.831157 1.063698 10 1 0 4.313256 -0.426305 2.223559 11 1 0 3.616956 -1.499243 3.424423 12 1 0 3.585564 1.473907 3.505861 13 1 0 2.872392 0.401373 4.697162 14 6 0 -2.120814 -1.007137 0.928807 15 6 0 -2.411573 0.008543 0.023755 16 6 0 -1.487452 1.023327 -0.202205 17 6 0 -0.271737 1.022487 0.471130 18 1 0 0.452608 1.809464 0.304416 19 1 0 -1.711318 1.817527 -0.903813 20 1 0 -3.357695 0.009726 -0.503860 21 1 0 -2.838173 -1.798592 1.108068 22 1 0 -0.674950 -1.795636 2.316090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389939 0.000000 3 N 2.441295 1.432890 0.000000 4 C 3.474820 2.496137 1.402993 0.000000 5 O 3.804186 2.888564 2.314091 1.203892 0.000000 6 C 4.640863 3.749694 2.365577 1.521393 2.444055 7 C 4.508689 3.749924 2.365431 2.429455 3.603969 8 C 3.193069 2.496601 1.402669 2.342612 3.490035 9 O 3.283407 2.889312 2.313805 3.490097 4.580808 10 H 5.291137 4.405891 3.089639 3.187960 4.318662 11 H 4.901297 4.411949 3.106586 3.196309 4.325230 12 H 5.474210 4.413737 3.097018 2.134990 2.769717 13 H 5.081650 4.403390 3.099589 2.133400 2.765847 14 C 1.389608 2.401580 3.711845 4.691765 4.811867 15 C 2.410020 2.773681 4.206525 5.107410 5.066959 16 C 2.783861 2.401739 3.711170 4.494397 4.415490 17 C 2.415042 1.389724 2.439951 3.204902 3.291687 18 H 3.392069 2.143898 2.652989 3.132300 3.186517 19 H 3.866961 3.382660 4.581115 5.246032 5.060043 20 H 3.391170 3.856976 5.289817 6.166072 6.051833 21 H 2.143382 3.382535 4.582209 5.545720 5.668018 22 H 1.082510 2.144603 2.655964 3.609969 4.079497 6 7 8 9 10 6 C 0.000000 7 C 1.531389 0.000000 8 C 2.429326 1.521327 0.000000 9 O 3.603908 2.444109 1.204028 0.000000 10 H 2.207231 1.090914 2.133629 2.773720 0.000000 11 H 2.207872 1.090771 2.134823 2.762236 1.754452 12 H 1.090860 2.207826 3.196187 4.329868 2.405129 13 H 1.090834 2.207380 3.187867 4.313891 2.979908 14 C 5.963095 5.863468 4.492341 4.422055 6.588703 15 C 6.486118 6.492902 5.120443 5.092457 7.088833 16 C 5.876386 5.987513 4.716277 4.848540 6.452440 17 C 4.529623 4.667972 3.499349 3.835571 5.117828 18 H 4.329676 4.580324 3.643756 4.118287 4.856581 19 H 6.613894 6.786661 5.577718 5.714242 7.149177 20 H 7.562325 7.570205 6.180698 6.080761 8.153063 21 H 6.751038 6.590937 5.237958 5.060165 7.366847 22 H 4.535957 4.287654 3.103249 3.155992 5.173570 11 12 13 14 15 11 H 0.000000 12 H 2.974431 0.000000 13 H 2.405531 1.754463 0.000000 14 C 6.276327 6.734949 6.412216 0.000000 15 C 7.083863 7.087877 7.065078 1.391138 0.000000 16 C 6.750612 6.299862 6.587781 2.408966 1.390986 17 C 5.495724 4.928706 5.303835 2.783510 2.409797 18 H 5.540314 4.491911 5.209059 3.865955 3.394940 19 H 7.623981 6.900743 7.374742 3.391889 2.150154 20 H 8.145806 8.150493 8.125146 2.148585 1.083295 21 H 6.864678 7.597570 7.094505 1.083116 2.150224 22 H 4.442602 5.500677 4.804163 2.153325 3.394955 16 17 18 19 20 16 C 0.000000 17 C 1.389728 0.000000 18 H 2.153720 1.082498 0.000000 19 H 1.083109 2.143584 2.478398 0.000000 20 H 2.148533 3.391081 4.290778 2.477633 0.000000 21 H 3.391827 3.866623 4.949057 4.288798 2.477545 22 H 3.866331 3.392384 4.279599 4.949422 4.290521 21 22 21 H 0.000000 22 H 2.477672 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6194310 0.5876625 0.4952848 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0041533900 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000086 0.000158 0.000638 Rot= 1.000000 -0.000125 0.000034 -0.000034 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893042337 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348014 -0.000501160 -0.000657202 2 6 -0.000364291 0.001041146 0.000640602 3 7 -0.000376664 -0.001133600 0.000646418 4 6 0.000350525 0.000589021 -0.000622445 5 8 -0.000003956 0.000002169 -0.000009692 6 6 0.000006144 -0.000015811 -0.000006833 7 6 0.000032897 0.000007323 0.000013992 8 6 -0.000010064 -0.000008412 -0.000016274 9 8 0.000016626 0.000015187 0.000015163 10 1 -0.000004252 0.000001186 0.000000555 11 1 -0.000005734 -0.000005910 0.000001572 12 1 -0.000003009 0.000000670 -0.000003182 13 1 -0.000001316 -0.000004627 -0.000006718 14 6 0.000002026 0.000003597 -0.000004714 15 6 0.000000584 -0.000003951 0.000011208 16 6 0.000006631 0.000002995 0.000001385 17 6 0.000004657 0.000000802 0.000003762 18 1 0.000000698 0.000002440 0.000002553 19 1 -0.000001626 -0.000000792 -0.000000713 20 1 0.000001607 0.000000504 -0.000001711 21 1 -0.000001002 -0.000000962 -0.000001672 22 1 0.000001503 0.000008186 -0.000006055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133600 RMS 0.000278981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843809 RMS 0.000121075 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 43 out of 61 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= -4.93D-07 DEPred=-4.82D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.32D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00477 0.00855 0.01776 0.01858 Eigenvalues --- 0.01911 0.02156 0.02228 0.02271 0.02278 Eigenvalues --- 0.02610 0.02763 0.02799 0.03535 0.03638 Eigenvalues --- 0.04750 0.04969 0.05468 0.07514 0.08547 Eigenvalues --- 0.08968 0.10364 0.12757 0.14616 0.14847 Eigenvalues --- 0.15328 0.15955 0.18890 0.19704 0.20896 Eigenvalues --- 0.21504 0.22113 0.24290 0.24872 0.25838 Eigenvalues --- 0.26907 0.28205 0.29985 0.31249 0.34430 Eigenvalues --- 0.34657 0.34715 0.34732 0.35300 0.35569 Eigenvalues --- 0.35613 0.35686 0.35959 0.36293 0.39983 Eigenvalues --- 0.42622 0.43075 0.44809 0.46454 0.46904 Eigenvalues --- 0.48508 0.51327 0.95003 0.992341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.18881716D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00380 -0.00380 Iteration 1 RMS(Cart)= 0.00021023 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62660 0.00001 -0.00000 0.00002 0.00002 2.62662 R2 2.62598 -0.00000 0.00000 -0.00001 -0.00001 2.62597 R3 2.04565 -0.00001 -0.00000 -0.00002 -0.00002 2.04563 R4 2.70777 0.00000 0.00000 0.00001 0.00001 2.70778 R5 2.62620 -0.00001 0.00000 -0.00002 -0.00002 2.62618 R6 2.65127 -0.00001 0.00000 0.00001 0.00001 2.65128 R7 2.65066 0.00001 -0.00000 0.00003 0.00003 2.65069 R8 2.27503 0.00000 -0.00000 0.00000 -0.00000 2.27503 R9 2.87502 0.00001 -0.00000 0.00001 0.00001 2.87503 R10 2.89391 -0.00001 -0.00000 -0.00007 -0.00007 2.89384 R11 2.06143 -0.00000 0.00000 0.00001 0.00001 2.06143 R12 2.06138 -0.00001 0.00000 -0.00001 -0.00001 2.06136 R13 2.87489 0.00001 0.00000 0.00007 0.00007 2.87496 R14 2.06153 -0.00000 -0.00000 -0.00002 -0.00002 2.06151 R15 2.06126 0.00000 -0.00000 0.00002 0.00002 2.06128 R16 2.27528 -0.00002 -0.00000 -0.00003 -0.00003 2.27525 R17 2.62887 -0.00001 0.00000 -0.00001 -0.00001 2.62886 R18 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R19 2.62858 0.00000 -0.00000 -0.00001 -0.00001 2.62857 R20 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R21 2.62621 -0.00000 0.00000 0.00001 0.00001 2.62621 R22 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R23 2.04562 0.00000 -0.00000 -0.00000 -0.00000 2.04562 A1 2.08639 -0.00000 -0.00000 0.00001 0.00001 2.08640 A2 2.09092 -0.00000 0.00000 -0.00002 -0.00002 2.09091 A3 2.10583 0.00000 -0.00000 0.00001 0.00001 2.10584 A4 2.08953 0.00003 0.00000 0.00004 0.00004 2.08957 A5 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A6 2.08789 -0.00003 -0.00000 -0.00005 -0.00005 2.08784 A7 2.15250 -0.00002 -0.00000 -0.00002 -0.00002 2.15247 A8 2.15361 0.00004 0.00000 0.00006 0.00006 2.15367 A9 1.97612 0.00000 -0.00000 -0.00002 -0.00002 1.97610 A10 2.18154 -0.00001 0.00000 -0.00001 -0.00001 2.18153 A11 1.88341 -0.00000 0.00000 -0.00001 -0.00001 1.88340 A12 2.21823 0.00001 -0.00000 0.00002 0.00002 2.21825 A13 1.84070 0.00001 -0.00000 0.00006 0.00006 1.84076 A14 1.89379 -0.00000 -0.00000 -0.00007 -0.00007 1.89372 A15 1.89167 -0.00001 0.00000 0.00001 0.00001 1.89167 A16 1.98327 -0.00004 0.00000 -0.00000 -0.00000 1.98327 A17 1.98266 0.00004 0.00000 0.00000 0.00000 1.98266 A18 1.86857 0.00000 -0.00000 0.00000 -0.00000 1.86857 A19 1.84062 -0.00001 0.00000 -0.00004 -0.00004 1.84058 A20 1.98236 -0.00004 0.00000 0.00007 0.00007 1.98243 A21 1.98344 0.00004 0.00000 -0.00001 -0.00001 1.98343 A22 1.89197 0.00000 -0.00000 0.00002 0.00002 1.89199 A23 1.89374 -0.00000 -0.00000 -0.00010 -0.00010 1.89364 A24 1.86857 0.00000 0.00000 0.00005 0.00005 1.86862 A25 1.88360 0.00000 -0.00000 0.00003 0.00003 1.88363 A26 2.18136 0.00002 0.00000 0.00003 0.00003 2.18139 A27 2.21822 -0.00002 -0.00000 -0.00006 -0.00006 2.21817 A28 2.09702 -0.00000 0.00000 -0.00002 -0.00002 2.09700 A29 2.08859 0.00000 -0.00000 0.00002 0.00002 2.08860 A30 2.09758 0.00000 -0.00000 -0.00000 -0.00000 2.09757 A31 2.09379 0.00000 0.00000 0.00002 0.00002 2.09380 A32 2.09463 -0.00000 -0.00000 -0.00002 -0.00003 2.09460 A33 2.09477 -0.00000 0.00000 0.00001 0.00001 2.09478 A34 2.09674 0.00000 -0.00000 -0.00000 -0.00000 2.09674 A35 2.09770 -0.00000 0.00000 0.00001 0.00001 2.09771 A36 2.08875 0.00000 -0.00000 -0.00001 -0.00001 2.08874 A37 2.08674 -0.00000 0.00000 -0.00001 -0.00001 2.08673 A38 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A39 2.10633 0.00000 -0.00000 -0.00000 -0.00000 2.10632 D1 3.13462 0.00017 0.00000 -0.00000 0.00000 3.13462 D2 0.00938 -0.00015 -0.00000 0.00002 0.00002 0.00940 D3 -0.01612 0.00019 0.00001 -0.00002 -0.00001 -0.01614 D4 -3.14136 -0.00013 0.00000 -0.00000 0.00000 -3.14136 D5 -0.00883 0.00006 0.00000 -0.00004 -0.00003 -0.00887 D6 3.13595 0.00004 0.00000 -0.00004 -0.00004 3.13591 D7 -3.14119 0.00004 -0.00000 -0.00002 -0.00002 -3.14121 D8 0.00358 0.00002 -0.00000 -0.00002 -0.00002 0.00356 D9 -1.88495 -0.00084 -0.00000 0.00000 -0.00000 -1.88495 D10 1.20623 -0.00049 0.00001 0.00053 0.00053 1.20677 D11 1.24045 -0.00053 0.00000 -0.00002 -0.00001 1.24043 D12 -1.95155 -0.00018 0.00001 0.00051 0.00052 -1.95103 D13 -0.00334 0.00015 -0.00000 -0.00001 -0.00001 -0.00336 D14 3.13165 0.00013 -0.00000 -0.00002 -0.00002 3.13164 D15 -3.12859 -0.00017 -0.00001 0.00001 0.00000 -3.12859 D16 0.00641 -0.00019 -0.00000 -0.00000 -0.00001 0.00640 D17 -0.02755 0.00020 0.00001 0.00017 0.00018 -0.02737 D18 3.11586 0.00018 0.00001 0.00025 0.00026 3.11612 D19 -3.12335 -0.00012 0.00000 -0.00032 -0.00031 -3.12366 D20 0.02006 -0.00014 0.00000 -0.00023 -0.00023 0.01983 D21 -3.12142 -0.00018 -0.00001 -0.00006 -0.00007 -3.12148 D22 0.02005 -0.00020 -0.00001 -0.00007 -0.00008 0.01997 D23 -0.02565 0.00014 -0.00000 0.00042 0.00042 -0.02523 D24 3.11581 0.00012 -0.00000 0.00041 0.00041 3.11622 D25 -0.00597 0.00008 0.00000 -0.00005 -0.00005 -0.00603 D26 2.12487 0.00003 0.00000 -0.00006 -0.00006 2.12481 D27 -2.13495 0.00003 0.00000 -0.00009 -0.00009 -2.13504 D28 3.13748 0.00006 0.00000 0.00003 0.00003 3.13752 D29 -1.01486 0.00001 0.00000 0.00002 0.00003 -1.01484 D30 1.00851 0.00001 -0.00000 -0.00001 -0.00001 1.00850 D31 -0.00843 0.00000 -0.00000 0.00028 0.00028 -0.00815 D32 2.06085 -0.00002 -0.00000 0.00032 0.00032 2.06116 D33 -2.08047 -0.00002 -0.00000 0.00044 0.00044 -2.08003 D34 -2.08051 0.00002 -0.00000 0.00034 0.00033 -2.08017 D35 -0.01123 -0.00000 -0.00000 0.00037 0.00037 -0.01086 D36 2.13064 0.00000 -0.00000 0.00049 0.00049 2.13113 D37 2.06069 0.00002 -0.00000 0.00034 0.00033 2.06102 D38 -2.15321 -0.00000 -0.00000 0.00037 0.00037 -2.15285 D39 -0.01135 0.00000 -0.00000 0.00049 0.00049 -0.01086 D40 0.02012 -0.00008 0.00000 -0.00043 -0.00042 0.01970 D41 -3.12133 -0.00006 0.00000 -0.00041 -0.00041 -3.12175 D42 -2.10861 -0.00003 0.00000 -0.00050 -0.00050 -2.10911 D43 1.03312 -0.00001 0.00000 -0.00049 -0.00048 1.03263 D44 2.15108 -0.00003 0.00000 -0.00052 -0.00051 2.15057 D45 -0.99038 -0.00001 0.00000 -0.00050 -0.00050 -0.99088 D46 0.00231 0.00003 -0.00000 0.00005 0.00004 0.00235 D47 -3.13803 -0.00001 -0.00000 -0.00003 -0.00003 -3.13806 D48 3.14070 0.00005 -0.00000 0.00005 0.00005 3.14075 D49 0.00036 0.00001 0.00000 -0.00002 -0.00002 0.00034 D50 0.00378 -0.00003 0.00000 -0.00004 -0.00004 0.00375 D51 -3.13834 -0.00005 0.00000 -0.00003 -0.00003 -3.13837 D52 -3.13906 0.00001 -0.00000 0.00004 0.00003 -3.13903 D53 0.00200 -0.00001 0.00000 0.00005 0.00005 0.00204 D54 -0.00327 -0.00006 0.00000 0.00002 0.00002 -0.00325 D55 -3.13820 -0.00004 -0.00000 0.00003 0.00003 -3.13818 D56 3.13885 -0.00004 -0.00000 0.00001 0.00001 3.13886 D57 0.00392 -0.00002 -0.00000 0.00002 0.00002 0.00393 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.776795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3899 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4329 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3897 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4027 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5214 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5314 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5213 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.204 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5416 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.801 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.6554 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7211 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6449 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6275 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3289 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3927 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.2231 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9932 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.9116 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.0951 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4644 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.5064 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3845 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6333 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.598 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0613 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4597 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5806 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6427 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4022 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.5031 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0609 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.9226 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9826 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.0948 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1504 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6671 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1822 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9651 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0134 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0214 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1343 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1891 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6765 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5614 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7538 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6837 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.6004 -DE/DX = 0.0002 ! ! D2 D(14,1,2,17) 0.5377 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.9239 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) -179.9866 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.506 -DE/DX = 0.0001 ! ! D6 D(2,1,14,21) 179.6765 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.9772 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.2053 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -107.9999 -DE/DX = -0.0008 ! ! D10 D(1,2,3,8) 69.1121 -DE/DX = -0.0005 ! ! D11 D(17,2,3,4) 71.0725 -DE/DX = -0.0005 ! ! D12 D(17,2,3,8) -111.8156 -DE/DX = -0.0002 ! ! D13 D(1,2,17,16) -0.1916 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.4306 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.2552 -DE/DX = -0.0002 ! ! D16 D(3,2,17,18) 0.367 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) -1.5783 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.5257 -DE/DX = 0.0002 ! ! D19 D(8,3,4,5) -178.9546 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 1.1494 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -178.8439 -DE/DX = -0.0002 ! ! D22 D(2,3,8,9) 1.1485 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.4695 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.5229 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.3423 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 121.7459 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.3236 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7645 -DE/DX = 0.0001 ! ! D29 D(5,4,6,12) -58.1473 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.7832 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.4833 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.0778 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.2022 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.2042 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.6431 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.0769 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.0688 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.3701 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.6501 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 1.1529 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -178.8393 -DE/DX = -0.0001 ! ! D42 D(10,7,8,3) -120.8146 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 59.1932 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 123.2478 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -56.7444 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.1322 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.7958 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9488 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0208 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.2169 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8136 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8551 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1144 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.1873 -DE/DX = -0.0001 ! ! D55 D(15,16,17,18) -179.8059 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.843 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.2244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01714203 RMS(Int)= 0.00737500 Iteration 2 RMS(Cart)= 0.00015518 RMS(Int)= 0.00737432 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00737432 Iteration 1 RMS(Cart)= 0.01010679 RMS(Int)= 0.00435172 Iteration 2 RMS(Cart)= 0.00596182 RMS(Int)= 0.00484921 Iteration 3 RMS(Cart)= 0.00351696 RMS(Int)= 0.00552401 Iteration 4 RMS(Cart)= 0.00207479 RMS(Int)= 0.00601182 Iteration 5 RMS(Cart)= 0.00122402 RMS(Int)= 0.00632325 Iteration 6 RMS(Cart)= 0.00072213 RMS(Int)= 0.00651394 Iteration 7 RMS(Cart)= 0.00042603 RMS(Int)= 0.00662864 Iteration 8 RMS(Cart)= 0.00025134 RMS(Int)= 0.00669703 Iteration 9 RMS(Cart)= 0.00014829 RMS(Int)= 0.00673762 Iteration 10 RMS(Cart)= 0.00008748 RMS(Int)= 0.00676165 Iteration 11 RMS(Cart)= 0.00005161 RMS(Int)= 0.00677586 Iteration 12 RMS(Cart)= 0.00003045 RMS(Int)= 0.00678425 Iteration 13 RMS(Cart)= 0.00001797 RMS(Int)= 0.00678920 Iteration 14 RMS(Cart)= 0.00001060 RMS(Int)= 0.00679213 Iteration 15 RMS(Cart)= 0.00000625 RMS(Int)= 0.00679385 Iteration 16 RMS(Cart)= 0.00000369 RMS(Int)= 0.00679487 Iteration 17 RMS(Cart)= 0.00000218 RMS(Int)= 0.00679547 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00679583 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00679604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911744 -0.985804 1.629889 2 6 0 0.027570 -0.001179 1.345519 3 7 0 1.273126 0.018176 2.053632 4 6 0 1.545817 0.901497 3.109473 5 8 0 0.799290 1.761634 3.499801 6 6 0 2.931194 0.576244 3.647365 7 6 0 3.427715 -0.604566 2.808612 8 6 0 2.300291 -0.911997 1.834529 9 8 0 2.271888 -1.789940 1.011020 10 1 0 4.329953 -0.389613 2.234224 11 1 0 3.629478 -1.499652 3.398496 12 1 0 3.552615 1.469159 3.565544 13 1 0 2.842381 0.344352 4.709620 14 6 0 -2.132002 -0.982094 0.965051 15 6 0 -2.418053 0.012279 0.035338 16 6 0 -1.481630 1.006247 -0.228748 17 6 0 -0.256821 1.003234 0.427911 18 1 0 0.475231 1.776917 0.234527 19 1 0 -1.703782 1.787240 -0.945587 20 1 0 -3.371749 0.015616 -0.478474 21 1 0 -2.861085 -1.754277 1.178266 22 1 0 -0.682481 -1.753472 2.357910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390203 0.000000 3 N 2.441556 1.432902 0.000000 4 C 3.433757 2.496284 1.403359 0.000000 5 O 3.737998 2.888597 2.314211 1.203950 0.000000 6 C 4.612849 3.750059 2.366561 1.521310 2.443755 7 C 4.512830 3.750427 2.366444 2.429050 3.603507 8 C 3.219394 2.496794 1.402960 2.341682 3.489189 9 O 3.341429 2.889380 2.313838 3.489200 4.579984 10 H 5.309996 4.410349 3.089190 3.191306 4.323786 11 H 4.900481 4.408387 3.108835 3.192286 4.319284 12 H 5.450148 4.417732 3.096337 2.134825 2.769596 13 H 5.034632 4.399969 3.102132 2.133532 2.765243 14 C 1.389623 2.402228 3.712203 4.655407 4.748208 15 C 2.409923 2.774496 4.206940 5.094436 5.041234 16 C 2.783445 2.402271 3.711364 4.507785 4.435683 17 C 2.414529 1.389867 2.440092 3.232744 3.335723 18 H 3.391661 2.143906 2.653102 3.190271 3.281351 19 H 3.866546 3.383074 4.581144 5.271427 5.101715 20 H 3.391115 3.857797 5.290220 6.151472 6.022692 21 H 2.143465 3.383143 4.582528 5.495770 5.581174 22 H 1.082539 2.144676 2.656261 3.546692 3.981901 6 7 8 9 10 6 C 0.000000 7 C 1.531127 0.000000 8 C 2.428841 1.521327 0.000000 9 O 3.603307 2.443846 1.204059 0.000000 10 H 2.210514 1.090944 2.133581 2.773585 0.000000 11 H 2.204286 1.090803 2.134963 2.761767 1.754531 12 H 1.090943 2.211082 3.199161 4.334464 2.414891 13 H 1.090893 2.203836 3.184088 4.308167 2.979791 14 C 5.937944 5.869557 4.517314 4.477608 6.612011 15 C 6.479138 6.499580 5.133629 5.118153 7.108600 16 C 5.889156 5.993491 4.715898 4.841960 6.464453 17 C 4.550895 4.672105 3.490774 3.812638 5.122625 18 H 4.372737 4.584161 3.622307 4.068585 4.852991 19 H 6.636620 6.793159 5.572031 5.694777 7.159319 20 H 7.554067 7.577748 6.195360 6.109768 8.175521 21 H 6.714035 6.597641 5.270667 5.135821 7.395160 22 H 4.488754 4.291483 3.143078 3.247112 5.196143 11 12 13 14 15 11 H 0.000000 12 H 2.974500 0.000000 13 H 2.395604 1.754575 0.000000 14 C 6.275681 6.714617 6.365983 0.000000 15 C 7.083036 7.087576 7.044952 1.391032 0.000000 16 C 6.749803 6.320962 6.597169 2.408659 1.390900 17 C 5.494737 4.957180 5.326557 2.783227 2.409777 18 H 5.540386 4.545403 5.261378 3.865679 3.394807 19 H 7.623541 6.934061 7.398033 3.391625 2.150089 20 H 8.145189 8.149460 8.101839 2.148526 1.083305 21 H 6.864522 7.564734 7.028814 1.083185 2.150182 22 H 4.442998 5.457085 4.728219 2.153181 3.394764 16 17 18 19 20 16 C 0.000000 17 C 1.389736 0.000000 18 H 2.153569 1.082536 0.000000 19 H 1.083125 2.143562 2.478079 0.000000 20 H 2.148549 3.391120 4.290665 2.477692 0.000000 21 H 3.391619 3.866406 4.948837 4.288642 2.477517 22 H 3.865939 3.391977 4.279334 4.949019 4.290327 21 22 21 H 0.000000 22 H 2.477474 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6199092 0.5843806 0.4975989 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.8152706367 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.22D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005720 0.026200 -0.009754 Rot= 0.999980 -0.005298 0.000008 -0.003400 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892753627 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913805 -0.001100440 -0.001547920 2 6 -0.002092861 0.003377572 0.002485219 3 7 0.000588522 -0.002740209 0.001171180 4 6 -0.000070036 0.001397110 -0.000926175 5 8 0.000048445 -0.000233337 -0.000009457 6 6 -0.000044488 -0.000096774 0.000118510 7 6 -0.000045332 -0.000181449 0.000096959 8 6 0.000025814 0.000213779 -0.000641462 9 8 -0.000130961 -0.000002446 0.000071960 10 1 -0.000027641 0.000276378 0.000146303 11 1 0.000064276 -0.000163179 -0.000279846 12 1 0.000118508 -0.000200528 -0.000184756 13 1 -0.000124500 0.000293533 0.000024325 14 6 0.000026401 -0.000156581 0.000067397 15 6 -0.000007559 0.000137840 0.000089372 16 6 -0.000006185 -0.000010666 -0.000161571 17 6 0.000585866 -0.000740821 -0.000557372 18 1 0.000114888 -0.000048551 -0.000021571 19 1 -0.000018550 0.000001186 0.000021824 20 1 0.000024329 -0.000012420 -0.000019721 21 1 0.000014341 0.000047367 0.000016884 22 1 0.000042920 -0.000057365 0.000039919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377572 RMS 0.000785919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001414926 RMS 0.000267000 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00481 0.00857 0.01776 0.01858 Eigenvalues --- 0.01917 0.02157 0.02229 0.02271 0.02278 Eigenvalues --- 0.02609 0.02763 0.02799 0.03537 0.03640 Eigenvalues --- 0.04751 0.04968 0.05467 0.07514 0.08548 Eigenvalues --- 0.08966 0.10363 0.12757 0.14616 0.14846 Eigenvalues --- 0.15319 0.15955 0.18835 0.19688 0.20891 Eigenvalues --- 0.21502 0.22098 0.24283 0.24862 0.25830 Eigenvalues --- 0.26895 0.28201 0.29942 0.31232 0.34428 Eigenvalues --- 0.34657 0.34714 0.34732 0.35293 0.35569 Eigenvalues --- 0.35613 0.35686 0.35959 0.36292 0.39980 Eigenvalues --- 0.42609 0.43068 0.44778 0.46419 0.46899 Eigenvalues --- 0.48504 0.51202 0.95001 0.992341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68427561D-04 EMin= 6.35574392D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03086995 RMS(Int)= 0.00031925 Iteration 2 RMS(Cart)= 0.00054477 RMS(Int)= 0.00005792 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005792 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000238 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62710 -0.00018 0.00000 -0.00111 -0.00109 2.62601 R2 2.62601 -0.00007 0.00000 0.00003 0.00003 2.62603 R3 2.04570 0.00008 0.00000 0.00029 0.00029 2.04599 R4 2.70779 0.00013 0.00000 0.00126 0.00126 2.70905 R5 2.62647 -0.00032 0.00000 -0.00104 -0.00101 2.62545 R6 2.65196 -0.00019 0.00000 -0.00170 -0.00167 2.65030 R7 2.65121 -0.00029 0.00000 -0.00118 -0.00115 2.65006 R8 2.27514 -0.00020 0.00000 -0.00016 -0.00016 2.27498 R9 2.87486 0.00003 0.00000 0.00072 0.00071 2.87557 R10 2.89341 0.00022 0.00000 0.00073 0.00069 2.89410 R11 2.06158 -0.00008 0.00000 -0.00013 -0.00013 2.06145 R12 2.06149 -0.00003 0.00000 -0.00020 -0.00020 2.06129 R13 2.87489 -0.00002 0.00000 0.00092 0.00091 2.87580 R14 2.06159 -0.00005 0.00000 -0.00017 -0.00017 2.06141 R15 2.06132 -0.00001 0.00000 0.00003 0.00003 2.06135 R16 2.27534 -0.00004 0.00000 -0.00036 -0.00036 2.27498 R17 2.62867 0.00011 0.00000 0.00017 0.00015 2.62882 R18 2.04692 -0.00004 0.00000 -0.00015 -0.00015 2.04678 R19 2.62842 0.00003 0.00000 0.00010 0.00008 2.62850 R20 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 R21 2.62622 0.00004 0.00000 0.00020 0.00020 2.62642 R22 2.04681 -0.00001 0.00000 -0.00005 -0.00005 2.04676 R23 2.04570 0.00005 0.00000 0.00030 0.00030 2.04600 A1 2.08698 -0.00007 0.00000 -0.00042 -0.00039 2.08659 A2 2.09061 0.00001 0.00000 -0.00048 -0.00050 2.09012 A3 2.10553 0.00006 0.00000 0.00095 0.00093 2.10646 A4 2.08956 0.00004 0.00000 -0.00010 -0.00036 2.08920 A5 2.10439 0.00024 0.00000 0.00173 0.00155 2.10595 A6 2.08790 -0.00023 0.00000 0.00029 0.00003 2.08794 A7 2.15222 -0.00033 0.00000 -0.00009 -0.00039 2.15183 A8 2.15350 -0.00016 0.00000 -0.00017 -0.00047 2.15303 A9 1.97420 0.00054 0.00000 0.00345 0.00326 1.97747 A10 2.18111 0.00013 0.00000 0.00004 0.00002 2.18113 A11 1.88430 -0.00034 0.00000 -0.00168 -0.00164 1.88266 A12 2.21777 0.00021 0.00000 0.00165 0.00163 2.21940 A13 1.84056 0.00007 0.00000 0.00049 0.00046 1.84102 A14 1.89359 0.00011 0.00000 -0.00024 -0.00024 1.89335 A15 1.89188 -0.00019 0.00000 0.00013 0.00013 1.89201 A16 1.98822 -0.00033 0.00000 -0.00507 -0.00506 1.98317 A17 1.97783 0.00032 0.00000 0.00476 0.00477 1.98260 A18 1.86857 0.00001 0.00000 -0.00004 -0.00004 1.86853 A19 1.84032 -0.00001 0.00000 0.00005 0.00001 1.84033 A20 1.98740 -0.00033 0.00000 -0.00474 -0.00472 1.98268 A21 1.97858 0.00035 0.00000 0.00476 0.00476 1.98334 A22 1.89188 0.00016 0.00000 0.00046 0.00047 1.89235 A23 1.89390 -0.00016 0.00000 -0.00079 -0.00078 1.89311 A24 1.86861 -0.00000 0.00000 0.00023 0.00023 1.86884 A25 1.88452 -0.00024 0.00000 -0.00152 -0.00149 1.88303 A26 2.18093 0.00001 0.00000 0.00022 0.00020 2.18113 A27 2.21774 0.00023 0.00000 0.00131 0.00129 2.21903 A28 2.09699 -0.00007 0.00000 -0.00058 -0.00059 2.09640 A29 2.08861 0.00003 0.00000 0.00061 0.00061 2.08922 A30 2.09757 0.00004 0.00000 -0.00001 -0.00001 2.09756 A31 2.09358 0.00005 0.00000 0.00083 0.00080 2.09438 A32 2.09468 -0.00002 0.00000 -0.00049 -0.00048 2.09420 A33 2.09491 -0.00003 0.00000 -0.00032 -0.00030 2.09460 A34 2.09681 -0.00009 0.00000 -0.00059 -0.00059 2.09622 A35 2.09769 0.00003 0.00000 0.00010 0.00010 2.09779 A36 2.08868 0.00006 0.00000 0.00049 0.00050 2.08917 A37 2.08732 -0.00005 0.00000 -0.00054 -0.00051 2.08681 A38 2.08985 -0.00005 0.00000 -0.00044 -0.00045 2.08940 A39 2.10601 0.00011 0.00000 0.00098 0.00096 2.10697 D1 3.11384 0.00054 0.00000 0.02090 0.02091 3.13475 D2 0.02783 -0.00057 0.00000 -0.01923 -0.01924 0.00859 D3 -0.03939 0.00064 0.00000 0.02573 0.02573 -0.01366 D4 -3.12540 -0.00047 0.00000 -0.01440 -0.01441 -3.13981 D5 -0.01618 0.00023 0.00000 0.00844 0.00843 -0.00774 D6 3.13100 0.00018 0.00000 0.00569 0.00569 3.13669 D7 3.13715 0.00013 0.00000 0.00358 0.00357 3.14073 D8 0.00115 0.00008 0.00000 0.00083 0.00083 0.00198 D9 -1.78024 -0.00141 0.00000 0.00000 0.00001 -1.78023 D10 1.26863 -0.00065 0.00000 0.04529 0.04527 1.31390 D11 1.30630 -0.00030 0.00000 0.03979 0.03978 1.34608 D12 -1.92802 0.00046 0.00000 0.08508 0.08505 -1.84297 D13 -0.02178 0.00055 0.00000 0.01812 0.01813 -0.00365 D14 3.11569 0.00051 0.00000 0.01745 0.01746 3.13315 D15 -3.10784 -0.00057 0.00000 -0.02196 -0.02197 -3.12982 D16 0.02963 -0.00061 0.00000 -0.02263 -0.02264 0.00699 D17 -0.05190 0.00037 0.00000 0.02634 0.02636 -0.02554 D18 3.09401 0.00032 0.00000 0.02411 0.02413 3.11814 D19 -3.10933 -0.00029 0.00000 -0.01461 -0.01464 -3.12398 D20 0.03657 -0.00034 0.00000 -0.01685 -0.01687 0.01970 D21 -3.09934 -0.00032 0.00000 -0.02245 -0.02246 -3.12181 D22 0.04452 -0.00036 0.00000 -0.02497 -0.02498 0.01954 D23 -0.04198 0.00034 0.00000 0.01855 0.01858 -0.02340 D24 3.10188 0.00030 0.00000 0.01603 0.01606 3.11794 D25 -0.01561 0.00020 0.00000 0.00801 0.00800 -0.00761 D26 2.12090 -0.00008 0.00000 0.00215 0.00215 2.12304 D27 -2.13892 -0.00011 0.00000 0.00205 0.00204 -2.13688 D28 3.13041 0.00015 0.00000 0.00572 0.00571 3.13613 D29 -1.01626 -0.00013 0.00000 -0.00014 -0.00014 -1.01640 D30 1.00710 -0.00016 0.00000 -0.00024 -0.00024 1.00686 D31 -0.00815 0.00000 0.00000 0.00257 0.00257 -0.00558 D32 2.06362 0.00000 0.00000 0.00053 0.00053 2.06415 D33 -2.07750 0.00002 0.00000 0.00088 0.00089 -2.07661 D34 -2.08263 -0.00000 0.00000 0.00538 0.00538 -2.07725 D35 -0.01086 0.00000 0.00000 0.00334 0.00334 -0.00752 D36 2.13120 0.00001 0.00000 0.00370 0.00370 2.13490 D37 2.05849 -0.00001 0.00000 0.00564 0.00564 2.06414 D38 -2.15292 -0.00001 0.00000 0.00360 0.00360 -2.14932 D39 -0.01086 0.00001 0.00000 0.00396 0.00396 -0.00689 D40 0.02929 -0.00020 0.00000 -0.01233 -0.01232 0.01697 D41 -3.11463 -0.00017 0.00000 -0.00975 -0.00974 -3.12437 D42 -2.10518 0.00011 0.00000 -0.00700 -0.00700 -2.11218 D43 1.03408 0.00015 0.00000 -0.00442 -0.00441 1.02967 D44 2.15442 0.00012 0.00000 -0.00711 -0.00711 2.14731 D45 -0.98950 0.00015 0.00000 -0.00452 -0.00452 -0.99403 D46 -0.00130 0.00013 0.00000 0.00332 0.00332 0.00202 D47 -3.13685 -0.00005 0.00000 -0.00188 -0.00188 -3.13873 D48 3.13468 0.00019 0.00000 0.00609 0.00608 3.14076 D49 -0.00087 0.00000 0.00000 0.00088 0.00088 0.00001 D50 0.00740 -0.00016 0.00000 -0.00444 -0.00444 0.00296 D51 -3.13230 -0.00020 0.00000 -0.00649 -0.00648 -3.13878 D52 -3.14024 0.00002 0.00000 0.00076 0.00076 -3.13948 D53 0.00325 -0.00001 0.00000 -0.00128 -0.00128 0.00196 D54 0.00406 -0.00018 0.00000 -0.00621 -0.00621 -0.00215 D55 -3.13337 -0.00014 0.00000 -0.00553 -0.00553 -3.13890 D56 -3.13942 -0.00014 0.00000 -0.00418 -0.00418 3.13959 D57 0.00634 -0.00011 0.00000 -0.00350 -0.00350 0.00284 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.099227 0.001800 NO RMS Displacement 0.030824 0.001200 NO Predicted change in Energy=-8.588637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935812 -0.973608 1.655988 2 6 0 0.010552 0.004395 1.374981 3 7 0 1.257235 0.010676 2.082694 4 6 0 1.537021 0.886924 3.141395 5 8 0 0.787048 1.734263 3.552309 6 6 0 2.934431 0.569541 3.653297 7 6 0 3.433121 -0.591198 2.787582 8 6 0 2.296449 -0.894162 1.822135 9 8 0 2.269362 -1.751357 0.977280 10 1 0 4.324374 -0.350935 2.206289 11 1 0 3.655022 -1.496052 3.354928 12 1 0 3.545287 1.469657 3.571746 13 1 0 2.865282 0.324768 4.714015 14 6 0 -2.146543 -0.971894 0.973918 15 6 0 -2.410745 0.008798 0.023324 16 6 0 -1.461271 0.988507 -0.247572 17 6 0 -0.246474 0.987630 0.427656 18 1 0 0.498712 1.746867 0.226445 19 1 0 -1.664697 1.755086 -0.985190 20 1 0 -3.356326 0.009752 -0.505271 21 1 0 -2.884079 -1.735727 1.187745 22 1 0 -0.720748 -1.731930 2.398223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389626 0.000000 3 N 2.441382 1.433567 0.000000 4 C 3.432625 2.495833 1.402476 0.000000 5 O 3.727848 2.887239 2.313351 1.203866 0.000000 6 C 4.620534 3.749557 2.364764 1.521686 2.445000 7 C 4.529274 3.750220 2.365080 2.430066 3.604757 8 C 3.237504 2.496533 1.402352 2.342957 3.490044 9 O 3.367295 2.888434 2.313245 3.490020 4.580128 10 H 5.325421 4.407538 3.090855 3.189993 4.321168 11 H 4.922916 4.410635 3.104545 3.195325 4.324253 12 H 5.451598 4.412156 3.095333 2.134927 2.770970 13 H 5.048329 4.404687 3.099729 2.133877 2.766819 14 C 1.389637 2.401468 3.712214 4.660666 4.751562 15 C 2.409594 2.773027 4.206553 5.106695 5.065259 16 C 2.783800 2.401545 3.711680 4.526055 4.477744 17 C 2.414630 1.389330 2.440231 3.248904 3.374773 18 H 3.391524 2.143278 2.652428 3.211623 3.338363 19 H 3.866893 3.382571 4.581764 5.294658 5.157557 20 H 3.390712 3.856325 5.289849 6.165424 6.050243 21 H 2.143787 3.382598 4.582722 5.499198 5.577560 22 H 1.082690 2.143980 2.654930 3.536697 3.952197 6 7 8 9 10 6 C 0.000000 7 C 1.531492 0.000000 8 C 2.429527 1.521807 0.000000 9 O 3.604157 2.444892 1.203867 0.000000 10 H 2.207499 1.090853 2.134279 2.773936 0.000000 11 H 2.207929 1.090818 2.134818 2.763774 1.754622 12 H 1.090873 2.207853 3.195054 4.328298 2.405411 13 H 1.090788 2.207391 3.189408 4.316086 2.978962 14 C 5.947385 5.879367 4.523903 4.484171 6.616426 15 C 6.485526 6.492449 5.119447 5.090342 7.089187 16 C 5.891902 5.971826 4.684933 4.787979 6.425670 17 C 4.549474 4.647727 3.457191 3.759463 5.084087 18 H 4.366020 4.542766 3.571151 3.992057 4.791268 19 H 6.638754 6.762145 5.530847 5.623455 7.105620 20 H 7.561790 7.569717 6.179624 6.078473 8.153270 21 H 6.726683 6.616377 5.286640 5.157761 7.410593 22 H 4.498034 4.325217 3.183899 3.310622 5.234238 11 12 13 14 15 11 H 0.000000 12 H 2.975648 0.000000 13 H 2.405450 1.754410 0.000000 14 C 6.293021 6.716160 6.386552 0.000000 15 C 7.082210 7.085177 7.066745 1.391111 0.000000 16 C 6.732570 6.315404 6.616415 2.409317 1.390940 17 C 5.473507 4.949253 5.338097 2.783595 2.409495 18 H 5.501475 4.533156 5.268899 3.866232 3.395155 19 H 7.596443 6.927559 7.419397 3.392153 2.150165 20 H 8.144176 8.147739 8.127028 2.148303 1.083299 21 H 6.893039 7.569326 7.052331 1.083107 2.150183 22 H 4.485342 5.461353 4.738408 2.153878 3.395051 16 17 18 19 20 16 C 0.000000 17 C 1.389844 0.000000 18 H 2.154376 1.082695 0.000000 19 H 1.083100 2.143940 2.479610 0.000000 20 H 2.148395 3.390837 4.291188 2.477523 0.000000 21 H 3.392045 3.866700 4.949326 4.288859 2.477098 22 H 3.866443 3.391766 4.278519 4.949525 4.290688 21 22 21 H 0.000000 22 H 2.478966 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196743 0.5827231 0.4990720 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7641581300 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006260 0.022476 0.010218 Rot= 0.999990 -0.003982 0.000013 -0.001902 Ang= -0.51 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892842341 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317597 -0.000516892 -0.000538408 2 6 -0.000279699 0.001003372 0.000645522 3 7 -0.000343774 -0.001161006 0.000545041 4 6 0.000350368 0.000512205 -0.000598671 5 8 0.000020005 0.000001141 0.000041958 6 6 -0.000008596 0.000092154 0.000088137 7 6 -0.000141144 -0.000061746 -0.000089371 8 6 0.000064528 0.000141363 0.000102113 9 8 -0.000006212 -0.000088865 -0.000098949 10 1 0.000016544 0.000004497 0.000002621 11 1 0.000014944 0.000030439 -0.000002116 12 1 0.000005757 -0.000009751 -0.000002370 13 1 -0.000000042 0.000001698 0.000021668 14 6 0.000011271 0.000032479 0.000006085 15 6 -0.000052082 -0.000043454 -0.000039768 16 6 0.000057651 0.000019624 0.000024712 17 6 -0.000001233 0.000041440 -0.000089440 18 1 -0.000018543 -0.000011663 -0.000006550 19 1 -0.000007851 -0.000006561 -0.000004691 20 1 -0.000000455 0.000018778 -0.000005583 21 1 0.000001719 0.000003602 0.000010005 22 1 -0.000000752 -0.000002854 -0.000011946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161006 RMS 0.000269501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734854 RMS 0.000108004 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 44 out of 61 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= -8.87D-05 DEPred=-8.59D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.8719D+00 4.1087D-01 Trust test= 1.03D+00 RLast= 1.37D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00463 0.00846 0.01775 0.01857 Eigenvalues --- 0.01900 0.02157 0.02224 0.02272 0.02278 Eigenvalues --- 0.02609 0.02762 0.02802 0.03531 0.03636 Eigenvalues --- 0.04751 0.04969 0.05467 0.07514 0.08548 Eigenvalues --- 0.08969 0.10373 0.12762 0.14619 0.14846 Eigenvalues --- 0.15328 0.15955 0.18893 0.19730 0.20899 Eigenvalues --- 0.21506 0.22119 0.24290 0.24880 0.25897 Eigenvalues --- 0.26929 0.28213 0.29966 0.31240 0.34432 Eigenvalues --- 0.34659 0.34714 0.34732 0.35299 0.35569 Eigenvalues --- 0.35613 0.35686 0.35960 0.36295 0.39981 Eigenvalues --- 0.42625 0.43076 0.44821 0.46454 0.46907 Eigenvalues --- 0.48544 0.51334 0.95006 0.992551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.98545071D-07 EMin= 6.34481268D-04 Quartic linear search produced a step of 0.06175. Iteration 1 RMS(Cart)= 0.00271758 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62601 0.00003 -0.00007 0.00006 -0.00000 2.62601 R2 2.62603 0.00002 0.00000 0.00005 0.00005 2.62608 R3 2.04599 -0.00001 0.00002 -0.00001 0.00001 2.04600 R4 2.70905 -0.00002 0.00008 -0.00019 -0.00011 2.70894 R5 2.62545 0.00008 -0.00006 0.00023 0.00017 2.62562 R6 2.65030 0.00003 -0.00010 0.00011 0.00001 2.65030 R7 2.65006 -0.00004 -0.00007 -0.00004 -0.00011 2.64995 R8 2.27498 0.00000 -0.00001 0.00002 0.00001 2.27498 R9 2.87557 -0.00004 0.00004 -0.00011 -0.00006 2.87551 R10 2.89410 0.00005 0.00004 0.00019 0.00023 2.89433 R11 2.06145 -0.00000 -0.00001 -0.00002 -0.00003 2.06143 R12 2.06129 0.00002 -0.00001 0.00007 0.00005 2.06134 R13 2.87580 -0.00007 0.00006 -0.00029 -0.00024 2.87556 R14 2.06141 0.00001 -0.00001 0.00004 0.00003 2.06144 R15 2.06135 -0.00002 0.00000 -0.00007 -0.00006 2.06128 R16 2.27498 0.00013 -0.00002 0.00014 0.00012 2.27510 R17 2.62882 0.00002 0.00001 0.00001 0.00002 2.62884 R18 2.04678 -0.00000 -0.00001 0.00001 0.00000 2.04678 R19 2.62850 0.00003 0.00000 0.00008 0.00008 2.62858 R20 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 R21 2.62642 -0.00002 0.00001 -0.00008 -0.00007 2.62636 R22 2.04676 -0.00000 -0.00000 0.00001 0.00001 2.04677 R23 2.04600 -0.00002 0.00002 -0.00006 -0.00004 2.04596 A1 2.08659 -0.00001 -0.00002 -0.00001 -0.00003 2.08656 A2 2.09012 0.00001 -0.00003 0.00002 -0.00001 2.09011 A3 2.10646 0.00000 0.00006 -0.00001 0.00004 2.10651 A4 2.08920 0.00002 -0.00002 -0.00005 -0.00009 2.08911 A5 2.10595 -0.00001 0.00010 -0.00011 -0.00003 2.10592 A6 2.08794 -0.00000 0.00000 0.00016 0.00014 2.08808 A7 2.15183 0.00002 -0.00002 0.00033 0.00028 2.15211 A8 2.15303 -0.00000 -0.00003 -0.00013 -0.00018 2.15285 A9 1.97747 -0.00001 0.00020 -0.00011 0.00007 1.97754 A10 2.18113 0.00003 0.00000 0.00006 0.00006 2.18119 A11 1.88266 0.00004 -0.00010 0.00023 0.00014 1.88280 A12 2.21940 -0.00007 0.00010 -0.00029 -0.00019 2.21920 A13 1.84102 -0.00007 0.00003 -0.00032 -0.00030 1.84073 A14 1.89335 0.00003 -0.00001 0.00011 0.00010 1.89345 A15 1.89201 0.00002 0.00001 0.00008 0.00009 1.89210 A16 1.98317 -0.00003 -0.00031 0.00018 -0.00013 1.98304 A17 1.98260 0.00006 0.00029 -0.00012 0.00017 1.98277 A18 1.86853 -0.00001 -0.00000 0.00007 0.00007 1.86860 A19 1.84033 0.00005 0.00000 0.00025 0.00025 1.84058 A20 1.98268 -0.00006 -0.00029 0.00008 -0.00021 1.98246 A21 1.98334 0.00002 0.00029 -0.00037 -0.00008 1.98326 A22 1.89235 -0.00001 0.00003 -0.00004 -0.00001 1.89234 A23 1.89311 -0.00001 -0.00005 0.00025 0.00021 1.89332 A24 1.86884 0.00000 0.00001 -0.00014 -0.00013 1.86872 A25 1.88303 -0.00001 -0.00009 -0.00002 -0.00011 1.88291 A26 2.18113 -0.00000 0.00001 -0.00005 -0.00003 2.18110 A27 2.21903 0.00001 0.00008 0.00007 0.00015 2.21917 A28 2.09640 0.00003 -0.00004 0.00015 0.00011 2.09651 A29 2.08922 -0.00002 0.00004 -0.00016 -0.00013 2.08909 A30 2.09756 -0.00001 -0.00000 0.00002 0.00001 2.09758 A31 2.09438 -0.00002 0.00005 -0.00017 -0.00012 2.09426 A32 2.09420 0.00003 -0.00003 0.00023 0.00020 2.09440 A33 2.09460 -0.00001 -0.00002 -0.00007 -0.00008 2.09452 A34 2.09622 0.00002 -0.00004 0.00011 0.00008 2.09629 A35 2.09779 -0.00002 0.00001 -0.00013 -0.00012 2.09767 A36 2.08917 0.00000 0.00003 0.00002 0.00005 2.08922 A37 2.08681 0.00000 -0.00003 0.00003 -0.00000 2.08681 A38 2.08940 0.00001 -0.00003 0.00009 0.00006 2.08946 A39 2.10697 -0.00001 0.00006 -0.00012 -0.00006 2.10691 D1 3.13475 0.00015 0.00129 -0.00015 0.00114 3.13588 D2 0.00859 -0.00014 -0.00119 0.00010 -0.00109 0.00751 D3 -0.01366 0.00018 0.00159 -0.00020 0.00139 -0.01227 D4 -3.13981 -0.00012 -0.00089 0.00006 -0.00083 -3.14065 D5 -0.00774 0.00007 0.00052 0.00034 0.00086 -0.00688 D6 3.13669 0.00004 0.00035 0.00019 0.00054 3.13723 D7 3.14073 0.00005 0.00022 0.00038 0.00060 3.14133 D8 0.00198 0.00002 0.00005 0.00023 0.00028 0.00226 D9 -1.78023 -0.00073 0.00000 0.00000 0.00000 -1.78023 D10 1.31390 -0.00041 0.00280 0.00238 0.00517 1.31908 D11 1.34608 -0.00044 0.00246 -0.00025 0.00220 1.34828 D12 -1.84297 -0.00011 0.00525 0.00213 0.00738 -1.83559 D13 -0.00365 0.00014 0.00112 -0.00038 0.00074 -0.00291 D14 3.13315 0.00012 0.00108 -0.00022 0.00086 3.13401 D15 -3.12982 -0.00016 -0.00136 -0.00013 -0.00149 -3.13130 D16 0.00699 -0.00017 -0.00140 0.00004 -0.00136 0.00562 D17 -0.02554 0.00019 0.00163 0.00119 0.00282 -0.02272 D18 3.11814 0.00016 0.00149 0.00089 0.00239 3.12053 D19 -3.12398 -0.00010 -0.00090 -0.00098 -0.00188 -3.12586 D20 0.01970 -0.00013 -0.00104 -0.00127 -0.00231 0.01739 D21 -3.12181 -0.00017 -0.00139 -0.00101 -0.00240 -3.12421 D22 0.01954 -0.00018 -0.00154 -0.00091 -0.00246 0.01708 D23 -0.02340 0.00013 0.00115 0.00116 0.00231 -0.02109 D24 3.11794 0.00011 0.00099 0.00127 0.00226 3.12020 D25 -0.00761 0.00008 0.00049 0.00083 0.00132 -0.00629 D26 2.12304 0.00002 0.00013 0.00093 0.00106 2.12410 D27 -2.13688 0.00003 0.00013 0.00112 0.00124 -2.13563 D28 3.13613 0.00005 0.00035 0.00053 0.00088 3.13700 D29 -1.01640 -0.00001 -0.00001 0.00062 0.00061 -1.01579 D30 1.00686 0.00001 -0.00001 0.00081 0.00080 1.00766 D31 -0.00558 -0.00000 0.00016 -0.00017 -0.00001 -0.00559 D32 2.06415 -0.00001 0.00003 -0.00001 0.00003 2.06418 D33 -2.07661 -0.00004 0.00005 -0.00043 -0.00038 -2.07699 D34 -2.07725 0.00002 0.00033 -0.00020 0.00013 -2.07712 D35 -0.00752 0.00002 0.00021 -0.00004 0.00017 -0.00736 D36 2.13490 -0.00001 0.00023 -0.00047 -0.00024 2.13466 D37 2.06414 0.00001 0.00035 -0.00035 0.00000 2.06414 D38 -2.14932 0.00001 0.00022 -0.00019 0.00004 -2.14928 D39 -0.00689 -0.00002 0.00024 -0.00061 -0.00037 -0.00726 D40 0.01697 -0.00007 -0.00076 -0.00055 -0.00131 0.01566 D41 -3.12437 -0.00006 -0.00060 -0.00066 -0.00126 -3.12563 D42 -2.11218 -0.00003 -0.00043 -0.00077 -0.00120 -2.11338 D43 1.02967 -0.00001 -0.00027 -0.00087 -0.00114 1.02852 D44 2.14731 -0.00003 -0.00044 -0.00071 -0.00115 2.14616 D45 -0.99403 -0.00001 -0.00028 -0.00082 -0.00110 -0.99512 D46 0.00202 0.00002 0.00021 -0.00049 -0.00029 0.00173 D47 -3.13873 -0.00001 -0.00012 -0.00004 -0.00015 -3.13888 D48 3.14076 0.00004 0.00038 -0.00035 0.00003 3.14079 D49 0.00001 0.00001 0.00005 0.00011 0.00017 0.00018 D50 0.00296 -0.00003 -0.00027 0.00021 -0.00006 0.00290 D51 -3.13878 -0.00004 -0.00040 0.00016 -0.00024 -3.13903 D52 -3.13948 0.00000 0.00005 -0.00025 -0.00020 -3.13968 D53 0.00196 -0.00002 -0.00008 -0.00030 -0.00038 0.00159 D54 -0.00215 -0.00005 -0.00038 0.00023 -0.00016 -0.00231 D55 -3.13890 -0.00004 -0.00034 0.00006 -0.00028 -3.13919 D56 3.13959 -0.00003 -0.00026 0.00028 0.00002 3.13961 D57 0.00284 -0.00002 -0.00022 0.00011 -0.00010 0.00273 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007932 0.001800 NO RMS Displacement 0.002717 0.001200 NO Predicted change in Energy=-5.459488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937986 -0.972710 1.658202 2 6 0 0.009350 0.004353 1.377208 3 7 0 1.255762 0.009561 2.085285 4 6 0 1.536433 0.885597 3.143931 5 8 0 0.786363 1.732047 3.556507 6 6 0 2.934692 0.569072 3.653942 7 6 0 3.433523 -0.589841 2.785654 8 6 0 2.296296 -0.892584 1.820989 9 8 0 2.269624 -1.747717 0.973946 10 1 0 4.323878 -0.347538 2.203800 11 1 0 3.657310 -1.495227 3.351343 12 1 0 3.544567 1.469887 3.572954 13 1 0 2.866990 0.322654 4.714401 14 6 0 -2.147997 -0.970823 0.974805 15 6 0 -2.410199 0.008442 0.022171 16 6 0 -1.459424 0.986827 -0.249167 17 6 0 -0.245532 0.986085 0.427616 18 1 0 0.500627 1.744174 0.225796 19 1 0 -1.661207 1.752158 -0.988534 20 1 0 -3.355120 0.009536 -0.507602 21 1 0 -2.886428 -1.733673 1.189052 22 1 0 -0.724319 -1.730280 2.401615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389624 0.000000 3 N 2.441267 1.433507 0.000000 4 C 3.432702 2.495974 1.402479 0.000000 5 O 3.727284 2.887563 2.313393 1.203869 0.000000 6 C 4.621440 3.749674 2.364856 1.521653 2.444856 7 C 4.530765 3.749900 2.364835 2.429863 3.604558 8 C 3.239367 2.496309 1.402294 2.342967 3.490073 9 O 3.370105 2.888115 2.313226 3.490092 4.580223 10 H 5.326888 4.407067 3.091101 3.189721 4.320707 11 H 4.925089 4.410620 3.103985 3.195225 4.324319 12 H 5.452141 4.412126 3.095859 2.134961 2.770684 13 H 5.049373 4.405030 3.099409 2.133932 2.766969 14 C 1.389662 2.401466 3.712127 4.661161 4.751963 15 C 2.409702 2.773149 4.206626 5.107904 5.067578 16 C 2.783834 2.401592 3.711731 4.527529 4.481301 17 C 2.414686 1.389420 2.440358 3.250210 3.378051 18 H 3.391585 2.143380 2.652698 3.213341 3.342967 19 H 3.866932 3.382650 4.581890 5.296517 5.162209 20 H 3.390877 3.856448 5.289923 6.166722 6.052760 21 H 2.143733 3.382553 4.582557 5.499438 5.577226 22 H 1.082696 2.143975 2.654775 3.536219 3.950144 6 7 8 9 10 6 C 0.000000 7 C 1.531612 0.000000 8 C 2.429754 1.521683 0.000000 9 O 3.604470 2.444918 1.203929 0.000000 10 H 2.207470 1.090869 2.134177 2.773626 0.000000 11 H 2.207957 1.090784 2.134835 2.764315 1.754525 12 H 1.090859 2.207861 3.195126 4.328198 2.405190 13 H 1.090816 2.207639 3.189722 4.316745 2.979060 14 C 5.948342 5.880280 4.524808 4.485414 6.616954 15 C 6.486287 6.491831 5.118465 5.088291 7.087596 16 C 5.892116 5.969669 4.682217 4.783255 6.422162 17 C 4.549385 4.645356 3.454240 3.754751 5.080639 18 H 4.365515 4.538984 3.566730 3.985270 4.785918 19 H 6.638868 6.759122 5.527197 5.617106 7.100772 20 H 7.562623 7.569046 6.178564 6.076237 8.151455 21 H 6.727834 6.618102 5.288421 5.160556 7.412125 22 H 4.499300 4.328480 3.187942 3.316962 5.237881 11 12 13 14 15 11 H 0.000000 12 H 2.975521 0.000000 13 H 2.405665 1.754467 0.000000 14 C 6.294801 6.716601 6.388095 0.000000 15 C 7.082307 7.085416 7.068555 1.391122 0.000000 16 C 6.730916 6.315210 6.617854 2.409280 1.390983 17 C 5.471496 4.948947 5.338957 2.783572 2.409554 18 H 5.497946 4.532579 5.269532 3.866190 3.395163 19 H 7.593858 6.927261 7.421019 3.392093 2.150131 20 H 8.144319 8.147960 8.129085 2.148436 1.083299 21 H 6.895858 7.569906 7.053963 1.083108 2.150202 22 H 4.489532 5.462279 4.739306 2.153932 3.395158 16 17 18 19 20 16 C 0.000000 17 C 1.389809 0.000000 18 H 2.154289 1.082674 0.000000 19 H 1.083104 2.143941 2.479554 0.000000 20 H 2.148383 3.390843 4.291110 2.477372 0.000000 21 H 3.392039 3.866678 4.949285 4.288831 2.477314 22 H 3.866483 3.391835 4.278611 4.949571 4.290876 21 22 21 H 0.000000 22 H 2.478918 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196299 0.5825629 0.4991797 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7520947742 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000457 0.001860 0.000735 Rot= 1.000000 -0.000342 -0.000008 -0.000174 Ang= -0.04 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. SCF Done: E(RB3LYP) = -591.892842928 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289765 -0.000435231 -0.000511915 2 6 -0.000291852 0.000903369 0.000509703 3 7 -0.000286057 -0.001003932 0.000502008 4 6 0.000294257 0.000489919 -0.000508343 5 8 -0.000002720 0.000009572 0.000007191 6 6 -0.000012394 0.000018868 0.000000998 7 6 -0.000029245 -0.000021305 -0.000029455 8 6 0.000018511 0.000059340 0.000068646 9 8 0.000010403 -0.000025309 -0.000027239 10 1 0.000009192 -0.000003659 0.000001070 11 1 0.000009097 0.000002195 0.000004407 12 1 0.000000844 -0.000002376 0.000000797 13 1 0.000001708 -0.000005982 -0.000002777 14 6 -0.000005970 0.000003071 -0.000011238 15 6 -0.000006714 -0.000014036 0.000007448 16 6 0.000018372 0.000007247 0.000007307 17 6 -0.000008094 0.000012804 -0.000009065 18 1 -0.000003026 -0.000000373 -0.000001162 19 1 0.000000238 -0.000001709 -0.000001040 20 1 0.000000578 0.000001350 0.000000611 21 1 -0.000002212 0.000000861 -0.000000259 22 1 -0.000004680 0.000005317 -0.000007694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003932 RMS 0.000234771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689747 RMS 0.000099114 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 44 out of 61 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= -5.88D-07 DEPred=-5.46D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.26D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00427 0.00842 0.01775 0.01854 Eigenvalues --- 0.01938 0.02160 0.02230 0.02272 0.02279 Eigenvalues --- 0.02610 0.02763 0.02806 0.03544 0.03639 Eigenvalues --- 0.04753 0.04957 0.05453 0.07504 0.08548 Eigenvalues --- 0.08971 0.10381 0.12743 0.14627 0.14839 Eigenvalues --- 0.15346 0.15955 0.18899 0.19771 0.20882 Eigenvalues --- 0.21472 0.22128 0.24557 0.24809 0.25566 Eigenvalues --- 0.26936 0.28210 0.29642 0.31210 0.34452 Eigenvalues --- 0.34656 0.34719 0.34734 0.35440 0.35571 Eigenvalues --- 0.35613 0.35695 0.35951 0.36294 0.40011 Eigenvalues --- 0.42649 0.43069 0.44829 0.46594 0.46883 Eigenvalues --- 0.48399 0.51753 0.94612 0.990371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.40483768D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10791 -0.10791 Iteration 1 RMS(Cart)= 0.00027919 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62601 0.00001 -0.00000 0.00001 0.00001 2.62601 R2 2.62608 0.00001 0.00001 0.00002 0.00002 2.62610 R3 2.04600 -0.00001 0.00000 -0.00002 -0.00002 2.04598 R4 2.70894 0.00002 -0.00001 0.00005 0.00004 2.70897 R5 2.62562 0.00001 0.00002 0.00001 0.00003 2.62565 R6 2.65030 -0.00001 0.00000 0.00001 0.00001 2.65031 R7 2.64995 -0.00000 -0.00001 -0.00002 -0.00003 2.64992 R8 2.27498 0.00001 0.00000 0.00001 0.00001 2.27499 R9 2.87551 -0.00001 -0.00001 -0.00002 -0.00003 2.87548 R10 2.89433 0.00000 0.00002 -0.00001 0.00002 2.89435 R11 2.06143 -0.00000 -0.00000 -0.00000 -0.00001 2.06142 R12 2.06134 -0.00000 0.00001 -0.00001 -0.00000 2.06134 R13 2.87556 -0.00003 -0.00003 -0.00008 -0.00011 2.87545 R14 2.06144 0.00001 0.00000 0.00001 0.00002 2.06146 R15 2.06128 0.00000 -0.00001 0.00001 0.00001 2.06129 R16 2.27510 0.00004 0.00001 0.00003 0.00004 2.27514 R17 2.62884 -0.00001 0.00000 -0.00003 -0.00002 2.62881 R18 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R19 2.62858 0.00001 0.00001 0.00001 0.00002 2.62860 R20 2.04714 -0.00000 0.00000 -0.00000 -0.00000 2.04714 R21 2.62636 -0.00001 -0.00001 -0.00002 -0.00003 2.62633 R22 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R23 2.04596 -0.00000 -0.00000 -0.00001 -0.00001 2.04595 A1 2.08656 0.00000 -0.00000 0.00002 0.00001 2.08657 A2 2.09011 0.00000 -0.00000 0.00002 0.00002 2.09012 A3 2.10651 -0.00000 0.00000 -0.00004 -0.00003 2.10648 A4 2.08911 0.00003 -0.00001 0.00006 0.00005 2.08917 A5 2.10592 -0.00001 -0.00000 -0.00002 -0.00002 2.10590 A6 2.08808 -0.00002 0.00002 -0.00005 -0.00003 2.08805 A7 2.15211 -0.00001 0.00003 -0.00001 0.00002 2.15214 A8 2.15285 0.00003 -0.00002 0.00007 0.00005 2.15291 A9 1.97754 -0.00001 0.00001 -0.00006 -0.00005 1.97749 A10 2.18119 0.00000 0.00001 0.00003 0.00003 2.18122 A11 1.88280 0.00000 0.00001 -0.00000 0.00001 1.88281 A12 2.21920 -0.00001 -0.00002 -0.00003 -0.00005 2.21916 A13 1.84073 0.00000 -0.00003 0.00003 -0.00000 1.84072 A14 1.89345 0.00000 0.00001 0.00001 0.00002 1.89347 A15 1.89210 0.00000 0.00001 0.00000 0.00001 1.89211 A16 1.98304 -0.00003 -0.00001 0.00003 0.00002 1.98305 A17 1.98277 0.00003 0.00002 -0.00008 -0.00006 1.98271 A18 1.86860 0.00000 0.00001 0.00000 0.00001 1.86861 A19 1.84058 -0.00001 0.00003 -0.00005 -0.00002 1.84056 A20 1.98246 -0.00003 -0.00002 0.00005 0.00003 1.98249 A21 1.98326 0.00003 -0.00001 -0.00002 -0.00003 1.98323 A22 1.89234 0.00000 -0.00000 0.00003 0.00003 1.89237 A23 1.89332 0.00001 0.00002 0.00006 0.00008 1.89340 A24 1.86872 -0.00000 -0.00001 -0.00006 -0.00007 1.86865 A25 1.88291 0.00002 -0.00001 0.00008 0.00007 1.88299 A26 2.18110 0.00000 -0.00000 -0.00001 -0.00001 2.18109 A27 2.21917 -0.00002 0.00002 -0.00007 -0.00006 2.21911 A28 2.09651 -0.00000 0.00001 -0.00001 -0.00000 2.09651 A29 2.08909 0.00000 -0.00001 0.00001 -0.00000 2.08909 A30 2.09758 -0.00000 0.00000 -0.00000 0.00000 2.09758 A31 2.09426 0.00000 -0.00001 0.00000 -0.00001 2.09425 A32 2.09440 0.00000 0.00002 -0.00001 0.00001 2.09441 A33 2.09452 -0.00000 -0.00001 0.00001 0.00000 2.09452 A34 2.09629 0.00000 0.00001 0.00001 0.00002 2.09631 A35 2.09767 -0.00000 -0.00001 0.00001 -0.00000 2.09767 A36 2.08922 -0.00000 0.00001 -0.00002 -0.00002 2.08921 A37 2.08681 0.00000 -0.00000 -0.00000 -0.00000 2.08681 A38 2.08946 0.00000 0.00001 0.00003 0.00004 2.08949 A39 2.10691 -0.00000 -0.00001 -0.00003 -0.00004 2.10688 D1 3.13588 0.00014 0.00012 -0.00010 0.00002 3.13590 D2 0.00751 -0.00012 -0.00012 0.00012 -0.00000 0.00750 D3 -0.01227 0.00015 0.00015 -0.00015 0.00000 -0.01226 D4 -3.14065 -0.00010 -0.00009 0.00007 -0.00002 -3.14066 D5 -0.00688 0.00005 0.00009 -0.00010 -0.00001 -0.00689 D6 3.13723 0.00003 0.00006 -0.00003 0.00003 3.13726 D7 3.14133 0.00003 0.00006 -0.00006 0.00000 3.14134 D8 0.00226 0.00002 0.00003 0.00001 0.00004 0.00230 D9 -1.78023 -0.00069 0.00000 0.00000 -0.00000 -1.78023 D10 1.31908 -0.00040 0.00056 0.00011 0.00067 1.31975 D11 1.34828 -0.00044 0.00024 -0.00022 0.00002 1.34830 D12 -1.83559 -0.00015 0.00080 -0.00011 0.00069 -1.83490 D13 -0.00291 0.00012 0.00008 -0.00008 -0.00000 -0.00292 D14 3.13401 0.00010 0.00009 -0.00006 0.00003 3.13404 D15 -3.13130 -0.00014 -0.00016 0.00014 -0.00002 -3.13132 D16 0.00562 -0.00015 -0.00015 0.00016 0.00001 0.00563 D17 -0.02272 0.00017 0.00030 0.00007 0.00038 -0.02234 D18 3.12053 0.00015 0.00026 0.00010 0.00036 3.12088 D19 -3.12586 -0.00010 -0.00020 -0.00003 -0.00023 -3.12609 D20 0.01739 -0.00011 -0.00025 -0.00001 -0.00026 0.01713 D21 -3.12421 -0.00015 -0.00026 -0.00005 -0.00030 -3.12451 D22 0.01708 -0.00016 -0.00027 0.00001 -0.00026 0.01682 D23 -0.02109 0.00011 0.00025 0.00006 0.00031 -0.02078 D24 3.12020 0.00010 0.00024 0.00011 0.00035 3.12056 D25 -0.00629 0.00006 0.00014 -0.00005 0.00010 -0.00619 D26 2.12410 0.00003 0.00011 0.00001 0.00013 2.12423 D27 -2.13563 0.00003 0.00013 0.00003 0.00016 -2.13547 D28 3.13700 0.00005 0.00009 -0.00002 0.00007 3.13708 D29 -1.01579 0.00001 0.00007 0.00004 0.00010 -1.01569 D30 1.00766 0.00001 0.00009 0.00005 0.00014 1.00779 D31 -0.00559 0.00000 -0.00000 0.00008 0.00008 -0.00551 D32 2.06418 -0.00001 0.00000 0.00011 0.00011 2.06429 D33 -2.07699 -0.00002 -0.00004 0.00005 0.00001 -2.07698 D34 -2.07712 0.00002 0.00001 0.00002 0.00004 -2.07708 D35 -0.00736 0.00000 0.00002 0.00006 0.00007 -0.00728 D36 2.13466 -0.00000 -0.00003 -0.00000 -0.00003 2.13464 D37 2.06414 0.00002 0.00000 0.00005 0.00006 2.06420 D38 -2.14928 0.00000 0.00000 0.00009 0.00009 -2.14919 D39 -0.00726 -0.00000 -0.00004 0.00003 -0.00001 -0.00727 D40 0.01566 -0.00006 -0.00014 -0.00008 -0.00022 0.01543 D41 -3.12563 -0.00005 -0.00014 -0.00014 -0.00027 -3.12590 D42 -2.11338 -0.00003 -0.00013 -0.00013 -0.00026 -2.11364 D43 1.02852 -0.00001 -0.00012 -0.00018 -0.00031 1.02822 D44 2.14616 -0.00003 -0.00012 -0.00011 -0.00023 2.14593 D45 -0.99512 -0.00001 -0.00012 -0.00016 -0.00028 -0.99540 D46 0.00173 0.00002 -0.00003 0.00006 0.00002 0.00176 D47 -3.13888 -0.00001 -0.00002 0.00004 0.00003 -3.13885 D48 3.14079 0.00004 0.00000 -0.00002 -0.00001 3.14078 D49 0.00018 0.00001 0.00002 -0.00003 -0.00001 0.00017 D50 0.00290 -0.00002 -0.00001 -0.00002 -0.00003 0.00287 D51 -3.13903 -0.00004 -0.00003 -0.00002 -0.00005 -3.13907 D52 -3.13968 0.00001 -0.00002 -0.00001 -0.00003 -3.13971 D53 0.00159 -0.00001 -0.00004 -0.00001 -0.00005 0.00154 D54 -0.00231 -0.00005 -0.00002 0.00003 0.00002 -0.00229 D55 -3.13919 -0.00003 -0.00003 0.00001 -0.00002 -3.13920 D56 3.13961 -0.00003 0.00000 0.00003 0.00003 3.13965 D57 0.00273 -0.00002 -0.00001 0.00001 0.00000 0.00274 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.909100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4335 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5217 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5316 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5217 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2039 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5508 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7542 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.6939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6975 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6601 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6382 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.307 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3494 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9728 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8763 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1509 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4659 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4866 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4092 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6197 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6042 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0629 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4577 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5868 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6325 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4231 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4791 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0696 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.883 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9678 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1492 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1215 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6962 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1822 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9923 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0005 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0072 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1087 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1876 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7037 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5652 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7172 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7171 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.6729 -DE/DX = 0.0001 ! ! D2 D(14,1,2,17) 0.43 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.7029 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) -179.9458 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.3944 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.75 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.985 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.1295 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -101.9998 -DE/DX = -0.0007 ! ! D10 D(1,2,3,8) 75.5776 -DE/DX = -0.0004 ! ! D11 D(17,2,3,4) 77.2509 -DE/DX = -0.0004 ! ! D12 D(17,2,3,8) -105.1717 -DE/DX = -0.0002 ! ! D13 D(1,2,17,16) -0.167 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.5655 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.4103 -DE/DX = -0.0001 ! ! D16 D(3,2,17,18) 0.3222 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) -1.3017 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.793 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) -179.0984 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 0.9963 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.0039 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) 0.9788 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.2083 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.7745 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.3602 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 121.7021 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.3628 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7371 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.2005 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.7345 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.3202 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.2686 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.0028 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.0102 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.4215 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.3071 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.2665 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.1447 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.4161 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.8971 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -179.0852 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.0877 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.93 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.9659 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.0163 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0992 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.8446 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.954 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0102 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.1659 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.8529 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.8903 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0908 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.1323 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.8621 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.8865 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.1567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01708656 RMS(Int)= 0.00737567 Iteration 2 RMS(Cart)= 0.00015553 RMS(Int)= 0.00737500 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00737500 Iteration 1 RMS(Cart)= 0.01007413 RMS(Int)= 0.00435303 Iteration 2 RMS(Cart)= 0.00594311 RMS(Int)= 0.00485062 Iteration 3 RMS(Cart)= 0.00350644 RMS(Int)= 0.00552574 Iteration 4 RMS(Cart)= 0.00206894 RMS(Int)= 0.00601391 Iteration 5 RMS(Cart)= 0.00122082 RMS(Int)= 0.00632564 Iteration 6 RMS(Cart)= 0.00072038 RMS(Int)= 0.00651656 Iteration 7 RMS(Cart)= 0.00042509 RMS(Int)= 0.00663142 Iteration 8 RMS(Cart)= 0.00025085 RMS(Int)= 0.00669993 Iteration 9 RMS(Cart)= 0.00014802 RMS(Int)= 0.00674060 Iteration 10 RMS(Cart)= 0.00008735 RMS(Int)= 0.00676468 Iteration 11 RMS(Cart)= 0.00005155 RMS(Int)= 0.00677892 Iteration 12 RMS(Cart)= 0.00003042 RMS(Int)= 0.00678733 Iteration 13 RMS(Cart)= 0.00001795 RMS(Int)= 0.00679230 Iteration 14 RMS(Cart)= 0.00001059 RMS(Int)= 0.00679523 Iteration 15 RMS(Cart)= 0.00000625 RMS(Int)= 0.00679696 Iteration 16 RMS(Cart)= 0.00000369 RMS(Int)= 0.00679798 Iteration 17 RMS(Cart)= 0.00000218 RMS(Int)= 0.00679859 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00679894 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00679915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939509 -0.947818 1.677400 2 6 0 0.024592 -0.001531 1.350629 3 7 0 1.270168 0.017579 2.059988 4 6 0 1.519920 0.858031 3.155048 5 8 0 0.749158 1.676041 3.586608 6 6 0 2.916505 0.548741 3.673734 7 6 0 3.444171 -0.576608 2.779062 8 6 0 2.323741 -0.868500 1.791809 9 8 0 2.318695 -1.703544 0.924462 10 1 0 4.339278 -0.309654 2.215485 11 1 0 3.671369 -1.492923 3.325515 12 1 0 3.511141 1.462412 3.631868 13 1 0 2.839100 0.265052 4.724232 14 6 0 -2.158389 -0.944122 1.009902 15 6 0 -2.416442 0.012028 0.033112 16 6 0 -1.454228 0.967946 -0.275173 17 6 0 -0.231621 0.965013 0.385710 18 1 0 0.521617 1.708666 0.157964 19 1 0 -1.654667 1.718877 -1.029545 20 1 0 -3.368644 0.015420 -0.483467 21 1 0 -2.907801 -1.686119 1.257075 22 1 0 -0.730951 -1.684988 2.442498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389867 0.000000 3 N 2.441523 1.433532 0.000000 4 C 3.390181 2.496153 1.402816 0.000000 5 O 3.658047 2.887706 2.313550 1.203934 0.000000 6 C 4.592807 3.750037 2.365741 1.521560 2.444543 7 C 4.535207 3.750287 2.365674 2.429465 3.604116 8 C 3.266218 2.496469 1.402523 2.342105 3.489312 9 O 3.428400 2.888143 2.313242 3.489301 4.579526 10 H 5.344378 4.411284 3.090420 3.192969 4.325728 11 H 4.926826 4.407199 3.106274 3.191359 4.318543 12 H 5.425628 4.416243 3.095208 2.134853 2.770602 13 H 5.003211 4.401558 3.101771 2.134056 2.766394 14 C 1.389689 2.402079 3.712486 4.623783 4.685990 15 C 2.409630 2.773930 4.207060 5.094816 5.041557 16 C 2.783456 2.402088 3.711941 4.541371 4.502184 17 C 2.414227 1.389576 2.440535 3.278502 3.422461 18 H 3.391236 2.143422 2.652886 3.271499 3.436341 19 H 3.866557 3.383038 4.581953 5.322582 5.204717 20 H 3.390851 3.857234 5.290345 6.151979 6.023244 21 H 2.143814 3.383123 4.582869 5.447910 5.486729 22 H 1.082724 2.144073 2.655094 3.470028 3.846586 6 7 8 9 10 6 C 0.000000 7 C 1.531430 0.000000 8 C 2.429317 1.521589 0.000000 9 O 3.603978 2.444631 1.203999 0.000000 10 H 2.210795 1.090917 2.134057 2.773522 0.000000 11 H 2.204419 1.090808 2.135008 2.763900 1.754536 12 H 1.090935 2.211191 3.198263 4.333042 2.414988 13 H 1.090879 2.204130 3.185850 4.310967 2.979032 14 C 5.922769 5.886737 4.550449 4.541839 6.638950 15 C 6.479392 6.498732 5.132025 5.114608 7.106756 16 C 5.905328 5.975643 4.681665 4.776078 6.434310 17 C 4.571114 4.649320 3.445106 3.730357 5.085860 18 H 4.409258 4.542462 3.543851 3.931944 4.783466 19 H 6.662257 6.765566 5.521076 5.596312 7.111437 20 H 7.554459 7.576876 6.193661 6.105975 8.173254 21 H 6.690096 6.625331 5.321980 5.237098 7.438640 22 H 4.450778 4.332831 3.228187 3.406629 5.258356 11 12 13 14 15 11 H 0.000000 12 H 2.975488 0.000000 13 H 2.395737 1.754585 0.000000 14 C 6.296771 6.694004 6.342968 0.000000 15 C 7.082813 7.084554 7.049209 1.391019 0.000000 16 C 6.729975 6.337536 6.627275 2.408997 1.390926 17 C 5.469665 4.979279 5.361161 2.783317 2.409554 18 H 5.495861 4.589761 5.320296 3.865943 3.395049 19 H 7.592685 6.962767 7.444024 3.391850 2.150088 20 H 8.145258 8.146240 8.106697 2.148392 1.083307 21 H 6.899366 7.533639 6.989644 1.083177 2.150168 22 H 4.494111 5.414432 4.664143 2.153786 3.394979 16 17 18 19 20 16 C 0.000000 17 C 1.389799 0.000000 18 H 2.154121 1.082707 0.000000 19 H 1.083121 2.143902 2.479212 0.000000 20 H 2.148414 3.390886 4.290996 2.477435 0.000000 21 H 3.391861 3.866487 4.949093 4.288703 2.477317 22 H 3.866125 3.391492 4.278424 4.949205 4.290697 21 22 21 H 0.000000 22 H 2.478690 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6200797 0.5801190 0.5009108 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6197309446 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005818 0.026082 -0.009418 Rot= 0.999980 -0.005297 0.000063 -0.003404 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892600762 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813202 -0.001118612 -0.001324031 2 6 -0.001891849 0.003402806 0.002336040 3 7 0.000480895 -0.002681526 0.000905226 4 6 -0.000078872 0.001236550 -0.000748775 5 8 0.000055022 -0.000217870 0.000018757 6 6 -0.000053099 -0.000101964 0.000098007 7 6 -0.000052984 -0.000180357 0.000077418 8 6 0.000087492 0.000302004 -0.000548655 9 8 -0.000097424 -0.000030221 0.000058041 10 1 -0.000028752 0.000267692 0.000161594 11 1 0.000071991 -0.000147225 -0.000284487 12 1 0.000128041 -0.000189239 -0.000192450 13 1 -0.000129378 0.000287230 0.000042521 14 6 0.000022900 -0.000117458 0.000069065 15 6 -0.000024046 0.000132276 0.000073972 16 6 0.000009676 -0.000045845 -0.000148085 17 6 0.000568480 -0.000734508 -0.000613568 18 1 0.000076571 -0.000062699 -0.000019119 19 1 -0.000012776 0.000002364 0.000021969 20 1 0.000020319 -0.000015383 -0.000018332 21 1 0.000019035 0.000049070 0.000017424 22 1 0.000015556 -0.000037086 0.000017469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402806 RMS 0.000747381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207571 RMS 0.000240072 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00430 0.00843 0.01776 0.01854 Eigenvalues --- 0.01944 0.02160 0.02231 0.02272 0.02279 Eigenvalues --- 0.02610 0.02763 0.02806 0.03545 0.03642 Eigenvalues --- 0.04755 0.04956 0.05452 0.07504 0.08548 Eigenvalues --- 0.08969 0.10380 0.12743 0.14627 0.14839 Eigenvalues --- 0.15337 0.15955 0.18847 0.19756 0.20878 Eigenvalues --- 0.21473 0.22111 0.24549 0.24796 0.25563 Eigenvalues --- 0.26924 0.28205 0.29602 0.31190 0.34450 Eigenvalues --- 0.34655 0.34719 0.34734 0.35433 0.35570 Eigenvalues --- 0.35613 0.35694 0.35951 0.36293 0.40008 Eigenvalues --- 0.42638 0.43062 0.44797 0.46564 0.46880 Eigenvalues --- 0.48396 0.51627 0.94610 0.990371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.92592670D-04 EMin= 6.35405292D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03594170 RMS(Int)= 0.00042817 Iteration 2 RMS(Cart)= 0.00073058 RMS(Int)= 0.00008092 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008092 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62647 -0.00014 0.00000 -0.00095 -0.00093 2.62554 R2 2.62613 -0.00007 0.00000 0.00027 0.00027 2.62640 R3 2.04605 0.00004 0.00000 0.00001 0.00001 2.04607 R4 2.70898 0.00011 0.00000 0.00138 0.00138 2.71037 R5 2.62592 -0.00023 0.00000 -0.00046 -0.00043 2.62549 R6 2.65094 -0.00014 0.00000 -0.00151 -0.00145 2.64948 R7 2.65038 -0.00021 0.00000 -0.00129 -0.00124 2.64915 R8 2.27511 -0.00018 0.00000 -0.00001 -0.00001 2.27510 R9 2.87533 0.00001 0.00000 0.00028 0.00026 2.87560 R10 2.89398 0.00017 0.00000 0.00084 0.00078 2.89476 R11 2.06157 -0.00008 0.00000 -0.00022 -0.00022 2.06135 R12 2.06146 -0.00002 0.00000 -0.00018 -0.00018 2.06128 R13 2.87539 -0.00004 0.00000 -0.00041 -0.00043 2.87496 R14 2.06154 -0.00004 0.00000 0.00003 0.00003 2.06156 R15 2.06133 -0.00000 0.00000 0.00006 0.00006 2.06139 R16 2.27523 -0.00002 0.00000 0.00016 0.00016 2.27539 R17 2.62864 0.00010 0.00000 -0.00014 -0.00016 2.62848 R18 2.04691 -0.00004 0.00000 -0.00012 -0.00012 2.04679 R19 2.62847 0.00002 0.00000 0.00032 0.00029 2.62876 R20 2.04715 -0.00001 0.00000 -0.00005 -0.00005 2.04710 R21 2.62634 0.00003 0.00000 -0.00014 -0.00014 2.62620 R22 2.04680 -0.00001 0.00000 -0.00005 -0.00005 2.04675 R23 2.04602 0.00001 0.00000 0.00011 0.00011 2.04613 A1 2.08710 -0.00007 0.00000 -0.00025 -0.00021 2.08688 A2 2.08987 0.00003 0.00000 -0.00019 -0.00022 2.08965 A3 2.10618 0.00003 0.00000 0.00049 0.00046 2.10665 A4 2.08915 0.00002 0.00000 0.00034 0.00005 2.08920 A5 2.10474 0.00020 0.00000 0.00129 0.00109 2.10584 A6 2.08811 -0.00018 0.00000 0.00029 -0.00000 2.08811 A7 2.15191 -0.00029 0.00000 0.00052 0.00005 2.15196 A8 2.15276 -0.00009 0.00000 0.00060 0.00013 2.15289 A9 1.97581 0.00042 0.00000 0.00253 0.00224 1.97805 A10 2.18085 0.00013 0.00000 0.00043 0.00039 2.18124 A11 1.88361 -0.00028 0.00000 -0.00123 -0.00117 1.88244 A12 2.21873 0.00015 0.00000 0.00082 0.00078 2.21951 A13 1.84053 0.00007 0.00000 0.00033 0.00028 1.84081 A14 1.89334 0.00011 0.00000 0.00014 0.00015 1.89348 A15 1.89231 -0.00018 0.00000 0.00020 0.00021 1.89252 A16 1.98800 -0.00032 0.00000 -0.00485 -0.00483 1.98317 A17 1.97788 0.00031 0.00000 0.00418 0.00419 1.98207 A18 1.86861 0.00001 0.00000 0.00007 0.00007 1.86868 A19 1.84035 -0.00001 0.00000 -0.00011 -0.00017 1.84018 A20 1.98745 -0.00032 0.00000 -0.00456 -0.00454 1.98291 A21 1.97837 0.00034 0.00000 0.00452 0.00452 1.98290 A22 1.89224 0.00016 0.00000 0.00063 0.00064 1.89289 A23 1.89364 -0.00016 0.00000 0.00023 0.00024 1.89388 A24 1.86865 -0.00001 0.00000 -0.00062 -0.00062 1.86802 A25 1.88377 -0.00018 0.00000 -0.00062 -0.00057 1.88320 A26 2.18068 0.00002 0.00000 0.00010 0.00007 2.18075 A27 2.21873 0.00017 0.00000 0.00053 0.00051 2.21924 A28 2.09651 -0.00004 0.00000 -0.00040 -0.00041 2.09610 A29 2.08909 0.00002 0.00000 0.00040 0.00041 2.08950 A30 2.09758 0.00003 0.00000 0.00000 0.00001 2.09758 A31 2.09405 0.00003 0.00000 0.00050 0.00046 2.09452 A32 2.09447 -0.00001 0.00000 -0.00026 -0.00025 2.09423 A33 2.09464 -0.00002 0.00000 -0.00021 -0.00020 2.09444 A34 2.09637 -0.00007 0.00000 -0.00022 -0.00023 2.09615 A35 2.09766 0.00003 0.00000 0.00005 0.00005 2.09771 A36 2.08915 0.00004 0.00000 0.00017 0.00018 2.08933 A37 2.08733 -0.00005 0.00000 -0.00050 -0.00046 2.08688 A38 2.08925 -0.00004 0.00000 0.00007 0.00005 2.08930 A39 2.10660 0.00008 0.00000 0.00043 0.00041 2.10701 D1 3.11512 0.00051 0.00000 0.02224 0.02225 3.13737 D2 0.02594 -0.00054 0.00000 -0.02026 -0.02027 0.00567 D3 -0.03552 0.00061 0.00000 0.02736 0.02736 -0.00816 D4 -3.12470 -0.00044 0.00000 -0.01515 -0.01516 -3.13986 D5 -0.01421 0.00023 0.00000 0.00919 0.00919 -0.00502 D6 3.13235 0.00017 0.00000 0.00650 0.00650 3.13885 D7 3.13652 0.00012 0.00000 0.00403 0.00403 3.14055 D8 -0.00011 0.00007 0.00000 0.00134 0.00134 0.00123 D9 -1.67552 -0.00121 0.00000 0.00000 0.00001 -1.67551 D10 1.38165 -0.00051 0.00000 0.05706 0.05705 1.43870 D11 1.41416 -0.00015 0.00000 0.04213 0.04212 1.45629 D12 -1.81186 0.00054 0.00000 0.09919 0.09917 -1.71269 D13 -0.02135 0.00051 0.00000 0.01869 0.01870 -0.00266 D14 3.11808 0.00048 0.00000 0.01837 0.01838 3.13646 D15 -3.11056 -0.00054 0.00000 -0.02379 -0.02380 -3.13436 D16 0.02887 -0.00058 0.00000 -0.02411 -0.02412 0.00475 D17 -0.04688 0.00035 0.00000 0.03320 0.03321 -0.01367 D18 3.09877 0.00030 0.00000 0.03024 0.03026 3.12902 D19 -3.11175 -0.00026 0.00000 -0.01858 -0.01860 -3.13035 D20 0.03390 -0.00031 0.00000 -0.02154 -0.02156 0.01234 D21 -3.10238 -0.00029 0.00000 -0.02845 -0.02846 -3.13084 D22 0.04138 -0.00032 0.00000 -0.03037 -0.03038 0.01100 D23 -0.03755 0.00031 0.00000 0.02336 0.02338 -0.01417 D24 3.10621 0.00028 0.00000 0.02144 0.02146 3.12767 D25 -0.01577 0.00019 0.00000 0.01054 0.01053 -0.00524 D26 2.12032 -0.00009 0.00000 0.00506 0.00505 2.12537 D27 -2.13935 -0.00012 0.00000 0.00532 0.00532 -2.13403 D28 3.12998 0.00013 0.00000 0.00750 0.00749 3.13748 D29 -1.01711 -0.00014 0.00000 0.00202 0.00201 -1.01510 D30 1.00640 -0.00017 0.00000 0.00228 0.00228 1.00869 D31 -0.00551 -0.00000 0.00000 0.00275 0.00275 -0.00276 D32 2.06675 0.00001 0.00000 0.00091 0.00091 2.06766 D33 -2.07446 0.00002 0.00000 0.00006 0.00007 -2.07439 D34 -2.07954 -0.00001 0.00000 0.00508 0.00508 -2.07446 D35 -0.00728 0.00000 0.00000 0.00324 0.00324 -0.00404 D36 2.13470 0.00001 0.00000 0.00239 0.00240 2.13710 D37 2.06167 -0.00001 0.00000 0.00549 0.00549 2.06716 D38 -2.14926 -0.00000 0.00000 0.00365 0.00365 -2.14561 D39 -0.00728 0.00001 0.00000 0.00281 0.00281 -0.00447 D40 0.02502 -0.00018 0.00000 -0.01517 -0.01515 0.00987 D41 -3.11879 -0.00016 0.00000 -0.01319 -0.01318 -3.13198 D42 -2.10972 0.00012 0.00000 -0.01005 -0.01003 -2.11976 D43 1.02965 0.00015 0.00000 -0.00807 -0.00807 1.02158 D44 2.14978 0.00012 0.00000 -0.00977 -0.00977 2.14001 D45 -0.99403 0.00015 0.00000 -0.00780 -0.00780 -1.00183 D46 -0.00190 0.00012 0.00000 0.00329 0.00329 0.00140 D47 -3.13764 -0.00005 0.00000 -0.00183 -0.00183 -3.13948 D48 3.13471 0.00018 0.00000 0.00600 0.00599 3.14070 D49 -0.00104 0.00000 0.00000 0.00087 0.00087 -0.00017 D50 0.00652 -0.00015 0.00000 -0.00488 -0.00488 0.00164 D51 -3.13300 -0.00018 0.00000 -0.00713 -0.00713 -3.14013 D52 -3.14092 0.00002 0.00000 0.00025 0.00025 -3.14067 D53 0.00274 -0.00001 0.00000 -0.00201 -0.00200 0.00074 D54 0.00502 -0.00016 0.00000 -0.00604 -0.00604 -0.00102 D55 -3.13440 -0.00013 0.00000 -0.00571 -0.00571 -3.14011 D56 -3.13863 -0.00013 0.00000 -0.00380 -0.00380 3.14076 D57 0.00514 -0.00010 0.00000 -0.00347 -0.00347 0.00167 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.110056 0.001800 NO RMS Displacement 0.035859 0.001200 NO Predicted change in Energy=-9.875509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968474 -0.933416 1.705655 2 6 0 0.005996 0.002746 1.382585 3 7 0 1.252127 0.005400 2.092701 4 6 0 1.510896 0.838704 3.190142 5 8 0 0.737219 1.641273 3.644847 6 6 0 2.920538 0.541007 3.679896 7 6 0 3.450548 -0.559239 2.755183 8 6 0 2.320041 -0.846708 1.778529 9 8 0 2.317680 -1.655521 0.886549 10 1 0 4.332536 -0.263695 2.185199 11 1 0 3.701897 -1.484184 3.275983 12 1 0 3.502286 1.462917 3.640645 13 1 0 2.865695 0.241413 4.727296 14 6 0 -2.176949 -0.930271 1.019206 15 6 0 -2.409026 0.008922 0.019831 16 6 0 -1.430287 0.945924 -0.295135 17 6 0 -0.218966 0.944358 0.386068 18 1 0 0.549326 1.669901 0.150066 19 1 0 -1.608375 1.679452 -1.071869 20 1 0 -3.352341 0.011037 -0.512759 21 1 0 -2.937333 -1.660605 1.267332 22 1 0 -0.777832 -1.659414 2.485968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389375 0.000000 3 N 2.441772 1.434264 0.000000 4 C 3.389895 2.496160 1.402047 0.000000 5 O 3.646762 2.887436 2.313086 1.203931 0.000000 6 C 4.603908 3.749922 2.364246 1.521700 2.445137 7 C 4.557332 3.750306 2.364478 2.430161 3.604984 8 C 3.290465 2.496627 1.401867 2.342644 3.489773 9 O 3.462829 2.887869 2.312761 3.489785 4.579838 10 H 5.364625 4.408416 3.093524 3.191684 4.322706 11 H 4.957988 4.410850 3.101676 3.194317 4.323639 12 H 5.429023 4.410780 3.095756 2.135001 2.770817 13 H 5.021095 4.407032 3.098450 2.134263 2.767980 14 C 1.389832 2.401627 3.713009 4.630598 4.690330 15 C 2.409397 2.772990 4.207237 5.109325 5.069928 16 C 2.783586 2.401508 3.712370 4.561712 4.550280 17 C 2.414354 1.389348 2.440974 3.296425 3.466933 18 H 3.391288 2.143296 2.652984 3.295082 3.499945 19 H 3.866677 3.382586 4.582513 5.348033 5.267892 20 H 3.390600 3.856271 5.290517 6.168272 6.055398 21 H 2.144140 3.382781 4.583490 5.452567 5.482454 22 H 1.082732 2.143505 2.654618 3.460452 3.812206 6 7 8 9 10 6 C 0.000000 7 C 1.531843 0.000000 8 C 2.429309 1.521361 0.000000 9 O 3.604297 2.444794 1.204082 0.000000 10 H 2.208032 1.090931 2.134344 2.771880 0.000000 11 H 2.207954 1.090840 2.135011 2.766733 1.754169 12 H 1.090821 2.208129 3.193673 4.325852 2.405999 13 H 1.090784 2.207334 3.190136 4.318566 2.978089 14 C 5.935343 5.900848 4.561411 4.554699 6.646598 15 C 6.487176 6.491500 5.117539 5.085600 7.086029 16 C 5.907157 5.949160 4.645274 4.712871 6.389473 17 C 4.568203 4.619399 3.404912 3.666664 5.041075 18 H 4.399630 4.491413 3.481472 3.837697 4.710970 19 H 6.662311 6.726869 5.471628 5.511021 7.048315 20 H 7.563612 7.568617 6.177511 6.073271 8.149343 21 H 6.706878 6.650695 5.344505 5.268794 7.459547 22 H 4.466011 4.377449 3.279905 3.484301 5.306068 11 12 13 14 15 11 H 0.000000 12 H 2.976277 0.000000 13 H 2.404834 1.754459 0.000000 14 C 6.321447 6.697238 6.367969 0.000000 15 C 7.083451 7.082938 7.073681 1.390933 0.000000 16 C 6.708027 6.331503 6.646549 2.409378 1.391081 17 C 5.442664 4.970804 5.371734 2.783666 2.409468 18 H 5.445945 4.576785 5.325146 3.866377 3.395241 19 H 7.557209 6.955109 7.464287 3.392127 2.150237 20 H 8.145706 8.145221 8.134815 2.148144 1.083281 21 H 6.938673 7.540404 7.018843 1.083115 2.150044 22 H 4.552230 5.422328 4.681024 2.154199 3.394993 16 17 18 19 20 16 C 0.000000 17 C 1.389726 0.000000 18 H 2.154348 1.082766 0.000000 19 H 1.083095 2.143922 2.479696 0.000000 20 H 2.148409 3.390725 4.291173 2.477424 0.000000 21 H 3.392121 3.866779 4.949480 4.288820 2.476963 22 H 3.866267 3.391393 4.278099 4.949347 4.290789 21 22 21 H 0.000000 22 H 2.479621 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6198795 0.5787598 0.5019202 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5569324500 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006900 0.025485 0.011347 Rot= 0.999987 -0.004644 -0.000038 -0.002260 Ang= -0.59 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892702294 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184108 -0.000359952 -0.000339141 2 6 -0.000126756 0.000720349 0.000413863 3 7 -0.000339724 -0.000661566 0.000310134 4 6 0.000139093 0.000441911 -0.000225805 5 8 0.000024913 -0.000050961 -0.000048177 6 6 0.000077112 -0.000067785 0.000073160 7 6 0.000093986 0.000108530 0.000120962 8 6 0.000006160 -0.000294559 -0.000421903 9 8 -0.000029113 0.000097808 0.000111917 10 1 -0.000061640 0.000032964 0.000001631 11 1 -0.000063966 -0.000001004 -0.000023594 12 1 -0.000000604 0.000010815 -0.000013578 13 1 -0.000015021 0.000039796 0.000036628 14 6 0.000049360 0.000021677 0.000107110 15 6 0.000015494 0.000055986 -0.000079404 16 6 -0.000061277 -0.000019466 -0.000029124 17 6 0.000073731 -0.000051852 -0.000009388 18 1 0.000011977 -0.000006837 0.000009679 19 1 -0.000018522 0.000001565 -0.000000319 20 1 -0.000004117 0.000007885 -0.000021342 21 1 0.000019063 -0.000001076 0.000004366 22 1 0.000025742 -0.000024228 0.000022323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720349 RMS 0.000186579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435723 RMS 0.000076131 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 45 out of 61 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= -1.02D-04 DEPred=-9.88D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.8719D+00 4.8075D-01 Trust test= 1.03D+00 RLast= 1.60D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00420 0.00846 0.01775 0.01853 Eigenvalues --- 0.01911 0.02155 0.02224 0.02268 0.02278 Eigenvalues --- 0.02610 0.02761 0.02810 0.03535 0.03632 Eigenvalues --- 0.04753 0.04958 0.05455 0.07503 0.08546 Eigenvalues --- 0.08971 0.10359 0.12740 0.14627 0.14842 Eigenvalues --- 0.15348 0.15955 0.18911 0.19794 0.20876 Eigenvalues --- 0.21472 0.22135 0.24574 0.24797 0.25547 Eigenvalues --- 0.26991 0.28203 0.29651 0.31239 0.34460 Eigenvalues --- 0.34656 0.34719 0.34736 0.35450 0.35570 Eigenvalues --- 0.35614 0.35694 0.35950 0.36294 0.40012 Eigenvalues --- 0.42650 0.43068 0.44806 0.46593 0.46884 Eigenvalues --- 0.48387 0.51794 0.94622 0.990251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.61769815D-07 EMin= 6.34180496D-04 Quartic linear search produced a step of 0.05984. Iteration 1 RMS(Cart)= 0.00233405 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62554 -0.00003 -0.00006 0.00000 -0.00005 2.62549 R2 2.62640 -0.00004 0.00002 -0.00013 -0.00011 2.62629 R3 2.04607 0.00004 0.00000 0.00009 0.00009 2.04616 R4 2.71037 -0.00019 0.00008 -0.00055 -0.00047 2.70990 R5 2.62549 -0.00002 -0.00003 -0.00002 -0.00005 2.62544 R6 2.64948 0.00007 -0.00009 0.00015 0.00007 2.64955 R7 2.64915 0.00007 -0.00007 0.00044 0.00037 2.64951 R8 2.27510 -0.00007 -0.00000 -0.00005 -0.00005 2.27505 R9 2.87560 0.00002 0.00002 0.00000 0.00002 2.87561 R10 2.89476 0.00002 0.00005 -0.00006 -0.00002 2.89474 R11 2.06135 0.00001 -0.00001 0.00006 0.00005 2.06140 R12 2.06128 0.00003 -0.00001 0.00008 0.00007 2.06136 R13 2.87496 0.00015 -0.00003 0.00055 0.00052 2.87548 R14 2.06156 -0.00004 0.00000 -0.00013 -0.00013 2.06143 R15 2.06139 -0.00003 0.00000 -0.00005 -0.00004 2.06134 R16 2.27539 -0.00015 0.00001 -0.00024 -0.00023 2.27515 R17 2.62848 0.00010 -0.00001 0.00024 0.00023 2.62871 R18 2.04679 -0.00001 -0.00001 -0.00003 -0.00004 2.04675 R19 2.62876 -0.00004 0.00002 -0.00014 -0.00012 2.62864 R20 2.04710 0.00001 -0.00000 0.00005 0.00004 2.04715 R21 2.62620 0.00005 -0.00001 0.00014 0.00014 2.62634 R22 2.04675 0.00000 -0.00000 0.00001 0.00001 2.04676 R23 2.04613 0.00000 0.00001 0.00000 0.00001 2.04614 A1 2.08688 -0.00004 -0.00001 -0.00014 -0.00015 2.08674 A2 2.08965 0.00000 -0.00001 -0.00002 -0.00004 2.08962 A3 2.10665 0.00004 0.00003 0.00016 0.00018 2.10683 A4 2.08920 -0.00006 0.00000 -0.00030 -0.00031 2.08889 A5 2.10584 0.00006 0.00007 0.00009 0.00014 2.10598 A6 2.08811 0.00001 -0.00000 0.00021 0.00019 2.08830 A7 2.15196 -0.00000 0.00000 0.00009 0.00006 2.15202 A8 2.15289 -0.00008 0.00001 -0.00025 -0.00028 2.15261 A9 1.97805 0.00008 0.00013 0.00019 0.00030 1.97835 A10 2.18124 -0.00004 0.00002 -0.00026 -0.00024 2.18100 A11 1.88244 0.00001 -0.00007 0.00017 0.00011 1.88254 A12 2.21951 0.00003 0.00005 0.00009 0.00013 2.21964 A13 1.84081 -0.00005 0.00002 -0.00022 -0.00021 1.84060 A14 1.89348 0.00001 0.00001 -0.00019 -0.00018 1.89331 A15 1.89252 -0.00000 0.00001 0.00009 0.00011 1.89263 A16 1.98317 -0.00002 -0.00029 -0.00003 -0.00032 1.98285 A17 1.98207 0.00008 0.00025 0.00044 0.00069 1.98275 A18 1.86868 -0.00002 0.00000 -0.00011 -0.00010 1.86857 A19 1.84018 0.00012 -0.00001 0.00047 0.00046 1.84064 A20 1.98291 -0.00006 -0.00027 0.00000 -0.00027 1.98264 A21 1.98290 0.00000 0.00027 -0.00023 0.00004 1.98294 A22 1.89289 -0.00004 0.00004 -0.00017 -0.00013 1.89275 A23 1.89388 -0.00007 0.00001 -0.00060 -0.00059 1.89330 A24 1.86802 0.00005 -0.00004 0.00047 0.00043 1.86845 A25 1.88320 -0.00016 -0.00003 -0.00059 -0.00062 1.88258 A26 2.18075 0.00005 0.00000 0.00016 0.00016 2.18091 A27 2.21924 0.00011 0.00003 0.00043 0.00046 2.21970 A28 2.09610 0.00003 -0.00002 0.00011 0.00009 2.09618 A29 2.08950 -0.00003 0.00002 -0.00008 -0.00005 2.08945 A30 2.09758 0.00000 0.00000 -0.00003 -0.00003 2.09755 A31 2.09452 -0.00001 0.00003 -0.00000 0.00002 2.09454 A32 2.09423 0.00002 -0.00001 0.00008 0.00007 2.09429 A33 2.09444 -0.00001 -0.00001 -0.00008 -0.00009 2.09436 A34 2.09615 -0.00002 -0.00001 -0.00010 -0.00011 2.09604 A35 2.09771 -0.00000 0.00000 -0.00007 -0.00007 2.09764 A36 2.08933 0.00003 0.00001 0.00017 0.00018 2.08951 A37 2.08688 -0.00001 -0.00003 0.00004 0.00002 2.08689 A38 2.08930 -0.00001 0.00000 -0.00019 -0.00019 2.08911 A39 2.10701 0.00002 0.00002 0.00015 0.00017 2.10718 D1 3.13737 0.00009 0.00133 -0.00035 0.00098 3.13835 D2 0.00567 -0.00010 -0.00121 -0.00031 -0.00152 0.00415 D3 -0.00816 0.00011 0.00164 -0.00019 0.00145 -0.00671 D4 -3.13986 -0.00008 -0.00091 -0.00014 -0.00105 -3.14091 D5 -0.00502 0.00006 0.00055 0.00074 0.00129 -0.00373 D6 3.13885 0.00003 0.00039 -0.00003 0.00036 3.13921 D7 3.14055 0.00004 0.00024 0.00057 0.00081 3.14136 D8 0.00123 0.00001 0.00008 -0.00020 -0.00012 0.00112 D9 -1.67551 -0.00044 0.00000 0.00000 -0.00000 -1.67551 D10 1.43870 -0.00024 0.00341 0.00110 0.00451 1.44321 D11 1.45629 -0.00024 0.00252 -0.00004 0.00248 1.45876 D12 -1.71269 -0.00005 0.00593 0.00106 0.00699 -1.70570 D13 -0.00266 0.00009 0.00112 -0.00013 0.00099 -0.00167 D14 3.13646 0.00008 0.00110 -0.00015 0.00095 3.13741 D15 -3.13436 -0.00011 -0.00142 -0.00009 -0.00151 -3.13587 D16 0.00475 -0.00011 -0.00144 -0.00011 -0.00155 0.00320 D17 -0.01367 0.00010 0.00199 -0.00037 0.00162 -0.01205 D18 3.12902 0.00008 0.00181 -0.00035 0.00146 3.13048 D19 -3.13035 -0.00008 -0.00111 -0.00136 -0.00248 -3.13283 D20 0.01234 -0.00009 -0.00129 -0.00134 -0.00264 0.00970 D21 -3.13084 -0.00009 -0.00170 0.00042 -0.00129 -3.13212 D22 0.01100 -0.00011 -0.00182 0.00018 -0.00163 0.00937 D23 -0.01417 0.00009 0.00140 0.00142 0.00282 -0.01135 D24 3.12767 0.00007 0.00128 0.00118 0.00247 3.13014 D25 -0.00524 0.00006 0.00063 0.00070 0.00133 -0.00391 D26 2.12537 0.00001 0.00030 0.00044 0.00074 2.12611 D27 -2.13403 -0.00000 0.00032 0.00026 0.00058 -2.13345 D28 3.13748 0.00004 0.00045 0.00072 0.00117 3.13865 D29 -1.01510 -0.00000 0.00012 0.00046 0.00058 -1.01452 D30 1.00869 -0.00002 0.00014 0.00028 0.00042 1.00910 D31 -0.00276 -0.00001 0.00016 0.00010 0.00027 -0.00249 D32 2.06766 -0.00002 0.00005 0.00020 0.00025 2.06791 D33 -2.07439 -0.00000 0.00000 0.00065 0.00066 -2.07373 D34 -2.07446 0.00002 0.00030 0.00049 0.00080 -2.07366 D35 -0.00404 0.00001 0.00019 0.00059 0.00079 -0.00326 D36 2.13710 0.00003 0.00014 0.00105 0.00119 2.13829 D37 2.06716 -0.00000 0.00033 0.00031 0.00064 2.06780 D38 -2.14561 -0.00001 0.00022 0.00041 0.00063 -2.14499 D39 -0.00447 0.00000 0.00017 0.00087 0.00103 -0.00344 D40 0.00987 -0.00004 -0.00091 -0.00087 -0.00178 0.00809 D41 -3.13198 -0.00003 -0.00079 -0.00063 -0.00142 -3.13340 D42 -2.11976 -0.00001 -0.00060 -0.00105 -0.00165 -2.12141 D43 1.02158 0.00001 -0.00048 -0.00081 -0.00129 1.02029 D44 2.14001 -0.00001 -0.00058 -0.00120 -0.00178 2.13823 D45 -1.00183 0.00001 -0.00047 -0.00096 -0.00142 -1.00326 D46 0.00140 0.00000 0.00020 -0.00072 -0.00053 0.00087 D47 -3.13948 -0.00002 -0.00011 -0.00053 -0.00064 -3.14012 D48 3.14070 0.00003 0.00036 0.00004 0.00040 3.14110 D49 -0.00017 0.00001 0.00005 0.00024 0.00029 0.00012 D50 0.00164 -0.00001 -0.00029 0.00028 -0.00001 0.00163 D51 -3.14013 -0.00002 -0.00043 0.00039 -0.00004 -3.14017 D52 -3.14067 0.00001 0.00001 0.00009 0.00010 -3.14057 D53 0.00074 -0.00000 -0.00012 0.00020 0.00008 0.00082 D54 -0.00102 -0.00003 -0.00036 0.00015 -0.00021 -0.00123 D55 -3.14011 -0.00002 -0.00034 0.00017 -0.00017 -3.14028 D56 3.14076 -0.00002 -0.00023 0.00004 -0.00019 3.14057 D57 0.00167 -0.00001 -0.00021 0.00006 -0.00015 0.00152 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008061 0.001800 NO RMS Displacement 0.002334 0.001200 NO Predicted change in Energy=-8.040482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969926 -0.932431 1.707663 2 6 0 0.005082 0.003079 1.384438 3 7 0 1.250951 0.004614 2.094515 4 6 0 1.510436 0.837594 3.192080 5 8 0 0.736702 1.639592 3.647625 6 6 0 2.920558 0.540187 3.680655 7 6 0 3.450642 -0.558196 2.753792 8 6 0 2.320002 -0.845022 1.776672 9 8 0 2.318095 -1.651255 0.882524 10 1 0 4.332161 -0.261005 2.184066 11 1 0 3.702298 -1.484060 3.272757 12 1 0 3.501621 1.462579 3.641915 13 1 0 2.866667 0.239625 4.727867 14 6 0 -2.177923 -0.929127 1.020492 15 6 0 -2.408435 0.008580 0.019194 16 6 0 -1.428806 0.944309 -0.296497 17 6 0 -0.218095 0.942975 0.385937 18 1 0 0.551159 1.667354 0.149475 19 1 0 -1.605736 1.676561 -1.074706 20 1 0 -3.351215 0.010431 -0.514389 21 1 0 -2.938915 -1.658703 1.268897 22 1 0 -0.780120 -1.657681 2.488943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389349 0.000000 3 N 2.441312 1.434016 0.000000 4 C 3.389496 2.496012 1.402084 0.000000 5 O 3.645728 2.887119 2.312954 1.203904 0.000000 6 C 4.604038 3.749813 2.364374 1.521709 2.445201 7 C 4.558054 3.749939 2.364326 2.429964 3.604813 8 C 3.291812 2.496393 1.402061 2.343070 3.490074 9 O 3.465350 2.887693 2.312925 3.490091 4.579985 10 H 5.365622 4.408260 3.093934 3.191417 4.322221 11 H 4.958175 4.409846 3.100566 3.193877 4.323481 12 H 5.428825 4.410457 3.096066 2.134895 2.770586 13 H 5.021434 4.407169 3.098437 2.134378 2.768317 14 C 1.389774 2.401453 3.712489 4.630453 4.689902 15 C 2.409509 2.772902 4.206909 5.109992 5.071252 16 C 2.783770 2.401560 3.712285 4.562971 4.552904 17 C 2.414406 1.389323 2.440873 3.297479 3.469225 18 H 3.391242 2.143162 2.652846 3.296385 3.503177 19 H 3.866868 3.382701 4.582579 5.349753 5.271507 20 H 3.390728 3.856206 5.290212 6.169097 6.057028 21 H 2.144039 3.382600 4.582930 5.452235 5.481538 22 H 1.082781 2.143501 2.654062 3.459400 3.809895 6 7 8 9 10 6 C 0.000000 7 C 1.531832 0.000000 8 C 2.429943 1.521637 0.000000 9 O 3.604846 2.445216 1.203958 0.000000 10 H 2.207784 1.090864 2.134439 2.771871 0.000000 11 H 2.207957 1.090817 2.134803 2.767162 1.754377 12 H 1.090845 2.207916 3.193803 4.325614 2.405382 13 H 1.090823 2.207831 3.191372 4.320072 2.978124 14 C 5.935475 5.901073 4.561821 4.555732 6.646915 15 C 6.487454 6.490612 5.116198 5.083354 7.084841 16 C 5.907454 5.947335 4.642553 4.708112 6.387074 17 C 4.568211 4.617346 3.401914 3.661815 5.038617 18 H 4.399293 4.488043 3.476867 3.830482 4.706814 19 H 6.662742 6.724469 5.468103 5.504685 7.045024 20 H 7.564004 7.567668 6.176039 6.070720 8.147981 21 H 6.707094 6.651501 5.345664 5.271195 7.460539 22 H 4.466074 4.379310 3.283063 3.489923 5.308396 11 12 13 14 15 11 H 0.000000 12 H 2.976446 0.000000 13 H 2.405559 1.754444 0.000000 14 C 6.321207 6.696965 6.368556 0.000000 15 C 7.081999 7.082865 7.074721 1.391052 0.000000 16 C 6.705578 6.331572 6.647699 2.409439 1.391015 17 C 5.440011 4.970681 5.372413 2.783586 2.409395 18 H 5.442056 4.576494 5.325566 3.866299 3.395247 19 H 7.554150 6.955386 7.465723 3.392176 2.150140 20 H 8.144202 8.145241 8.136082 2.148311 1.083304 21 H 6.939141 7.540167 7.019466 1.083095 2.150116 22 H 4.553743 5.422054 4.680983 2.154297 3.395217 16 17 18 19 20 16 C 0.000000 17 C 1.389798 0.000000 18 H 2.154517 1.082770 0.000000 19 H 1.083100 2.144101 2.480101 0.000000 20 H 2.148316 3.390673 4.291227 2.477224 0.000000 21 H 3.392132 3.866679 4.949381 4.288803 2.477117 22 H 3.866500 3.391449 4.277998 4.949587 4.291053 21 22 21 H 0.000000 22 H 2.479700 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197482 0.5787608 0.5020353 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5659568030 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000470 0.002001 0.000380 Rot= 1.000000 -0.000326 -0.000035 -0.000178 Ang= -0.04 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. SCF Done: E(RB3LYP) = -591.892703114 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119784 -0.000283291 -0.000271479 2 6 -0.000136313 0.000561864 0.000263566 3 7 -0.000141863 -0.000589150 0.000259856 4 6 0.000113205 0.000333463 -0.000240175 5 8 0.000006986 -0.000009469 -0.000008064 6 6 0.000029133 -0.000024219 -0.000006025 7 6 0.000060905 0.000009681 0.000047126 8 6 -0.000046887 -0.000033408 -0.000074170 9 8 -0.000002072 0.000031013 0.000043774 10 1 -0.000010312 0.000004921 -0.000002643 11 1 -0.000011054 -0.000001947 -0.000004031 12 1 -0.000006649 0.000002035 -0.000005741 13 1 -0.000004982 0.000000009 -0.000006579 14 6 0.000016195 0.000001992 -0.000005477 15 6 -0.000014564 0.000000649 -0.000004631 16 6 0.000000891 -0.000005241 0.000000793 17 6 0.000018395 -0.000000415 0.000009026 18 1 -0.000001310 0.000002649 -0.000003910 19 1 0.000000977 -0.000000341 0.000000211 20 1 0.000002093 0.000000782 0.000000804 21 1 -0.000000864 -0.000003853 0.000005263 22 1 0.000008306 0.000002276 0.000002506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589150 RMS 0.000135370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386184 RMS 0.000055992 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 45 out of 61 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= -8.21D-07 DEPred=-8.04D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.25D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00433 0.00842 0.01775 0.01855 Eigenvalues --- 0.01887 0.02142 0.02223 0.02268 0.02278 Eigenvalues --- 0.02610 0.02763 0.02826 0.03530 0.03645 Eigenvalues --- 0.04752 0.04950 0.05398 0.07491 0.08541 Eigenvalues --- 0.08974 0.10369 0.12721 0.14629 0.14853 Eigenvalues --- 0.15388 0.15956 0.18914 0.19838 0.20892 Eigenvalues --- 0.21591 0.22156 0.24286 0.24729 0.25595 Eigenvalues --- 0.27078 0.28181 0.29688 0.31050 0.34449 Eigenvalues --- 0.34656 0.34713 0.34755 0.35079 0.35569 Eigenvalues --- 0.35616 0.35691 0.35953 0.36241 0.40012 Eigenvalues --- 0.42643 0.43085 0.44815 0.46437 0.46927 Eigenvalues --- 0.48485 0.51773 0.94279 0.986621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.37219818D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97334 0.02666 Iteration 1 RMS(Cart)= 0.00011967 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 0.00003 0.00000 0.00006 0.00006 2.62555 R2 2.62629 -0.00001 0.00000 -0.00002 -0.00002 2.62628 R3 2.04616 0.00000 -0.00000 0.00000 0.00000 2.04616 R4 2.70990 -0.00001 0.00001 -0.00003 -0.00002 2.70988 R5 2.62544 -0.00001 0.00000 -0.00002 -0.00001 2.62543 R6 2.64955 0.00001 -0.00000 0.00003 0.00003 2.64958 R7 2.64951 -0.00001 -0.00001 -0.00002 -0.00003 2.64948 R8 2.27505 -0.00001 0.00000 -0.00002 -0.00002 2.27503 R9 2.87561 0.00002 -0.00000 0.00009 0.00009 2.87570 R10 2.89474 -0.00001 0.00000 -0.00006 -0.00006 2.89468 R11 2.06140 -0.00000 -0.00000 -0.00000 -0.00001 2.06139 R12 2.06136 -0.00001 -0.00000 -0.00001 -0.00001 2.06134 R13 2.87548 0.00004 -0.00001 0.00018 0.00017 2.87564 R14 2.06143 -0.00001 0.00000 -0.00002 -0.00002 2.06142 R15 2.06134 -0.00000 0.00000 -0.00001 -0.00001 2.06133 R16 2.27515 -0.00005 0.00001 -0.00006 -0.00005 2.27510 R17 2.62871 0.00001 -0.00001 0.00002 0.00001 2.62872 R18 2.04675 0.00000 0.00000 0.00001 0.00001 2.04676 R19 2.62864 0.00001 0.00000 0.00001 0.00001 2.62865 R20 2.04715 -0.00000 -0.00000 -0.00000 -0.00001 2.04714 R21 2.62634 0.00001 -0.00000 0.00002 0.00002 2.62635 R22 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R23 2.04614 0.00000 -0.00000 0.00000 0.00000 2.04614 A1 2.08674 -0.00000 0.00000 -0.00001 -0.00001 2.08673 A2 2.08962 -0.00001 0.00000 -0.00006 -0.00006 2.08955 A3 2.10683 0.00001 -0.00000 0.00008 0.00007 2.10690 A4 2.08889 0.00000 0.00001 0.00001 0.00002 2.08891 A5 2.10598 0.00000 -0.00000 0.00002 0.00002 2.10599 A6 2.08830 -0.00000 -0.00001 -0.00003 -0.00004 2.08826 A7 2.15202 0.00001 -0.00000 0.00000 -0.00000 2.15202 A8 2.15261 -0.00002 0.00001 -0.00004 -0.00004 2.15258 A9 1.97835 0.00001 -0.00001 0.00004 0.00003 1.97839 A10 2.18100 0.00000 0.00001 -0.00000 0.00000 2.18100 A11 1.88254 -0.00001 -0.00000 -0.00005 -0.00005 1.88250 A12 2.21964 0.00001 -0.00000 0.00005 0.00005 2.21969 A13 1.84060 0.00001 0.00001 0.00005 0.00006 1.84066 A14 1.89331 -0.00001 0.00000 -0.00008 -0.00008 1.89323 A15 1.89263 -0.00001 -0.00000 -0.00006 -0.00006 1.89257 A16 1.98285 -0.00002 0.00001 0.00002 0.00003 1.98288 A17 1.98275 0.00002 -0.00002 0.00002 -0.00000 1.98275 A18 1.86857 0.00000 0.00000 0.00004 0.00004 1.86861 A19 1.84064 -0.00001 -0.00001 -0.00003 -0.00004 1.84059 A20 1.98264 -0.00002 0.00001 -0.00003 -0.00002 1.98262 A21 1.98294 0.00002 -0.00000 0.00007 0.00007 1.98301 A22 1.89275 0.00000 0.00000 -0.00006 -0.00006 1.89270 A23 1.89330 -0.00000 0.00002 -0.00009 -0.00008 1.89322 A24 1.86845 0.00000 -0.00001 0.00013 0.00011 1.86857 A25 1.88258 -0.00000 0.00002 -0.00002 -0.00000 1.88258 A26 2.18091 0.00000 -0.00000 0.00003 0.00003 2.18093 A27 2.21970 0.00000 -0.00001 -0.00001 -0.00003 2.21967 A28 2.09618 0.00000 -0.00000 0.00001 0.00001 2.09619 A29 2.08945 -0.00001 0.00000 -0.00003 -0.00003 2.08942 A30 2.09755 0.00000 0.00000 0.00002 0.00002 2.09757 A31 2.09454 -0.00000 -0.00000 -0.00002 -0.00002 2.09452 A32 2.09429 0.00000 -0.00000 0.00002 0.00002 2.09431 A33 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A34 2.09604 0.00001 0.00000 0.00003 0.00003 2.09607 A35 2.09764 -0.00000 0.00000 -0.00002 -0.00001 2.09763 A36 2.08951 -0.00000 -0.00000 -0.00001 -0.00002 2.08949 A37 2.08689 -0.00001 -0.00000 -0.00003 -0.00003 2.08686 A38 2.08911 0.00001 0.00000 0.00004 0.00004 2.08915 A39 2.10718 -0.00000 -0.00000 -0.00000 -0.00001 2.10717 D1 3.13835 0.00008 -0.00003 0.00017 0.00014 3.13849 D2 0.00415 -0.00007 0.00004 -0.00003 0.00001 0.00416 D3 -0.00671 0.00009 -0.00004 0.00013 0.00010 -0.00661 D4 -3.14091 -0.00006 0.00003 -0.00006 -0.00003 -3.14094 D5 -0.00373 0.00002 -0.00003 -0.00002 -0.00006 -0.00379 D6 3.13921 0.00002 -0.00001 0.00001 0.00000 3.13921 D7 3.14136 0.00002 -0.00002 0.00001 -0.00001 3.14135 D8 0.00112 0.00001 0.00000 0.00005 0.00005 0.00117 D9 -1.67551 -0.00039 0.00000 0.00000 -0.00000 -1.67551 D10 1.44321 -0.00023 -0.00012 -0.00001 -0.00013 1.44308 D11 1.45876 -0.00024 -0.00007 0.00019 0.00013 1.45889 D12 -1.70570 -0.00008 -0.00019 0.00018 -0.00000 -1.70570 D13 -0.00167 0.00007 -0.00003 0.00005 0.00003 -0.00164 D14 3.13741 0.00006 -0.00003 0.00006 0.00003 3.13744 D15 -3.13587 -0.00008 0.00004 -0.00014 -0.00010 -3.13597 D16 0.00320 -0.00009 0.00004 -0.00014 -0.00010 0.00311 D17 -0.01205 0.00009 -0.00004 -0.00003 -0.00007 -0.01212 D18 3.13048 0.00008 -0.00004 -0.00003 -0.00007 3.13041 D19 -3.13283 -0.00005 0.00007 -0.00001 0.00005 -3.13278 D20 0.00970 -0.00006 0.00007 -0.00002 0.00005 0.00975 D21 -3.13212 -0.00008 0.00003 -0.00009 -0.00006 -3.13218 D22 0.00937 -0.00009 0.00004 -0.00017 -0.00012 0.00924 D23 -0.01135 0.00006 -0.00008 -0.00010 -0.00017 -0.01153 D24 3.13014 0.00005 -0.00007 -0.00018 -0.00024 3.12990 D25 -0.00391 0.00003 -0.00004 0.00013 0.00009 -0.00382 D26 2.12611 0.00002 -0.00002 0.00014 0.00012 2.12623 D27 -2.13345 0.00001 -0.00002 0.00011 0.00010 -2.13336 D28 3.13865 0.00003 -0.00003 0.00012 0.00009 3.13874 D29 -1.01452 0.00001 -0.00002 0.00014 0.00012 -1.01440 D30 1.00910 0.00000 -0.00001 0.00011 0.00009 1.00920 D31 -0.00249 0.00000 -0.00001 -0.00018 -0.00019 -0.00268 D32 2.06791 -0.00001 -0.00001 -0.00029 -0.00030 2.06761 D33 -2.07373 -0.00000 -0.00002 -0.00008 -0.00010 -2.07383 D34 -2.07366 0.00001 -0.00002 -0.00013 -0.00015 -2.07381 D35 -0.00326 -0.00000 -0.00002 -0.00024 -0.00026 -0.00352 D36 2.13829 0.00001 -0.00003 -0.00003 -0.00006 2.13823 D37 2.06780 0.00001 -0.00002 -0.00021 -0.00022 2.06757 D38 -2.14499 -0.00001 -0.00002 -0.00032 -0.00034 -2.14532 D39 -0.00344 0.00000 -0.00003 -0.00011 -0.00014 -0.00358 D40 0.00809 -0.00004 0.00005 0.00017 0.00022 0.00831 D41 -3.13340 -0.00002 0.00004 0.00025 0.00029 -3.13311 D42 -2.12141 -0.00001 0.00004 0.00026 0.00030 -2.12111 D43 1.02029 -0.00000 0.00003 0.00034 0.00037 1.02066 D44 2.13823 -0.00002 0.00005 0.00019 0.00024 2.13847 D45 -1.00326 -0.00000 0.00004 0.00027 0.00031 -1.00295 D46 0.00087 0.00002 0.00001 0.00005 0.00006 0.00093 D47 -3.14012 -0.00000 0.00002 0.00003 0.00005 -3.14007 D48 3.14110 0.00002 -0.00001 0.00001 0.00000 3.14111 D49 0.00012 0.00000 -0.00001 -0.00000 -0.00001 0.00010 D50 0.00163 -0.00001 0.00000 -0.00002 -0.00002 0.00161 D51 -3.14017 -0.00002 0.00000 -0.00001 -0.00001 -3.14018 D52 -3.14057 0.00000 -0.00000 -0.00001 -0.00001 -3.14057 D53 0.00082 -0.00000 -0.00000 0.00001 0.00000 0.00082 D54 -0.00123 -0.00003 0.00001 -0.00003 -0.00002 -0.00126 D55 -3.14028 -0.00002 0.00000 -0.00003 -0.00003 -3.14031 D56 3.14057 -0.00002 0.00000 -0.00004 -0.00003 3.14053 D57 0.00152 -0.00001 0.00000 -0.00004 -0.00004 0.00148 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.788101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.434 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5217 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5216 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.204 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5612 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7262 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7124 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6843 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6636 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6507 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3016 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3357 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3513 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.962 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8618 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1761 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4586 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4784 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4396 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.609 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6034 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0614 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4608 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5968 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6142 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4468 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4778 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0546 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8638 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9567 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1794 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1025 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.7165 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.181 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0081 -DE/DX = 0.0 ! ! A32 A(14,15,20) 119.9941 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.9978 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.094 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.186 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7199 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5702 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.6974 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7323 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.8142 -DE/DX = 0.0001 ! ! D2 D(14,1,2,17) 0.2378 -DE/DX = -0.0001 ! ! D3 D(22,1,2,3) -0.3843 -DE/DX = 0.0001 ! ! D4 D(22,1,2,17) -179.9607 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) -0.2139 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 179.8635 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9865 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.064 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -95.9998 -DE/DX = -0.0004 ! ! D10 D(1,2,3,8) 82.6898 -DE/DX = -0.0002 ! ! D11 D(17,2,3,4) 83.5809 -DE/DX = -0.0002 ! ! D12 D(17,2,3,8) -97.7294 -DE/DX = -0.0001 ! ! D13 D(1,2,17,16) -0.0956 -DE/DX = 0.0001 ! ! D14 D(1,2,17,18) 179.7601 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.6721 -DE/DX = -0.0001 ! ! D16 D(3,2,17,18) 0.1836 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) -0.6904 -DE/DX = 0.0001 ! ! D18 D(2,3,4,6) 179.3634 -DE/DX = 0.0001 ! ! D19 D(8,3,4,5) -179.498 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 0.5558 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -179.4575 -DE/DX = -0.0001 ! ! D22 D(2,3,8,9) 0.5367 -DE/DX = -0.0001 ! ! D23 D(4,3,8,7) -0.6503 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 179.3438 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.2241 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 121.817 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.2379 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.8312 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.1276 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.8175 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.1427 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.4827 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.8157 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.8121 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.1867 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.5149 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.4759 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.8986 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.197 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4634 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5306 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -121.5477 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.4583 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.5117 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.4823 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0498 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.9156 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.972 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0066 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0934 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.9187 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) -179.9411 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0467 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.0707 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -179.9249 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 179.9414 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01701924 RMS(Int)= 0.00737612 Iteration 2 RMS(Cart)= 0.00015622 RMS(Int)= 0.00737546 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00737546 Iteration 1 RMS(Cart)= 0.01003351 RMS(Int)= 0.00435390 Iteration 2 RMS(Cart)= 0.00591921 RMS(Int)= 0.00485157 Iteration 3 RMS(Cart)= 0.00349261 RMS(Int)= 0.00552690 Iteration 4 RMS(Cart)= 0.00206103 RMS(Int)= 0.00601531 Iteration 5 RMS(Cart)= 0.00121632 RMS(Int)= 0.00632725 Iteration 6 RMS(Cart)= 0.00071784 RMS(Int)= 0.00651834 Iteration 7 RMS(Cart)= 0.00042366 RMS(Int)= 0.00663332 Iteration 8 RMS(Cart)= 0.00025004 RMS(Int)= 0.00670191 Iteration 9 RMS(Cart)= 0.00014758 RMS(Int)= 0.00674263 Iteration 10 RMS(Cart)= 0.00008710 RMS(Int)= 0.00676675 Iteration 11 RMS(Cart)= 0.00005141 RMS(Int)= 0.00678102 Iteration 12 RMS(Cart)= 0.00003034 RMS(Int)= 0.00678945 Iteration 13 RMS(Cart)= 0.00001791 RMS(Int)= 0.00679442 Iteration 14 RMS(Cart)= 0.00001057 RMS(Int)= 0.00679736 Iteration 15 RMS(Cart)= 0.00000624 RMS(Int)= 0.00679910 Iteration 16 RMS(Cart)= 0.00000368 RMS(Int)= 0.00680012 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.00680073 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00680109 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00680130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970661 -0.906072 1.726191 2 6 0 0.019757 -0.003216 1.358911 3 7 0 1.264843 0.013284 2.070163 4 6 0 1.494270 0.808776 3.202061 5 8 0 0.700447 1.580575 3.675006 6 6 0 2.902925 0.519013 3.699369 7 6 0 3.461051 -0.543771 2.748027 8 6 0 2.346446 -0.819469 1.749414 9 8 0 2.365314 -1.604586 0.836838 10 1 0 4.346056 -0.222303 2.197141 11 1 0 3.717167 -1.479138 3.247432 12 1 0 3.467986 1.452186 3.699796 13 1 0 2.840854 0.181908 4.734996 14 6 0 -2.187161 -0.901042 1.054189 15 6 0 -2.414403 0.011850 0.029568 16 6 0 -1.424470 0.923699 -0.321680 17 6 0 -0.205295 0.920344 0.345541 18 1 0 0.570262 1.629323 0.084137 19 1 0 -1.600723 1.640430 -1.114382 20 1 0 -3.364204 0.015950 -0.491415 21 1 0 -2.958164 -1.608415 1.334239 22 1 0 -0.785094 -1.609324 2.528376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389593 0.000000 3 N 2.441518 1.434012 0.000000 4 C 3.345860 2.496141 1.402368 0.000000 5 O 3.574058 2.887217 2.313106 1.203954 0.000000 6 C 4.574819 3.750083 2.365034 1.521705 2.445080 7 C 4.562399 3.750246 2.364982 2.429765 3.604590 8 C 3.318318 2.496446 1.402221 2.342556 3.489617 9 O 3.522442 2.887661 2.312928 3.489601 4.579545 10 H 5.381153 4.412198 3.092814 3.194632 4.327230 11 H 4.961684 4.406324 3.102769 3.190278 4.318015 12 H 5.399823 4.414547 3.095154 2.134777 2.770626 13 H 4.976370 4.403500 3.100577 2.134513 2.767886 14 C 1.389778 2.401964 3.712752 4.592359 4.622270 15 C 2.409460 2.773538 4.207242 5.096815 5.045038 16 C 2.783483 2.401947 3.712435 4.577007 4.573866 17 C 2.414078 1.389436 2.440981 3.325760 3.513063 18 H 3.391019 2.143196 2.652984 3.353884 3.593558 19 H 3.866588 3.383003 4.582620 5.376087 5.313869 20 H 3.390715 3.856846 5.290535 6.154275 6.027313 21 H 2.144080 3.383088 4.583152 5.399605 5.388346 22 H 1.082821 2.143598 2.654253 3.390657 3.700952 6 7 8 9 10 6 C 0.000000 7 C 1.531687 0.000000 8 C 2.429717 1.521704 0.000000 9 O 3.604550 2.445121 1.203977 0.000000 10 H 2.211078 1.090895 2.134363 2.772088 0.000000 11 H 2.204505 1.090830 2.134970 2.766624 1.754494 12 H 1.090920 2.211280 3.197227 4.330852 2.415139 13 H 1.090879 2.204382 3.187616 4.314318 2.978209 14 C 5.909526 5.907540 4.587328 4.611642 6.667079 15 C 6.480635 6.497668 5.129780 5.109818 7.103309 16 C 5.921059 5.953560 4.641968 4.700729 6.399745 17 C 4.590236 4.621436 3.392520 3.636575 5.044686 18 H 4.443422 4.491693 3.453195 3.774512 4.706370 19 H 6.686750 6.731308 5.461920 5.483324 7.056921 20 H 7.555967 7.575710 6.191184 6.100636 8.169039 21 H 6.668744 6.658722 5.379004 5.346666 7.484486 22 H 4.416166 4.383309 3.322227 3.575807 5.325621 11 12 13 14 15 11 H 0.000000 12 H 2.976472 0.000000 13 H 2.395797 1.754577 0.000000 14 C 6.324997 6.672151 6.324718 0.000000 15 C 7.083349 7.081500 7.056040 1.390992 0.000000 16 C 6.704372 6.355131 6.656817 2.409230 1.390975 17 C 5.437297 5.002688 5.393667 2.783418 2.409430 18 H 5.438012 4.636935 5.374113 3.866151 3.395206 19 H 7.552290 6.993108 7.487999 3.392003 2.150109 20 H 8.146169 8.142963 8.114534 2.148301 1.083310 21 H 6.945290 7.500569 6.956940 1.083167 2.150140 22 H 4.561177 5.369707 4.607080 2.154224 3.395128 16 17 18 19 20 16 C 0.000000 17 C 1.389813 0.000000 18 H 2.154425 1.082808 0.000000 19 H 1.083119 2.144089 2.479869 0.000000 20 H 2.148345 3.390741 4.291184 2.477274 0.000000 21 H 3.392032 3.866578 4.949292 4.288751 2.477184 22 H 3.866242 3.391188 4.277865 4.949327 4.290974 21 22 21 H 0.000000 22 H 2.479556 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6200623 0.5775983 0.5028380 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.4999058828 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005881 0.025807 -0.009130 Rot= 0.999981 -0.005248 0.000112 -0.003374 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892542638 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643755 -0.001033776 -0.001018412 2 6 -0.001577561 0.003194328 0.002089960 3 7 0.000321360 -0.002357852 0.000497477 4 6 -0.000114257 0.000942598 -0.000475693 5 8 0.000075744 -0.000211707 0.000032858 6 6 -0.000041335 -0.000120073 0.000076966 7 6 -0.000026030 -0.000164156 0.000092520 8 6 0.000121882 0.000365723 -0.000470328 9 8 -0.000074622 -0.000025874 0.000073527 10 1 -0.000035799 0.000262875 0.000176831 11 1 0.000072146 -0.000128666 -0.000289707 12 1 0.000138662 -0.000175166 -0.000200760 13 1 -0.000135600 0.000278602 0.000059729 14 6 0.000039901 -0.000079007 0.000064548 15 6 -0.000041203 0.000135937 0.000057701 16 6 0.000019661 -0.000082837 -0.000129504 17 6 0.000545318 -0.000741068 -0.000638187 18 1 0.000042328 -0.000071801 -0.000025581 19 1 -0.000006948 0.000003856 0.000021696 20 1 0.000018388 -0.000018073 -0.000016693 21 1 0.000023421 0.000047580 0.000019214 22 1 -0.000009210 -0.000021440 0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194328 RMS 0.000660960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871886 RMS 0.000202971 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00436 0.00842 0.01776 0.01855 Eigenvalues --- 0.01892 0.02142 0.02224 0.02268 0.02278 Eigenvalues --- 0.02610 0.02763 0.02826 0.03531 0.03647 Eigenvalues --- 0.04755 0.04948 0.05397 0.07492 0.08542 Eigenvalues --- 0.08972 0.10369 0.12721 0.14629 0.14852 Eigenvalues --- 0.15379 0.15956 0.18869 0.19823 0.20891 Eigenvalues --- 0.21593 0.22139 0.24277 0.24723 0.25596 Eigenvalues --- 0.27066 0.28177 0.29653 0.31030 0.34447 Eigenvalues --- 0.34655 0.34713 0.34755 0.35076 0.35569 Eigenvalues --- 0.35616 0.35691 0.35953 0.36241 0.40010 Eigenvalues --- 0.42633 0.43080 0.44791 0.46406 0.46923 Eigenvalues --- 0.48483 0.51665 0.94277 0.986611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.13130775D-04 EMin= 6.36114123D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03833410 RMS(Int)= 0.00048328 Iteration 2 RMS(Cart)= 0.00082548 RMS(Int)= 0.00009130 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009130 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000183 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62595 -0.00009 0.00000 -0.00037 -0.00035 2.62561 R2 2.62630 -0.00007 0.00000 0.00001 0.00000 2.62630 R3 2.04623 0.00001 0.00000 0.00004 0.00004 2.04627 R4 2.70989 0.00004 0.00000 0.00042 0.00042 2.71031 R5 2.62565 -0.00016 0.00000 -0.00042 -0.00039 2.62526 R6 2.65009 -0.00007 0.00000 -0.00097 -0.00092 2.64918 R7 2.64981 -0.00014 0.00000 -0.00099 -0.00094 2.64887 R8 2.27514 -0.00017 0.00000 -0.00020 -0.00020 2.27494 R9 2.87561 0.00001 0.00000 0.00094 0.00093 2.87653 R10 2.89447 0.00009 0.00000 0.00002 -0.00004 2.89443 R11 2.06154 -0.00008 0.00000 -0.00023 -0.00023 2.06132 R12 2.06146 -0.00002 0.00000 -0.00020 -0.00020 2.06126 R13 2.87560 -0.00003 0.00000 0.00144 0.00142 2.87702 R14 2.06149 -0.00004 0.00000 -0.00021 -0.00021 2.06128 R15 2.06137 -0.00001 0.00000 -0.00010 -0.00010 2.06127 R16 2.27519 -0.00004 0.00000 -0.00050 -0.00050 2.27469 R17 2.62859 0.00008 0.00000 0.00011 0.00008 2.62867 R18 2.04689 -0.00004 0.00000 -0.00006 -0.00006 2.04683 R19 2.62856 0.00000 0.00000 0.00022 0.00019 2.62876 R20 2.04716 -0.00001 0.00000 -0.00006 -0.00006 2.04710 R21 2.62637 0.00002 0.00000 0.00008 0.00008 2.62644 R22 2.04680 -0.00001 0.00000 -0.00004 -0.00004 2.04676 R23 2.04621 -0.00001 0.00000 0.00009 0.00009 2.04630 A1 2.08716 -0.00007 0.00000 -0.00044 -0.00040 2.08676 A2 2.08936 0.00005 0.00000 -0.00063 -0.00066 2.08870 A3 2.10665 0.00002 0.00000 0.00111 0.00108 2.10772 A4 2.08889 0.00001 0.00000 0.00024 -0.00011 2.08878 A5 2.10505 0.00016 0.00000 0.00132 0.00109 2.10614 A6 2.08832 -0.00013 0.00000 0.00029 -0.00006 2.08826 A7 2.15185 -0.00020 0.00000 0.00058 0.00006 2.15190 A8 2.15249 -0.00004 0.00000 0.00008 -0.00045 2.15204 A9 1.97720 0.00026 0.00000 0.00235 0.00202 1.97922 A10 2.18075 0.00012 0.00000 0.00017 0.00014 2.18089 A11 1.88305 -0.00019 0.00000 -0.00118 -0.00111 1.88194 A12 2.21937 0.00007 0.00000 0.00102 0.00098 2.22035 A13 1.84051 0.00007 0.00000 0.00058 0.00053 1.84104 A14 1.89308 0.00012 0.00000 -0.00059 -0.00058 1.89250 A15 1.89276 -0.00018 0.00000 -0.00025 -0.00024 1.89252 A16 1.98781 -0.00030 0.00000 -0.00474 -0.00473 1.98309 A17 1.97791 0.00029 0.00000 0.00472 0.00473 1.98264 A18 1.86862 0.00001 0.00000 0.00025 0.00024 1.86886 A19 1.84046 -0.00002 0.00000 -0.00018 -0.00023 1.84023 A20 1.98755 -0.00031 0.00000 -0.00494 -0.00492 1.98263 A21 1.97814 0.00033 0.00000 0.00527 0.00528 1.98342 A22 1.89254 0.00017 0.00000 -0.00006 -0.00005 1.89249 A23 1.89343 -0.00016 0.00000 -0.00091 -0.00090 1.89253 A24 1.86858 -0.00000 0.00000 0.00073 0.00073 1.86931 A25 1.88313 -0.00010 0.00000 -0.00086 -0.00080 1.88233 A26 2.18064 0.00000 0.00000 0.00042 0.00039 2.18103 A27 2.21941 0.00010 0.00000 0.00045 0.00041 2.21982 A28 2.09618 -0.00001 0.00000 -0.00008 -0.00009 2.09609 A29 2.08941 -0.00000 0.00000 -0.00006 -0.00006 2.08935 A30 2.09758 0.00002 0.00000 0.00015 0.00016 2.09774 A31 2.09436 0.00001 0.00000 0.00020 0.00016 2.09452 A32 2.09436 -0.00000 0.00000 0.00002 0.00004 2.09439 A33 2.09446 -0.00001 0.00000 -0.00020 -0.00018 2.09427 A34 2.09612 -0.00004 0.00000 0.00008 0.00007 2.09619 A35 2.09763 0.00002 0.00000 -0.00010 -0.00010 2.09753 A36 2.08944 0.00002 0.00000 0.00003 0.00003 2.08947 A37 2.08729 -0.00004 0.00000 -0.00068 -0.00063 2.08666 A38 2.08895 -0.00001 0.00000 0.00034 0.00032 2.08927 A39 2.10695 0.00006 0.00000 0.00033 0.00031 2.10725 D1 3.11771 0.00045 0.00000 0.02443 0.02444 -3.14103 D2 0.02261 -0.00050 0.00000 -0.02167 -0.02168 0.00092 D3 -0.02987 0.00055 0.00000 0.02987 0.02988 0.00001 D4 -3.12497 -0.00040 0.00000 -0.01623 -0.01625 -3.14122 D5 -0.01111 0.00021 0.00000 0.01006 0.01005 -0.00105 D6 3.13431 0.00016 0.00000 0.00700 0.00700 3.14131 D7 3.13654 0.00011 0.00000 0.00457 0.00456 3.14110 D8 -0.00124 0.00006 0.00000 0.00152 0.00151 0.00027 D9 -1.57080 -0.00087 0.00000 0.00000 0.00001 -1.57079 D10 1.50500 -0.00031 0.00000 0.06009 0.06007 1.56507 D11 1.52475 0.00007 0.00000 0.04569 0.04569 1.57044 D12 -1.68263 0.00064 0.00000 0.10578 0.10575 -1.57688 D13 -0.02009 0.00046 0.00000 0.01978 0.01979 -0.00029 D14 3.12147 0.00044 0.00000 0.01957 0.01959 3.14106 D15 -3.11520 -0.00049 0.00000 -0.02631 -0.02632 -3.14152 D16 0.02636 -0.00051 0.00000 -0.02652 -0.02653 -0.00017 D17 -0.03666 0.00028 0.00000 0.03429 0.03431 -0.00235 D18 3.10829 0.00024 0.00000 0.03110 0.03113 3.13941 D19 -3.11842 -0.00022 0.00000 -0.02029 -0.02031 -3.13873 D20 0.02653 -0.00026 0.00000 -0.02347 -0.02349 0.00304 D21 -3.11004 -0.00024 0.00000 -0.03065 -0.03065 -3.14069 D22 0.03380 -0.00025 0.00000 -0.03329 -0.03330 0.00051 D23 -0.02831 0.00026 0.00000 0.02397 0.02399 -0.00432 D24 3.11553 0.00025 0.00000 0.02133 0.02135 3.13688 D25 -0.01339 0.00015 0.00000 0.01293 0.01292 -0.00048 D26 2.12233 -0.00010 0.00000 0.00732 0.00731 2.12964 D27 -2.13724 -0.00013 0.00000 0.00716 0.00716 -2.13008 D28 3.13165 0.00011 0.00000 0.00965 0.00964 3.14130 D29 -1.01581 -0.00015 0.00000 0.00405 0.00404 -1.01177 D30 1.00781 -0.00017 0.00000 0.00389 0.00389 1.01170 D31 -0.00268 -0.00000 0.00000 0.00075 0.00075 -0.00193 D32 2.07008 0.00002 0.00000 -0.00220 -0.00220 2.06788 D33 -2.07131 0.00003 0.00000 -0.00091 -0.00091 -2.07223 D34 -2.07627 -0.00002 0.00000 0.00375 0.00375 -2.07252 D35 -0.00352 -0.00000 0.00000 0.00080 0.00080 -0.00272 D36 2.13828 0.00001 0.00000 0.00208 0.00209 2.14036 D37 2.06504 -0.00002 0.00000 0.00341 0.00340 2.06845 D38 -2.14538 -0.00000 0.00000 0.00045 0.00045 -2.14493 D39 -0.00359 0.00001 0.00000 0.00174 0.00174 -0.00185 D40 0.01789 -0.00015 0.00000 -0.01419 -0.01418 0.00371 D41 -3.12601 -0.00014 0.00000 -0.01147 -0.01146 -3.13747 D42 -2.11720 0.00014 0.00000 -0.00821 -0.00820 -2.12540 D43 1.02208 0.00015 0.00000 -0.00549 -0.00548 1.01660 D44 2.14233 0.00014 0.00000 -0.00855 -0.00855 2.13378 D45 -1.00157 0.00015 0.00000 -0.00583 -0.00583 -1.00740 D46 -0.00272 0.00011 0.00000 0.00328 0.00327 0.00056 D47 -3.13886 -0.00005 0.00000 -0.00208 -0.00208 -3.14095 D48 3.13504 0.00016 0.00000 0.00634 0.00634 3.14138 D49 -0.00111 0.00000 0.00000 0.00098 0.00098 -0.00012 D50 0.00526 -0.00015 0.00000 -0.00518 -0.00518 0.00008 D51 -3.13412 -0.00017 0.00000 -0.00729 -0.00729 -3.14141 D52 3.14140 0.00001 0.00000 0.00018 0.00018 3.14158 D53 0.00203 -0.00001 0.00000 -0.00193 -0.00193 0.00010 D54 0.00606 -0.00014 0.00000 -0.00627 -0.00627 -0.00021 D55 -3.13550 -0.00012 0.00000 -0.00606 -0.00606 -3.14156 D56 -3.13774 -0.00012 0.00000 -0.00417 -0.00417 3.14127 D57 0.00388 -0.00010 0.00000 -0.00396 -0.00396 -0.00008 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.111621 0.001800 NO RMS Displacement 0.038225 0.001200 NO Predicted change in Energy=-1.096688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000734 -0.888804 1.755017 2 6 0 0.001054 0.002693 1.391538 3 7 0 1.246489 -0.000073 2.102814 4 6 0 1.486268 0.787076 3.237794 5 8 0 0.690815 1.542200 3.734073 6 6 0 2.907596 0.508692 3.706202 7 6 0 3.467203 -0.524036 2.723192 8 6 0 2.340953 -0.794981 1.735254 9 8 0 2.360800 -1.551028 0.798810 10 1 0 4.336493 -0.171009 2.166853 11 1 0 3.748414 -1.467489 3.192888 12 1 0 3.459166 1.449743 3.712604 13 1 0 2.867796 0.153705 4.736827 14 6 0 -2.206377 -0.884506 1.063717 15 6 0 -2.406568 0.008387 0.016037 16 6 0 -1.399059 0.898371 -0.341668 17 6 0 -0.191388 0.897279 0.346245 18 1 0 0.599830 1.585592 0.076474 19 1 0 -1.552000 1.594917 -1.156856 20 1 0 -3.347162 0.010781 -0.521340 21 1 0 -2.988886 -1.578635 1.344881 22 1 0 -0.833500 -1.578874 2.572561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389411 0.000000 3 N 2.441478 1.434235 0.000000 4 C 3.345501 2.495952 1.401883 0.000000 5 O 3.561991 2.886749 2.312657 1.203848 0.000000 6 C 4.586411 3.749892 2.364101 1.522195 2.446024 7 C 4.586161 3.750324 2.364524 2.430624 3.605487 8 C 3.343062 2.495907 1.401724 2.343292 3.490078 9 O 3.557075 2.886828 2.312483 3.490011 4.579593 10 H 5.401003 4.407643 3.095391 3.191963 4.322295 11 H 4.995673 4.410102 3.098580 3.194117 4.324352 12 H 5.402931 4.409064 3.096665 2.134690 2.769978 13 H 4.994351 4.408171 3.096822 2.134684 2.769960 14 C 1.389780 2.401529 3.712712 4.599611 4.627464 15 C 2.409434 2.772848 4.207082 5.112754 5.076432 16 C 2.783656 2.401366 3.712360 4.598918 4.625338 17 C 2.414492 1.389229 2.440956 3.344806 3.559717 18 H 3.391452 2.143244 2.653028 3.378956 3.658987 19 H 3.866751 3.382524 4.582683 5.403390 5.380909 20 H 3.390690 3.856128 5.290362 6.172177 6.062923 21 H 2.144021 3.382679 4.583090 5.404323 5.384054 22 H 1.082840 2.143047 2.653229 3.379582 3.662478 6 7 8 9 10 6 C 0.000000 7 C 1.531664 0.000000 8 C 2.430079 1.522456 0.000000 9 O 3.604770 2.445830 1.203714 0.000000 10 H 2.207563 1.090783 2.134901 2.771166 0.000000 11 H 2.208112 1.090778 2.134926 2.768404 1.754835 12 H 1.090801 2.207896 3.193604 4.324492 2.405387 13 H 1.090773 2.207566 3.191709 4.321011 2.977797 14 C 5.922538 5.922272 4.597519 4.623152 6.673465 15 C 6.489066 6.489480 5.112736 5.076644 7.080048 16 C 5.923207 5.924281 4.600949 4.629987 6.350812 17 C 4.587376 4.588605 3.347513 3.565485 4.995755 18 H 4.434008 4.435930 3.383813 3.668947 4.627957 19 H 6.687094 6.688582 5.406570 5.388098 6.988555 20 H 7.565846 7.566279 6.172205 6.063239 8.142358 21 H 6.685901 6.685282 5.401267 5.377555 7.504547 22 H 4.431577 4.430735 3.375310 3.653836 5.373594 11 12 13 14 15 11 H 0.000000 12 H 2.977249 0.000000 13 H 2.405724 1.754555 0.000000 14 C 6.350808 6.675605 6.349555 0.000000 15 C 7.081977 7.081593 7.079964 1.391032 0.000000 16 C 6.677339 6.351653 6.674705 2.409465 1.391078 17 C 5.405325 4.996413 5.402658 2.783830 2.409604 18 H 5.380234 4.627710 5.377067 3.866631 3.395535 19 H 7.509527 6.988885 7.506476 3.392152 2.150126 20 H 8.144198 8.143894 8.142140 2.148333 1.083280 21 H 6.987037 7.506968 6.986202 1.083138 2.150246 22 H 4.625056 5.375798 4.624442 2.154889 3.395550 16 17 18 19 20 16 C 0.000000 17 C 1.389854 0.000000 18 H 2.154687 1.082856 0.000000 19 H 1.083097 2.144126 2.480235 0.000000 20 H 2.148302 3.390795 4.291405 2.477089 0.000000 21 H 3.392278 3.866965 4.949755 4.288911 2.477375 22 H 3.866436 3.391184 4.277702 4.949520 4.291588 21 22 21 H 0.000000 22 H 2.480502 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6198695 0.5773950 0.5031378 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5087723372 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.24D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.007538 0.026788 0.011745 Rot= 0.999986 -0.004818 -0.000116 -0.002314 Ang= -0.61 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892651860 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177045 0.000034027 -0.000065588 2 6 -0.000016497 0.000016316 0.000032901 3 7 -0.000280360 -0.000056444 0.000055318 4 6 0.000268444 -0.000082557 -0.000095344 5 8 0.000018597 0.000028592 0.000055387 6 6 -0.000174742 0.000136222 0.000068078 7 6 -0.000328727 -0.000050935 -0.000241439 8 6 0.000285719 0.000129753 0.000347763 9 8 0.000027974 -0.000140520 -0.000247173 10 1 0.000049898 -0.000019631 0.000006149 11 1 0.000046453 0.000023089 0.000027163 12 1 0.000039635 -0.000004513 0.000023181 13 1 0.000022140 0.000007731 0.000047397 14 6 -0.000044440 -0.000003847 0.000104896 15 6 0.000076947 0.000021924 -0.000013593 16 6 -0.000016889 0.000013406 -0.000002660 17 6 -0.000061435 -0.000013020 -0.000030361 18 1 -0.000025492 -0.000027312 -0.000001498 19 1 -0.000001286 -0.000000873 -0.000007453 20 1 -0.000006835 -0.000010016 -0.000008016 21 1 0.000006599 0.000017066 -0.000023844 22 1 -0.000062747 -0.000018458 -0.000031263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347763 RMS 0.000108934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281207 RMS 0.000049071 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 46 out of 61 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= -1.09D-04 DEPred=-1.10D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.8719D+00 5.1066D-01 Trust test= 9.96D-01 RLast= 1.70D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00421 0.00856 0.01775 0.01853 Eigenvalues --- 0.01905 0.02148 0.02220 0.02268 0.02278 Eigenvalues --- 0.02611 0.02760 0.02831 0.03528 0.03638 Eigenvalues --- 0.04754 0.04949 0.05398 0.07493 0.08543 Eigenvalues --- 0.08975 0.10366 0.12726 0.14626 0.14854 Eigenvalues --- 0.15390 0.15956 0.18926 0.19861 0.20891 Eigenvalues --- 0.21590 0.22161 0.24321 0.24736 0.25633 Eigenvalues --- 0.27140 0.28186 0.29687 0.31045 0.34451 Eigenvalues --- 0.34656 0.34713 0.34757 0.35082 0.35569 Eigenvalues --- 0.35616 0.35691 0.35953 0.36243 0.40015 Eigenvalues --- 0.42646 0.43085 0.44837 0.46449 0.46931 Eigenvalues --- 0.48480 0.51807 0.94307 0.986931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74481367D-06 EMin= 6.34763143D-04 Quartic linear search produced a step of 0.02190. Iteration 1 RMS(Cart)= 0.00195989 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62561 -0.00009 -0.00001 -0.00020 -0.00020 2.62540 R2 2.62630 -0.00001 0.00000 -0.00002 -0.00002 2.62628 R3 2.04627 -0.00002 0.00000 -0.00003 -0.00003 2.04624 R4 2.71031 0.00000 0.00001 -0.00013 -0.00013 2.71019 R5 2.62526 0.00004 -0.00001 0.00005 0.00005 2.62531 R6 2.64918 0.00005 -0.00002 0.00011 0.00009 2.64927 R7 2.64887 0.00012 -0.00002 0.00043 0.00041 2.64928 R8 2.27494 0.00003 -0.00000 0.00007 0.00006 2.27501 R9 2.87653 -0.00016 0.00002 -0.00064 -0.00062 2.87591 R10 2.89443 0.00006 -0.00000 0.00033 0.00032 2.89475 R11 2.06132 0.00002 -0.00000 0.00006 0.00006 2.06137 R12 2.06126 0.00004 -0.00000 0.00009 0.00008 2.06134 R13 2.87702 -0.00021 0.00003 -0.00086 -0.00083 2.87620 R14 2.06128 0.00003 -0.00000 0.00005 0.00005 2.06133 R15 2.06127 0.00000 -0.00000 0.00006 0.00006 2.06133 R16 2.27469 0.00028 -0.00001 0.00024 0.00023 2.27492 R17 2.62867 0.00001 0.00000 0.00001 0.00001 2.62868 R18 2.04683 -0.00002 -0.00000 -0.00005 -0.00005 2.04678 R19 2.62876 -0.00006 0.00000 -0.00011 -0.00010 2.62865 R20 2.04710 0.00001 -0.00000 0.00002 0.00002 2.04712 R21 2.62644 -0.00003 0.00000 -0.00008 -0.00008 2.62636 R22 2.04676 0.00001 -0.00000 0.00002 0.00002 2.04677 R23 2.04630 -0.00004 0.00000 -0.00008 -0.00007 2.04623 A1 2.08676 0.00001 -0.00001 0.00008 0.00007 2.08684 A2 2.08870 0.00007 -0.00001 0.00048 0.00046 2.08916 A3 2.10772 -0.00007 0.00002 -0.00056 -0.00054 2.10719 A4 2.08878 -0.00002 -0.00000 -0.00022 -0.00023 2.08855 A5 2.10614 -0.00003 0.00002 -0.00015 -0.00013 2.10601 A6 2.08826 0.00005 -0.00000 0.00037 0.00037 2.08863 A7 2.15190 0.00006 0.00000 0.00049 0.00047 2.15238 A8 2.15204 0.00004 -0.00001 -0.00010 -0.00013 2.15192 A9 1.97922 -0.00010 0.00004 -0.00037 -0.00034 1.97889 A10 2.18089 0.00002 0.00000 0.00002 0.00003 2.18091 A11 1.88194 0.00010 -0.00002 0.00041 0.00039 1.88233 A12 2.22035 -0.00012 0.00002 -0.00044 -0.00042 2.21994 A13 1.84104 -0.00008 0.00001 -0.00035 -0.00034 1.84070 A14 1.89250 0.00005 -0.00001 0.00029 0.00027 1.89277 A15 1.89252 0.00004 -0.00001 0.00043 0.00042 1.89294 A16 1.98309 0.00000 -0.00010 -0.00028 -0.00039 1.98270 A17 1.98264 0.00003 0.00010 0.00020 0.00031 1.98295 A18 1.86886 -0.00003 0.00001 -0.00023 -0.00023 1.86864 A19 1.84023 0.00009 -0.00001 0.00035 0.00034 1.84057 A20 1.98263 -0.00003 -0.00011 0.00032 0.00021 1.98284 A21 1.98342 -0.00003 0.00012 -0.00070 -0.00058 1.98284 A22 1.89249 -0.00002 -0.00000 0.00036 0.00036 1.89286 A23 1.89253 -0.00000 -0.00002 0.00026 0.00024 1.89277 A24 1.86931 -0.00001 0.00002 -0.00052 -0.00050 1.86881 A25 1.88233 -0.00001 -0.00002 -0.00002 -0.00004 1.88229 A26 2.18103 0.00001 0.00001 -0.00011 -0.00010 2.18093 A27 2.21982 -0.00000 0.00001 0.00013 0.00014 2.21996 A28 2.09609 -0.00000 -0.00000 -0.00003 -0.00003 2.09606 A29 2.08935 0.00002 -0.00000 0.00012 0.00012 2.08947 A30 2.09774 -0.00002 0.00000 -0.00010 -0.00009 2.09765 A31 2.09452 0.00001 0.00000 0.00005 0.00005 2.09457 A32 2.09439 -0.00001 0.00000 -0.00006 -0.00006 2.09433 A33 2.09427 -0.00000 -0.00000 0.00002 0.00001 2.09429 A34 2.09619 -0.00003 0.00000 -0.00013 -0.00013 2.09606 A35 2.09753 0.00002 -0.00000 0.00009 0.00009 2.09762 A36 2.08947 0.00002 0.00000 0.00004 0.00004 2.08951 A37 2.08666 0.00004 -0.00001 0.00018 0.00017 2.08683 A38 2.08927 -0.00002 0.00001 -0.00006 -0.00006 2.08922 A39 2.10725 -0.00003 0.00001 -0.00012 -0.00012 2.10714 D1 -3.14103 -0.00002 0.00054 -0.00096 -0.00043 -3.14146 D2 0.00092 -0.00002 -0.00047 -0.00051 -0.00099 -0.00006 D3 0.00001 -0.00000 0.00065 -0.00061 0.00004 0.00005 D4 -3.14122 -0.00001 -0.00036 -0.00016 -0.00052 3.14145 D5 -0.00105 0.00003 0.00022 0.00084 0.00106 0.00001 D6 3.14131 0.00001 0.00015 0.00012 0.00027 3.14158 D7 3.14110 0.00001 0.00010 0.00048 0.00058 -3.14151 D8 0.00027 -0.00001 0.00003 -0.00024 -0.00021 0.00007 D9 -1.57079 -0.00003 0.00000 0.00000 -0.00000 -1.57079 D10 1.56507 0.00001 0.00132 0.00363 0.00495 1.57001 D11 1.57044 -0.00002 0.00100 -0.00044 0.00056 1.57099 D12 -1.57688 0.00001 0.00232 0.00319 0.00550 -1.57138 D13 -0.00029 0.00001 0.00043 -0.00005 0.00038 0.00009 D14 3.14106 0.00001 0.00043 0.00019 0.00062 -3.14150 D15 -3.14152 0.00000 -0.00058 0.00040 -0.00018 3.14148 D16 -0.00017 0.00001 -0.00058 0.00064 0.00006 -0.00011 D17 -0.00235 0.00002 0.00075 0.00153 0.00228 -0.00008 D18 3.13941 0.00001 0.00068 0.00150 0.00219 -3.14158 D19 -3.13873 -0.00002 -0.00044 -0.00178 -0.00223 -3.14095 D20 0.00304 -0.00002 -0.00051 -0.00180 -0.00232 0.00072 D21 -3.14069 -0.00001 -0.00067 0.00020 -0.00047 -3.14116 D22 0.00051 -0.00000 -0.00073 0.00054 -0.00018 0.00032 D23 -0.00432 0.00002 0.00053 0.00351 0.00403 -0.00029 D24 3.13688 0.00003 0.00047 0.00385 0.00432 3.14120 D25 -0.00048 0.00001 0.00028 -0.00065 -0.00036 -0.00084 D26 2.12964 -0.00001 0.00016 -0.00103 -0.00087 2.12877 D27 -2.13008 0.00001 0.00016 -0.00092 -0.00076 -2.13084 D28 3.14130 0.00001 0.00021 -0.00067 -0.00046 3.14084 D29 -1.01177 -0.00001 0.00009 -0.00105 -0.00096 -1.01274 D30 1.01170 -0.00000 0.00009 -0.00094 -0.00086 1.01084 D31 -0.00193 -0.00000 0.00002 0.00257 0.00259 0.00066 D32 2.06788 0.00002 -0.00005 0.00342 0.00337 2.07125 D33 -2.07223 -0.00004 -0.00002 0.00242 0.00240 -2.06983 D34 -2.07252 -0.00001 0.00008 0.00261 0.00269 -2.06984 D35 -0.00272 0.00002 0.00002 0.00346 0.00347 0.00076 D36 2.14036 -0.00004 0.00005 0.00245 0.00250 2.14286 D37 2.06845 0.00001 0.00007 0.00298 0.00306 2.07150 D38 -2.14493 0.00003 0.00001 0.00383 0.00384 -2.14109 D39 -0.00185 -0.00003 0.00004 0.00283 0.00287 0.00102 D40 0.00371 -0.00001 -0.00031 -0.00367 -0.00398 -0.00027 D41 -3.13747 -0.00002 -0.00025 -0.00402 -0.00427 3.14144 D42 -2.12540 -0.00002 -0.00018 -0.00444 -0.00462 -2.13002 D43 1.01660 -0.00003 -0.00012 -0.00480 -0.00492 1.01169 D44 2.13378 -0.00000 -0.00019 -0.00416 -0.00435 2.12944 D45 -1.00740 -0.00001 -0.00013 -0.00452 -0.00464 -1.01205 D46 0.00056 -0.00002 0.00007 -0.00060 -0.00053 0.00003 D47 -3.14095 -0.00002 -0.00005 -0.00063 -0.00068 3.14156 D48 3.14138 0.00001 0.00014 0.00012 0.00026 -3.14155 D49 -0.00012 0.00000 0.00002 0.00009 0.00011 -0.00001 D50 0.00008 0.00000 -0.00011 0.00003 -0.00008 -0.00000 D51 -3.14141 -0.00000 -0.00016 -0.00009 -0.00025 3.14153 D52 3.14158 0.00000 0.00000 0.00006 0.00007 -3.14154 D53 0.00010 -0.00000 -0.00004 -0.00006 -0.00010 -0.00000 D54 -0.00021 0.00000 -0.00014 0.00029 0.00015 -0.00006 D55 -3.14156 -0.00000 -0.00013 0.00004 -0.00009 3.14154 D56 3.14127 0.00001 -0.00009 0.00041 0.00032 -3.14159 D57 -0.00008 0.00000 -0.00009 0.00017 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010521 0.001800 NO RMS Displacement 0.001960 0.001200 NO Predicted change in Energy=-9.255786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001787 -0.888592 1.755833 2 6 0 0.000554 0.002121 1.392367 3 7 0 1.245575 -0.001315 2.104231 4 6 0 1.485981 0.785800 3.239163 5 8 0 0.690449 1.540160 3.736559 6 6 0 2.907651 0.508860 3.706318 7 6 0 3.466940 -0.523730 2.722714 8 6 0 2.341679 -0.793040 1.733877 9 8 0 2.362999 -1.545460 0.794392 10 1 0 4.337429 -0.171572 2.167648 11 1 0 3.746941 -1.467570 3.192432 12 1 0 3.458794 1.450204 3.711614 13 1 0 2.869545 0.154431 4.737244 14 6 0 -2.207404 -0.883614 1.064517 15 6 0 -2.406510 0.008444 0.015910 16 6 0 -1.398253 0.897294 -0.342297 17 6 0 -0.190952 0.895896 0.346176 18 1 0 0.600883 1.583272 0.075980 19 1 0 -1.550226 1.593051 -1.158353 20 1 0 -3.346879 0.010917 -0.521876 21 1 0 -2.990508 -1.576976 1.345810 22 1 0 -0.835701 -1.578580 2.573658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389304 0.000000 3 N 2.441163 1.434168 0.000000 4 C 3.345571 2.496257 1.401933 0.000000 5 O 3.561709 2.887343 2.312748 1.203882 0.000000 6 C 4.587044 3.749982 2.364203 1.521866 2.445503 7 C 4.586666 3.749956 2.364297 2.430183 3.605056 8 C 3.344903 2.495952 1.401939 2.343255 3.490146 9 O 3.560566 2.886820 2.312725 3.490106 4.579827 10 H 5.402864 4.409049 3.097187 3.193034 4.323421 11 H 4.994942 4.408586 3.096920 3.192460 4.322575 12 H 5.402946 4.408545 3.096599 2.134628 2.769919 13 H 4.996390 4.409365 3.097465 2.134742 2.769490 14 C 1.389768 2.401478 3.712482 4.599687 4.627314 15 C 2.409409 2.772839 4.207007 5.113231 5.077453 16 C 2.783653 2.401470 3.712523 4.599793 4.627420 17 C 2.414328 1.389253 2.441179 3.345683 3.561830 18 H 3.391248 2.143200 2.653365 3.380102 3.661928 19 H 3.866757 3.382624 4.582898 5.404475 5.383640 20 H 3.390653 3.856127 5.290295 6.172714 6.064063 21 H 2.144062 3.382628 4.582828 5.404299 5.383461 22 H 1.082824 2.143219 2.653269 3.379851 3.661694 6 7 8 9 10 6 C 0.000000 7 C 1.531836 0.000000 8 C 2.430183 1.522018 0.000000 9 O 3.605022 2.445617 1.203837 0.000000 10 H 2.207885 1.090809 2.134806 2.769797 0.000000 11 H 2.207886 1.090811 2.134744 2.769829 1.754557 12 H 1.090833 2.207805 3.192418 4.322610 2.405408 13 H 1.090817 2.207966 3.193205 4.323459 2.977211 14 C 5.922997 5.922611 4.598957 4.625970 6.675234 15 C 6.489209 6.489022 5.112640 5.076305 7.081179 16 C 5.923089 5.923150 4.599437 4.626676 6.351405 17 C 4.587122 4.587313 3.345510 3.561430 4.996346 18 H 4.433384 4.433841 3.380215 3.661985 4.627778 19 H 6.686790 6.686957 5.404197 5.383010 6.988609 20 H 7.566024 7.565801 6.172071 6.062803 8.143429 21 H 6.686628 6.686092 5.403459 5.381923 7.506613 22 H 4.433171 4.432566 3.379060 3.660405 5.376410 11 12 13 14 15 11 H 0.000000 12 H 2.977580 0.000000 13 H 2.405651 1.754469 0.000000 14 C 6.350059 6.675300 6.351525 0.000000 15 C 7.080527 7.080868 7.081600 1.391038 0.000000 16 C 6.675321 6.350655 6.675903 2.409457 1.391024 17 C 5.403160 4.995405 5.403507 2.783658 2.409428 18 H 5.377508 4.626359 5.377341 3.866420 3.395306 19 H 7.507110 6.987651 7.507467 3.392182 2.150138 20 H 8.142744 8.143167 8.143885 2.148309 1.083289 21 H 6.986787 7.506953 6.988549 1.083110 2.150173 22 H 4.625560 5.376910 4.627448 2.154543 3.395315 16 17 18 19 20 16 C 0.000000 17 C 1.389811 0.000000 18 H 2.154545 1.082817 0.000000 19 H 1.083106 2.144122 2.480109 0.000000 20 H 2.148268 3.390661 4.291218 2.477138 0.000000 21 H 3.392196 3.866766 4.949517 4.288859 2.477227 22 H 3.866421 3.391225 4.277788 4.949514 4.291253 21 22 21 H 0.000000 22 H 2.480083 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197999 0.5773796 0.5031154 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5045119946 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.24D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000201 0.002382 0.000113 Rot= 1.000000 -0.000411 -0.000037 -0.000259 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892652910 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029986 0.000003418 0.000009763 2 6 -0.000015780 -0.000008041 0.000027675 3 7 -0.000032760 -0.000023375 -0.000025960 4 6 0.000044004 -0.000023594 -0.000020537 5 8 -0.000009142 0.000017584 0.000013454 6 6 -0.000026437 0.000016534 -0.000002512 7 6 -0.000080639 -0.000006763 -0.000068498 8 6 0.000075331 0.000073864 0.000139128 9 8 0.000014941 -0.000050164 -0.000064366 10 1 0.000015004 -0.000006841 0.000004924 11 1 0.000015219 -0.000002887 0.000007542 12 1 0.000004156 -0.000000154 0.000004918 13 1 0.000005134 -0.000002917 0.000001713 14 6 -0.000023291 -0.000009469 0.000001727 15 6 0.000006891 -0.000002174 -0.000000946 16 6 0.000001765 0.000008106 -0.000006487 17 6 -0.000000248 0.000015689 -0.000008813 18 1 -0.000004013 -0.000003684 -0.000000885 19 1 -0.000001183 -0.000002449 0.000003018 20 1 -0.000007863 -0.000001364 -0.000001180 21 1 -0.000000667 0.000006014 -0.000006857 22 1 -0.000010406 0.000002668 -0.000006821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139128 RMS 0.000030053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082045 RMS 0.000014197 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 46 out of 61 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= -1.05D-06 DEPred=-9.26D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.8719D+00 5.4073D-02 Trust test= 1.13D+00 RLast= 1.80D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00064 0.00408 0.00856 0.01768 0.01858 Eigenvalues --- 0.01903 0.02141 0.02225 0.02268 0.02282 Eigenvalues --- 0.02607 0.02761 0.02829 0.03530 0.03653 Eigenvalues --- 0.04754 0.04931 0.05275 0.07493 0.08538 Eigenvalues --- 0.08978 0.10371 0.12668 0.14528 0.14862 Eigenvalues --- 0.15437 0.15954 0.18949 0.19864 0.20864 Eigenvalues --- 0.21589 0.22121 0.23035 0.24774 0.25362 Eigenvalues --- 0.27056 0.28205 0.29559 0.30894 0.34457 Eigenvalues --- 0.34662 0.34695 0.34759 0.35084 0.35577 Eigenvalues --- 0.35616 0.35686 0.35954 0.36207 0.39884 Eigenvalues --- 0.42656 0.43091 0.44808 0.46408 0.46967 Eigenvalues --- 0.48613 0.52408 0.92857 0.983061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.82557082D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06729 -0.06729 Iteration 1 RMS(Cart)= 0.00033296 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.00000 -0.00001 0.00001 -0.00001 2.62539 R2 2.62628 0.00002 -0.00000 0.00006 0.00006 2.62634 R3 2.04624 -0.00001 -0.00000 -0.00002 -0.00002 2.04622 R4 2.71019 0.00002 -0.00001 0.00003 0.00002 2.71020 R5 2.62531 0.00002 0.00000 0.00005 0.00005 2.62536 R6 2.64927 0.00000 0.00001 0.00005 0.00006 2.64933 R7 2.64928 0.00003 0.00003 0.00003 0.00006 2.64934 R8 2.27501 0.00002 0.00000 0.00002 0.00003 2.27504 R9 2.87591 -0.00002 -0.00004 -0.00009 -0.00013 2.87578 R10 2.89475 -0.00000 0.00002 -0.00002 0.00001 2.89476 R11 2.06137 0.00000 0.00000 -0.00000 0.00000 2.06138 R12 2.06134 0.00000 0.00001 0.00001 0.00002 2.06136 R13 2.87620 -0.00007 -0.00006 -0.00028 -0.00034 2.87586 R14 2.06133 0.00001 0.00000 0.00003 0.00003 2.06136 R15 2.06133 0.00001 0.00000 0.00003 0.00004 2.06137 R16 2.27492 0.00008 0.00002 0.00009 0.00011 2.27503 R17 2.62868 0.00000 0.00000 0.00001 0.00001 2.62869 R18 2.04678 -0.00001 -0.00000 -0.00001 -0.00002 2.04676 R19 2.62865 0.00000 -0.00001 0.00001 -0.00000 2.62865 R20 2.04712 0.00001 0.00000 0.00002 0.00002 2.04714 R21 2.62636 0.00000 -0.00001 0.00001 0.00000 2.62637 R22 2.04677 -0.00000 0.00000 -0.00001 -0.00001 2.04676 R23 2.04623 -0.00000 -0.00000 -0.00002 -0.00002 2.04621 A1 2.08684 -0.00000 0.00000 -0.00000 0.00000 2.08684 A2 2.08916 0.00001 0.00003 0.00007 0.00010 2.08926 A3 2.10719 -0.00001 -0.00004 -0.00006 -0.00010 2.10709 A4 2.08855 0.00002 -0.00002 0.00004 0.00002 2.08857 A5 2.10601 -0.00001 -0.00001 -0.00002 -0.00003 2.10598 A6 2.08863 -0.00002 0.00002 -0.00002 0.00001 2.08863 A7 2.15238 -0.00002 0.00003 -0.00004 -0.00001 2.15237 A8 2.15192 0.00006 -0.00001 0.00017 0.00016 2.15208 A9 1.97889 -0.00003 -0.00002 -0.00013 -0.00015 1.97874 A10 2.18091 0.00000 0.00000 0.00004 0.00004 2.18095 A11 1.88233 0.00001 0.00003 0.00003 0.00006 1.88239 A12 2.21994 -0.00002 -0.00003 -0.00007 -0.00010 2.21984 A13 1.84070 -0.00000 -0.00002 -0.00002 -0.00004 1.84066 A14 1.89277 0.00000 0.00002 0.00007 0.00009 1.89286 A15 1.89294 0.00000 0.00003 0.00001 0.00004 1.89298 A16 1.98270 -0.00000 -0.00003 0.00006 0.00003 1.98274 A17 1.98295 -0.00000 0.00002 -0.00008 -0.00006 1.98289 A18 1.86864 -0.00000 -0.00002 -0.00004 -0.00005 1.86858 A19 1.84057 0.00001 0.00002 0.00002 0.00004 1.84061 A20 1.98284 -0.00000 0.00001 0.00002 0.00004 1.98288 A21 1.98284 -0.00000 -0.00004 -0.00002 -0.00006 1.98278 A22 1.89286 0.00000 0.00002 0.00007 0.00010 1.89295 A23 1.89277 0.00000 0.00002 0.00009 0.00011 1.89288 A24 1.86881 -0.00001 -0.00003 -0.00016 -0.00019 1.86861 A25 1.88229 0.00002 -0.00000 0.00010 0.00009 1.88239 A26 2.18093 0.00000 -0.00001 -0.00002 -0.00003 2.18090 A27 2.21996 -0.00002 0.00001 -0.00007 -0.00007 2.21990 A28 2.09606 0.00000 -0.00000 0.00000 0.00000 2.09607 A29 2.08947 0.00001 0.00001 0.00005 0.00006 2.08953 A30 2.09765 -0.00001 -0.00001 -0.00005 -0.00006 2.09759 A31 2.09457 0.00000 0.00000 0.00000 0.00001 2.09457 A32 2.09433 -0.00000 -0.00000 -0.00004 -0.00004 2.09429 A33 2.09429 0.00000 0.00000 0.00003 0.00003 2.09432 A34 2.09606 -0.00000 -0.00001 -0.00000 -0.00001 2.09605 A35 2.09762 -0.00000 0.00001 0.00002 0.00002 2.09764 A36 2.08951 0.00000 0.00000 -0.00002 -0.00001 2.08950 A37 2.08683 0.00001 0.00001 0.00002 0.00003 2.08686 A38 2.08922 -0.00000 -0.00000 0.00003 0.00002 2.08924 A39 2.10714 -0.00000 -0.00001 -0.00004 -0.00005 2.10708 D1 -3.14146 -0.00000 -0.00003 -0.00010 -0.00013 -3.14159 D2 -0.00006 0.00000 -0.00007 0.00001 -0.00006 -0.00012 D3 0.00005 -0.00000 0.00000 -0.00006 -0.00006 -0.00000 D4 3.14145 0.00000 -0.00003 0.00005 0.00002 3.14146 D5 0.00001 0.00000 0.00007 -0.00002 0.00005 0.00006 D6 3.14158 0.00000 0.00002 0.00002 0.00004 -3.14157 D7 -3.14151 -0.00000 0.00004 -0.00006 -0.00002 -3.14153 D8 0.00007 -0.00000 -0.00001 -0.00002 -0.00004 0.00003 D9 -1.57079 -0.00000 -0.00000 0.00000 -0.00000 -1.57080 D10 1.57001 0.00000 0.00033 0.00050 0.00083 1.57085 D11 1.57099 -0.00001 0.00004 -0.00011 -0.00007 1.57092 D12 -1.57138 0.00000 0.00037 0.00039 0.00076 -1.57062 D13 0.00009 -0.00000 0.00003 0.00001 0.00003 0.00012 D14 -3.14150 -0.00000 0.00004 0.00004 0.00008 -3.14143 D15 3.14148 0.00000 -0.00001 0.00012 0.00010 3.14159 D16 -0.00011 0.00000 0.00000 0.00015 0.00015 0.00004 D17 -0.00008 0.00000 0.00015 0.00021 0.00036 0.00029 D18 -3.14158 0.00000 0.00015 0.00017 0.00032 -3.14126 D19 -3.14095 -0.00000 -0.00015 -0.00025 -0.00040 -3.14135 D20 0.00072 -0.00000 -0.00016 -0.00028 -0.00044 0.00028 D21 -3.14116 -0.00000 -0.00003 -0.00031 -0.00035 -3.14151 D22 0.00032 -0.00000 -0.00001 -0.00027 -0.00028 0.00004 D23 -0.00029 0.00000 0.00027 0.00014 0.00041 0.00013 D24 3.14120 0.00000 0.00029 0.00019 0.00048 -3.14150 D25 -0.00084 0.00000 -0.00002 0.00030 0.00028 -0.00056 D26 2.12877 0.00000 -0.00006 0.00040 0.00034 2.12911 D27 -2.13084 0.00000 -0.00005 0.00040 0.00035 -2.13049 D28 3.14084 0.00000 -0.00003 0.00026 0.00023 3.14107 D29 -1.01274 0.00000 -0.00006 0.00036 0.00030 -1.01244 D30 1.01084 0.00000 -0.00006 0.00036 0.00030 1.01114 D31 0.00066 -0.00000 0.00017 -0.00021 -0.00004 0.00062 D32 2.07125 0.00001 0.00023 -0.00010 0.00012 2.07138 D33 -2.06983 -0.00001 0.00016 -0.00032 -0.00016 -2.06999 D34 -2.06984 -0.00000 0.00018 -0.00032 -0.00014 -2.06997 D35 0.00076 0.00000 0.00023 -0.00021 0.00002 0.00078 D36 2.14286 -0.00001 0.00017 -0.00043 -0.00026 2.14260 D37 2.07150 0.00000 0.00021 -0.00026 -0.00005 2.07145 D38 -2.14109 0.00001 0.00026 -0.00015 0.00011 -2.14098 D39 0.00102 -0.00000 0.00019 -0.00037 -0.00017 0.00084 D40 -0.00027 -0.00000 -0.00027 0.00006 -0.00021 -0.00048 D41 3.14144 -0.00000 -0.00029 0.00001 -0.00028 3.14116 D42 -2.13002 -0.00000 -0.00031 -0.00002 -0.00033 -2.13034 D43 1.01169 -0.00001 -0.00033 -0.00007 -0.00040 1.01129 D44 2.12944 0.00000 -0.00029 0.00009 -0.00021 2.12923 D45 -1.01205 -0.00000 -0.00031 0.00004 -0.00027 -1.01232 D46 0.00003 -0.00000 -0.00004 0.00001 -0.00002 0.00001 D47 3.14156 0.00000 -0.00005 0.00008 0.00003 -3.14159 D48 -3.14155 -0.00000 0.00002 -0.00002 -0.00001 -3.14155 D49 -0.00001 0.00000 0.00001 0.00004 0.00005 0.00004 D50 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 D51 3.14153 0.00000 -0.00002 0.00004 0.00002 3.14155 D52 -3.14154 -0.00000 0.00000 -0.00006 -0.00006 3.14159 D53 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 D54 -0.00006 -0.00000 0.00001 -0.00001 0.00000 -0.00006 D55 3.14154 0.00000 -0.00001 -0.00004 -0.00005 3.14149 D56 -3.14159 -0.00000 0.00002 -0.00005 -0.00003 3.14157 D57 0.00000 -0.00000 0.00001 -0.00008 -0.00007 -0.00007 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-4.913129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4342 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4019 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5219 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.522 -DE/DX = -0.0001 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2038 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5669 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7002 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7329 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6649 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6655 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6696 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3222 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.2958 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 113.3819 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9572 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8498 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.193 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4642 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4477 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4575 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6004 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6147 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0649 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4567 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6085 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6084 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4526 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4477 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0748 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8473 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9583 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1944 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.0956 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.718 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1864 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0099 -DE/DX = 0.0 ! ! A32 A(14,15,20) 119.9963 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.9937 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.0952 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1846 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7202 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5668 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7032 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.73 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.9923 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) -0.0037 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 0.003 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 179.9917 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -180.0008 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.995 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.0039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -89.9999 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 89.9552 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 90.0113 -DE/DX = 0.0 ! ! D12 D(17,2,3,8) -90.0336 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) 0.0051 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) -179.995 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) 179.9938 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) -0.0063 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0043 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -179.9995 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -179.9635 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 0.0414 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.9755 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0184 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.0163 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -180.0225 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) -0.0481 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 121.9696 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.088 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.9568 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.0255 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.917 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.0378 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.6741 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.5924 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.5928 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.0434 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.777 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.6883 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.6754 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.0582 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.0153 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.9911 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.0409 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.9654 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.0076 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.986 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0015 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -180.0017 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9973 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0006 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0001 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.9965 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 180.0032 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0002 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.0032 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.9969 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 180.0001 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01693989 RMS(Int)= 0.00737639 Iteration 2 RMS(Cart)= 0.00015741 RMS(Int)= 0.00737574 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00737574 Iteration 1 RMS(Cart)= 0.00998504 RMS(Int)= 0.00435434 Iteration 2 RMS(Cart)= 0.00589027 RMS(Int)= 0.00485208 Iteration 3 RMS(Cart)= 0.00347559 RMS(Int)= 0.00552753 Iteration 4 RMS(Cart)= 0.00205110 RMS(Int)= 0.00601607 Iteration 5 RMS(Cart)= 0.00121056 RMS(Int)= 0.00632814 Iteration 6 RMS(Cart)= 0.00071451 RMS(Int)= 0.00651932 Iteration 7 RMS(Cart)= 0.00042174 RMS(Int)= 0.00663438 Iteration 8 RMS(Cart)= 0.00024894 RMS(Int)= 0.00670302 Iteration 9 RMS(Cart)= 0.00014694 RMS(Int)= 0.00674378 Iteration 10 RMS(Cart)= 0.00008674 RMS(Int)= 0.00676793 Iteration 11 RMS(Cart)= 0.00005120 RMS(Int)= 0.00678221 Iteration 12 RMS(Cart)= 0.00003022 RMS(Int)= 0.00679065 Iteration 13 RMS(Cart)= 0.00001784 RMS(Int)= 0.00679563 Iteration 14 RMS(Cart)= 0.00001053 RMS(Int)= 0.00679858 Iteration 15 RMS(Cart)= 0.00000622 RMS(Int)= 0.00680031 Iteration 16 RMS(Cart)= 0.00000367 RMS(Int)= 0.00680134 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.00680195 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00680230 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00680251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002187 -0.861007 1.773737 2 6 0 0.014519 -0.005222 1.368035 3 7 0 1.258729 0.007187 2.081250 4 6 0 1.470091 0.755329 3.248142 5 8 0 0.655081 1.477651 3.761490 6 6 0 2.890519 0.487182 3.723843 7 6 0 3.477074 -0.507742 2.717585 8 6 0 2.367507 -0.765759 1.708490 9 8 0 2.409315 -1.495365 0.751725 10 1 0 4.350016 -0.131829 2.182192 11 1 0 3.762902 -1.459418 3.167660 12 1 0 3.424756 1.437292 3.768238 13 1 0 2.846263 0.096991 4.741598 14 6 0 -2.215999 -0.853937 1.096851 15 6 0 -2.412285 0.011566 0.025743 16 6 0 -1.394505 0.874742 -0.366621 17 6 0 -0.179060 0.871084 0.307384 18 1 0 0.618565 1.541768 0.013237 19 1 0 -1.546115 1.553826 -1.196687 20 1 0 -3.359448 0.016520 -0.500008 21 1 0 -3.008494 -1.523372 1.408391 22 1 0 -0.840043 -1.527488 2.611642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389480 0.000000 3 N 2.441325 1.434185 0.000000 4 C 3.301299 2.496384 1.402152 0.000000 5 O 3.488126 2.887535 2.312977 1.203959 0.000000 6 C 4.557817 3.750156 2.364582 1.521778 2.445328 7 C 4.591234 3.750080 2.364557 2.429983 3.604881 8 C 3.371672 2.496172 1.402064 2.342988 3.490000 9 O 3.617356 2.887111 2.312822 3.489966 4.579830 10 H 5.417067 4.413096 3.096057 3.196445 4.328643 11 H 5.000720 4.404965 3.098726 3.188819 4.317124 12 H 5.371968 4.412656 3.095610 2.134546 2.769977 13 H 4.953436 4.405695 3.099319 2.134869 2.769136 14 C 1.389807 2.401889 3.712723 4.561256 4.558476 15 C 2.409407 2.773339 4.207312 5.099989 5.051133 16 C 2.783499 2.401815 3.712731 4.613749 4.648182 17 C 2.414098 1.389375 2.441342 3.373597 3.604796 18 H 3.391095 2.143252 2.653569 3.436306 3.748979 19 H 3.866612 3.382899 4.583024 5.430617 5.425365 20 H 3.390671 3.856646 5.290609 6.157835 6.034212 21 H 2.144171 3.383048 4.583071 5.351157 5.288194 22 H 1.082854 2.143392 2.653561 3.309547 3.548014 6 7 8 9 10 6 C 0.000000 7 C 1.531821 0.000000 8 C 2.430031 1.521836 0.000000 9 O 3.604932 2.445427 1.203940 0.000000 10 H 2.211333 1.090864 2.134620 2.769799 0.000000 11 H 2.204461 1.090850 2.134823 2.769519 1.754521 12 H 1.090911 2.211281 3.195899 4.327926 2.415323 13 H 1.090886 2.204597 3.189559 4.318055 2.977278 14 C 5.897136 5.929394 4.624976 4.682315 6.694174 15 C 6.482429 6.496172 5.126625 5.103501 7.099264 16 C 5.936626 5.929239 4.598920 4.619216 6.364680 17 C 4.608892 4.591028 3.335769 3.535138 5.003325 18 H 4.476888 4.436786 3.355200 3.602267 4.629149 19 H 6.710668 6.693581 5.397867 5.360905 7.001615 20 H 7.558078 7.574021 6.187685 6.093543 8.164071 21 H 6.648458 6.693884 5.437409 5.457531 7.528800 22 H 4.383261 4.437184 3.418229 3.744149 5.391568 11 12 13 14 15 11 H 0.000000 12 H 2.977577 0.000000 13 H 2.395812 1.754563 0.000000 14 C 6.356267 6.648621 6.309908 0.000000 15 C 7.082964 7.078843 7.063916 1.391005 0.000000 16 C 6.673702 6.374856 6.684527 2.409343 1.391007 17 C 5.399211 5.028477 5.423471 2.783537 2.409438 18 H 5.370695 4.688887 5.422861 3.866313 3.395251 19 H 7.504188 7.026636 7.528518 3.392106 2.150152 20 H 8.146046 8.140145 8.123532 2.148286 1.083309 21 H 6.996494 7.464657 6.929215 1.083165 2.150166 22 H 4.636906 5.321292 4.556807 2.154418 3.395218 16 17 18 19 20 16 C 0.000000 17 C 1.389822 0.000000 18 H 2.154453 1.082841 0.000000 19 H 1.083120 2.144110 2.479899 0.000000 20 H 2.148335 3.390728 4.291200 2.477267 0.000000 21 H 3.392135 3.866695 4.949454 4.288838 2.477180 22 H 3.866289 3.391113 4.277801 4.949384 4.291122 21 22 21 H 0.000000 22 H 2.479921 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6198983 0.5776993 0.5027561 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.4983259347 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.28D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005955 0.025891 -0.008830 Rot= 0.999980 -0.005293 0.000155 -0.003406 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892592172 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463741 -0.000842937 -0.000674599 2 6 -0.001249455 0.002772470 0.001847562 3 7 0.000133631 -0.001850399 0.000014165 4 6 -0.000124271 0.000533015 -0.000212180 5 8 0.000079156 -0.000190791 0.000041913 6 6 -0.000037852 -0.000123267 0.000064996 7 6 -0.000043578 -0.000158252 0.000064053 8 6 0.000202235 0.000470402 -0.000287748 9 8 -0.000050271 -0.000048932 0.000057372 10 1 -0.000035250 0.000254667 0.000199118 11 1 0.000081319 -0.000112063 -0.000288252 12 1 0.000152261 -0.000162337 -0.000209453 13 1 -0.000138294 0.000264316 0.000074264 14 6 0.000049199 -0.000044789 0.000032874 15 6 -0.000059424 0.000125265 0.000064925 16 6 0.000049700 -0.000106377 -0.000104300 17 6 0.000499460 -0.000734978 -0.000668134 18 1 0.000020763 -0.000077977 -0.000018907 19 1 -0.000006657 0.000003626 0.000022818 20 1 0.000015277 -0.000018304 -0.000016966 21 1 0.000028034 0.000047742 0.000016316 22 1 -0.000029725 -0.000000102 -0.000019836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772470 RMS 0.000550158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727820 RMS 0.000170030 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00410 0.00856 0.01769 0.01858 Eigenvalues --- 0.01906 0.02141 0.02225 0.02267 0.02282 Eigenvalues --- 0.02607 0.02761 0.02829 0.03531 0.03654 Eigenvalues --- 0.04756 0.04928 0.05275 0.07493 0.08540 Eigenvalues --- 0.08978 0.10371 0.12668 0.14528 0.14862 Eigenvalues --- 0.15431 0.15954 0.18911 0.19849 0.20864 Eigenvalues --- 0.21592 0.22107 0.23032 0.24769 0.25362 Eigenvalues --- 0.27047 0.28203 0.29533 0.30871 0.34455 Eigenvalues --- 0.34662 0.34695 0.34759 0.35081 0.35577 Eigenvalues --- 0.35616 0.35686 0.35955 0.36207 0.39881 Eigenvalues --- 0.42648 0.43087 0.44787 0.46384 0.46966 Eigenvalues --- 0.48610 0.52310 0.92857 0.983051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.15198996D-04 EMin= 6.43475555D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03870569 RMS(Int)= 0.00049483 Iteration 2 RMS(Cart)= 0.00085271 RMS(Int)= 0.00009775 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00009775 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 -0.00007 0.00000 -0.00040 -0.00037 2.62536 R2 2.62635 -0.00006 0.00000 0.00023 0.00023 2.62658 R3 2.04630 -0.00002 0.00000 -0.00014 -0.00014 2.04616 R4 2.71022 -0.00006 0.00000 0.00000 0.00000 2.71022 R5 2.62554 -0.00008 0.00000 0.00004 0.00007 2.62561 R6 2.64968 -0.00003 0.00000 -0.00045 -0.00039 2.64929 R7 2.64952 -0.00006 0.00000 -0.00031 -0.00025 2.64927 R8 2.27515 -0.00015 0.00000 -0.00001 -0.00001 2.27514 R9 2.87574 -0.00000 0.00000 -0.00005 -0.00007 2.87568 R10 2.89472 0.00001 0.00000 -0.00010 -0.00017 2.89456 R11 2.06152 -0.00008 0.00000 -0.00019 -0.00019 2.06134 R12 2.06148 -0.00002 0.00000 -0.00007 -0.00007 2.06141 R13 2.87585 -0.00005 0.00000 -0.00058 -0.00060 2.87525 R14 2.06143 -0.00004 0.00000 -0.00003 -0.00003 2.06140 R15 2.06141 0.00000 0.00000 0.00008 0.00008 2.06149 R16 2.27512 -0.00002 0.00000 0.00013 0.00013 2.27525 R17 2.62862 0.00005 0.00000 0.00006 0.00004 2.62865 R18 2.04689 -0.00005 0.00000 -0.00016 -0.00016 2.04673 R19 2.62862 0.00000 0.00000 0.00013 0.00010 2.62873 R20 2.04716 -0.00001 0.00000 0.00005 0.00005 2.04721 R21 2.62638 -0.00001 0.00000 -0.00002 -0.00002 2.62636 R22 2.04680 -0.00001 0.00000 -0.00008 -0.00008 2.04672 R23 2.04627 -0.00003 0.00000 -0.00008 -0.00008 2.04619 A1 2.08716 -0.00007 0.00000 -0.00040 -0.00036 2.08680 A2 2.08915 0.00007 0.00000 0.00011 0.00009 2.08923 A3 2.10688 0.00000 0.00000 0.00030 0.00027 2.10715 A4 2.08854 0.00003 0.00000 0.00024 -0.00009 2.08845 A5 2.10530 0.00012 0.00000 0.00090 0.00068 2.10598 A6 2.08869 -0.00012 0.00000 0.00038 0.00005 2.08874 A7 2.15226 -0.00015 0.00000 0.00058 -0.00000 2.15226 A8 2.15206 0.00007 0.00000 0.00083 0.00025 2.15231 A9 1.97817 0.00009 0.00000 0.00066 0.00028 1.97845 A10 2.18086 0.00009 0.00000 0.00024 0.00020 2.18106 A11 1.88266 -0.00009 0.00000 -0.00032 -0.00025 1.88241 A12 2.21967 0.00000 0.00000 0.00009 0.00005 2.21972 A13 1.84057 0.00005 0.00000 0.00015 0.00008 1.84065 A14 1.89269 0.00013 0.00000 0.00004 0.00005 1.89274 A15 1.89315 -0.00017 0.00000 0.00008 0.00009 1.89324 A16 1.98765 -0.00029 0.00000 -0.00466 -0.00465 1.98301 A17 1.97804 0.00027 0.00000 0.00454 0.00455 1.98259 A18 1.86860 0.00001 0.00000 -0.00011 -0.00011 1.86848 A19 1.84057 -0.00003 0.00000 0.00006 -0.00000 1.84057 A20 1.98778 -0.00029 0.00000 -0.00471 -0.00469 1.98309 A21 1.97789 0.00031 0.00000 0.00482 0.00484 1.98273 A22 1.89276 0.00018 0.00000 0.00051 0.00053 1.89329 A23 1.89305 -0.00015 0.00000 -0.00022 -0.00021 1.89285 A24 1.86864 -0.00001 0.00000 -0.00042 -0.00043 1.86821 A25 1.88265 -0.00001 0.00000 -0.00007 -0.00000 1.88265 A26 2.18076 -0.00002 0.00000 0.00014 0.00011 2.18086 A27 2.21977 0.00003 0.00000 -0.00007 -0.00010 2.21967 A28 2.09605 0.00001 0.00000 0.00007 0.00005 2.09611 A29 2.08952 -0.00002 0.00000 0.00010 0.00010 2.08962 A30 2.09761 0.00000 0.00000 -0.00016 -0.00015 2.09746 A31 2.09447 0.00000 0.00000 0.00011 0.00007 2.09454 A32 2.09431 0.00000 0.00000 -0.00013 -0.00011 2.09420 A33 2.09439 -0.00000 0.00000 0.00004 0.00005 2.09444 A34 2.09608 -0.00002 0.00000 0.00004 0.00003 2.09611 A35 2.09765 0.00001 0.00000 0.00007 0.00008 2.09772 A36 2.08946 0.00001 0.00000 -0.00011 -0.00011 2.08935 A37 2.08716 -0.00004 0.00000 -0.00038 -0.00034 2.08683 A38 2.08909 -0.00001 0.00000 0.00042 0.00040 2.08948 A39 2.10693 0.00005 0.00000 -0.00003 -0.00006 2.10687 D1 3.12082 0.00038 0.00000 0.02324 0.02324 -3.13912 D2 0.01833 -0.00043 0.00000 -0.02196 -0.02197 -0.00364 D3 -0.02326 0.00047 0.00000 0.02923 0.02923 0.00597 D4 -3.12575 -0.00033 0.00000 -0.01597 -0.01598 3.14145 D5 -0.00725 0.00018 0.00000 0.01055 0.01055 0.00329 D6 3.13671 0.00014 0.00000 0.00720 0.00719 -3.13928 D7 3.13685 0.00009 0.00000 0.00450 0.00450 3.14135 D8 -0.00237 0.00005 0.00000 0.00115 0.00114 -0.00123 D9 -1.46608 -0.00048 0.00000 0.00000 0.00000 -1.46607 D10 1.63279 -0.00007 0.00000 0.06361 0.06361 1.69640 D11 1.63679 0.00032 0.00000 0.04478 0.04478 1.68157 D12 -1.54753 0.00073 0.00000 0.10839 0.10839 -1.43915 D13 -0.01833 0.00039 0.00000 0.01969 0.01969 0.00136 D14 3.12579 0.00038 0.00000 0.01980 0.01980 -3.13759 D15 -3.12082 -0.00042 0.00000 -0.02552 -0.02552 3.13685 D16 0.02330 -0.00043 0.00000 -0.02541 -0.02541 -0.00211 D17 -0.02427 0.00020 0.00000 0.03579 0.03578 0.01151 D18 3.11978 0.00017 0.00000 0.03245 0.03245 -3.13096 D19 -3.12697 -0.00017 0.00000 -0.02211 -0.02211 3.13410 D20 0.01708 -0.00020 0.00000 -0.02545 -0.02545 -0.00837 D21 -3.11937 -0.00016 0.00000 -0.03180 -0.03180 3.13201 D22 0.02460 -0.00016 0.00000 -0.03387 -0.03387 -0.00927 D23 -0.01666 0.00020 0.00000 0.02609 0.02609 0.00943 D24 3.12730 0.00020 0.00000 0.02402 0.02402 -3.13186 D25 -0.01014 0.00012 0.00000 0.01388 0.01388 0.00374 D26 2.12521 -0.00012 0.00000 0.00847 0.00846 2.13367 D27 -2.13438 -0.00014 0.00000 0.00840 0.00840 -2.12597 D28 3.13398 0.00009 0.00000 0.01045 0.01045 -3.13876 D29 -1.01385 -0.00015 0.00000 0.00503 0.00503 -1.00882 D30 1.00975 -0.00017 0.00000 0.00497 0.00497 1.01472 D31 0.00062 -0.00000 0.00000 0.00097 0.00097 0.00159 D32 2.07385 0.00003 0.00000 -0.00100 -0.00100 2.07285 D33 -2.06749 0.00003 0.00000 -0.00145 -0.00144 -2.06893 D34 -2.07244 -0.00003 0.00000 0.00343 0.00343 -2.06901 D35 0.00079 0.00000 0.00000 0.00146 0.00146 0.00225 D36 2.14264 0.00000 0.00000 0.00101 0.00102 2.14366 D37 2.06893 -0.00003 0.00000 0.00365 0.00365 2.07258 D38 -2.14102 0.00000 0.00000 0.00169 0.00168 -2.13935 D39 0.00082 0.00001 0.00000 0.00123 0.00123 0.00206 D40 0.00910 -0.00011 0.00000 -0.01550 -0.01550 -0.00640 D41 -3.13494 -0.00011 0.00000 -0.01338 -0.01338 3.13487 D42 -2.12645 0.00016 0.00000 -0.01024 -0.01023 -2.13668 D43 1.01270 0.00016 0.00000 -0.00811 -0.00810 1.00460 D44 2.13310 0.00015 0.00000 -0.00989 -0.00990 2.12320 D45 -1.01094 0.00015 0.00000 -0.00777 -0.00777 -1.01871 D46 -0.00364 0.00010 0.00000 0.00295 0.00294 -0.00070 D47 -3.14038 -0.00004 0.00000 -0.00220 -0.00220 3.14060 D48 3.13557 0.00014 0.00000 0.00632 0.00632 -3.14130 D49 -0.00117 -0.00000 0.00000 0.00117 0.00117 -0.00000 D50 0.00364 -0.00014 0.00000 -0.00524 -0.00524 -0.00160 D51 -3.13556 -0.00014 0.00000 -0.00721 -0.00721 3.14041 D52 3.14038 0.00000 0.00000 -0.00009 -0.00009 3.14029 D53 0.00117 -0.00000 0.00000 -0.00206 -0.00206 -0.00089 D54 0.00726 -0.00010 0.00000 -0.00599 -0.00599 0.00127 D55 -3.13689 -0.00009 0.00000 -0.00611 -0.00610 3.14020 D56 -3.13671 -0.00010 0.00000 -0.00403 -0.00403 -3.14074 D57 0.00233 -0.00009 0.00000 -0.00414 -0.00414 -0.00181 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.111020 0.001800 NO RMS Displacement 0.038574 0.001200 NO Predicted change in Energy=-1.108151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031955 -0.842756 1.800683 2 6 0 -0.003012 -0.000320 1.398581 3 7 0 1.241167 -0.009098 2.111904 4 6 0 1.463284 0.730871 3.281759 5 8 0 0.647514 1.435757 3.817634 6 6 0 2.894899 0.475949 3.730305 7 6 0 3.482406 -0.486467 2.693581 8 6 0 2.362810 -0.739417 1.694812 9 8 0 2.406375 -1.436616 0.714173 10 1 0 4.339916 -0.079549 2.155955 11 1 0 3.793409 -1.444073 3.113479 12 1 0 3.415749 1.432944 3.782751 13 1 0 2.872786 0.067861 4.741703 14 6 0 -2.235886 -0.834772 1.106143 15 6 0 -2.405328 0.009325 0.013560 16 6 0 -1.369407 0.847790 -0.385059 17 6 0 -0.164746 0.845251 0.308020 18 1 0 0.648661 1.492845 0.005620 19 1 0 -1.497746 1.505417 -1.236009 20 1 0 -3.344116 0.013442 -0.527065 21 1 0 -3.040554 -1.488907 1.418686 22 1 0 -0.889023 -1.495478 2.652702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389283 0.000000 3 N 2.441091 1.434186 0.000000 4 C 3.300924 2.496202 1.401945 0.000000 5 O 3.475677 2.887442 2.312908 1.203954 0.000000 6 C 4.569749 3.749889 2.364175 1.521743 2.445322 7 C 4.615589 3.749868 2.364188 2.429963 3.604865 8 C 3.397986 2.496224 1.401933 2.342925 3.489985 9 O 3.654488 2.887301 2.312827 3.489974 4.579911 10 H 5.437434 4.409186 3.099862 3.193623 4.323327 11 H 5.036779 4.408868 3.094551 3.191893 4.322720 12 H 5.374892 4.407544 3.098390 2.134483 2.768456 13 H 4.972506 4.410366 3.095795 2.134880 2.770717 14 C 1.389929 2.401573 3.712572 4.568195 4.563056 15 C 2.409566 2.772994 4.207174 5.115458 5.081883 16 C 2.783755 2.401603 3.712705 4.635015 4.698543 17 C 2.414428 1.389413 2.441413 3.392151 3.650459 18 H 3.391424 2.143492 2.653927 3.460824 3.812442 19 H 3.866831 3.382682 4.583003 5.456908 5.490565 20 H 3.390808 3.856329 5.290509 6.175187 6.068979 21 H 2.144272 3.382743 4.582959 5.355652 5.283035 22 H 1.082779 2.143206 2.653206 3.299347 3.508583 6 7 8 9 10 6 C 0.000000 7 C 1.531733 0.000000 8 C 2.429705 1.521519 0.000000 9 O 3.604665 2.445134 1.204008 0.000000 10 H 2.207992 1.090847 2.134719 2.767479 0.000000 11 H 2.207777 1.090892 2.134425 2.771387 1.754266 12 H 1.090813 2.207911 3.191759 4.320807 2.405865 13 H 1.090849 2.207651 3.193011 4.324579 2.976625 14 C 5.910091 5.944758 4.637200 4.697494 6.701764 15 C 6.490327 6.487969 5.111004 5.072878 7.077857 16 C 5.937912 5.899013 4.557909 4.547896 6.317679 17 C 4.605415 4.556983 3.289818 3.461581 4.956016 18 H 4.466872 4.378690 3.282479 3.489032 4.552112 19 H 6.709651 6.649150 5.341618 5.263167 6.935116 20 H 7.567326 7.564646 6.170295 6.059001 8.139508 21 H 6.665872 6.721551 5.462080 5.492550 7.549913 22 H 4.400662 4.486554 3.473269 3.823743 5.439983 11 12 13 14 15 11 H 0.000000 12 H 2.977881 0.000000 13 H 2.405121 1.754380 0.000000 14 C 6.383811 6.651897 6.334869 0.000000 15 C 7.081398 7.079437 7.086413 1.391024 0.000000 16 C 6.644326 6.372657 6.699864 2.409457 1.391062 17 C 5.364568 5.023851 5.430329 2.783720 2.409499 18 H 5.307892 4.682636 5.422896 3.866466 3.395253 19 H 7.457470 7.023933 7.543286 3.392198 2.150213 20 H 8.143843 8.141576 8.149401 2.148257 1.083335 21 H 7.041120 7.470599 6.959421 1.083082 2.150021 22 H 4.705330 5.327638 4.578117 2.154627 3.395391 16 17 18 19 20 16 C 0.000000 17 C 1.389810 0.000000 18 H 2.154373 1.082799 0.000000 19 H 1.083079 2.144000 2.479690 0.000000 20 H 2.148436 3.390821 4.291230 2.477433 0.000000 21 H 3.392106 3.866800 4.949536 4.288780 2.476923 22 H 3.866479 3.391330 4.278036 4.949544 4.291298 21 22 21 H 0.000000 22 H 2.480307 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6198036 0.5786989 0.5020510 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5601874229 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.007254 0.027285 0.011047 Rot= 0.999985 -0.004964 -0.000180 -0.002436 Ang= -0.63 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892701222 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211384 0.000252791 0.000192081 2 6 0.000187647 -0.000532910 -0.000206439 3 7 -0.000053892 0.000628523 -0.000274959 4 6 -0.000119342 -0.000239053 0.000287110 5 8 0.000033508 -0.000043541 -0.000036797 6 6 0.000017040 0.000013386 0.000076038 7 6 0.000104500 -0.000033375 0.000070375 8 6 -0.000007928 -0.000130064 -0.000257102 9 8 0.000011389 0.000070418 0.000100256 10 1 -0.000033316 0.000020034 -0.000006413 11 1 -0.000029683 0.000016704 -0.000002244 12 1 -0.000001087 0.000001156 -0.000015664 13 1 -0.000010982 0.000008379 0.000006388 14 6 0.000072960 0.000048830 0.000043314 15 6 -0.000024144 -0.000012957 0.000001540 16 6 0.000042020 -0.000004781 0.000059506 17 6 0.000004555 -0.000034037 -0.000024177 18 1 -0.000009420 -0.000005052 0.000004212 19 1 -0.000007696 0.000003195 -0.000013966 20 1 0.000029893 0.000000700 -0.000005452 21 1 0.000004120 -0.000016239 0.000017320 22 1 0.000001243 -0.000012106 -0.000014928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628523 RMS 0.000139447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365122 RMS 0.000058848 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 47 out of 61 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= -1.09D-04 DEPred=-1.11D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.8719D+00 5.2559D-01 Trust test= 9.84D-01 RLast= 1.75D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00418 0.00865 0.01768 0.01856 Eigenvalues --- 0.01886 0.02141 0.02220 0.02267 0.02282 Eigenvalues --- 0.02608 0.02760 0.02831 0.03524 0.03647 Eigenvalues --- 0.04754 0.04931 0.05277 0.07493 0.08538 Eigenvalues --- 0.08979 0.10365 0.12668 0.14529 0.14862 Eigenvalues --- 0.15439 0.15954 0.18961 0.19867 0.20860 Eigenvalues --- 0.21587 0.22129 0.23037 0.24773 0.25364 Eigenvalues --- 0.27073 0.28215 0.29567 0.30905 0.34460 Eigenvalues --- 0.34663 0.34695 0.34759 0.35081 0.35577 Eigenvalues --- 0.35616 0.35686 0.35954 0.36207 0.39885 Eigenvalues --- 0.42658 0.43091 0.44812 0.46416 0.46967 Eigenvalues --- 0.48606 0.52438 0.92862 0.982981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90127679D-07 EMin= 6.42193457D-04 Quartic linear search produced a step of 0.00977. Iteration 1 RMS(Cart)= 0.00075216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62536 0.00001 -0.00000 0.00005 0.00005 2.62541 R2 2.62658 -0.00010 0.00000 -0.00023 -0.00023 2.62635 R3 2.04616 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R4 2.71022 -0.00011 0.00000 -0.00033 -0.00033 2.70989 R5 2.62561 -0.00004 0.00000 -0.00010 -0.00010 2.62551 R6 2.64929 0.00007 -0.00000 0.00019 0.00019 2.64948 R7 2.64927 0.00008 -0.00000 0.00025 0.00025 2.64952 R8 2.27514 -0.00006 -0.00000 -0.00006 -0.00006 2.27508 R9 2.87568 0.00001 -0.00000 -0.00002 -0.00003 2.87565 R10 2.89456 0.00004 -0.00000 0.00011 0.00011 2.89466 R11 2.06134 -0.00000 -0.00000 0.00003 0.00002 2.06136 R12 2.06141 0.00000 -0.00000 -0.00001 -0.00001 2.06139 R13 2.87525 0.00011 -0.00001 0.00043 0.00042 2.87568 R14 2.06140 -0.00002 -0.00000 -0.00008 -0.00008 2.06132 R15 2.06149 -0.00002 0.00000 -0.00005 -0.00005 2.06144 R16 2.27525 -0.00012 0.00000 -0.00018 -0.00018 2.27507 R17 2.62865 -0.00001 0.00000 -0.00000 -0.00000 2.62865 R18 2.04673 0.00001 -0.00000 0.00003 0.00003 2.04676 R19 2.62873 -0.00000 0.00000 -0.00003 -0.00003 2.62869 R20 2.04721 -0.00002 0.00000 -0.00006 -0.00006 2.04714 R21 2.62636 -0.00005 -0.00000 -0.00007 -0.00007 2.62629 R22 2.04672 0.00001 -0.00000 0.00004 0.00004 2.04676 R23 2.04619 -0.00001 -0.00000 -0.00003 -0.00003 2.04616 A1 2.08680 0.00000 -0.00000 0.00004 0.00003 2.08683 A2 2.08923 0.00000 0.00000 0.00000 0.00001 2.08924 A3 2.10715 -0.00001 0.00000 -0.00004 -0.00004 2.10711 A4 2.08845 -0.00002 -0.00000 -0.00011 -0.00011 2.08834 A5 2.10598 0.00002 0.00001 0.00001 0.00001 2.10599 A6 2.08874 0.00000 0.00000 0.00010 0.00010 2.08884 A7 2.15226 0.00000 -0.00000 0.00001 0.00000 2.15226 A8 2.15231 0.00000 0.00000 0.00001 0.00001 2.15232 A9 1.97845 -0.00000 0.00000 -0.00002 -0.00002 1.97843 A10 2.18106 -0.00003 0.00000 -0.00017 -0.00017 2.18089 A11 1.88241 0.00004 -0.00000 0.00014 0.00014 1.88255 A12 2.21972 -0.00000 0.00000 0.00003 0.00003 2.21975 A13 1.84065 -0.00002 0.00000 -0.00006 -0.00006 1.84060 A14 1.89274 0.00000 0.00000 -0.00015 -0.00015 1.89259 A15 1.89324 0.00000 0.00000 0.00009 0.00009 1.89333 A16 1.98301 0.00001 -0.00005 -0.00024 -0.00028 1.98272 A17 1.98259 0.00000 0.00004 0.00029 0.00033 1.98293 A18 1.86848 0.00000 -0.00000 0.00006 0.00006 1.86854 A19 1.84057 0.00004 -0.00000 0.00010 0.00010 1.84067 A20 1.98309 -0.00000 -0.00005 0.00002 -0.00002 1.98306 A21 1.98273 -0.00003 0.00005 -0.00018 -0.00013 1.98259 A22 1.89329 -0.00002 0.00001 -0.00008 -0.00008 1.89322 A23 1.89285 -0.00001 -0.00000 -0.00023 -0.00024 1.89261 A24 1.86821 0.00002 -0.00000 0.00034 0.00034 1.86855 A25 1.88265 -0.00005 -0.00000 -0.00018 -0.00018 1.88247 A26 2.18086 0.00004 0.00000 0.00014 0.00014 2.18100 A27 2.21967 0.00001 -0.00000 0.00004 0.00004 2.21971 A28 2.09611 -0.00000 0.00000 -0.00001 -0.00001 2.09610 A29 2.08962 -0.00002 0.00000 -0.00012 -0.00012 2.08950 A30 2.09746 0.00002 -0.00000 0.00013 0.00013 2.09758 A31 2.09454 -0.00000 0.00000 -0.00004 -0.00004 2.09450 A32 2.09420 0.00002 -0.00000 0.00009 0.00009 2.09430 A33 2.09444 -0.00001 0.00000 -0.00006 -0.00006 2.09439 A34 2.09611 0.00001 0.00000 0.00006 0.00006 2.09618 A35 2.09772 -0.00001 0.00000 -0.00007 -0.00007 2.09766 A36 2.08935 0.00000 -0.00000 0.00001 0.00000 2.08935 A37 2.08683 -0.00002 -0.00000 -0.00006 -0.00006 2.08676 A38 2.08948 0.00001 0.00000 0.00002 0.00002 2.08950 A39 2.10687 0.00001 -0.00000 0.00004 0.00004 2.10692 D1 -3.13912 -0.00008 0.00023 -0.00043 -0.00021 -3.13933 D2 -0.00364 0.00005 -0.00021 -0.00050 -0.00071 -0.00435 D3 0.00597 -0.00009 0.00029 -0.00049 -0.00021 0.00576 D4 3.14145 0.00004 -0.00016 -0.00056 -0.00071 3.14074 D5 0.00329 -0.00001 0.00010 0.00042 0.00052 0.00382 D6 -3.13928 -0.00002 0.00007 0.00002 0.00009 -3.13919 D7 3.14135 -0.00001 0.00004 0.00048 0.00053 -3.14131 D8 -0.00123 -0.00001 0.00001 0.00008 0.00009 -0.00113 D9 -1.46607 0.00037 0.00000 0.00000 -0.00000 -1.46608 D10 1.69640 0.00022 0.00062 0.00012 0.00074 1.69714 D11 1.68157 0.00024 0.00044 0.00007 0.00050 1.68207 D12 -1.43915 0.00009 0.00106 0.00019 0.00124 -1.43790 D13 0.00136 -0.00005 0.00019 0.00034 0.00053 0.00190 D14 -3.13759 -0.00005 0.00019 0.00011 0.00030 -3.13729 D15 3.13685 0.00008 -0.00025 0.00028 0.00003 3.13687 D16 -0.00211 0.00008 -0.00025 0.00004 -0.00020 -0.00231 D17 0.01151 -0.00009 0.00035 -0.00011 0.00024 0.01175 D18 -3.13096 -0.00009 0.00032 -0.00010 0.00022 -3.13074 D19 3.13410 0.00004 -0.00022 -0.00022 -0.00044 3.13366 D20 -0.00837 0.00005 -0.00025 -0.00021 -0.00046 -0.00883 D21 3.13201 0.00009 -0.00031 0.00108 0.00077 3.13278 D22 -0.00927 0.00009 -0.00033 0.00085 0.00052 -0.00875 D23 0.00943 -0.00004 0.00025 0.00119 0.00144 0.01087 D24 -3.13186 -0.00004 0.00023 0.00096 0.00120 -3.13066 D25 0.00374 -0.00003 0.00014 -0.00084 -0.00071 0.00303 D26 2.13367 -0.00002 0.00008 -0.00124 -0.00115 2.13252 D27 -2.12597 -0.00002 0.00008 -0.00120 -0.00112 -2.12709 D28 -3.13876 -0.00002 0.00010 -0.00083 -0.00073 -3.13949 D29 -1.00882 -0.00002 0.00005 -0.00123 -0.00118 -1.01000 D30 1.01472 -0.00001 0.00005 -0.00119 -0.00114 1.01358 D31 0.00159 0.00000 0.00001 0.00148 0.00149 0.00308 D32 2.07285 -0.00000 -0.00001 0.00146 0.00145 2.07430 D33 -2.06893 0.00001 -0.00001 0.00180 0.00179 -2.06714 D34 -2.06901 0.00000 0.00003 0.00184 0.00187 -2.06714 D35 0.00225 -0.00000 0.00001 0.00181 0.00183 0.00408 D36 2.14366 0.00001 0.00001 0.00216 0.00217 2.14582 D37 2.07258 -0.00001 0.00004 0.00171 0.00175 2.07432 D38 -2.13935 -0.00001 0.00002 0.00169 0.00171 -2.13764 D39 0.00206 -0.00000 0.00001 0.00203 0.00204 0.00410 D40 -0.00640 0.00002 -0.00015 -0.00164 -0.00179 -0.00820 D41 3.13487 0.00002 -0.00013 -0.00141 -0.00154 3.13333 D42 -2.13668 0.00002 -0.00010 -0.00168 -0.00178 -2.13846 D43 1.00460 0.00001 -0.00008 -0.00145 -0.00153 1.00307 D44 2.12320 0.00001 -0.00010 -0.00192 -0.00202 2.12119 D45 -1.01871 0.00000 -0.00008 -0.00169 -0.00176 -1.02047 D46 -0.00070 -0.00002 0.00003 -0.00019 -0.00016 -0.00086 D47 3.14060 -0.00001 -0.00002 -0.00042 -0.00044 3.14016 D48 -3.14130 -0.00002 0.00006 0.00021 0.00027 -3.14103 D49 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 D50 -0.00160 0.00001 -0.00005 0.00003 -0.00002 -0.00161 D51 3.14041 0.00002 -0.00007 -0.00013 -0.00020 3.14021 D52 3.14029 0.00000 -0.00000 0.00026 0.00026 3.14055 D53 -0.00089 0.00001 -0.00002 0.00010 0.00008 -0.00081 D54 0.00127 0.00002 -0.00006 -0.00011 -0.00017 0.00110 D55 3.14020 0.00002 -0.00006 0.00013 0.00007 3.14026 D56 -3.14074 0.00002 -0.00004 0.00005 0.00001 -3.14072 D57 -0.00181 0.00001 -0.00004 0.00029 0.00025 -0.00156 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003711 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-2.049072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031869 -0.842764 1.800676 2 6 0 -0.003005 -0.000176 1.398602 3 7 0 1.241038 -0.009100 2.111810 4 6 0 1.463198 0.730682 3.281896 5 8 0 0.647254 1.435210 3.817904 6 6 0 2.894878 0.476041 3.730351 7 6 0 3.482227 -0.486868 2.693913 8 6 0 2.363055 -0.738717 1.694051 9 8 0 2.407183 -1.434652 0.712655 10 1 0 4.340483 -0.080716 2.156983 11 1 0 3.791646 -1.444876 3.113997 12 1 0 3.415688 1.433127 3.781782 13 1 0 2.873046 0.068818 4.742095 14 6 0 -2.235869 -0.834602 1.106499 15 6 0 -2.405381 0.009378 0.013837 16 6 0 -1.369411 0.847650 -0.384996 17 6 0 -0.164674 0.845104 0.307877 18 1 0 0.648736 1.492600 0.005330 19 1 0 -1.497771 1.505054 -1.236141 20 1 0 -3.344094 0.013417 -0.526851 21 1 0 -3.040409 -1.488851 1.419197 22 1 0 -0.888746 -1.495759 2.652451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389309 0.000000 3 N 2.440883 1.434012 0.000000 4 C 3.300774 2.496138 1.402046 0.000000 5 O 3.475317 2.887247 2.312870 1.203922 0.000000 6 C 4.569709 3.749875 2.364365 1.521730 2.445298 7 C 4.615366 3.749873 2.364326 2.429944 3.604832 8 C 3.398191 2.496192 1.402065 2.343103 3.490084 9 O 3.655297 2.887430 2.312948 3.490097 4.579960 10 H 5.437816 4.409934 3.100601 3.194145 4.323960 11 H 5.035241 4.407847 3.093773 3.191068 4.321757 12 H 5.374498 4.406968 3.098052 2.134369 2.768670 13 H 4.973056 4.410825 3.096436 2.134927 2.770434 14 C 1.389807 2.401515 3.712276 4.567884 4.562473 15 C 2.409455 2.772918 4.206924 5.115310 5.081585 16 C 2.783630 2.401477 3.712479 4.635024 4.698567 17 C 2.414410 1.389358 2.441284 3.392323 3.650719 18 H 3.391404 2.143444 2.653899 3.461178 3.813006 19 H 3.866726 3.382589 4.582850 5.457074 5.490846 20 H 3.390695 3.856219 5.290225 6.175037 6.068711 21 H 2.144105 3.382661 4.582594 5.355226 5.282309 22 H 1.082778 2.143232 2.653003 3.299224 3.508298 6 7 8 9 10 6 C 0.000000 7 C 1.531789 0.000000 8 C 2.430019 1.521743 0.000000 9 O 3.604870 2.445281 1.203914 0.000000 10 H 2.207994 1.090805 2.134829 2.767106 0.000000 11 H 2.207716 1.090867 2.134428 2.771875 1.754432 12 H 1.090826 2.207774 3.191170 4.319812 2.405606 13 H 1.090841 2.207926 3.194179 4.325949 2.976329 14 C 5.909903 5.944529 4.637296 4.698203 6.702258 15 C 6.490223 6.487912 5.110846 5.072902 7.078692 16 C 5.937872 5.899069 4.557444 4.547131 6.318734 17 C 4.605475 4.557106 3.289283 3.460575 4.957094 18 H 4.467026 4.378978 3.281683 3.487297 4.553453 19 H 6.709715 6.649321 5.341021 5.261971 6.936366 20 H 7.567203 7.564540 6.170061 6.058916 8.140304 21 H 6.665573 6.721135 5.462203 5.493487 7.550148 22 H 4.400645 4.486088 3.473593 3.824878 5.439914 11 12 13 14 15 11 H 0.000000 12 H 2.978286 0.000000 13 H 2.405369 1.754423 0.000000 14 C 6.382274 6.651303 6.335198 0.000000 15 C 7.080183 7.078793 7.086730 1.391024 0.000000 16 C 6.643428 6.371969 6.700155 2.409416 1.391044 17 C 5.363841 5.023224 5.430714 2.783714 2.409495 18 H 5.307585 4.682003 5.423251 3.866444 3.395239 19 H 7.456791 7.023304 7.543615 3.392159 2.150174 20 H 8.142554 8.140918 8.149705 2.148286 1.083301 21 H 7.039265 7.470003 6.959664 1.083099 2.150112 22 H 4.703369 5.327467 4.578819 2.154492 3.395277 16 17 18 19 20 16 C 0.000000 17 C 1.389773 0.000000 18 H 2.154351 1.082783 0.000000 19 H 1.083099 2.143985 2.479697 0.000000 20 H 2.148359 3.390750 4.291141 2.477293 0.000000 21 H 3.392135 3.866811 4.949530 4.288824 2.477122 22 H 3.866354 3.391305 4.278012 4.949438 4.291190 21 22 21 H 0.000000 22 H 2.480044 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197605 0.5787445 0.5020563 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5666712699 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000040 0.000907 -0.000118 Rot= 1.000000 -0.000134 -0.000017 -0.000088 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892701441 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155460 0.000280848 0.000245652 2 6 0.000148760 -0.000597954 -0.000233266 3 7 0.000127404 0.000625287 -0.000236708 4 6 -0.000145533 -0.000305327 0.000236193 5 8 0.000013273 -0.000009307 -0.000006271 6 6 0.000007432 0.000001633 0.000013147 7 6 0.000020525 -0.000007076 0.000011771 8 6 -0.000011980 -0.000014101 -0.000029482 9 8 0.000007366 0.000012155 0.000018000 10 1 -0.000003201 0.000004359 -0.000002213 11 1 -0.000005199 0.000004328 -0.000000569 12 1 -0.000002500 -0.000000340 -0.000005570 13 1 -0.000003676 -0.000001439 -0.000002654 14 6 0.000006030 0.000002345 -0.000003511 15 6 -0.000012465 -0.000009980 0.000003542 16 6 0.000015737 0.000006179 0.000002852 17 6 -0.000005700 0.000005315 -0.000003904 18 1 -0.000001952 0.000000257 -0.000000602 19 1 -0.000005258 -0.000001423 -0.000003227 20 1 0.000003710 0.000004547 -0.000004162 21 1 0.000000151 -0.000001844 0.000003242 22 1 0.000002536 0.000001538 -0.000002262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625287 RMS 0.000136779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374912 RMS 0.000053855 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 47 out of 61 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= -2.19D-07 DEPred=-2.05D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.04D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00415 0.00865 0.01770 0.01854 Eigenvalues --- 0.01903 0.02140 0.02221 0.02273 0.02290 Eigenvalues --- 0.02618 0.02760 0.02832 0.03526 0.03620 Eigenvalues --- 0.04755 0.04927 0.05167 0.07489 0.08537 Eigenvalues --- 0.08973 0.10363 0.12670 0.14457 0.14868 Eigenvalues --- 0.15419 0.15955 0.18862 0.19839 0.20874 Eigenvalues --- 0.21586 0.22141 0.22846 0.24771 0.25508 Eigenvalues --- 0.26595 0.28162 0.29586 0.30738 0.34449 Eigenvalues --- 0.34570 0.34691 0.34758 0.34925 0.35577 Eigenvalues --- 0.35615 0.35687 0.35957 0.36207 0.39645 Eigenvalues --- 0.42660 0.43082 0.44837 0.46489 0.46888 Eigenvalues --- 0.49288 0.52345 0.92354 0.976911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.96039165D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06307 -0.06307 Iteration 1 RMS(Cart)= 0.00005320 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 0.00001 0.00000 0.00002 0.00002 2.62544 R2 2.62635 -0.00000 -0.00001 0.00000 -0.00001 2.62634 R3 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R4 2.70989 -0.00000 -0.00002 0.00000 -0.00002 2.70987 R5 2.62551 0.00001 -0.00001 0.00002 0.00001 2.62552 R6 2.64948 0.00001 0.00001 0.00002 0.00003 2.64951 R7 2.64952 0.00001 0.00002 0.00000 0.00002 2.64954 R8 2.27508 -0.00002 -0.00000 -0.00002 -0.00002 2.27506 R9 2.87565 0.00000 -0.00000 0.00001 0.00001 2.87566 R10 2.89466 0.00000 0.00001 -0.00000 0.00001 2.89467 R11 2.06136 -0.00000 0.00000 -0.00001 -0.00000 2.06136 R12 2.06139 -0.00000 -0.00000 -0.00001 -0.00001 2.06138 R13 2.87568 0.00001 0.00003 0.00004 0.00007 2.87574 R14 2.06132 0.00000 -0.00000 0.00000 -0.00000 2.06132 R15 2.06144 -0.00001 -0.00000 -0.00001 -0.00002 2.06142 R16 2.27507 -0.00002 -0.00001 -0.00002 -0.00003 2.27504 R17 2.62865 0.00000 -0.00000 0.00000 0.00000 2.62866 R18 2.04676 0.00000 0.00000 0.00000 0.00001 2.04677 R19 2.62869 0.00001 -0.00000 0.00002 0.00001 2.62871 R20 2.04714 -0.00000 -0.00000 -0.00000 -0.00000 2.04714 R21 2.62629 -0.00000 -0.00000 -0.00000 -0.00001 2.62628 R22 2.04676 0.00000 0.00000 0.00001 0.00001 2.04677 R23 2.04616 -0.00000 -0.00000 -0.00000 -0.00000 2.04616 A1 2.08683 0.00000 0.00000 0.00001 0.00002 2.08685 A2 2.08924 -0.00000 0.00000 -0.00003 -0.00003 2.08921 A3 2.10711 0.00000 -0.00000 0.00001 0.00001 2.10712 A4 2.08834 0.00000 -0.00001 0.00000 -0.00000 2.08833 A5 2.10599 -0.00000 0.00000 -0.00002 -0.00002 2.10597 A6 2.08884 0.00000 0.00001 0.00002 0.00002 2.08886 A7 2.15226 -0.00000 0.00000 0.00000 0.00000 2.15226 A8 2.15232 0.00001 0.00000 0.00001 0.00001 2.15232 A9 1.97843 -0.00000 -0.00000 -0.00001 -0.00001 1.97842 A10 2.18089 0.00000 -0.00001 0.00001 0.00000 2.18089 A11 1.88255 0.00000 0.00001 0.00001 0.00002 1.88256 A12 2.21975 -0.00000 0.00000 -0.00002 -0.00002 2.21973 A13 1.84060 0.00000 -0.00000 0.00000 0.00000 1.84060 A14 1.89259 -0.00000 -0.00001 -0.00003 -0.00004 1.89255 A15 1.89333 -0.00000 0.00001 -0.00002 -0.00001 1.89332 A16 1.98272 0.00002 -0.00002 -0.00002 -0.00003 1.98269 A17 1.98293 -0.00002 0.00002 0.00001 0.00003 1.98295 A18 1.86854 0.00000 0.00000 0.00005 0.00005 1.86860 A19 1.84067 0.00000 0.00001 -0.00001 -0.00000 1.84067 A20 1.98306 0.00002 -0.00000 -0.00001 -0.00001 1.98306 A21 1.98259 -0.00002 -0.00001 0.00000 -0.00001 1.98259 A22 1.89322 -0.00000 -0.00000 -0.00003 -0.00003 1.89318 A23 1.89261 0.00000 -0.00001 -0.00001 -0.00002 1.89259 A24 1.86855 0.00000 0.00002 0.00004 0.00007 1.86862 A25 1.88247 -0.00000 -0.00001 0.00001 -0.00000 1.88247 A26 2.18100 0.00001 0.00001 0.00002 0.00003 2.18104 A27 2.21971 -0.00001 0.00000 -0.00003 -0.00003 2.21968 A28 2.09610 0.00000 -0.00000 0.00000 0.00000 2.09610 A29 2.08950 -0.00000 -0.00001 -0.00002 -0.00003 2.08947 A30 2.09758 0.00000 0.00001 0.00002 0.00003 2.09761 A31 2.09450 -0.00000 -0.00000 -0.00001 -0.00001 2.09449 A32 2.09430 0.00001 0.00001 0.00005 0.00006 2.09435 A33 2.09439 -0.00001 -0.00000 -0.00004 -0.00004 2.09434 A34 2.09618 0.00000 0.00000 0.00001 0.00002 2.09619 A35 2.09766 -0.00001 -0.00000 -0.00004 -0.00004 2.09761 A36 2.08935 0.00000 0.00000 0.00003 0.00003 2.08938 A37 2.08676 0.00000 -0.00000 0.00000 -0.00000 2.08676 A38 2.08950 0.00000 0.00000 0.00001 0.00001 2.08952 A39 2.10692 -0.00000 0.00000 -0.00002 -0.00001 2.10690 D1 -3.13933 -0.00007 -0.00001 0.00001 -0.00000 -3.13933 D2 -0.00435 0.00007 -0.00004 0.00007 0.00002 -0.00433 D3 0.00576 -0.00008 -0.00001 -0.00001 -0.00002 0.00574 D4 3.14074 0.00006 -0.00005 0.00005 0.00000 3.14074 D5 0.00382 -0.00003 0.00003 -0.00003 0.00000 0.00382 D6 -3.13919 -0.00002 0.00001 0.00002 0.00002 -3.13917 D7 -3.14131 -0.00002 0.00003 -0.00001 0.00002 -3.14129 D8 -0.00113 -0.00001 0.00001 0.00004 0.00004 -0.00109 D9 -1.46608 0.00037 -0.00000 0.00000 -0.00000 -1.46608 D10 1.69714 0.00022 0.00005 0.00008 0.00012 1.69726 D11 1.68207 0.00023 0.00003 -0.00006 -0.00002 1.68204 D12 -1.43790 0.00008 0.00008 0.00002 0.00010 -1.43781 D13 0.00190 -0.00007 0.00003 -0.00007 -0.00004 0.00186 D14 -3.13729 -0.00006 0.00002 -0.00003 -0.00001 -3.13730 D15 3.13687 0.00007 0.00000 -0.00001 -0.00001 3.13686 D16 -0.00231 0.00008 -0.00001 0.00002 0.00001 -0.00230 D17 0.01175 -0.00009 0.00002 0.00002 0.00004 0.01179 D18 -3.13074 -0.00008 0.00001 0.00003 0.00005 -3.13070 D19 3.13366 0.00005 -0.00003 -0.00005 -0.00007 3.13359 D20 -0.00883 0.00006 -0.00003 -0.00004 -0.00006 -0.00890 D21 3.13278 0.00008 0.00005 -0.00004 0.00001 3.13279 D22 -0.00875 0.00009 0.00003 -0.00002 0.00001 -0.00874 D23 0.01087 -0.00006 0.00009 0.00003 0.00012 0.01099 D24 -3.13066 -0.00005 0.00008 0.00005 0.00012 -3.13054 D25 0.00303 -0.00003 -0.00004 0.00003 -0.00002 0.00301 D26 2.13252 -0.00002 -0.00007 -0.00001 -0.00008 2.13244 D27 -2.12709 -0.00001 -0.00007 0.00003 -0.00005 -2.12713 D28 -3.13949 -0.00002 -0.00005 0.00004 -0.00001 -3.13950 D29 -1.01000 -0.00001 -0.00007 0.00000 -0.00007 -1.01007 D30 1.01358 -0.00000 -0.00007 0.00004 -0.00004 1.01354 D31 0.00308 -0.00000 0.00009 -0.00001 0.00008 0.00317 D32 2.07430 0.00001 0.00009 -0.00005 0.00004 2.07434 D33 -2.06714 0.00001 0.00011 0.00000 0.00012 -2.06703 D34 -2.06714 -0.00001 0.00012 0.00003 0.00015 -2.06699 D35 0.00408 -0.00000 0.00012 -0.00001 0.00011 0.00419 D36 2.14582 0.00000 0.00014 0.00005 0.00019 2.14601 D37 2.07432 -0.00001 0.00011 -0.00002 0.00009 2.07441 D38 -2.13764 -0.00000 0.00011 -0.00006 0.00004 -2.13760 D39 0.00410 -0.00000 0.00013 -0.00001 0.00012 0.00422 D40 -0.00820 0.00003 -0.00011 -0.00001 -0.00012 -0.00832 D41 3.13333 0.00002 -0.00010 -0.00003 -0.00013 3.13320 D42 -2.13846 0.00002 -0.00011 0.00002 -0.00010 -2.13856 D43 1.00307 0.00001 -0.00010 -0.00000 -0.00010 1.00297 D44 2.12119 0.00001 -0.00013 -0.00002 -0.00015 2.12104 D45 -1.02047 0.00000 -0.00011 -0.00004 -0.00015 -1.02062 D46 -0.00086 -0.00001 -0.00001 -0.00000 -0.00001 -0.00087 D47 3.14016 0.00000 -0.00003 0.00002 -0.00001 3.14015 D48 -3.14103 -0.00002 0.00002 -0.00005 -0.00003 -3.14106 D49 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00004 D50 -0.00161 0.00001 -0.00000 -0.00000 -0.00000 -0.00162 D51 3.14021 0.00002 -0.00001 -0.00000 -0.00001 3.14020 D52 3.14055 -0.00000 0.00002 -0.00002 -0.00001 3.14054 D53 -0.00081 0.00000 0.00000 -0.00002 -0.00002 -0.00083 D54 0.00110 0.00003 -0.00001 0.00004 0.00003 0.00113 D55 3.14026 0.00002 0.00000 0.00000 0.00000 3.14027 D56 -3.14072 0.00002 0.00000 0.00004 0.00004 -3.14068 D57 -0.00156 0.00001 0.00002 -0.00000 0.00001 -0.00155 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-3.777389D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.434 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.402 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5217 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5217 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2039 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5668 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7045 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7284 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6528 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6643 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3154 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3186 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3558 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9557 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8621 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1821 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4585 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4373 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4798 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6017 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6133 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0597 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4625 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6212 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5943 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4733 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4386 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.06 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8578 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9622 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.18 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.0977 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.7195 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1827 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0061 -DE/DX = 0.0 ! ! A32 A(14,15,20) 119.9944 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.9995 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.102 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1868 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7112 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5626 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7198 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7174 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.8704 -DE/DX = -0.0001 ! ! D2 D(14,1,2,17) -0.2494 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.3301 -DE/DX = -0.0001 ! ! D4 D(22,1,2,17) 179.951 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.2187 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.8623 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.9838 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.0649 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -83.9999 -DE/DX = 0.0004 ! ! D10 D(1,2,3,8) 97.2389 -DE/DX = 0.0002 ! ! D11 D(17,2,3,4) 96.3753 -DE/DX = 0.0002 ! ! D12 D(17,2,3,8) -82.3858 -DE/DX = 0.0001 ! ! D13 D(1,2,17,16) 0.1087 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.7535 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.7295 -DE/DX = 0.0001 ! ! D16 D(3,2,17,18) -0.1326 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) 0.6733 -DE/DX = -0.0001 ! ! D18 D(2,3,4,6) -179.3784 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) 179.5457 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -0.506 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.4951 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) -0.5013 -DE/DX = 0.0001 ! ! D23 D(4,3,8,7) 0.6228 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -179.3736 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.1738 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.1843 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.8731 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.8794 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.8689 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.0737 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.1765 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.8489 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.4386 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.4385 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.234 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.9465 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.8499 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.4777 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.2348 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.4696 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.5267 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.5246 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.4716 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.5351 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.4686 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.0493 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.9181 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9679 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0005 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0924 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.9209 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.9401 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0466 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.063 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.9238 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.9503 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.0895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01685438 RMS(Int)= 0.00737637 Iteration 2 RMS(Cart)= 0.00015929 RMS(Int)= 0.00737573 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00737573 Iteration 1 RMS(Cart)= 0.00993238 RMS(Int)= 0.00435431 Iteration 2 RMS(Cart)= 0.00585851 RMS(Int)= 0.00485206 Iteration 3 RMS(Cart)= 0.00345666 RMS(Int)= 0.00552752 Iteration 4 RMS(Cart)= 0.00203991 RMS(Int)= 0.00601608 Iteration 5 RMS(Cart)= 0.00120397 RMS(Int)= 0.00632816 Iteration 6 RMS(Cart)= 0.00071064 RMS(Int)= 0.00651937 Iteration 7 RMS(Cart)= 0.00041947 RMS(Int)= 0.00663444 Iteration 8 RMS(Cart)= 0.00024761 RMS(Int)= 0.00670309 Iteration 9 RMS(Cart)= 0.00014616 RMS(Int)= 0.00674386 Iteration 10 RMS(Cart)= 0.00008628 RMS(Int)= 0.00676801 Iteration 11 RMS(Cart)= 0.00005093 RMS(Int)= 0.00678230 Iteration 12 RMS(Cart)= 0.00003006 RMS(Int)= 0.00679074 Iteration 13 RMS(Cart)= 0.00001775 RMS(Int)= 0.00679573 Iteration 14 RMS(Cart)= 0.00001048 RMS(Int)= 0.00679867 Iteration 15 RMS(Cart)= 0.00000618 RMS(Int)= 0.00680041 Iteration 16 RMS(Cart)= 0.00000365 RMS(Int)= 0.00680144 Iteration 17 RMS(Cart)= 0.00000216 RMS(Int)= 0.00680205 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00680240 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00680262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031503 -0.813926 1.817727 2 6 0 0.010306 -0.007905 1.375462 3 7 0 1.253618 0.000072 2.089957 4 6 0 1.447825 0.699179 3.289801 5 8 0 0.613206 1.370013 3.840209 6 6 0 2.878492 0.453863 3.746656 7 6 0 3.491879 -0.469827 2.689699 8 6 0 2.387523 -0.710048 1.670609 9 8 0 2.451054 -1.382145 0.673750 10 1 0 4.351356 -0.040677 2.172916 11 1 0 3.807796 -1.434142 3.090082 12 1 0 3.381744 1.417560 3.836585 13 1 0 2.852289 0.012136 4.743774 14 6 0 -2.243226 -0.803864 1.137149 15 6 0 -2.410765 0.011989 0.023046 16 6 0 -1.366438 0.823424 -0.408236 17 6 0 -0.153926 0.818898 0.270942 18 1 0 0.664456 1.448953 -0.054284 19 1 0 -1.495084 1.463075 -1.272790 20 1 0 -3.355876 0.018407 -0.506364 21 1 0 -3.056099 -1.433053 1.478626 22 1 0 -0.891424 -1.441981 2.688600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389473 0.000000 3 N 2.440999 1.434012 0.000000 4 C 3.256310 2.496222 1.402175 0.000000 5 O 3.400748 2.887408 2.313060 1.203975 0.000000 6 C 4.540497 3.749971 2.364486 1.521744 2.445322 7 C 4.619494 3.749925 2.364383 2.429991 3.604919 8 C 3.423766 2.496253 1.402093 2.343232 3.490275 9 O 3.709415 2.887592 2.313011 3.490287 4.580231 10 H 5.449701 4.413810 3.099117 3.197704 4.329397 11 H 5.042060 4.403976 3.095327 3.187540 4.316408 12 H 5.341541 4.410858 3.096595 2.134265 2.768949 13 H 4.932339 4.407130 3.098168 2.135084 2.770154 14 C 1.389806 2.401823 3.712421 4.529559 4.493493 15 C 2.409436 2.773267 4.207132 5.102218 5.055626 16 C 2.783525 2.401689 3.712623 4.648762 4.718795 17 C 2.414291 1.389438 2.441407 3.419568 3.692138 18 H 3.391361 2.143483 2.654079 3.515499 3.895630 19 H 3.866644 3.382783 4.582991 5.482836 5.531392 20 H 3.390706 3.856572 5.290430 6.160346 6.039300 21 H 2.144131 3.382977 4.582710 5.302084 5.186333 22 H 1.082818 2.143367 2.653129 3.227707 3.390785 6 7 8 9 10 6 C 0.000000 7 C 1.531864 0.000000 8 C 2.430167 1.521792 0.000000 9 O 3.605050 2.445341 1.203943 0.000000 10 H 2.211461 1.090842 2.134715 2.767342 0.000000 11 H 2.204373 1.090877 2.134570 2.771663 1.754535 12 H 1.090899 2.211268 3.194783 4.325281 2.415450 13 H 1.090896 2.204674 3.190909 4.320892 2.976458 14 C 5.884165 5.950918 4.662319 4.752412 6.718912 15 C 6.483576 6.494951 5.124390 5.099442 7.095843 16 C 5.951398 5.905332 4.556903 4.539656 6.332629 17 C 4.627029 4.561040 3.279590 3.434060 4.965273 18 H 4.509912 4.382406 3.256609 3.425943 4.557702 19 H 6.733611 6.656368 5.334857 5.239876 6.950901 20 H 7.559441 7.572644 6.185184 6.088896 8.159869 21 H 6.627502 6.728337 5.494781 5.565892 7.569091 22 H 4.350399 4.489813 3.510488 3.903250 5.451268 11 12 13 14 15 11 H 0.000000 12 H 2.978421 0.000000 13 H 2.395707 1.754574 0.000000 14 C 6.389528 6.622837 6.295862 0.000000 15 C 7.082973 7.076147 7.070008 1.391011 0.000000 16 C 6.641351 6.396619 6.708134 2.409365 1.391060 17 C 5.359009 5.056991 5.449259 2.783675 2.409539 18 H 5.299044 4.745892 5.465567 3.866435 3.395266 19 H 7.453124 7.063372 7.563327 3.392128 2.150189 20 H 8.146320 8.137220 8.130517 2.148314 1.083306 21 H 7.050521 7.425078 6.903536 1.083166 2.150190 22 H 4.716346 5.268283 4.511494 2.154429 3.395232 16 17 18 19 20 16 C 0.000000 17 C 1.389781 0.000000 18 H 2.154322 1.082816 0.000000 19 H 1.083124 2.144010 2.479631 0.000000 20 H 2.148382 3.390793 4.291144 2.477302 0.000000 21 H 3.392181 3.866833 4.949577 4.288895 2.477254 22 H 3.866276 3.391245 4.278046 4.949380 4.291160 21 22 21 H 0.000000 22 H 2.479906 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196845 0.5804918 0.5006663 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6311324511 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005895 0.025812 -0.008455 Rot= 0.999980 -0.005273 0.000193 -0.003380 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892734414 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289126 -0.000627940 -0.000355307 2 6 -0.000908227 0.002303567 0.001583931 3 7 -0.000080487 -0.001296222 -0.000374389 4 6 -0.000110102 0.000148756 0.000009932 5 8 0.000104452 -0.000173526 0.000060614 6 6 -0.000034707 -0.000130558 0.000041747 7 6 -0.000032112 -0.000151582 0.000073109 8 6 0.000232797 0.000526820 -0.000150579 9 8 -0.000036405 -0.000051005 0.000058333 10 1 -0.000038700 0.000246639 0.000214868 11 1 0.000084880 -0.000092449 -0.000290119 12 1 0.000164882 -0.000146993 -0.000217872 13 1 -0.000142299 0.000252559 0.000091221 14 6 0.000075174 -0.000034550 0.000006814 15 6 -0.000076305 0.000127337 0.000060819 16 6 0.000061056 -0.000127355 -0.000076764 17 6 0.000466894 -0.000733268 -0.000692734 18 1 -0.000010485 -0.000082678 -0.000019323 19 1 -0.000002272 0.000005322 0.000023840 20 1 0.000012433 -0.000018606 -0.000017183 21 1 0.000033684 0.000047075 0.000014052 22 1 -0.000053278 0.000008657 -0.000045011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303567 RMS 0.000448389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802217 RMS 0.000156386 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00416 0.00865 0.01770 0.01854 Eigenvalues --- 0.01906 0.02140 0.02221 0.02273 0.02290 Eigenvalues --- 0.02617 0.02760 0.02832 0.03526 0.03621 Eigenvalues --- 0.04757 0.04924 0.05168 0.07490 0.08539 Eigenvalues --- 0.08973 0.10363 0.12670 0.14457 0.14868 Eigenvalues --- 0.15414 0.15955 0.18830 0.19827 0.20876 Eigenvalues --- 0.21591 0.22128 0.22845 0.24767 0.25505 Eigenvalues --- 0.26593 0.28161 0.29566 0.30719 0.34446 Eigenvalues --- 0.34570 0.34691 0.34758 0.34922 0.35577 Eigenvalues --- 0.35615 0.35687 0.35958 0.36206 0.39642 Eigenvalues --- 0.42653 0.43078 0.44817 0.46471 0.46887 Eigenvalues --- 0.49283 0.52262 0.92353 0.976901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09924609D-04 EMin= 6.41454068D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03706081 RMS(Int)= 0.00045700 Iteration 2 RMS(Cart)= 0.00080478 RMS(Int)= 0.00009213 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00009213 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62572 -0.00002 0.00000 -0.00009 -0.00006 2.62566 R2 2.62635 -0.00007 0.00000 0.00002 0.00002 2.62637 R3 2.04623 -0.00005 0.00000 -0.00024 -0.00024 2.04598 R4 2.70989 -0.00015 0.00000 -0.00070 -0.00070 2.70919 R5 2.62566 -0.00001 0.00000 0.00030 0.00033 2.62598 R6 2.64973 0.00004 0.00000 0.00008 0.00014 2.64986 R7 2.64957 -0.00001 0.00000 0.00020 0.00025 2.64982 R8 2.27518 -0.00014 0.00000 -0.00015 -0.00015 2.27503 R9 2.87568 -0.00001 0.00000 -0.00012 -0.00013 2.87555 R10 2.89480 -0.00007 0.00000 -0.00029 -0.00035 2.89445 R11 2.06150 -0.00007 0.00000 -0.00021 -0.00021 2.06129 R12 2.06149 -0.00002 0.00000 -0.00011 -0.00011 2.06138 R13 2.87577 -0.00005 0.00000 0.00002 0.00000 2.87577 R14 2.06139 -0.00004 0.00000 -0.00008 -0.00008 2.06131 R15 2.06146 0.00000 0.00000 -0.00008 -0.00008 2.06138 R16 2.27512 -0.00002 0.00000 -0.00015 -0.00015 2.27497 R17 2.62863 0.00003 0.00000 -0.00000 -0.00003 2.62860 R18 2.04689 -0.00005 0.00000 -0.00010 -0.00010 2.04679 R19 2.62872 -0.00001 0.00000 0.00018 0.00015 2.62888 R20 2.04715 -0.00000 0.00000 -0.00002 -0.00002 2.04714 R21 2.62630 -0.00003 0.00000 -0.00018 -0.00018 2.62613 R22 2.04681 -0.00002 0.00000 -0.00000 -0.00000 2.04680 R23 2.04623 -0.00005 0.00000 -0.00016 -0.00016 2.04606 A1 2.08707 -0.00007 0.00000 -0.00030 -0.00026 2.08681 A2 2.08916 0.00009 0.00000 0.00010 0.00008 2.08924 A3 2.10695 -0.00002 0.00000 0.00019 0.00016 2.10711 A4 2.08830 0.00003 0.00000 0.00023 -0.00008 2.08822 A5 2.10551 0.00009 0.00000 0.00055 0.00034 2.10585 A6 2.08892 -0.00009 0.00000 0.00045 0.00014 2.08906 A7 2.15222 -0.00000 0.00000 0.00064 0.00009 2.15231 A8 2.15237 0.00009 0.00000 0.00064 0.00009 2.15246 A9 1.97843 -0.00008 0.00000 -0.00029 -0.00065 1.97778 A10 2.18094 0.00009 0.00000 0.00012 0.00008 2.18102 A11 1.88256 -0.00001 0.00000 0.00025 0.00032 1.88288 A12 2.21969 -0.00008 0.00000 -0.00036 -0.00040 2.21929 A13 1.84057 0.00005 0.00000 0.00006 -0.00000 1.84057 A14 1.89236 0.00013 0.00000 -0.00022 -0.00021 1.89215 A15 1.89347 -0.00017 0.00000 0.00002 0.00003 1.89350 A16 1.98759 -0.00027 0.00000 -0.00496 -0.00495 1.98264 A17 1.97809 0.00025 0.00000 0.00485 0.00486 1.98295 A18 1.86862 0.00001 0.00000 0.00025 0.00025 1.86887 A19 1.84072 -0.00005 0.00000 -0.00002 -0.00009 1.84063 A20 1.98794 -0.00028 0.00000 -0.00481 -0.00479 1.98314 A21 1.97768 0.00029 0.00000 0.00483 0.00485 1.98253 A22 1.89297 0.00019 0.00000 0.00022 0.00023 1.89320 A23 1.89274 -0.00014 0.00000 -0.00041 -0.00040 1.89234 A24 1.86865 -0.00001 0.00000 0.00018 0.00018 1.86883 A25 1.88247 0.00009 0.00000 0.00019 0.00025 1.88271 A26 2.18102 -0.00006 0.00000 0.00034 0.00031 2.18134 A27 2.21969 -0.00003 0.00000 -0.00053 -0.00056 2.21914 A28 2.09609 0.00004 0.00000 0.00024 0.00023 2.09632 A29 2.08945 -0.00004 0.00000 -0.00034 -0.00034 2.08912 A30 2.09764 -0.00001 0.00000 0.00011 0.00011 2.09775 A31 2.09442 -0.00001 0.00000 -0.00013 -0.00017 2.09425 A32 2.09436 0.00001 0.00000 0.00038 0.00039 2.09475 A33 2.09440 0.00000 0.00000 -0.00023 -0.00022 2.09418 A34 2.09621 -0.00001 0.00000 0.00025 0.00024 2.09645 A35 2.09762 0.00001 0.00000 -0.00023 -0.00023 2.09740 A36 2.08935 0.00000 0.00000 -0.00002 -0.00001 2.08934 A37 2.08696 -0.00004 0.00000 -0.00034 -0.00030 2.08666 A38 2.08941 0.00001 0.00000 0.00055 0.00053 2.08994 A39 2.10681 0.00003 0.00000 -0.00021 -0.00023 2.10658 D1 3.12308 0.00031 0.00000 0.02271 0.02271 -3.13740 D2 0.01412 -0.00036 0.00000 -0.02146 -0.02146 -0.00734 D3 -0.01751 0.00039 0.00000 0.02822 0.02822 0.01071 D4 -3.12647 -0.00028 0.00000 -0.01594 -0.01594 3.14077 D5 -0.00349 0.00015 0.00000 0.01031 0.01031 0.00682 D6 3.13911 0.00012 0.00000 0.00709 0.00709 -3.13698 D7 3.13709 0.00007 0.00000 0.00474 0.00474 -3.14135 D8 -0.00349 0.00004 0.00000 0.00152 0.00152 -0.00197 D9 -1.36136 -0.00012 0.00000 0.00000 -0.00000 -1.36136 D10 1.75920 0.00014 0.00000 0.06167 0.06168 1.82088 D11 1.74791 0.00054 0.00000 0.04375 0.04374 1.79165 D12 -1.41472 0.00080 0.00000 0.10542 0.10542 -1.30929 D13 -0.01659 0.00032 0.00000 0.01921 0.01921 0.00262 D14 3.12991 0.00032 0.00000 0.01929 0.01929 -3.13398 D15 -3.12554 -0.00035 0.00000 -0.02497 -0.02498 3.13267 D16 0.02096 -0.00035 0.00000 -0.02489 -0.02489 -0.00393 D17 -0.01277 0.00011 0.00000 0.03445 0.03444 0.02167 D18 3.13034 0.00010 0.00000 0.03130 0.03129 -3.12155 D19 -3.13522 -0.00013 0.00000 -0.02169 -0.02168 3.12629 D20 0.00790 -0.00014 0.00000 -0.02484 -0.02484 -0.01693 D21 -3.12825 -0.00010 0.00000 -0.03024 -0.03024 3.12470 D22 0.01583 -0.00008 0.00000 -0.03224 -0.03223 -0.01640 D23 -0.00580 0.00014 0.00000 0.02590 0.02590 0.02009 D24 3.13827 0.00015 0.00000 0.02391 0.02390 -3.12101 D25 -0.00656 0.00008 0.00000 0.01311 0.01312 0.00656 D26 2.12854 -0.00014 0.00000 0.00715 0.00715 2.13569 D27 -2.13102 -0.00015 0.00000 0.00735 0.00735 -2.12367 D28 3.13660 0.00007 0.00000 0.00987 0.00987 -3.13671 D29 -1.01148 -0.00016 0.00000 0.00391 0.00391 -1.00757 D30 1.01214 -0.00017 0.00000 0.00411 0.00411 1.01625 D31 0.00317 -0.00000 0.00000 0.00161 0.00161 0.00477 D32 2.07683 0.00004 0.00000 -0.00083 -0.00083 2.07600 D33 -2.06453 0.00004 0.00000 -0.00053 -0.00053 -2.06506 D34 -2.06946 -0.00004 0.00000 0.00461 0.00461 -2.06485 D35 0.00420 -0.00000 0.00000 0.00217 0.00217 0.00638 D36 2.14603 0.00000 0.00000 0.00247 0.00248 2.14850 D37 2.07189 -0.00004 0.00000 0.00433 0.00433 2.07622 D38 -2.13763 0.00001 0.00000 0.00190 0.00189 -2.13574 D39 0.00419 0.00001 0.00000 0.00220 0.00220 0.00639 D40 0.00125 -0.00008 0.00000 -0.01581 -0.01581 -0.01456 D41 3.14029 -0.00009 0.00000 -0.01376 -0.01376 3.12653 D42 -2.13467 0.00017 0.00000 -0.01022 -0.01021 -2.14488 D43 1.00437 0.00016 0.00000 -0.00817 -0.00816 0.99621 D44 2.12492 0.00016 0.00000 -0.01033 -0.01034 2.11458 D45 -1.01922 0.00015 0.00000 -0.00828 -0.00829 -1.02751 D46 -0.00452 0.00009 0.00000 0.00288 0.00288 -0.00164 D47 3.14136 -0.00004 0.00000 -0.00234 -0.00234 3.13902 D48 3.13606 0.00012 0.00000 0.00612 0.00611 -3.14101 D49 -0.00125 -0.00001 0.00000 0.00090 0.00090 -0.00035 D50 0.00203 -0.00012 0.00000 -0.00515 -0.00515 -0.00312 D51 -3.13692 -0.00012 0.00000 -0.00726 -0.00726 3.13900 D52 3.13933 0.00000 0.00000 0.00007 0.00007 3.13940 D53 0.00038 0.00000 0.00000 -0.00204 -0.00204 -0.00166 D54 0.00844 -0.00008 0.00000 -0.00581 -0.00581 0.00263 D55 -3.13811 -0.00008 0.00000 -0.00590 -0.00589 3.13918 D56 -3.13578 -0.00008 0.00000 -0.00371 -0.00371 -3.13949 D57 0.00086 -0.00008 0.00000 -0.00379 -0.00379 -0.00293 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.115049 0.001800 NO RMS Displacement 0.036925 0.001200 NO Predicted change in Energy=-1.079907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059086 -0.794769 1.841896 2 6 0 -0.005459 -0.002357 1.403155 3 7 0 1.237630 -0.016452 2.117198 4 6 0 1.442645 0.673919 3.320382 5 8 0 0.608305 1.327227 3.891720 6 6 0 2.882995 0.441650 3.752743 7 6 0 3.496175 -0.449213 2.668119 8 6 0 2.382504 -0.683075 1.657722 9 8 0 2.447391 -1.321264 0.639001 10 1 0 4.340670 0.009107 2.151773 11 1 0 3.834588 -1.417817 3.038525 12 1 0 3.373825 1.410820 3.850811 13 1 0 2.877437 -0.016270 4.742795 14 6 0 -2.261787 -0.783617 1.145497 15 6 0 -2.404623 0.010264 0.012262 16 6 0 -1.343135 0.796243 -0.424493 17 6 0 -0.140370 0.792908 0.271621 18 1 0 0.692594 1.399285 -0.061215 19 1 0 -1.450368 1.413675 -1.307913 20 1 0 -3.341942 0.016027 -0.530817 21 1 0 -3.085940 -1.397229 1.488112 22 1 0 -0.936846 -1.409063 2.725023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389439 0.000000 3 N 2.440589 1.433641 0.000000 4 C 3.256014 2.496020 1.402246 0.000000 5 O 3.388929 2.887466 2.313104 1.203894 0.000000 6 C 4.551931 3.749783 2.364760 1.521675 2.444949 7 C 4.642463 3.749834 2.364703 2.429786 3.604543 8 C 3.448324 2.496106 1.402227 2.342906 3.489963 9 O 3.744267 2.887892 2.313249 3.489996 4.580057 10 H 5.468054 4.410148 3.103338 3.194710 4.323818 11 H 5.076235 4.407258 3.091417 3.190016 4.321124 12 H 5.343320 4.405412 3.099330 2.133971 2.767085 13 H 4.951514 4.411857 3.095598 2.135006 2.770969 14 C 1.389814 2.401618 3.711962 4.536226 4.498314 15 C 2.409586 2.773217 4.206837 5.117183 5.085501 16 C 2.783616 2.401549 3.712279 4.669006 4.766524 17 C 2.414648 1.389611 2.441333 3.437301 3.735121 18 H 3.391768 2.143889 2.654592 3.538917 3.954490 19 H 3.866733 3.382720 4.582792 5.507983 5.593013 20 H 3.390957 3.856514 5.290134 6.177121 6.073099 21 H 2.143888 3.382639 4.582091 5.306124 5.181452 22 H 1.082688 2.143277 2.652766 3.217957 3.352008 6 7 8 9 10 6 C 0.000000 7 C 1.531677 0.000000 8 C 2.429940 1.521794 0.000000 9 O 3.604581 2.444942 1.203863 0.000000 10 H 2.207943 1.090799 2.134858 2.764575 0.000000 11 H 2.207545 1.090834 2.134248 2.773329 1.754583 12 H 1.090790 2.207590 3.190103 4.317208 2.405477 13 H 1.090837 2.207840 3.194881 4.327710 2.975750 14 C 5.896422 5.965260 4.673533 4.766756 6.725581 15 C 6.491240 6.487227 5.109289 5.070287 7.076475 16 C 5.952748 5.876592 4.517121 4.470229 6.289863 17 C 4.624103 4.528855 3.234918 3.361726 4.922300 18 H 4.501244 4.327387 3.185398 3.312251 4.487580 19 H 6.732986 6.614187 5.280365 5.144209 6.890454 20 H 7.568347 7.563695 6.168284 6.055840 8.137498 21 H 6.643660 6.753917 5.517487 5.598617 7.587672 22 H 4.367211 4.536103 3.561499 3.976463 5.494725 11 12 13 14 15 11 H 0.000000 12 H 2.978809 0.000000 13 H 2.405205 1.754601 0.000000 14 C 6.414948 6.625285 6.319889 0.000000 15 C 7.079932 7.077180 7.090755 1.390996 0.000000 16 C 6.610853 6.395752 6.721181 2.409304 1.391142 17 C 5.323848 5.053908 5.454661 2.783792 2.409697 18 H 5.236085 4.742687 5.464051 3.866469 3.395222 19 H 7.405379 7.062951 7.575335 3.392007 2.150123 20 H 8.142401 8.139142 8.154306 2.148533 1.083298 21 H 7.092103 7.429404 6.932667 1.083113 2.150200 22 H 4.781731 5.272668 4.534317 2.154426 3.395280 16 17 18 19 20 16 C 0.000000 17 C 1.389687 0.000000 18 H 2.154025 1.082729 0.000000 19 H 1.083121 2.143915 2.479264 0.000000 20 H 2.148318 3.390798 4.290852 2.476964 0.000000 21 H 3.392159 3.866903 4.949568 4.288826 2.477681 22 H 3.866251 3.391495 4.278437 4.949356 4.291371 21 22 21 H 0.000000 22 H 2.479656 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6197146 0.5824860 0.4992191 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7502001522 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006879 0.027011 0.010159 Rot= 0.999985 -0.004868 -0.000231 -0.002402 Ang= -0.62 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892840113 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230938 0.000526481 0.000414444 2 6 0.000236622 -0.001066229 -0.000411002 3 7 0.000053211 0.001200875 -0.000508333 4 6 -0.000123702 -0.000612331 0.000428343 5 8 -0.000033974 0.000019559 0.000027430 6 6 -0.000027917 -0.000013670 -0.000041303 7 6 -0.000067835 0.000008199 -0.000029910 8 6 0.000112090 0.000063074 0.000107505 9 8 0.000018619 -0.000058267 -0.000065274 10 1 0.000001477 -0.000011165 0.000006058 11 1 0.000021656 -0.000017411 0.000005679 12 1 0.000006995 0.000006769 0.000020009 13 1 0.000009178 0.000007781 0.000013174 14 6 0.000008376 0.000005066 0.000058574 15 6 0.000036023 0.000028483 -0.000038457 16 6 -0.000043541 -0.000011909 0.000039422 17 6 0.000068381 -0.000022723 -0.000023707 18 1 -0.000033147 -0.000018090 -0.000005657 19 1 0.000021578 0.000006645 0.000016977 20 1 -0.000007562 -0.000024186 0.000014764 21 1 -0.000000289 0.000000898 -0.000014410 22 1 -0.000025301 -0.000017848 -0.000014326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200875 RMS 0.000252576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688026 RMS 0.000100897 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 48 out of 61 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= -1.06D-04 DEPred=-1.08D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.8719D+00 5.1139D-01 Trust test= 9.79D-01 RLast= 1.70D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00430 0.00872 0.01770 0.01854 Eigenvalues --- 0.01879 0.02140 0.02217 0.02273 0.02289 Eigenvalues --- 0.02620 0.02761 0.02833 0.03522 0.03622 Eigenvalues --- 0.04757 0.04927 0.05165 0.07489 0.08537 Eigenvalues --- 0.08972 0.10364 0.12669 0.14454 0.14867 Eigenvalues --- 0.15422 0.15955 0.18872 0.19840 0.20870 Eigenvalues --- 0.21583 0.22143 0.22839 0.24768 0.25511 Eigenvalues --- 0.26597 0.28158 0.29588 0.30741 0.34451 Eigenvalues --- 0.34571 0.34690 0.34758 0.34922 0.35577 Eigenvalues --- 0.35615 0.35686 0.35958 0.36206 0.39646 Eigenvalues --- 0.42662 0.43081 0.44843 0.46493 0.46888 Eigenvalues --- 0.49287 0.52365 0.92358 0.977011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.14123624D-07 EMin= 6.40817209D-04 Quartic linear search produced a step of -0.00123. Iteration 1 RMS(Cart)= 0.00059176 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62566 0.00003 0.00000 0.00011 0.00011 2.62577 R2 2.62637 -0.00004 -0.00000 -0.00010 -0.00010 2.62627 R3 2.04598 -0.00000 0.00000 -0.00002 -0.00002 2.04596 R4 2.70919 -0.00005 0.00000 -0.00021 -0.00021 2.70898 R5 2.62598 -0.00003 -0.00000 -0.00006 -0.00006 2.62593 R6 2.64986 0.00007 -0.00000 0.00029 0.00029 2.65015 R7 2.64982 0.00008 -0.00000 0.00019 0.00019 2.65001 R8 2.27503 0.00005 0.00000 0.00004 0.00004 2.27507 R9 2.87555 -0.00002 0.00000 -0.00017 -0.00017 2.87538 R10 2.89445 -0.00001 0.00000 -0.00010 -0.00010 2.89435 R11 2.06129 0.00001 0.00000 0.00004 0.00004 2.06134 R12 2.06138 0.00001 0.00000 0.00003 0.00003 2.06141 R13 2.87577 -0.00005 -0.00000 -0.00022 -0.00022 2.87555 R14 2.06131 -0.00001 0.00000 -0.00001 -0.00001 2.06130 R15 2.06138 0.00002 0.00000 0.00008 0.00008 2.06145 R16 2.27497 0.00009 0.00000 0.00011 0.00011 2.27508 R17 2.62860 -0.00000 0.00000 0.00003 0.00003 2.62863 R18 2.04679 -0.00000 0.00000 -0.00002 -0.00002 2.04677 R19 2.62888 -0.00002 -0.00000 -0.00009 -0.00009 2.62878 R20 2.04714 -0.00000 0.00000 0.00000 0.00000 2.04714 R21 2.62613 -0.00001 0.00000 -0.00000 -0.00000 2.62612 R22 2.04680 -0.00001 0.00000 -0.00003 -0.00003 2.04677 R23 2.04606 -0.00003 0.00000 -0.00010 -0.00010 2.04597 A1 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A2 2.08924 0.00003 -0.00000 0.00022 0.00022 2.08946 A3 2.10711 -0.00003 -0.00000 -0.00021 -0.00021 2.10690 A4 2.08822 -0.00002 0.00000 -0.00003 -0.00003 2.08819 A5 2.10585 0.00001 -0.00000 -0.00000 -0.00000 2.10585 A6 2.08906 0.00001 -0.00000 0.00003 0.00003 2.08909 A7 2.15231 0.00001 -0.00000 -0.00006 -0.00006 2.15225 A8 2.15246 0.00006 -0.00000 0.00037 0.00037 2.15283 A9 1.97778 -0.00006 0.00000 -0.00029 -0.00029 1.97749 A10 2.18102 -0.00001 -0.00000 -0.00006 -0.00006 2.18095 A11 1.88288 0.00002 -0.00000 0.00010 0.00010 1.88298 A12 2.21929 -0.00001 0.00000 -0.00004 -0.00004 2.21925 A13 1.84057 0.00001 0.00000 0.00002 0.00002 1.84059 A14 1.89215 -0.00000 0.00000 0.00006 0.00006 1.89221 A15 1.89350 0.00000 -0.00000 0.00005 0.00005 1.89355 A16 1.98264 0.00004 0.00001 0.00004 0.00005 1.98269 A17 1.98295 -0.00003 -0.00001 0.00007 0.00006 1.98301 A18 1.86887 -0.00001 -0.00000 -0.00022 -0.00022 1.86864 A19 1.84063 0.00002 0.00000 0.00005 0.00005 1.84068 A20 1.98314 0.00003 0.00001 0.00008 0.00008 1.98322 A21 1.98253 -0.00004 -0.00001 -0.00001 -0.00001 1.98252 A22 1.89320 -0.00001 -0.00000 0.00007 0.00007 1.89327 A23 1.89234 -0.00000 0.00000 -0.00001 -0.00001 1.89233 A24 1.86883 -0.00001 -0.00000 -0.00017 -0.00017 1.86866 A25 1.88271 0.00002 -0.00000 0.00012 0.00012 1.88284 A26 2.18134 0.00001 -0.00000 0.00004 0.00004 2.18138 A27 2.21914 -0.00003 0.00000 -0.00016 -0.00016 2.21897 A28 2.09632 -0.00001 -0.00000 0.00000 0.00000 2.09632 A29 2.08912 0.00001 0.00000 0.00010 0.00010 2.08922 A30 2.09775 -0.00001 -0.00000 -0.00011 -0.00011 2.09765 A31 2.09425 0.00000 0.00000 -0.00002 -0.00002 2.09423 A32 2.09475 -0.00003 -0.00000 -0.00020 -0.00020 2.09455 A33 2.09418 0.00003 0.00000 0.00023 0.00023 2.09441 A34 2.09645 0.00002 -0.00000 0.00007 0.00007 2.09652 A35 2.09740 0.00002 0.00000 0.00016 0.00016 2.09755 A36 2.08934 -0.00003 0.00000 -0.00023 -0.00023 2.08911 A37 2.08666 -0.00002 0.00000 -0.00005 -0.00005 2.08661 A38 2.08994 0.00003 -0.00000 0.00014 0.00014 2.09008 A39 2.10658 -0.00001 0.00000 -0.00009 -0.00009 2.10649 D1 -3.13740 -0.00015 -0.00003 -0.00040 -0.00043 -3.13783 D2 -0.00734 0.00011 0.00003 -0.00071 -0.00069 -0.00803 D3 0.01071 -0.00016 -0.00003 -0.00034 -0.00037 0.01033 D4 3.14077 0.00009 0.00002 -0.00065 -0.00063 3.14014 D5 0.00682 -0.00004 -0.00001 0.00029 0.00028 0.00710 D6 -3.13698 -0.00003 -0.00001 -0.00004 -0.00005 -3.13703 D7 -3.14135 -0.00003 -0.00001 0.00023 0.00022 -3.14113 D8 -0.00197 -0.00002 -0.00000 -0.00010 -0.00010 -0.00207 D9 -1.36136 0.00069 0.00000 0.00000 0.00000 -1.36136 D10 1.82088 0.00040 -0.00008 -0.00065 -0.00072 1.82015 D11 1.79165 0.00044 -0.00005 0.00031 0.00026 1.79191 D12 -1.30929 0.00015 -0.00013 -0.00034 -0.00047 -1.30976 D13 0.00262 -0.00010 -0.00002 0.00086 0.00084 0.00346 D14 -3.13398 -0.00010 -0.00002 0.00052 0.00050 -3.13349 D15 3.13267 0.00015 0.00003 0.00055 0.00058 3.13325 D16 -0.00393 0.00015 0.00003 0.00021 0.00024 -0.00369 D17 0.02167 -0.00017 -0.00004 -0.00027 -0.00032 0.02136 D18 -3.12155 -0.00015 -0.00004 -0.00037 -0.00040 -3.12195 D19 3.12629 0.00010 0.00003 0.00033 0.00036 3.12664 D20 -0.01693 0.00011 0.00003 0.00024 0.00027 -0.01667 D21 3.12470 0.00016 0.00004 0.00074 0.00077 3.12548 D22 -0.01640 0.00016 0.00004 0.00048 0.00052 -0.01589 D23 0.02009 -0.00011 -0.00003 0.00014 0.00011 0.02020 D24 -3.12101 -0.00010 -0.00003 -0.00012 -0.00015 -3.12116 D25 0.00656 -0.00006 -0.00002 -0.00051 -0.00052 0.00603 D26 2.13569 -0.00002 -0.00001 -0.00042 -0.00043 2.13527 D27 -2.12367 -0.00003 -0.00001 -0.00062 -0.00063 -2.12430 D28 -3.13671 -0.00005 -0.00001 -0.00060 -0.00061 -3.13732 D29 -1.00757 -0.00001 -0.00000 -0.00051 -0.00052 -1.00809 D30 1.01625 -0.00002 -0.00001 -0.00072 -0.00072 1.01553 D31 0.00477 0.00000 -0.00000 0.00057 0.00057 0.00534 D32 2.07600 0.00002 0.00000 0.00073 0.00073 2.07673 D33 -2.06506 0.00001 0.00000 0.00056 0.00056 -2.06450 D34 -2.06485 -0.00002 -0.00001 0.00047 0.00046 -2.06439 D35 0.00638 -0.00000 -0.00000 0.00063 0.00063 0.00700 D36 2.14850 -0.00001 -0.00000 0.00045 0.00045 2.14895 D37 2.07622 -0.00001 -0.00001 0.00068 0.00068 2.07690 D38 -2.13574 0.00001 -0.00000 0.00084 0.00084 -2.13490 D39 0.00639 -0.00000 -0.00000 0.00066 0.00066 0.00705 D40 -0.01456 0.00006 0.00002 -0.00046 -0.00044 -0.01499 D41 3.12653 0.00005 0.00002 -0.00019 -0.00017 3.12636 D42 -2.14488 0.00002 0.00001 -0.00061 -0.00060 -2.14548 D43 0.99621 0.00001 0.00001 -0.00034 -0.00033 0.99587 D44 2.11458 0.00003 0.00001 -0.00044 -0.00043 2.11415 D45 -1.02751 0.00002 0.00001 -0.00017 -0.00016 -1.02767 D46 -0.00164 -0.00003 -0.00000 -0.00002 -0.00002 -0.00166 D47 3.13902 0.00000 0.00000 -0.00010 -0.00010 3.13893 D48 -3.14101 -0.00003 -0.00001 0.00031 0.00030 -3.14071 D49 -0.00035 -0.00000 -0.00000 0.00023 0.00023 -0.00012 D50 -0.00312 0.00003 0.00001 0.00017 0.00018 -0.00294 D51 3.13900 0.00004 0.00001 -0.00002 -0.00001 3.13899 D52 3.13940 0.00000 -0.00000 0.00025 0.00025 3.13966 D53 -0.00166 0.00001 0.00000 0.00006 0.00006 -0.00160 D54 0.00263 0.00003 0.00001 -0.00059 -0.00058 0.00205 D55 3.13918 0.00003 0.00001 -0.00024 -0.00023 3.13895 D56 -3.13949 0.00002 0.00000 -0.00039 -0.00039 -3.13988 D57 -0.00293 0.00002 0.00000 -0.00005 -0.00004 -0.00298 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.592879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058688 -0.795041 1.841520 2 6 0 -0.005291 -0.002231 1.402768 3 7 0 1.237782 -0.016144 2.116623 4 6 0 1.442694 0.674152 3.320049 5 8 0 0.608224 1.327370 3.891345 6 6 0 2.882860 0.441842 3.752683 7 6 0 3.496053 -0.449529 2.668560 8 6 0 2.382875 -0.682980 1.657699 9 8 0 2.448199 -1.321342 0.639046 10 1 0 4.341159 0.008088 2.152604 11 1 0 3.833769 -1.418280 3.039338 12 1 0 3.373867 1.410971 3.850541 13 1 0 2.877144 -0.015579 4.742981 14 6 0 -2.261605 -0.783699 1.145602 15 6 0 -2.404870 0.010495 0.012619 16 6 0 -1.343573 0.796573 -0.424269 17 6 0 -0.140463 0.792953 0.271243 18 1 0 0.692319 1.399291 -0.061955 19 1 0 -1.450947 1.414285 -1.307455 20 1 0 -3.342448 0.016190 -0.530015 21 1 0 -3.085588 -1.397589 1.488100 22 1 0 -0.936270 -1.409797 2.724289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389495 0.000000 3 N 2.440519 1.433532 0.000000 4 C 3.255992 2.496021 1.402402 0.000000 5 O 3.388954 2.887431 2.313225 1.203916 0.000000 6 C 4.551727 3.749763 2.364894 1.521584 2.444863 7 C 4.642093 3.749895 2.364793 2.429687 3.604460 8 C 3.448290 2.496347 1.402327 2.342895 3.489996 9 O 3.744488 2.888415 2.313414 3.490102 4.580244 10 H 5.468101 4.410668 3.103681 3.194944 4.324180 11 H 5.075365 4.407033 3.091365 3.189719 4.320724 12 H 5.343238 4.405388 3.099353 2.133952 2.767207 13 H 4.951445 4.411988 3.096008 2.134973 2.770703 14 C 1.389763 2.401620 3.711836 4.536009 4.497959 15 C 2.409559 2.773202 4.206715 5.116960 5.085018 16 C 2.783558 2.401489 3.712147 4.668853 4.766108 17 C 2.414671 1.389581 2.441234 3.437400 3.735140 18 H 3.391805 2.143907 2.654655 3.539328 3.954849 19 H 3.866657 3.382565 4.582543 5.507699 5.592429 20 H 3.390846 3.856501 5.290013 6.176851 6.072514 21 H 2.143897 3.382681 4.582025 5.305986 5.181239 22 H 1.082678 2.143452 2.652928 3.218268 3.352547 6 7 8 9 10 6 C 0.000000 7 C 1.531624 0.000000 8 C 2.429849 1.521677 0.000000 9 O 3.604508 2.444786 1.203921 0.000000 10 H 2.207947 1.090792 2.134802 2.764333 0.000000 11 H 2.207520 1.090874 2.134170 2.773193 1.754499 12 H 1.090813 2.207594 3.189867 4.316954 2.405561 13 H 1.090852 2.207847 3.195104 4.327966 2.975560 14 C 5.896129 5.965039 4.673712 4.767380 6.725880 15 C 6.491088 6.487413 5.109765 5.071339 7.077319 16 C 5.952772 5.877103 4.517753 4.471436 6.291118 17 C 4.624303 4.529363 3.235410 3.362543 4.923461 18 H 4.501849 4.328368 3.186071 3.313059 4.489293 19 H 6.732943 6.614779 5.280990 5.145470 6.891871 20 H 7.568166 7.563918 6.168813 6.057003 8.138447 21 H 6.643359 6.753539 5.517565 5.599063 7.587757 22 H 4.367141 4.535494 3.561264 3.976267 5.494405 11 12 13 14 15 11 H 0.000000 12 H 2.978963 0.000000 13 H 2.405224 1.754488 0.000000 14 C 6.414243 6.625090 6.319643 0.000000 15 C 7.079763 7.077060 7.090605 1.391014 0.000000 16 C 6.611128 6.395759 6.721199 2.409260 1.391093 17 C 5.324136 5.054091 5.454917 2.783806 2.409702 18 H 5.236930 4.743255 5.464680 3.866433 3.395128 19 H 7.405826 7.062844 7.575266 3.392018 2.150160 20 H 8.142240 8.139015 8.154068 2.148426 1.083299 21 H 7.091140 7.429246 6.932414 1.083104 2.150145 22 H 4.780440 5.272804 4.534434 2.154243 3.395169 16 17 18 19 20 16 C 0.000000 17 C 1.389685 0.000000 18 H 2.153926 1.082678 0.000000 19 H 1.083104 2.143761 2.478928 0.000000 20 H 2.148413 3.390882 4.290850 2.477268 0.000000 21 H 3.392067 3.866908 4.949524 4.288801 2.477405 22 H 3.866184 3.391586 4.278602 4.949272 4.291110 21 22 21 H 0.000000 22 H 2.479491 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6196514 0.5824539 0.4992064 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7410549574 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000141 0.000053 -0.000164 Rot= 1.000000 0.000005 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. SCF Done: E(RB3LYP) = -591.892840275 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227173 0.000557865 0.000428473 2 6 0.000223374 -0.001132622 -0.000440825 3 7 0.000222784 0.001202126 -0.000383809 4 6 -0.000225346 -0.000611193 0.000392380 5 8 -0.000002540 -0.000001251 -0.000000305 6 6 0.000001980 -0.000003186 -0.000000652 7 6 -0.000015568 0.000004501 -0.000010879 8 6 0.000029617 -0.000005192 0.000003767 9 8 -0.000006229 -0.000000021 -0.000001999 10 1 -0.000000143 -0.000000749 0.000002132 11 1 0.000002008 -0.000001859 0.000000108 12 1 -0.000000488 0.000001225 0.000002068 13 1 -0.000000143 0.000001740 0.000001163 14 6 0.000002136 -0.000005322 0.000005163 15 6 0.000004299 0.000011257 -0.000008737 16 6 -0.000014865 -0.000009905 -0.000004412 17 6 0.000009340 -0.000005045 0.000013996 18 1 -0.000003394 0.000001722 0.000000118 19 1 0.000001704 0.000002974 -0.000000508 20 1 0.000000231 -0.000002944 0.000002574 21 1 -0.000000683 -0.000001339 -0.000000794 22 1 -0.000000901 -0.000002782 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202126 RMS 0.000255135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689188 RMS 0.000098766 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 48 out of 61 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= -1.63D-07 DEPred=-1.59D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.63D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00431 0.00873 0.01798 0.01854 Eigenvalues --- 0.01882 0.02140 0.02216 0.02264 0.02294 Eigenvalues --- 0.02682 0.02763 0.02842 0.03516 0.03618 Eigenvalues --- 0.04754 0.04930 0.05124 0.07481 0.08536 Eigenvalues --- 0.08972 0.10369 0.12635 0.14215 0.14868 Eigenvalues --- 0.15394 0.15955 0.18731 0.19823 0.20961 Eigenvalues --- 0.21592 0.22073 0.22586 0.24654 0.25358 Eigenvalues --- 0.26685 0.28203 0.29221 0.30938 0.34487 Eigenvalues --- 0.34549 0.34678 0.34767 0.34936 0.35575 Eigenvalues --- 0.35619 0.35735 0.35907 0.36192 0.39353 Eigenvalues --- 0.42659 0.43093 0.44894 0.46467 0.46920 Eigenvalues --- 0.49233 0.52682 0.92300 0.976951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.75181588D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07798 -0.07798 Iteration 1 RMS(Cart)= 0.00007032 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62577 -0.00001 0.00001 -0.00002 -0.00001 2.62575 R2 2.62627 -0.00000 -0.00001 0.00000 -0.00000 2.62627 R3 2.04596 0.00000 -0.00000 0.00001 0.00000 2.04597 R4 2.70898 0.00000 -0.00002 0.00002 0.00000 2.70898 R5 2.62593 -0.00001 -0.00000 -0.00002 -0.00003 2.62590 R6 2.65015 -0.00000 0.00002 -0.00003 -0.00001 2.65015 R7 2.65001 0.00001 0.00001 0.00003 0.00005 2.65006 R8 2.27507 0.00000 0.00000 0.00000 0.00001 2.27508 R9 2.87538 0.00000 -0.00001 0.00001 -0.00000 2.87537 R10 2.89435 0.00000 -0.00001 0.00001 0.00000 2.89435 R11 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R12 2.06141 0.00000 0.00000 -0.00000 -0.00000 2.06141 R13 2.87555 -0.00001 -0.00002 -0.00004 -0.00005 2.87550 R14 2.06130 -0.00000 -0.00000 -0.00000 -0.00001 2.06129 R15 2.06145 0.00000 0.00001 0.00001 0.00001 2.06147 R16 2.27508 0.00000 0.00001 -0.00001 -0.00000 2.27508 R17 2.62863 0.00001 0.00000 0.00001 0.00001 2.62865 R18 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R19 2.62878 -0.00001 -0.00001 -0.00001 -0.00002 2.62877 R20 2.04714 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R21 2.62612 0.00001 -0.00000 0.00002 0.00002 2.62615 R22 2.04677 0.00000 -0.00000 0.00001 0.00000 2.04678 R23 2.04597 -0.00000 -0.00001 0.00000 -0.00000 2.04596 A1 2.08681 -0.00000 -0.00000 0.00000 0.00000 2.08681 A2 2.08946 0.00000 0.00002 -0.00000 0.00002 2.08948 A3 2.10690 -0.00000 -0.00002 0.00000 -0.00002 2.10688 A4 2.08819 -0.00002 -0.00000 -0.00006 -0.00006 2.08812 A5 2.10585 0.00001 -0.00000 0.00001 0.00001 2.10586 A6 2.08909 0.00001 0.00000 0.00005 0.00005 2.08914 A7 2.15225 0.00001 -0.00000 0.00000 -0.00000 2.15225 A8 2.15283 -0.00000 0.00003 -0.00002 0.00001 2.15285 A9 1.97749 0.00001 -0.00002 0.00001 -0.00001 1.97748 A10 2.18095 -0.00000 -0.00001 -0.00001 -0.00002 2.18094 A11 1.88298 -0.00000 0.00001 -0.00000 0.00001 1.88298 A12 2.21925 0.00000 -0.00000 0.00001 0.00001 2.21926 A13 1.84059 -0.00000 0.00000 -0.00001 -0.00001 1.84058 A14 1.89221 -0.00000 0.00000 -0.00001 -0.00001 1.89220 A15 1.89355 0.00000 0.00000 0.00001 0.00001 1.89356 A16 1.98269 0.00003 0.00000 -0.00001 -0.00000 1.98269 A17 1.98301 -0.00003 0.00000 0.00002 0.00002 1.98303 A18 1.86864 -0.00000 -0.00002 0.00000 -0.00002 1.86863 A19 1.84068 0.00001 0.00000 0.00001 0.00002 1.84070 A20 1.98322 0.00003 0.00001 -0.00000 0.00000 1.98323 A21 1.98252 -0.00003 -0.00000 -0.00001 -0.00001 1.98250 A22 1.89327 -0.00000 0.00001 0.00002 0.00003 1.89330 A23 1.89233 -0.00000 -0.00000 -0.00001 -0.00001 1.89232 A24 1.86866 0.00000 -0.00001 -0.00001 -0.00002 1.86864 A25 1.88284 -0.00000 0.00001 -0.00001 -0.00000 1.88283 A26 2.18138 -0.00001 0.00000 -0.00003 -0.00003 2.18135 A27 2.21897 0.00001 -0.00001 0.00004 0.00003 2.21900 A28 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A29 2.08922 0.00000 0.00001 0.00001 0.00001 2.08923 A30 2.09765 -0.00000 -0.00001 -0.00000 -0.00001 2.09764 A31 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A32 2.09455 -0.00000 -0.00002 -0.00001 -0.00002 2.09452 A33 2.09441 0.00000 0.00002 0.00001 0.00002 2.09443 A34 2.09652 -0.00000 0.00001 -0.00001 0.00000 2.09652 A35 2.09755 0.00000 0.00001 0.00000 0.00002 2.09757 A36 2.08911 -0.00000 -0.00002 0.00000 -0.00002 2.08909 A37 2.08661 -0.00000 -0.00000 -0.00000 -0.00001 2.08660 A38 2.09008 0.00000 0.00001 0.00000 0.00001 2.09009 A39 2.10649 -0.00000 -0.00001 -0.00000 -0.00001 2.10648 D1 -3.13783 -0.00013 -0.00003 0.00011 0.00008 -3.13775 D2 -0.00803 0.00012 -0.00005 0.00009 0.00004 -0.00799 D3 0.01033 -0.00015 -0.00003 0.00007 0.00004 0.01037 D4 3.14014 0.00010 -0.00005 0.00005 0.00000 3.14014 D5 0.00710 -0.00005 0.00002 -0.00003 -0.00001 0.00709 D6 -3.13703 -0.00003 -0.00000 -0.00002 -0.00002 -3.13705 D7 -3.14113 -0.00003 0.00002 0.00001 0.00003 -3.14110 D8 -0.00207 -0.00002 -0.00001 0.00003 0.00002 -0.00205 D9 -1.36136 0.00069 0.00000 0.00000 0.00000 -1.36136 D10 1.82015 0.00041 -0.00006 0.00008 0.00003 1.82018 D11 1.79191 0.00043 0.00002 0.00002 0.00004 1.79195 D12 -1.30976 0.00015 -0.00004 0.00010 0.00006 -1.30970 D13 0.00346 -0.00012 0.00007 -0.00012 -0.00005 0.00340 D14 -3.13349 -0.00011 0.00004 -0.00009 -0.00006 -3.13354 D15 3.13325 0.00013 0.00005 -0.00014 -0.00009 3.13316 D16 -0.00369 0.00015 0.00002 -0.00011 -0.00009 -0.00378 D17 0.02136 -0.00016 -0.00002 0.00006 0.00003 0.02139 D18 -3.12195 -0.00015 -0.00003 0.00007 0.00004 -3.12192 D19 3.12664 0.00010 0.00003 -0.00002 0.00001 3.12665 D20 -0.01667 0.00011 0.00002 -0.00001 0.00001 -0.01665 D21 3.12548 0.00015 0.00006 -0.00003 0.00003 3.12551 D22 -0.01589 0.00016 0.00004 -0.00004 -0.00000 -0.01589 D23 0.02020 -0.00011 0.00001 0.00005 0.00006 0.02026 D24 -3.12116 -0.00010 -0.00001 0.00003 0.00002 -3.12114 D25 0.00603 -0.00006 -0.00004 -0.00003 -0.00007 0.00596 D26 2.13527 -0.00002 -0.00003 -0.00005 -0.00008 2.13519 D27 -2.12430 -0.00003 -0.00005 -0.00005 -0.00010 -2.12440 D28 -3.13732 -0.00005 -0.00005 -0.00002 -0.00007 -3.13739 D29 -1.00809 -0.00001 -0.00004 -0.00004 -0.00008 -1.00817 D30 1.01553 -0.00001 -0.00006 -0.00004 -0.00010 1.01543 D31 0.00534 -0.00000 0.00004 0.00006 0.00010 0.00545 D32 2.07673 0.00002 0.00006 0.00009 0.00015 2.07688 D33 -2.06450 0.00002 0.00004 0.00006 0.00011 -2.06440 D34 -2.06439 -0.00002 0.00004 0.00008 0.00012 -2.06427 D35 0.00700 0.00000 0.00005 0.00011 0.00016 0.00716 D36 2.14895 -0.00000 0.00003 0.00009 0.00012 2.14907 D37 2.07690 -0.00002 0.00005 0.00007 0.00012 2.07702 D38 -2.13490 0.00000 0.00007 0.00010 0.00017 -2.13473 D39 0.00705 -0.00000 0.00005 0.00007 0.00013 0.00718 D40 -0.01499 0.00006 -0.00003 -0.00006 -0.00010 -0.01509 D41 3.12636 0.00005 -0.00001 -0.00005 -0.00006 3.12630 D42 -2.14548 0.00002 -0.00005 -0.00008 -0.00012 -2.14561 D43 0.99587 0.00001 -0.00003 -0.00006 -0.00009 0.99578 D44 2.11415 0.00003 -0.00003 -0.00007 -0.00011 2.11405 D45 -1.02767 0.00001 -0.00001 -0.00006 -0.00007 -1.02775 D46 -0.00166 -0.00002 -0.00000 -0.00000 -0.00000 -0.00167 D47 3.13893 0.00001 -0.00001 -0.00001 -0.00002 3.13891 D48 -3.14071 -0.00004 0.00002 -0.00002 0.00001 -3.14071 D49 -0.00012 -0.00001 0.00002 -0.00002 -0.00001 -0.00013 D50 -0.00294 0.00002 0.00001 -0.00003 -0.00001 -0.00295 D51 3.13899 0.00004 -0.00000 0.00003 0.00003 3.13901 D52 3.13966 -0.00001 0.00002 -0.00002 0.00000 3.13966 D53 -0.00160 0.00001 0.00000 0.00003 0.00004 -0.00156 D54 0.00205 0.00005 -0.00005 0.00008 0.00004 0.00209 D55 3.13895 0.00003 -0.00002 0.00006 0.00004 3.13899 D56 -3.13988 0.00003 -0.00003 0.00003 0.00000 -3.13987 D57 -0.00298 0.00002 -0.00000 0.00001 0.00000 -0.00297 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-4.871772D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3895 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4335 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5216 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5316 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5217 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2039 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5653 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7172 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7164 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6442 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6564 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.696 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.315 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3483 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3019 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9595 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8867 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.1537 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4578 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4155 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4926 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5997 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6182 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0655 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4633 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6303 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5897 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4764 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4227 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0663 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8787 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9836 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.1377 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1102 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.7033 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1863 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9905 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0087 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0007 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1219 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.181 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6971 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.554 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7527 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6928 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.7844 -DE/DX = -0.0001 ! ! D2 D(14,1,2,17) -0.4599 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.5921 -DE/DX = -0.0002 ! ! D4 D(22,1,2,17) 179.9166 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.4067 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.7384 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.9736 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.1187 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -78.0001 -DE/DX = 0.0007 ! ! D10 D(1,2,3,8) 104.2871 -DE/DX = 0.0004 ! ! D11 D(17,2,3,4) 102.6688 -DE/DX = 0.0004 ! ! D12 D(17,2,3,8) -75.0439 -DE/DX = 0.0002 ! ! D13 D(1,2,17,16) 0.198 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.5355 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.5222 -DE/DX = 0.0001 ! ! D16 D(3,2,17,18) -0.2114 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) 1.2236 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.8747 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) 179.1435 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -0.9549 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.0766 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) -0.9103 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.1576 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.8293 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.3458 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.3419 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.7134 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.7554 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.7592 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.1854 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.3062 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.988 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.2873 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.2806 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.4012 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.1259 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.9975 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.3207 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.404 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.8591 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 179.1273 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.9271 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.0594 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.1321 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.8814 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.0954 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.8472 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9496 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.007 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1685 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.8508 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.889 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0918 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.1175 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.8486 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.9016 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.1706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01676234 RMS(Int)= 0.00737619 Iteration 2 RMS(Cart)= 0.00016187 RMS(Int)= 0.00737555 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00737555 Iteration 1 RMS(Cart)= 0.00987516 RMS(Int)= 0.00435375 Iteration 2 RMS(Cart)= 0.00582365 RMS(Int)= 0.00485147 Iteration 3 RMS(Cart)= 0.00343564 RMS(Int)= 0.00552680 Iteration 4 RMS(Cart)= 0.00202731 RMS(Int)= 0.00601524 Iteration 5 RMS(Cart)= 0.00119644 RMS(Int)= 0.00632722 Iteration 6 RMS(Cart)= 0.00070615 RMS(Int)= 0.00651835 Iteration 7 RMS(Cart)= 0.00041680 RMS(Int)= 0.00663337 Iteration 8 RMS(Cart)= 0.00024602 RMS(Int)= 0.00670199 Iteration 9 RMS(Cart)= 0.00014521 RMS(Int)= 0.00674273 Iteration 10 RMS(Cart)= 0.00008572 RMS(Int)= 0.00676687 Iteration 11 RMS(Cart)= 0.00005060 RMS(Int)= 0.00678115 Iteration 12 RMS(Cart)= 0.00002987 RMS(Int)= 0.00678958 Iteration 13 RMS(Cart)= 0.00001763 RMS(Int)= 0.00679457 Iteration 14 RMS(Cart)= 0.00001041 RMS(Int)= 0.00679751 Iteration 15 RMS(Cart)= 0.00000614 RMS(Int)= 0.00679925 Iteration 16 RMS(Cart)= 0.00000363 RMS(Int)= 0.00680027 Iteration 17 RMS(Cart)= 0.00000214 RMS(Int)= 0.00680088 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00680123 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00680145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057781 -0.765027 1.857793 2 6 0 0.007255 -0.010473 1.380942 3 7 0 1.249660 -0.006554 2.096106 4 6 0 1.427891 0.641574 3.326970 5 8 0 0.575615 1.259530 3.911207 6 6 0 2.867209 0.419279 3.767718 7 6 0 3.505147 -0.431247 2.665009 8 6 0 2.406047 -0.652901 1.636247 9 8 0 2.489682 -1.266449 0.603730 10 1 0 4.350293 0.048638 2.169687 11 1 0 3.850374 -1.404728 3.016029 12 1 0 3.340027 1.392926 3.903721 13 1 0 2.859037 -0.071545 4.741938 14 6 0 -2.267932 -0.751896 1.174566 15 6 0 -2.409831 0.012637 0.021175 16 6 0 -1.341197 0.770625 -0.446442 17 6 0 -0.130731 0.765182 0.236228 18 1 0 0.706337 1.353254 -0.118382 19 1 0 -1.449223 1.369600 -1.342391 20 1 0 -3.353458 0.020578 -0.510850 21 1 0 -3.099375 -1.339530 1.544213 22 1 0 -0.937842 -1.353473 2.758700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389618 0.000000 3 N 2.440564 1.433543 0.000000 4 C 3.211787 2.496077 1.402449 0.000000 5 O 3.314110 2.887591 2.313416 1.203984 0.000000 6 C 4.522824 3.749763 2.364759 1.521614 2.444998 7 C 4.645785 3.749818 2.364580 2.429842 3.604704 8 C 3.472716 2.496418 1.402308 2.343288 3.490461 9 O 3.795865 2.888595 2.313477 3.490557 4.580789 10 H 5.477827 4.414475 3.101997 3.198642 4.329820 11 H 5.083376 4.403070 3.092711 3.186293 4.315514 12 H 5.308794 4.409230 3.097685 2.133878 2.767639 13 H 4.913316 4.408252 3.097539 2.135147 2.770540 14 C 1.389761 2.401826 3.711902 4.498189 4.429536 15 C 2.409557 2.773410 4.206849 5.104112 5.059642 16 C 2.783532 2.401618 3.712290 4.682215 4.785635 17 C 2.414629 1.389622 2.441353 3.463708 3.774755 18 H 3.391828 2.143931 2.654852 3.591320 4.032798 19 H 3.866657 3.382673 4.582689 5.532698 5.631374 20 H 3.390838 3.856713 5.290147 6.162451 6.043774 21 H 2.143943 3.382927 4.582086 5.253488 5.085599 22 H 1.082722 2.143613 2.652995 3.146401 3.232121 6 7 8 9 10 6 C 0.000000 7 C 1.531772 0.000000 8 C 2.430104 1.521678 0.000000 9 O 3.604861 2.444914 1.203963 0.000000 10 H 2.211474 1.090827 2.134668 2.764697 0.000000 11 H 2.204235 1.090900 2.134273 2.773047 1.754562 12 H 1.090890 2.211171 3.193613 4.322650 2.415496 13 H 1.090908 2.204649 3.191942 4.323076 2.975696 14 C 5.870754 5.970986 4.697768 4.819285 6.740327 15 C 6.484527 6.494141 5.122898 5.097123 7.093425 16 C 5.966009 5.883254 4.517284 4.464097 6.305430 17 C 4.645290 4.533214 3.225873 3.336038 4.932674 18 H 4.543506 4.331864 3.161075 3.250324 4.496187 19 H 6.756324 6.621789 5.275027 5.123584 6.907534 20 H 7.560543 7.571704 6.183486 6.086133 8.156828 21 H 6.605869 6.760242 5.548838 5.668104 7.603669 22 H 4.317312 4.538660 3.596150 4.049616 5.502474 11 12 13 14 15 11 H 0.000000 12 H 2.979148 0.000000 13 H 2.395598 1.754604 0.000000 14 C 6.422681 6.595282 6.282900 0.000000 15 C 7.082954 7.073912 7.074862 1.391027 0.000000 16 C 6.608576 6.420672 6.728336 2.409268 1.391112 17 C 5.318364 5.088294 5.471769 2.783815 2.409745 18 H 5.226468 4.807828 5.503352 3.866477 3.395179 19 H 7.401247 7.103461 7.593226 3.392065 2.150217 20 H 8.146507 8.134773 8.136054 2.148421 1.083303 21 H 7.104189 7.382377 6.880109 1.083167 2.150225 22 H 4.795400 5.210945 4.471338 2.154185 3.395151 16 17 18 19 20 16 C 0.000000 17 C 1.389710 0.000000 18 H 2.153945 1.082710 0.000000 19 H 1.083128 2.143777 2.478892 0.000000 20 H 2.148468 3.390948 4.290921 2.477385 0.000000 21 H 3.392145 3.866973 4.949622 4.288924 2.477445 22 H 3.866190 3.391606 4.278703 4.949302 4.291058 21 22 21 H 0.000000 22 H 2.479394 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6194183 0.5852865 0.4970942 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.8723876638 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005786 0.025793 -0.008033 Rot= 0.999980 -0.005273 0.000225 -0.003366 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892945637 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156543 -0.000456185 -0.000107722 2 6 -0.000636623 0.001881078 0.001379393 3 7 -0.000288741 -0.000793240 -0.000650822 4 6 -0.000058884 -0.000190296 0.000146119 5 8 0.000129075 -0.000140569 0.000087527 6 6 -0.000031878 -0.000129187 0.000016957 7 6 -0.000035040 -0.000144367 0.000067771 8 6 0.000273971 0.000562432 -0.000010841 9 8 -0.000028392 -0.000067411 0.000055270 10 1 -0.000039055 0.000233751 0.000233053 11 1 0.000090379 -0.000075031 -0.000291733 12 1 0.000176717 -0.000130438 -0.000225111 13 1 -0.000146265 0.000241229 0.000106377 14 6 0.000101443 -0.000032878 -0.000024624 15 6 -0.000089137 0.000138497 0.000045876 16 6 0.000053714 -0.000150092 -0.000043319 17 6 0.000440174 -0.000714300 -0.000709510 18 1 -0.000040774 -0.000088378 -0.000019745 19 1 0.000004012 0.000008074 0.000025011 20 1 0.000008847 -0.000020735 -0.000015092 21 1 0.000038752 0.000043858 0.000012792 22 1 -0.000078836 0.000024184 -0.000077627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881078 RMS 0.000378981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836059 RMS 0.000159474 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00432 0.00873 0.01799 0.01854 Eigenvalues --- 0.01883 0.02140 0.02216 0.02264 0.02295 Eigenvalues --- 0.02682 0.02763 0.02842 0.03516 0.03619 Eigenvalues --- 0.04757 0.04925 0.05126 0.07482 0.08538 Eigenvalues --- 0.08973 0.10370 0.12637 0.14215 0.14868 Eigenvalues --- 0.15390 0.15955 0.18710 0.19814 0.20963 Eigenvalues --- 0.21599 0.22066 0.22588 0.24647 0.25358 Eigenvalues --- 0.26682 0.28204 0.29203 0.30920 0.34484 Eigenvalues --- 0.34549 0.34679 0.34767 0.34933 0.35575 Eigenvalues --- 0.35619 0.35735 0.35908 0.36192 0.39350 Eigenvalues --- 0.42653 0.43091 0.44876 0.46452 0.46919 Eigenvalues --- 0.49229 0.52612 0.92300 0.976941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94771408D-04 EMin= 6.38344808D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03386808 RMS(Int)= 0.00038339 Iteration 2 RMS(Cart)= 0.00069931 RMS(Int)= 0.00007782 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00007782 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62600 0.00002 0.00000 0.00013 0.00016 2.62616 R2 2.62627 -0.00006 0.00000 -0.00010 -0.00010 2.62616 R3 2.04605 -0.00009 0.00000 -0.00037 -0.00037 2.04568 R4 2.70900 -0.00020 0.00000 -0.00123 -0.00123 2.70778 R5 2.62601 0.00007 0.00000 0.00041 0.00043 2.62644 R6 2.65024 0.00011 0.00000 0.00060 0.00065 2.65089 R7 2.64998 0.00006 0.00000 0.00076 0.00080 2.65078 R8 2.27520 -0.00012 0.00000 -0.00004 -0.00004 2.27516 R9 2.87543 -0.00002 0.00000 -0.00046 -0.00047 2.87497 R10 2.89463 -0.00014 0.00000 -0.00066 -0.00072 2.89391 R11 2.06148 -0.00007 0.00000 -0.00014 -0.00014 2.06134 R12 2.06152 -0.00001 0.00000 -0.00007 -0.00007 2.06145 R13 2.87555 -0.00006 0.00000 -0.00047 -0.00049 2.87507 R14 2.06137 -0.00003 0.00000 -0.00008 -0.00008 2.06129 R15 2.06150 0.00000 0.00000 0.00002 0.00002 2.06153 R16 2.27516 -0.00002 0.00000 0.00002 0.00002 2.27518 R17 2.62866 0.00002 0.00000 -0.00001 -0.00004 2.62862 R18 2.04689 -0.00005 0.00000 -0.00012 -0.00012 2.04677 R19 2.62882 -0.00002 0.00000 -0.00000 -0.00003 2.62879 R20 2.04715 -0.00000 0.00000 -0.00002 -0.00002 2.04713 R21 2.62617 -0.00004 0.00000 -0.00021 -0.00021 2.62597 R22 2.04682 -0.00002 0.00000 -0.00004 -0.00004 2.04677 R23 2.04603 -0.00007 0.00000 -0.00033 -0.00033 2.04570 A1 2.08695 -0.00008 0.00000 -0.00036 -0.00032 2.08663 A2 2.08948 0.00011 0.00000 0.00059 0.00057 2.09005 A3 2.10674 -0.00004 0.00000 -0.00025 -0.00028 2.10647 A4 2.08809 0.00006 0.00000 0.00037 0.00007 2.08816 A5 2.10558 0.00005 0.00000 0.00038 0.00018 2.10576 A6 2.08919 -0.00009 0.00000 0.00026 -0.00003 2.08916 A7 2.15226 0.00016 0.00000 0.00071 0.00026 2.15252 A8 2.15295 0.00007 0.00000 0.00085 0.00041 2.15336 A9 1.97797 -0.00023 0.00000 -0.00144 -0.00172 1.97625 A10 2.18110 0.00010 0.00000 0.00002 -0.00001 2.18110 A11 1.88275 0.00007 0.00000 0.00072 0.00078 1.88353 A12 2.21933 -0.00017 0.00000 -0.00074 -0.00077 2.21856 A13 1.84060 0.00005 0.00000 0.00002 -0.00002 1.84058 A14 1.89199 0.00014 0.00000 -0.00008 -0.00007 1.89192 A15 1.89370 -0.00017 0.00000 0.00006 0.00007 1.89377 A16 1.98758 -0.00027 0.00000 -0.00481 -0.00480 1.98278 A17 1.97816 0.00024 0.00000 0.00490 0.00491 1.98307 A18 1.86866 0.00001 0.00000 -0.00008 -0.00009 1.86857 A19 1.84083 -0.00006 0.00000 -0.00005 -0.00010 1.84073 A20 1.98809 -0.00026 0.00000 -0.00473 -0.00472 1.98337 A21 1.97757 0.00028 0.00000 0.00493 0.00495 1.98252 A22 1.89305 0.00019 0.00000 0.00041 0.00042 1.89347 A23 1.89245 -0.00014 0.00000 -0.00038 -0.00037 1.89208 A24 1.86868 -0.00001 0.00000 -0.00016 -0.00017 1.86852 A25 1.88261 0.00017 0.00000 0.00069 0.00074 1.88335 A26 2.18145 -0.00009 0.00000 0.00025 0.00022 2.18167 A27 2.21912 -0.00008 0.00000 -0.00093 -0.00096 2.21817 A28 2.09630 0.00007 0.00000 0.00042 0.00041 2.09671 A29 2.08921 -0.00005 0.00000 -0.00037 -0.00037 2.08884 A30 2.09767 -0.00002 0.00000 -0.00005 -0.00004 2.09763 A31 2.09420 -0.00002 0.00000 -0.00029 -0.00033 2.09388 A32 2.09451 0.00001 0.00000 0.00013 0.00014 2.09465 A33 2.09446 0.00001 0.00000 0.00018 0.00019 2.09466 A34 2.09653 0.00001 0.00000 0.00039 0.00039 2.09691 A35 2.09759 0.00000 0.00000 0.00005 0.00006 2.09764 A36 2.08907 -0.00002 0.00000 -0.00044 -0.00044 2.08863 A37 2.08671 -0.00003 0.00000 -0.00032 -0.00028 2.08643 A38 2.09001 0.00002 0.00000 0.00074 0.00072 2.09074 A39 2.10643 0.00001 0.00000 -0.00042 -0.00044 2.10600 D1 3.12466 0.00027 0.00000 0.02171 0.02171 -3.13681 D2 0.01046 -0.00030 0.00000 -0.02110 -0.02110 -0.01063 D3 -0.01288 0.00033 0.00000 0.02676 0.02676 0.01389 D4 -3.12708 -0.00024 0.00000 -0.01605 -0.01605 3.14006 D5 -0.00022 0.00012 0.00000 0.00980 0.00980 0.00958 D6 3.14123 0.00010 0.00000 0.00649 0.00649 -3.13546 D7 3.13728 0.00006 0.00000 0.00471 0.00471 -3.14120 D8 -0.00445 0.00004 0.00000 0.00140 0.00140 -0.00306 D9 -1.25664 0.00013 0.00000 0.00000 -0.00000 -1.25664 D10 1.88210 0.00027 0.00000 0.05550 0.05552 1.93761 D11 1.85782 0.00069 0.00000 0.04241 0.04240 1.90022 D12 -1.28663 0.00084 0.00000 0.09790 0.09792 -1.18871 D13 -0.01504 0.00027 0.00000 0.01941 0.01941 0.00437 D14 3.13367 0.00027 0.00000 0.01902 0.01902 -3.13050 D15 -3.12923 -0.00030 0.00000 -0.02343 -0.02342 3.13053 D16 0.01948 -0.00030 0.00000 -0.02382 -0.02381 -0.00433 D17 -0.00317 0.00004 0.00000 0.03122 0.03121 0.02804 D18 3.13913 0.00004 0.00000 0.02835 0.02833 -3.11573 D19 3.14102 -0.00009 0.00000 -0.01927 -0.01924 3.12178 D20 0.00013 -0.00009 0.00000 -0.02214 -0.02212 -0.02199 D21 -3.13552 -0.00004 0.00000 -0.02722 -0.02721 3.12046 D22 0.00868 -0.00002 0.00000 -0.02955 -0.02954 -0.02086 D23 0.00347 0.00009 0.00000 0.02329 0.02327 0.02674 D24 -3.13551 0.00011 0.00000 0.02096 0.02094 -3.11457 D25 -0.00361 0.00005 0.00000 0.01150 0.01150 0.00789 D26 2.13130 -0.00016 0.00000 0.00577 0.00577 2.13707 D27 -2.12829 -0.00017 0.00000 0.00566 0.00567 -2.12262 D28 3.13870 0.00005 0.00000 0.00854 0.00854 -3.13594 D29 -1.00957 -0.00016 0.00000 0.00282 0.00281 -1.00676 D30 1.01402 -0.00017 0.00000 0.00271 0.00271 1.01674 D31 0.00545 -0.00000 0.00000 0.00174 0.00173 0.00718 D32 2.07937 0.00005 0.00000 -0.00045 -0.00045 2.07892 D33 -2.06191 0.00005 0.00000 -0.00048 -0.00048 -2.06239 D34 -2.06675 -0.00005 0.00000 0.00450 0.00451 -2.06224 D35 0.00718 -0.00000 0.00000 0.00232 0.00232 0.00950 D36 2.14908 -0.00000 0.00000 0.00229 0.00230 2.15137 D37 2.07450 -0.00004 0.00000 0.00452 0.00452 2.07903 D38 -2.13475 0.00001 0.00000 0.00234 0.00233 -2.13242 D39 0.00715 0.00001 0.00000 0.00231 0.00231 0.00946 D40 -0.00552 -0.00005 0.00000 -0.01441 -0.01441 -0.01993 D41 3.13340 -0.00007 0.00000 -0.01201 -0.01202 3.12138 D42 -2.14173 0.00019 0.00000 -0.00900 -0.00899 -2.15072 D43 0.99718 0.00017 0.00000 -0.00660 -0.00660 0.99058 D44 2.11794 0.00017 0.00000 -0.00882 -0.00883 2.10911 D45 -1.02634 0.00015 0.00000 -0.00642 -0.00643 -1.03277 D46 -0.00532 0.00008 0.00000 0.00298 0.00298 -0.00234 D47 3.14012 -0.00003 0.00000 -0.00223 -0.00223 3.13789 D48 3.13641 0.00010 0.00000 0.00630 0.00630 -3.14047 D49 -0.00134 -0.00001 0.00000 0.00109 0.00109 -0.00024 D50 0.00070 -0.00011 0.00000 -0.00468 -0.00468 -0.00398 D51 -3.13810 -0.00011 0.00000 -0.00699 -0.00699 3.13809 D52 3.13845 0.00000 0.00000 0.00053 0.00053 3.13898 D53 -0.00035 0.00000 0.00000 -0.00178 -0.00178 -0.00213 D54 0.00940 -0.00007 0.00000 -0.00643 -0.00643 0.00298 D55 -3.13938 -0.00007 0.00000 -0.00603 -0.00603 3.13778 D56 -3.13497 -0.00007 0.00000 -0.00413 -0.00412 -3.13909 D57 -0.00057 -0.00007 0.00000 -0.00373 -0.00373 -0.00429 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.110737 0.001800 NO RMS Displacement 0.033740 0.001200 NO Predicted change in Energy=-9.984417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081959 -0.745760 1.878454 2 6 0 -0.006511 -0.003750 1.405058 3 7 0 1.235765 -0.021512 2.118936 4 6 0 1.424462 0.617130 3.353582 5 8 0 0.573296 1.218137 3.956771 6 6 0 2.871630 0.406676 3.773069 7 6 0 3.508196 -0.412214 2.646407 8 6 0 2.400982 -0.626630 1.625221 9 8 0 2.485159 -1.207850 0.574196 10 1 0 4.339675 0.093722 2.153981 11 1 0 3.873276 -1.388372 2.968779 12 1 0 3.333858 1.384101 3.917504 13 1 0 2.881904 -0.098254 4.739995 14 6 0 -2.284197 -0.731746 1.181524 15 6 0 -2.404704 0.011519 0.011936 16 6 0 -1.320940 0.744775 -0.460230 17 6 0 -0.118695 0.740440 0.236606 18 1 0 0.731111 1.305167 -0.125054 19 1 0 -1.409903 1.322147 -1.372286 20 1 0 -3.341710 0.018331 -0.531666 21 1 0 -3.125454 -1.304757 1.551740 22 1 0 -0.978038 -1.321299 2.789395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389701 0.000000 3 N 2.440125 1.432895 0.000000 4 C 3.211794 2.495981 1.402790 0.000000 5 O 3.303961 2.887979 2.313704 1.203963 0.000000 6 C 4.533050 3.749616 2.365492 1.521366 2.444290 7 C 4.665890 3.749795 2.365337 2.429320 3.603989 8 C 3.494166 2.496492 1.402731 2.342598 3.489946 9 O 3.826088 2.889396 2.314002 3.490074 4.580659 10 H 5.493156 4.411318 3.106247 3.195539 4.324346 11 H 5.114305 4.406263 3.089823 3.188542 4.319708 12 H 5.309752 4.404155 3.100417 2.133552 2.765825 13 H 4.931520 4.412898 3.096063 2.134959 2.770558 14 C 1.389706 2.401624 3.711240 4.504604 4.435009 15 C 2.409775 2.773509 4.206371 5.118191 5.087842 16 C 2.783568 2.401523 3.711608 4.700925 4.829296 17 C 2.415022 1.389851 2.440963 3.480242 3.814010 18 H 3.392281 2.144433 2.655230 3.613176 4.085802 19 H 3.866665 3.382477 4.581879 5.555583 5.687068 20 H 3.391015 3.856804 5.289665 6.178196 6.075596 21 H 2.143617 3.382594 4.581338 5.257568 5.082314 22 H 1.082525 2.143872 2.653277 3.138123 3.196582 6 7 8 9 10 6 C 0.000000 7 C 1.531393 0.000000 8 C 2.429502 1.521420 0.000000 9 O 3.604003 2.444115 1.203975 0.000000 10 H 2.207837 1.090785 2.134719 2.762071 0.000000 11 H 2.207345 1.090913 2.133788 2.773713 1.754431 12 H 1.090814 2.207448 3.188708 4.314650 2.405569 13 H 1.090873 2.207696 3.195666 4.329259 2.974797 14 C 5.881722 5.983294 4.707316 4.831385 6.745573 15 C 6.491685 6.487094 5.109260 5.070874 7.076848 16 C 5.967644 5.857506 4.481357 4.401042 6.269014 17 C 4.643276 4.504453 3.185264 3.269535 4.896084 18 H 4.537011 4.282826 3.095767 3.143388 4.436591 19 H 6.756056 6.583738 5.225478 5.035989 6.855745 20 H 7.568827 7.563513 6.168196 6.056307 8.137694 21 H 6.620296 6.782349 5.568371 5.695961 7.618832 22 H 4.332834 4.579648 3.640830 4.112628 5.539324 11 12 13 14 15 11 H 0.000000 12 H 2.979540 0.000000 13 H 2.405084 1.754459 0.000000 14 C 6.445147 6.597343 6.304968 0.000000 15 C 7.079241 7.075913 7.093293 1.391007 0.000000 16 C 6.579385 6.421872 6.739208 2.409012 1.391097 17 C 5.285116 5.087576 5.476085 2.783811 2.409905 18 H 5.167220 4.808617 5.501291 3.866297 3.394942 19 H 7.355525 7.105560 7.602442 3.391875 2.150220 20 H 8.141741 8.137791 8.157044 2.148481 1.083295 21 H 7.141234 7.385764 6.907168 1.083104 2.150130 22 H 4.855092 5.213853 4.494421 2.153805 3.395005 16 17 18 19 20 16 C 0.000000 17 C 1.389601 0.000000 18 H 2.153438 1.082537 0.000000 19 H 1.083106 2.143393 2.477866 0.000000 20 H 2.148566 3.391092 4.290589 2.477590 0.000000 21 H 3.391884 3.866912 4.949388 4.288784 2.477480 22 H 3.866046 3.392045 4.279431 4.949132 4.290805 21 22 21 H 0.000000 22 H 2.478601 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6195068 0.5877482 0.4952829 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.0232186758 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.006228 0.025400 0.009062 Rot= 0.999987 -0.004509 -0.000248 -0.002225 Ang= -0.58 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893039051 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329971 0.000704051 0.000532972 2 6 0.000351662 -0.001513989 -0.000542074 3 7 0.000216404 0.001628859 -0.000523377 4 6 -0.000269210 -0.000795577 0.000505626 5 8 0.000032837 -0.000014347 0.000003409 6 6 0.000007773 -0.000004357 0.000008092 7 6 0.000014565 -0.000013958 0.000007628 8 6 0.000021250 -0.000017310 0.000015394 9 8 0.000028288 -0.000017693 0.000027649 10 1 -0.000002994 0.000004516 -0.000005178 11 1 -0.000007093 0.000004293 0.000001719 12 1 -0.000003996 0.000001695 -0.000009336 13 1 -0.000005213 -0.000000444 -0.000001904 14 6 0.000018677 -0.000013878 0.000018222 15 6 -0.000021927 0.000005038 -0.000032320 16 6 -0.000012722 -0.000001513 0.000017889 17 6 0.000017694 0.000051240 -0.000012623 18 1 -0.000044928 -0.000015081 -0.000008417 19 1 -0.000004219 0.000003427 -0.000001316 20 1 0.000001252 0.000002763 -0.000003702 21 1 -0.000002451 -0.000002060 0.000005776 22 1 -0.000005677 0.000004324 -0.000004128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628859 RMS 0.000338151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873354 RMS 0.000126989 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 49 out of 61 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= -9.34D-05 DEPred=-9.98D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.8719D+00 4.7334D-01 Trust test= 9.36D-01 RLast= 1.58D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00465 0.00884 0.01797 0.01853 Eigenvalues --- 0.01868 0.02139 0.02214 0.02264 0.02295 Eigenvalues --- 0.02683 0.02764 0.02841 0.03513 0.03618 Eigenvalues --- 0.04755 0.04929 0.05125 0.07481 0.08537 Eigenvalues --- 0.08973 0.10358 0.12632 0.14214 0.14869 Eigenvalues --- 0.15397 0.15955 0.18751 0.19823 0.20960 Eigenvalues --- 0.21589 0.22063 0.22582 0.24655 0.25356 Eigenvalues --- 0.26672 0.28197 0.29221 0.30944 0.34487 Eigenvalues --- 0.34549 0.34678 0.34767 0.34934 0.35575 Eigenvalues --- 0.35619 0.35735 0.35908 0.36190 0.39353 Eigenvalues --- 0.42660 0.43092 0.44897 0.46469 0.46918 Eigenvalues --- 0.49239 0.52693 0.92300 0.976911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.48878828D-07 EMin= 6.37942500D-04 Quartic linear search produced a step of -0.04785. Iteration 1 RMS(Cart)= 0.00246148 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62616 0.00006 -0.00001 0.00018 0.00017 2.62633 R2 2.62616 -0.00001 0.00000 -0.00006 -0.00006 2.62611 R3 2.04568 -0.00001 0.00002 -0.00004 -0.00002 2.04566 R4 2.70778 0.00003 0.00006 -0.00005 0.00000 2.70778 R5 2.62644 0.00005 -0.00002 0.00006 0.00004 2.62648 R6 2.65089 0.00006 -0.00003 0.00022 0.00019 2.65108 R7 2.65078 0.00006 -0.00004 0.00009 0.00005 2.65082 R8 2.27516 -0.00003 0.00000 -0.00004 -0.00003 2.27513 R9 2.87497 -0.00001 0.00002 -0.00007 -0.00004 2.87492 R10 2.89391 -0.00002 0.00003 -0.00008 -0.00005 2.89387 R11 2.06134 -0.00000 0.00001 -0.00000 0.00000 2.06134 R12 2.06145 -0.00000 0.00000 -0.00002 -0.00002 2.06143 R13 2.87507 0.00000 0.00002 0.00001 0.00004 2.87511 R14 2.06129 0.00000 0.00000 -0.00000 -0.00000 2.06128 R15 2.06153 -0.00001 -0.00000 -0.00003 -0.00003 2.06150 R16 2.27518 -0.00001 -0.00000 -0.00000 -0.00000 2.27518 R17 2.62862 0.00002 0.00000 0.00006 0.00007 2.62869 R18 2.04677 0.00000 0.00001 0.00001 0.00001 2.04678 R19 2.62879 0.00000 0.00000 -0.00004 -0.00004 2.62875 R20 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R21 2.62597 0.00002 0.00001 0.00006 0.00007 2.62604 R22 2.04677 0.00000 0.00000 0.00001 0.00002 2.04679 R23 2.04570 -0.00004 0.00002 -0.00010 -0.00008 2.04562 A1 2.08663 0.00002 0.00002 0.00006 0.00007 2.08670 A2 2.09005 -0.00000 -0.00003 0.00002 -0.00001 2.09004 A3 2.10647 -0.00001 0.00001 -0.00008 -0.00006 2.10640 A4 2.08816 -0.00007 -0.00000 -0.00014 -0.00013 2.08803 A5 2.10576 -0.00003 -0.00001 -0.00013 -0.00012 2.10564 A6 2.08916 0.00010 0.00000 0.00026 0.00027 2.08943 A7 2.15252 -0.00000 -0.00001 -0.00023 -0.00022 2.15230 A8 2.15336 0.00007 -0.00002 0.00055 0.00054 2.15390 A9 1.97625 -0.00005 0.00008 -0.00022 -0.00013 1.97612 A10 2.18110 0.00001 0.00000 -0.00002 -0.00002 2.18108 A11 1.88353 0.00002 -0.00004 0.00013 0.00009 1.88361 A12 2.21856 -0.00003 0.00004 -0.00011 -0.00007 2.21849 A13 1.84058 0.00001 0.00000 -0.00000 0.00000 1.84058 A14 1.89192 -0.00001 0.00000 -0.00009 -0.00009 1.89184 A15 1.89377 -0.00000 -0.00000 -0.00002 -0.00002 1.89375 A16 1.98278 0.00004 0.00023 -0.00031 -0.00008 1.98269 A17 1.98307 -0.00005 -0.00024 0.00034 0.00011 1.98318 A18 1.86857 0.00000 0.00000 0.00007 0.00007 1.86865 A19 1.84073 0.00001 0.00000 0.00001 0.00002 1.84074 A20 1.98337 0.00004 0.00023 -0.00020 0.00002 1.98339 A21 1.98252 -0.00005 -0.00024 0.00020 -0.00004 1.98248 A22 1.89347 -0.00001 -0.00002 0.00000 -0.00002 1.89345 A23 1.89208 0.00000 0.00002 -0.00012 -0.00010 1.89198 A24 1.86852 0.00001 0.00001 0.00010 0.00010 1.86862 A25 1.88335 0.00002 -0.00004 0.00012 0.00008 1.88343 A26 2.18167 0.00003 -0.00001 0.00013 0.00012 2.18179 A27 2.21817 -0.00005 0.00005 -0.00025 -0.00020 2.21797 A28 2.09671 0.00001 -0.00002 0.00006 0.00004 2.09675 A29 2.08884 -0.00001 0.00002 -0.00008 -0.00007 2.08878 A30 2.09763 0.00000 0.00000 0.00002 0.00002 2.09765 A31 2.09388 -0.00001 0.00002 -0.00011 -0.00010 2.09378 A32 2.09465 0.00001 -0.00001 0.00008 0.00007 2.09472 A33 2.09466 0.00000 -0.00001 0.00004 0.00003 2.09468 A34 2.09691 0.00002 -0.00002 0.00012 0.00010 2.09702 A35 2.09764 -0.00002 -0.00000 -0.00002 -0.00003 2.09762 A36 2.08863 -0.00001 0.00002 -0.00010 -0.00008 2.08855 A37 2.08643 -0.00001 0.00001 -0.00001 0.00001 2.08644 A38 2.09074 0.00003 -0.00003 0.00017 0.00013 2.09087 A39 2.10600 -0.00002 0.00002 -0.00016 -0.00014 2.10586 D1 -3.13681 -0.00018 -0.00104 0.00036 -0.00068 -3.13749 D2 -0.01063 0.00016 0.00101 -0.00035 0.00066 -0.00997 D3 0.01389 -0.00020 -0.00128 0.00042 -0.00086 0.01303 D4 3.14006 0.00014 0.00077 -0.00028 0.00049 3.14055 D5 0.00958 -0.00007 -0.00047 0.00002 -0.00045 0.00913 D6 -3.13546 -0.00004 -0.00031 0.00011 -0.00020 -3.13566 D7 -3.14120 -0.00004 -0.00023 -0.00004 -0.00027 -3.14147 D8 -0.00306 -0.00002 -0.00007 0.00005 -0.00002 -0.00308 D9 -1.25664 0.00087 0.00000 0.00000 0.00000 -1.25664 D10 1.93761 0.00049 -0.00266 -0.00239 -0.00505 1.93257 D11 1.90022 0.00054 -0.00203 0.00070 -0.00133 1.89890 D12 -1.18871 0.00015 -0.00469 -0.00169 -0.00637 -1.19508 D13 0.00437 -0.00016 -0.00093 0.00051 -0.00042 0.00394 D14 -3.13050 -0.00014 -0.00091 0.00041 -0.00050 -3.13100 D15 3.13053 0.00018 0.00112 -0.00020 0.00092 3.13145 D16 -0.00433 0.00020 0.00114 -0.00030 0.00084 -0.00349 D17 0.02804 -0.00022 -0.00149 -0.00068 -0.00217 0.02587 D18 -3.11573 -0.00020 -0.00136 -0.00064 -0.00200 -3.11773 D19 3.12178 0.00013 0.00092 0.00151 0.00243 3.12421 D20 -0.02199 0.00015 0.00106 0.00155 0.00261 -0.01938 D21 3.12046 0.00020 0.00130 0.00096 0.00226 3.12272 D22 -0.02086 0.00021 0.00141 0.00063 0.00204 -0.01882 D23 0.02674 -0.00015 -0.00111 -0.00121 -0.00232 0.02442 D24 -3.11457 -0.00014 -0.00100 -0.00154 -0.00254 -3.11712 D25 0.00789 -0.00009 -0.00055 -0.00122 -0.00177 0.00612 D26 2.13707 -0.00004 -0.00028 -0.00163 -0.00191 2.13516 D27 -2.12262 -0.00004 -0.00027 -0.00161 -0.00188 -2.12450 D28 -3.13594 -0.00007 -0.00041 -0.00118 -0.00159 -3.13753 D29 -1.00676 -0.00002 -0.00013 -0.00160 -0.00173 -1.00849 D30 1.01674 -0.00002 -0.00013 -0.00158 -0.00171 1.01503 D31 0.00718 0.00000 -0.00008 0.00051 0.00043 0.00761 D32 2.07892 0.00002 0.00002 0.00041 0.00044 2.07936 D33 -2.06239 0.00002 0.00002 0.00054 0.00056 -2.06182 D34 -2.06224 -0.00002 -0.00022 0.00080 0.00058 -2.06166 D35 0.00950 0.00000 -0.00011 0.00070 0.00059 0.01009 D36 2.15137 0.00000 -0.00011 0.00083 0.00072 2.15209 D37 2.07903 -0.00002 -0.00022 0.00068 0.00046 2.07949 D38 -2.13242 -0.00000 -0.00011 0.00058 0.00047 -2.13195 D39 0.00946 -0.00000 -0.00011 0.00071 0.00060 0.01005 D40 -0.01993 0.00008 0.00069 0.00035 0.00104 -0.01889 D41 3.12138 0.00007 0.00058 0.00070 0.00127 3.12265 D42 -2.15072 0.00003 0.00043 0.00058 0.00101 -2.14971 D43 0.99058 0.00002 0.00032 0.00093 0.00124 0.99183 D44 2.10911 0.00003 0.00042 0.00053 0.00095 2.11007 D45 -1.03277 0.00002 0.00031 0.00088 0.00118 -1.03158 D46 -0.00234 -0.00003 -0.00014 0.00014 -0.00000 -0.00234 D47 3.13789 0.00001 0.00011 0.00006 0.00016 3.13805 D48 -3.14047 -0.00006 -0.00030 0.00005 -0.00025 -3.14072 D49 -0.00024 -0.00001 -0.00005 -0.00003 -0.00008 -0.00033 D50 -0.00398 0.00004 0.00022 0.00002 0.00025 -0.00373 D51 3.13809 0.00005 0.00033 -0.00008 0.00026 3.13835 D52 3.13898 -0.00001 -0.00003 0.00010 0.00008 3.13906 D53 -0.00213 0.00001 0.00009 0.00001 0.00009 -0.00204 D54 0.00298 0.00006 0.00031 -0.00034 -0.00004 0.00294 D55 3.13778 0.00004 0.00029 -0.00024 0.00005 3.13782 D56 -3.13909 0.00004 0.00020 -0.00025 -0.00005 -3.13914 D57 -0.00429 0.00002 0.00018 -0.00014 0.00004 -0.00426 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008218 0.001800 NO RMS Displacement 0.002461 0.001200 NO Predicted change in Energy=-4.803911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080135 -0.746656 1.876987 2 6 0 -0.005656 -0.003124 1.403510 3 7 0 1.236809 -0.019834 2.117089 4 6 0 1.424805 0.618589 3.352070 5 8 0 0.573490 1.220105 3.954503 6 6 0 2.871454 0.407371 3.772875 7 6 0 3.507978 -0.413901 2.647958 8 6 0 2.401426 -0.628314 1.626025 9 8 0 2.485753 -1.212199 0.576493 10 1 0 4.340574 0.090243 2.155582 11 1 0 3.871353 -1.390116 2.972030 12 1 0 3.334507 1.384610 3.915928 13 1 0 2.880538 -0.095939 4.740646 14 6 0 -2.282889 -0.733190 1.180999 15 6 0 -2.405244 0.011464 0.012445 16 6 0 -1.322706 0.746627 -0.459508 17 6 0 -0.119781 0.742650 0.236230 18 1 0 0.728905 1.308964 -0.125449 19 1 0 -1.413107 1.325293 -1.370611 20 1 0 -3.342701 0.017991 -0.530377 21 1 0 -3.123207 -1.307551 1.551278 22 1 0 -0.974965 -1.323082 2.787214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389793 0.000000 3 N 2.440113 1.432897 0.000000 4 C 3.211617 2.495923 1.402891 0.000000 5 O 3.304345 2.887778 2.313770 1.203946 0.000000 6 C 4.532243 3.749688 2.365628 1.521343 2.444211 7 C 4.664323 3.750069 2.365443 2.429284 3.603922 8 C 3.492600 2.496882 1.402756 2.342602 3.489959 9 O 3.824078 2.890145 2.314094 3.490160 4.580808 10 H 5.492003 4.411807 3.105954 3.195691 4.324769 11 H 5.111790 4.406268 3.090214 3.188248 4.319075 12 H 5.309297 4.403946 3.099778 2.133468 2.766182 13 H 4.930609 4.413072 3.096884 2.134913 2.769921 14 C 1.389676 2.401728 3.711256 4.504204 4.434702 15 C 2.409809 2.773679 4.206549 5.117711 5.086599 16 C 2.783513 2.401579 3.711796 4.700355 4.827342 17 C 2.415036 1.389873 2.441178 3.479884 3.812367 18 H 3.392338 2.144499 2.655682 3.613036 4.083878 19 H 3.866618 3.382508 4.582082 5.554898 5.684582 20 H 3.391061 3.856972 5.289841 6.177639 6.074189 21 H 2.143556 3.382674 4.581277 5.257117 5.082332 22 H 1.082515 2.143941 2.653199 3.138159 3.198136 6 7 8 9 10 6 C 0.000000 7 C 1.531368 0.000000 8 C 2.429514 1.521440 0.000000 9 O 3.603974 2.444012 1.203972 0.000000 10 H 2.207832 1.090785 2.134725 2.762288 0.000000 11 H 2.207286 1.090899 2.133720 2.773110 1.754486 12 H 1.090816 2.207370 3.188442 4.314583 2.405489 13 H 1.090864 2.207742 3.195910 4.329210 2.974714 14 C 5.880983 5.982313 4.706576 4.830614 6.745229 15 C 6.491619 6.487917 5.110482 5.073199 7.078509 16 C 5.968177 5.859922 4.484314 4.406207 6.272342 17 C 4.644110 4.507182 3.188661 3.275061 4.899420 18 H 4.538757 4.287575 3.101295 3.152063 4.442131 19 H 6.756885 6.587168 5.229442 5.042934 6.860337 20 H 7.568706 7.564400 6.169503 6.058829 8.139552 21 H 6.619094 6.780408 5.566733 5.693833 7.617548 22 H 4.331389 4.576328 3.637455 4.108059 5.536370 11 12 13 14 15 11 H 0.000000 12 H 2.979640 0.000000 13 H 2.405122 1.754501 0.000000 14 C 6.443139 6.596973 6.303821 0.000000 15 C 7.079494 7.075835 7.092736 1.391042 0.000000 16 C 6.581746 6.421923 6.739346 2.408956 1.391075 17 C 5.287953 5.087671 5.476761 2.783834 2.409990 18 H 5.172465 4.809118 5.502923 3.866278 3.394910 19 H 7.359178 7.105692 7.602812 3.391841 2.150192 20 H 8.142002 8.137713 8.156308 2.148553 1.083293 21 H 7.137872 7.385213 6.905434 1.083112 2.150182 22 H 4.850304 5.213170 4.492959 2.153733 3.395004 16 17 18 19 20 16 C 0.000000 17 C 1.389639 0.000000 18 H 2.153353 1.082494 0.000000 19 H 1.083114 2.143386 2.477683 0.000000 20 H 2.148560 3.391169 4.290519 2.477572 0.000000 21 H 3.391859 3.866942 4.949377 4.288793 2.477605 22 H 3.865982 3.392065 4.279538 4.949077 4.290811 21 22 21 H 0.000000 22 H 2.478451 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6194633 0.5874987 0.4953474 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.9896363188 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000512 -0.001391 -0.000493 Rot= 1.000000 0.000259 0.000026 0.000149 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893039519 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264979 0.000704283 0.000483699 2 6 0.000273124 -0.001446052 -0.000524963 3 7 0.000258064 0.001538634 -0.000401779 4 6 -0.000268833 -0.000763623 0.000434049 5 8 0.000014730 -0.000006817 0.000006610 6 6 0.000001161 -0.000008685 -0.000000001 7 6 -0.000008890 0.000001814 0.000001658 8 6 0.000010410 -0.000015704 -0.000018604 9 8 -0.000005889 0.000006030 0.000010197 10 1 0.000000968 -0.000000390 -0.000001535 11 1 0.000001064 0.000000169 -0.000000382 12 1 -0.000001145 0.000003734 -0.000000670 13 1 0.000001543 0.000000901 -0.000000980 14 6 -0.000005779 -0.000006223 0.000007525 15 6 -0.000000238 -0.000000284 0.000002162 16 6 0.000003232 -0.000001484 -0.000005878 17 6 0.000002980 -0.000005804 0.000009809 18 1 -0.000005727 -0.000000518 -0.000002228 19 1 -0.000003832 -0.000000998 0.000000247 20 1 0.000000829 0.000001096 -0.000000886 21 1 -0.000001473 -0.000000288 -0.000000850 22 1 -0.000001320 0.000000209 0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538634 RMS 0.000318196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840984 RMS 0.000120625 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 49 out of 61 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= -4.68D-07 DEPred=-4.80D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.20D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00466 0.00891 0.01800 0.01851 Eigenvalues --- 0.01875 0.02139 0.02215 0.02264 0.02294 Eigenvalues --- 0.02687 0.02767 0.02841 0.03511 0.03619 Eigenvalues --- 0.04757 0.04933 0.05122 0.07482 0.08537 Eigenvalues --- 0.08979 0.10359 0.12672 0.14232 0.14833 Eigenvalues --- 0.15462 0.15953 0.19049 0.19835 0.20933 Eigenvalues --- 0.21602 0.22163 0.22592 0.24649 0.25356 Eigenvalues --- 0.26465 0.28169 0.29072 0.30921 0.34489 Eigenvalues --- 0.34547 0.34679 0.34765 0.34936 0.35575 Eigenvalues --- 0.35619 0.35736 0.35908 0.36164 0.39239 Eigenvalues --- 0.42688 0.43092 0.44625 0.46569 0.46935 Eigenvalues --- 0.49018 0.52924 0.92295 0.976271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.56955213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01636 -0.01636 Iteration 1 RMS(Cart)= 0.00012438 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62633 0.00000 0.00000 0.00001 0.00001 2.62634 R2 2.62611 0.00000 -0.00000 0.00000 0.00000 2.62611 R3 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R4 2.70778 0.00001 0.00000 0.00002 0.00002 2.70780 R5 2.62648 -0.00001 0.00000 -0.00001 -0.00001 2.62647 R6 2.65108 0.00000 0.00000 -0.00003 -0.00003 2.65105 R7 2.65082 0.00000 0.00000 0.00005 0.00005 2.65088 R8 2.27513 -0.00001 -0.00000 -0.00001 -0.00001 2.27512 R9 2.87492 0.00000 -0.00000 0.00001 0.00001 2.87494 R10 2.89387 -0.00000 -0.00000 -0.00001 -0.00001 2.89386 R11 2.06134 0.00000 0.00000 0.00001 0.00001 2.06135 R12 2.06143 -0.00000 -0.00000 -0.00001 -0.00001 2.06143 R13 2.87511 -0.00001 0.00000 -0.00003 -0.00003 2.87508 R14 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06129 R15 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 R16 2.27518 -0.00001 -0.00000 -0.00002 -0.00002 2.27516 R17 2.62869 0.00000 0.00000 -0.00001 -0.00001 2.62868 R18 2.04678 0.00000 0.00000 0.00000 0.00000 2.04679 R19 2.62875 0.00000 -0.00000 0.00002 0.00001 2.62877 R20 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R21 2.62604 0.00000 0.00000 -0.00000 -0.00000 2.62603 R22 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R23 2.04562 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 A1 2.08670 0.00001 0.00000 0.00003 0.00003 2.08673 A2 2.09004 -0.00000 -0.00000 -0.00002 -0.00002 2.09003 A3 2.10640 -0.00000 -0.00000 -0.00001 -0.00001 2.10639 A4 2.08803 -0.00002 -0.00000 -0.00003 -0.00003 2.08800 A5 2.10564 0.00000 -0.00000 -0.00000 -0.00000 2.10563 A6 2.08943 0.00002 0.00000 0.00003 0.00003 2.08947 A7 2.15230 0.00004 -0.00000 0.00012 0.00012 2.15242 A8 2.15390 -0.00004 0.00001 -0.00012 -0.00011 2.15379 A9 1.97612 0.00001 -0.00000 -0.00000 -0.00000 1.97611 A10 2.18108 0.00002 -0.00000 0.00004 0.00004 2.18112 A11 1.88361 -0.00001 0.00000 -0.00000 -0.00000 1.88361 A12 2.21849 -0.00001 -0.00000 -0.00004 -0.00004 2.21845 A13 1.84058 0.00000 0.00000 0.00001 0.00001 1.84059 A14 1.89184 -0.00001 -0.00000 -0.00004 -0.00004 1.89180 A15 1.89375 0.00000 -0.00000 0.00001 0.00001 1.89376 A16 1.98269 0.00004 -0.00000 -0.00000 -0.00001 1.98269 A17 1.98318 -0.00004 0.00000 -0.00000 -0.00000 1.98318 A18 1.86865 0.00000 0.00000 0.00002 0.00002 1.86867 A19 1.84074 0.00000 0.00000 -0.00000 0.00000 1.84074 A20 1.98339 0.00004 0.00000 0.00000 0.00000 1.98339 A21 1.98248 -0.00004 -0.00000 -0.00000 -0.00000 1.98248 A22 1.89345 -0.00000 -0.00000 -0.00000 -0.00000 1.89345 A23 1.89198 0.00000 -0.00000 0.00001 0.00001 1.89199 A24 1.86862 -0.00000 0.00000 -0.00001 -0.00001 1.86861 A25 1.88343 -0.00000 0.00000 -0.00000 -0.00000 1.88343 A26 2.18179 -0.00000 0.00000 -0.00001 -0.00001 2.18178 A27 2.21797 0.00001 -0.00000 0.00001 0.00001 2.21797 A28 2.09675 -0.00001 0.00000 -0.00003 -0.00003 2.09672 A29 2.08878 0.00001 -0.00000 0.00003 0.00003 2.08880 A30 2.09765 0.00000 0.00000 0.00001 0.00001 2.09766 A31 2.09378 0.00000 -0.00000 0.00001 0.00001 2.09379 A32 2.09472 0.00000 0.00000 0.00002 0.00002 2.09474 A33 2.09468 -0.00000 0.00000 -0.00003 -0.00003 2.09465 A34 2.09702 0.00000 0.00000 0.00001 0.00001 2.09703 A35 2.09762 -0.00000 -0.00000 -0.00004 -0.00005 2.09757 A36 2.08855 0.00000 -0.00000 0.00003 0.00003 2.08858 A37 2.08644 -0.00000 0.00000 -0.00001 -0.00001 2.08642 A38 2.09087 0.00001 0.00000 0.00002 0.00002 2.09089 A39 2.10586 -0.00000 -0.00000 -0.00000 -0.00001 2.10585 D1 -3.13749 -0.00016 -0.00001 0.00010 0.00009 -3.13740 D2 -0.00997 0.00015 0.00001 0.00001 0.00003 -0.00995 D3 0.01303 -0.00018 -0.00001 0.00013 0.00011 0.01314 D4 3.14055 0.00013 0.00001 0.00004 0.00005 3.14060 D5 0.00913 -0.00006 -0.00001 0.00001 0.00000 0.00914 D6 -3.13566 -0.00004 -0.00000 -0.00000 -0.00001 -3.13566 D7 -3.14147 -0.00004 -0.00000 -0.00002 -0.00002 -3.14149 D8 -0.00308 -0.00002 -0.00000 -0.00003 -0.00003 -0.00311 D9 -1.25664 0.00084 0.00000 0.00000 0.00000 -1.25664 D10 1.93257 0.00049 -0.00008 -0.00002 -0.00010 1.93247 D11 1.89890 0.00053 -0.00002 0.00009 0.00006 1.89896 D12 -1.19508 0.00019 -0.00010 0.00007 -0.00004 -1.19512 D13 0.00394 -0.00015 -0.00001 -0.00003 -0.00004 0.00391 D14 -3.13100 -0.00013 -0.00001 -0.00002 -0.00003 -3.13103 D15 3.13145 0.00016 0.00002 -0.00012 -0.00010 3.13135 D16 -0.00349 0.00018 0.00001 -0.00011 -0.00010 -0.00359 D17 0.02587 -0.00019 -0.00004 0.00005 0.00002 0.02588 D18 -3.11773 -0.00018 -0.00003 0.00001 -0.00002 -3.11775 D19 3.12421 0.00012 0.00004 0.00006 0.00010 3.12432 D20 -0.01938 0.00014 0.00004 0.00002 0.00006 -0.01932 D21 3.12272 0.00018 0.00004 0.00001 0.00005 3.12277 D22 -0.01882 0.00020 0.00003 0.00001 0.00005 -0.01877 D23 0.02442 -0.00014 -0.00004 -0.00001 -0.00005 0.02437 D24 -3.11712 -0.00012 -0.00004 -0.00001 -0.00005 -3.11717 D25 0.00612 -0.00008 -0.00003 -0.00002 -0.00005 0.00607 D26 2.13516 -0.00003 -0.00003 -0.00004 -0.00007 2.13508 D27 -2.12450 -0.00003 -0.00003 -0.00003 -0.00006 -2.12457 D28 -3.13753 -0.00006 -0.00003 -0.00007 -0.00009 -3.13762 D29 -1.00849 -0.00001 -0.00003 -0.00009 -0.00012 -1.00861 D30 1.01503 -0.00001 -0.00003 -0.00008 -0.00011 1.01492 D31 0.00761 -0.00000 0.00001 0.00002 0.00003 0.00764 D32 2.07936 0.00002 0.00001 0.00002 0.00002 2.07938 D33 -2.06182 0.00002 0.00001 0.00000 0.00001 -2.06181 D34 -2.06166 -0.00002 0.00001 0.00006 0.00007 -2.06159 D35 0.01009 0.00000 0.00001 0.00006 0.00007 0.01016 D36 2.15209 0.00000 0.00001 0.00004 0.00006 2.15215 D37 2.07949 -0.00002 0.00001 0.00004 0.00005 2.07953 D38 -2.13195 0.00000 0.00001 0.00004 0.00005 -2.13190 D39 0.01005 0.00000 0.00001 0.00002 0.00003 0.01009 D40 -0.01889 0.00008 0.00002 -0.00001 0.00001 -0.01887 D41 3.12265 0.00006 0.00002 -0.00001 0.00001 3.12266 D42 -2.14971 0.00003 0.00002 -0.00001 0.00001 -2.14970 D43 0.99183 0.00001 0.00002 -0.00001 0.00001 0.99184 D44 2.11007 0.00003 0.00002 -0.00000 0.00002 2.11008 D45 -1.03158 0.00001 0.00002 -0.00000 0.00002 -1.03157 D46 -0.00234 -0.00003 -0.00000 -0.00002 -0.00002 -0.00236 D47 3.13805 0.00001 0.00000 -0.00001 -0.00001 3.13804 D48 -3.14072 -0.00005 -0.00000 -0.00000 -0.00001 -3.14073 D49 -0.00033 -0.00001 -0.00000 0.00000 0.00000 -0.00033 D50 -0.00373 0.00003 0.00000 -0.00000 0.00000 -0.00373 D51 3.13835 0.00005 0.00000 0.00002 0.00002 3.13837 D52 3.13906 -0.00001 0.00000 -0.00001 -0.00001 3.13905 D53 -0.00204 0.00001 0.00000 0.00001 0.00001 -0.00203 D54 0.00294 0.00006 -0.00000 0.00002 0.00002 0.00296 D55 3.13782 0.00004 0.00000 0.00002 0.00002 3.13784 D56 -3.13914 0.00004 -0.00000 0.00001 0.00000 -3.13914 D57 -0.00426 0.00002 0.00000 -0.00000 -0.00000 -0.00426 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.047352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3898 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4329 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4029 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4028 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2039 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5213 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5314 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5214 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.204 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5593 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7507 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.6881 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6352 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6441 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7158 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3178 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4096 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.2233 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9668 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.9231 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.11 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4573 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3942 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.5037 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5999 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6276 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0656 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4668 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6401 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5877 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.487 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4024 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.064 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.9126 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.0073 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.0801 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.135 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.678 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1867 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9647 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0187 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0165 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1503 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1847 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.665 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5441 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.7981 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6568 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.765 -DE/DX = -0.0002 ! ! D2 D(14,1,2,17) -0.5713 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.7465 -DE/DX = -0.0002 ! ! D4 D(22,1,2,17) 179.9401 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.5233 -DE/DX = -0.0001 ! ! D6 D(2,1,14,21) -179.6599 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) -179.993 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.1762 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -72.0001 -DE/DX = 0.0008 ! ! D10 D(1,2,3,8) 110.7279 -DE/DX = 0.0005 ! ! D11 D(17,2,3,4) 108.7987 -DE/DX = 0.0005 ! ! D12 D(17,2,3,8) -68.4733 -DE/DX = 0.0002 ! ! D13 D(1,2,17,16) 0.226 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.3931 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.419 -DE/DX = 0.0002 ! ! D16 D(3,2,17,18) -0.2001 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) 1.482 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.6327 -DE/DX = -0.0002 ! ! D19 D(8,3,4,5) 179.0042 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -1.1105 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 178.9187 -DE/DX = 0.0002 ! ! D22 D(2,3,8,9) -1.0782 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.3991 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.5977 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.3508 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.3356 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.7252 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.7671 -DE/DX = -0.0001 ! ! D29 D(5,4,6,12) -57.7824 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.1569 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.4361 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.1385 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.1338 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.1244 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.578 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.3057 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.1458 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.1518 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.576 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -1.0821 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 178.9147 -DE/DX = 0.0001 ! ! D42 D(10,7,8,3) -123.1692 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 56.8276 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 120.8979 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -59.1053 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1343 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.797 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9501 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0188 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.2139 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.8143 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8548 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1171 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.1683 -DE/DX = 0.0001 ! ! D55 D(15,16,17,18) 179.7841 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.8596 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.2439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01666700 RMS(Int)= 0.00737548 Iteration 2 RMS(Cart)= 0.00016510 RMS(Int)= 0.00737485 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00737485 Iteration 1 RMS(Cart)= 0.00981576 RMS(Int)= 0.00435259 Iteration 2 RMS(Cart)= 0.00578715 RMS(Int)= 0.00485021 Iteration 3 RMS(Cart)= 0.00341338 RMS(Int)= 0.00552527 Iteration 4 RMS(Cart)= 0.00201378 RMS(Int)= 0.00601341 Iteration 5 RMS(Cart)= 0.00118825 RMS(Int)= 0.00632515 Iteration 6 RMS(Cart)= 0.00070119 RMS(Int)= 0.00651610 Iteration 7 RMS(Cart)= 0.00041380 RMS(Int)= 0.00663099 Iteration 8 RMS(Cart)= 0.00024421 RMS(Int)= 0.00669953 Iteration 9 RMS(Cart)= 0.00014412 RMS(Int)= 0.00674022 Iteration 10 RMS(Cart)= 0.00008506 RMS(Int)= 0.00676431 Iteration 11 RMS(Cart)= 0.00005020 RMS(Int)= 0.00677856 Iteration 12 RMS(Cart)= 0.00002963 RMS(Int)= 0.00678698 Iteration 13 RMS(Cart)= 0.00001749 RMS(Int)= 0.00679196 Iteration 14 RMS(Cart)= 0.00001032 RMS(Int)= 0.00679489 Iteration 15 RMS(Cart)= 0.00000609 RMS(Int)= 0.00679663 Iteration 16 RMS(Cart)= 0.00000359 RMS(Int)= 0.00679765 Iteration 17 RMS(Cart)= 0.00000212 RMS(Int)= 0.00679825 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00679861 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00679882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078930 -0.715623 1.892436 2 6 0 0.006050 -0.011845 1.383145 3 7 0 1.247854 -0.009734 2.098105 4 6 0 1.410750 0.585116 3.358161 5 8 0 0.542717 1.149964 3.972247 6 6 0 2.856697 0.384488 3.786677 7 6 0 3.516524 -0.394452 2.644967 8 6 0 2.423098 -0.596929 1.606576 9 8 0 2.524602 -1.155209 0.544668 10 1 0 4.347867 0.131316 2.173446 11 1 0 3.888387 -1.373886 2.949158 12 1 0 3.301010 1.364269 3.967401 13 1 0 2.865185 -0.151162 4.736995 14 6 0 -2.288372 -0.700524 1.208171 15 6 0 -2.409770 0.013072 0.020284 16 6 0 -1.320760 0.719078 -0.480540 17 6 0 -0.111006 0.713447 0.203267 18 1 0 0.741369 1.260764 -0.178516 19 1 0 -1.412106 1.278065 -1.403780 20 1 0 -3.352814 0.021803 -0.512749 21 1 0 -3.135345 -1.247576 1.603942 22 1 0 -0.975804 -1.264440 2.819852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389915 0.000000 3 N 2.440186 1.432917 0.000000 4 C 3.168403 2.496044 1.402898 0.000000 5 O 3.230444 2.888124 2.313985 1.204008 0.000000 6 C 4.504171 3.749699 2.365389 1.521395 2.444360 7 C 4.667724 3.749935 2.365148 2.429503 3.604223 8 C 3.515680 2.496872 1.402710 2.343103 3.490540 9 O 3.872359 2.890230 2.314166 3.490722 4.581484 10 H 5.499673 4.415479 3.104135 3.199397 4.330416 11 H 5.120959 4.402284 3.091539 3.184911 4.313936 12 H 5.274022 4.407815 3.097999 2.133386 2.766610 13 H 4.895526 4.409350 3.098305 2.135104 2.769770 14 C 1.389674 2.401930 3.711343 4.467530 4.368007 15 C 2.409789 2.773841 4.206670 5.105392 5.062382 16 C 2.783499 2.401664 3.711921 4.713249 4.846186 17 C 2.415038 1.389913 2.441291 3.505077 3.850079 18 H 3.392409 2.144531 2.655880 3.662329 4.156991 19 H 3.866632 3.382600 4.582250 5.578959 5.721836 20 H 3.391056 3.857138 5.289963 6.163831 6.046743 21 H 2.143606 3.382920 4.581363 5.206057 4.988507 22 H 1.082559 2.144099 2.653273 3.066965 3.076242 6 7 8 9 10 6 C 0.000000 7 C 1.531542 0.000000 8 C 2.429821 1.521457 0.000000 9 O 3.604383 2.444159 1.204005 0.000000 10 H 2.211379 1.090824 2.134577 2.762673 0.000000 11 H 2.204019 1.090919 2.133837 2.772959 1.754560 12 H 1.090892 2.210968 3.192260 4.320380 2.415442 13 H 1.090915 2.204543 3.192752 4.324316 2.974882 14 C 5.856422 5.987894 4.729419 4.879723 6.757469 15 C 6.485317 6.494304 5.122991 5.097831 7.093359 16 C 5.980990 5.865838 4.483794 4.398956 6.286688 17 C 4.664365 4.510910 3.179315 3.248824 4.909382 18 H 4.578781 4.291070 3.076653 3.088664 4.451316 19 H 6.779529 6.594017 5.223662 5.021448 6.876691 20 H 7.561392 7.571806 6.183489 6.086667 8.156478 21 H 6.582746 6.786672 5.596395 5.758958 7.630475 22 H 4.282730 4.579134 3.670169 4.176270 5.541430 11 12 13 14 15 11 H 0.000000 12 H 2.979819 0.000000 13 H 2.395486 1.754636 0.000000 14 C 6.452659 6.566423 6.270051 0.000000 15 C 7.082989 7.072373 7.078098 1.391054 0.000000 16 C 6.578643 6.446798 6.745526 2.409001 1.391118 17 C 5.281290 5.121926 5.491807 2.783894 2.410046 18 H 5.160179 4.873510 5.537723 3.866379 3.394986 19 H 7.353648 7.146361 7.618859 3.391894 2.150233 20 H 8.146641 8.133101 8.139609 2.148572 1.083298 21 H 7.152509 7.337189 6.857441 1.083174 2.150271 22 H 4.867140 5.149574 4.434863 2.153683 3.394978 16 17 18 19 20 16 C 0.000000 17 C 1.389651 0.000000 18 H 2.153374 1.082524 0.000000 19 H 1.083136 2.143422 2.477706 0.000000 20 H 2.148598 3.391220 4.290580 2.477596 0.000000 21 H 3.391978 3.867057 4.949530 4.288917 2.477700 22 H 3.865996 3.392112 4.279667 4.949117 4.290784 21 22 21 H 0.000000 22 H 2.478375 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191573 0.5909994 0.4928429 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1776405754 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005609 0.025781 -0.007510 Rot= 0.999980 -0.005274 0.000248 -0.003349 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893174515 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083199 -0.000420703 0.000027414 2 6 -0.000462708 0.001692413 0.001262265 3 7 -0.000449447 -0.000549155 -0.000760573 4 6 0.000024302 -0.000361990 0.000173148 5 8 0.000156542 -0.000103426 0.000131064 6 6 -0.000031402 -0.000125314 -0.000001298 7 6 -0.000036540 -0.000139543 0.000068632 8 6 0.000287408 0.000565393 0.000088761 9 8 -0.000017871 -0.000080091 0.000049287 10 1 -0.000043625 0.000221478 0.000246821 11 1 0.000092299 -0.000059619 -0.000293815 12 1 0.000186853 -0.000112545 -0.000230339 13 1 -0.000152303 0.000233056 0.000118433 14 6 0.000122594 -0.000039665 -0.000065704 15 6 -0.000110220 0.000141640 0.000041681 16 6 0.000056684 -0.000158747 -0.000010718 17 6 0.000413857 -0.000677310 -0.000732447 18 1 -0.000069824 -0.000104388 -0.000018542 19 1 0.000007690 0.000008649 0.000025842 20 1 0.000004852 -0.000019989 -0.000015311 21 1 0.000044260 0.000040103 0.000011416 22 1 -0.000106602 0.000049749 -0.000116017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692413 RMS 0.000354940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826106 RMS 0.000167516 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00467 0.00891 0.01801 0.01851 Eigenvalues --- 0.01875 0.02139 0.02215 0.02264 0.02294 Eigenvalues --- 0.02687 0.02767 0.02841 0.03511 0.03620 Eigenvalues --- 0.04760 0.04928 0.05124 0.07483 0.08539 Eigenvalues --- 0.08980 0.10360 0.12674 0.14232 0.14833 Eigenvalues --- 0.15460 0.15953 0.19032 0.19828 0.20935 Eigenvalues --- 0.21610 0.22156 0.22593 0.24643 0.25357 Eigenvalues --- 0.26464 0.28172 0.29054 0.30904 0.34486 Eigenvalues --- 0.34546 0.34679 0.34766 0.34934 0.35575 Eigenvalues --- 0.35619 0.35736 0.35908 0.36164 0.39238 Eigenvalues --- 0.42682 0.43090 0.44609 0.46557 0.46934 Eigenvalues --- 0.49015 0.52857 0.92295 0.976261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65808800D-04 EMin= 6.37708076D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02778516 RMS(Int)= 0.00026094 Iteration 2 RMS(Cart)= 0.00050379 RMS(Int)= 0.00005375 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005375 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000179 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62656 0.00008 0.00000 0.00036 0.00038 2.62694 R2 2.62610 -0.00005 0.00000 -0.00014 -0.00014 2.62596 R3 2.04574 -0.00014 0.00000 -0.00053 -0.00053 2.04521 R4 2.70782 -0.00019 0.00000 -0.00140 -0.00140 2.70642 R5 2.62656 0.00015 0.00000 0.00079 0.00081 2.62737 R6 2.65109 0.00019 0.00000 0.00118 0.00121 2.65231 R7 2.65074 0.00010 0.00000 0.00054 0.00057 2.65130 R8 2.27525 -0.00009 0.00000 0.00002 0.00002 2.27526 R9 2.87502 -0.00003 0.00000 -0.00069 -0.00070 2.87432 R10 2.89419 -0.00020 0.00000 -0.00082 -0.00085 2.89334 R11 2.06149 -0.00006 0.00000 -0.00018 -0.00018 2.06130 R12 2.06153 -0.00001 0.00000 -0.00003 -0.00003 2.06150 R13 2.87514 -0.00007 0.00000 -0.00027 -0.00028 2.87485 R14 2.06136 -0.00003 0.00000 -0.00009 -0.00009 2.06126 R15 2.06154 0.00000 0.00000 -0.00003 -0.00003 2.06150 R16 2.27524 -0.00001 0.00000 0.00016 0.00016 2.27540 R17 2.62871 0.00001 0.00000 0.00002 -0.00000 2.62871 R18 2.04690 -0.00005 0.00000 -0.00013 -0.00013 2.04677 R19 2.62883 -0.00003 0.00000 -0.00019 -0.00020 2.62863 R20 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R21 2.62606 -0.00005 0.00000 -0.00015 -0.00015 2.62591 R22 2.04683 -0.00002 0.00000 -0.00002 -0.00002 2.04681 R23 2.04567 -0.00010 0.00000 -0.00044 -0.00044 2.04523 A1 2.08684 -0.00008 0.00000 -0.00056 -0.00053 2.08631 A2 2.09006 0.00014 0.00000 0.00088 0.00087 2.09093 A3 2.10626 -0.00006 0.00000 -0.00035 -0.00037 2.10590 A4 2.08796 0.00011 0.00000 0.00083 0.00059 2.08855 A5 2.10544 0.00000 0.00000 0.00008 -0.00009 2.10535 A6 2.08952 -0.00011 0.00000 -0.00008 -0.00031 2.08921 A7 2.15245 0.00032 0.00000 -0.00025 -0.00052 2.15192 A8 2.15392 0.00001 0.00000 0.00211 0.00183 2.15575 A9 1.97681 -0.00034 0.00000 -0.00202 -0.00219 1.97462 A10 2.18134 0.00014 0.00000 -0.00021 -0.00023 2.18111 A11 1.88328 0.00012 0.00000 0.00105 0.00109 1.88437 A12 2.21857 -0.00026 0.00000 -0.00084 -0.00086 2.21770 A13 1.84062 0.00005 0.00000 -0.00006 -0.00009 1.84053 A14 1.89159 0.00014 0.00000 0.00015 0.00015 1.89174 A15 1.89389 -0.00017 0.00000 -0.00013 -0.00013 1.89376 A16 1.98758 -0.00026 0.00000 -0.00481 -0.00480 1.98278 A17 1.97829 0.00023 0.00000 0.00500 0.00500 1.98329 A18 1.86870 0.00001 0.00000 -0.00014 -0.00014 1.86856 A19 1.84091 -0.00006 0.00000 -0.00010 -0.00014 1.84077 A20 1.98825 -0.00026 0.00000 -0.00475 -0.00475 1.98350 A21 1.97753 0.00027 0.00000 0.00501 0.00503 1.98256 A22 1.89320 0.00020 0.00000 0.00043 0.00044 1.89363 A23 1.89210 -0.00013 0.00000 -0.00058 -0.00058 1.89152 A24 1.86866 -0.00001 0.00000 -0.00000 -0.00000 1.86866 A25 1.88311 0.00023 0.00000 0.00102 0.00105 1.88416 A26 2.18193 -0.00011 0.00000 0.00041 0.00039 2.18232 A27 2.21814 -0.00012 0.00000 -0.00142 -0.00144 2.21670 A28 2.09671 0.00010 0.00000 0.00091 0.00090 2.09761 A29 2.08878 -0.00007 0.00000 -0.00086 -0.00086 2.08792 A30 2.09770 -0.00003 0.00000 -0.00005 -0.00005 2.09765 A31 2.09378 -0.00003 0.00000 -0.00059 -0.00062 2.09316 A32 2.09473 0.00002 0.00000 0.00010 0.00011 2.09484 A33 2.09468 0.00002 0.00000 0.00050 0.00051 2.09519 A34 2.09703 0.00004 0.00000 0.00045 0.00044 2.09747 A35 2.09759 -0.00000 0.00000 0.00041 0.00041 2.09800 A36 2.08856 -0.00003 0.00000 -0.00085 -0.00085 2.08771 A37 2.08649 -0.00002 0.00000 -0.00011 -0.00008 2.08641 A38 2.09082 0.00003 0.00000 0.00068 0.00066 2.09149 A39 2.10583 -0.00001 0.00000 -0.00057 -0.00058 2.10525 D1 3.12502 0.00026 0.00000 0.01943 0.01944 -3.13873 D2 0.00850 -0.00027 0.00000 -0.01910 -0.01909 -0.01059 D3 -0.01010 0.00032 0.00000 0.02371 0.02372 0.01362 D4 -3.12662 -0.00021 0.00000 -0.01482 -0.01481 -3.14143 D5 0.00183 0.00010 0.00000 0.00820 0.00820 0.01003 D6 -3.14057 0.00009 0.00000 0.00578 0.00578 -3.13479 D7 3.13689 0.00004 0.00000 0.00388 0.00388 3.14078 D8 -0.00551 0.00004 0.00000 0.00146 0.00146 -0.00405 D9 -1.15192 0.00020 0.00000 0.00000 0.00000 -1.15192 D10 1.99435 0.00030 0.00000 0.04370 0.04372 2.03807 D11 1.96484 0.00073 0.00000 0.03817 0.03817 2.00301 D12 -1.17208 0.00083 0.00000 0.08187 0.08189 -1.09019 D13 -0.01454 0.00025 0.00000 0.01828 0.01827 0.00374 D14 3.13618 0.00026 0.00000 0.01787 0.01787 -3.12914 D15 -3.13104 -0.00028 0.00000 -0.02030 -0.02028 3.13186 D16 0.01968 -0.00027 0.00000 -0.02070 -0.02069 -0.00101 D17 0.00133 0.00000 0.00000 0.02493 0.02489 0.02623 D18 -3.13989 0.00002 0.00000 0.02305 0.02300 -3.11689 D19 3.13868 -0.00008 0.00000 -0.01476 -0.01473 3.12394 D20 -0.00254 -0.00007 0.00000 -0.01665 -0.01663 -0.01917 D21 -3.13825 -0.00001 0.00000 -0.02214 -0.02215 3.12279 D22 0.00581 0.00000 0.00000 -0.02466 -0.02467 -0.01887 D23 0.00760 0.00007 0.00000 0.01760 0.01759 0.02518 D24 -3.13153 0.00009 0.00000 0.01508 0.01506 -3.11647 D25 -0.00351 0.00004 0.00000 0.00857 0.00857 0.00506 D26 2.13120 -0.00017 0.00000 0.00293 0.00293 2.13412 D27 -2.12846 -0.00018 0.00000 0.00276 0.00277 -2.12569 D28 3.13847 0.00005 0.00000 0.00662 0.00662 -3.13810 D29 -1.01001 -0.00016 0.00000 0.00098 0.00098 -1.00904 D30 1.01351 -0.00016 0.00000 0.00082 0.00082 1.01434 D31 0.00764 0.00000 0.00000 0.00144 0.00144 0.00908 D32 2.08189 0.00006 0.00000 -0.00076 -0.00076 2.08112 D33 -2.05933 0.00006 0.00000 -0.00052 -0.00053 -2.05985 D34 -2.06407 -0.00006 0.00000 0.00398 0.00398 -2.06009 D35 0.01018 -0.00000 0.00000 0.00177 0.00177 0.01195 D36 2.15215 -0.00000 0.00000 0.00201 0.00201 2.15416 D37 2.07702 -0.00004 0.00000 0.00399 0.00399 2.08101 D38 -2.13192 0.00001 0.00000 0.00179 0.00179 -2.13013 D39 0.01005 0.00001 0.00000 0.00202 0.00202 0.01208 D40 -0.00929 -0.00004 0.00000 -0.01099 -0.01100 -0.02029 D41 3.12977 -0.00006 0.00000 -0.00840 -0.00841 3.12136 D42 -2.14583 0.00019 0.00000 -0.00554 -0.00553 -2.15136 D43 0.99324 0.00017 0.00000 -0.00294 -0.00295 0.99029 D44 2.11398 0.00017 0.00000 -0.00545 -0.00545 2.10852 D45 -1.03014 0.00015 0.00000 -0.00285 -0.00286 -1.03301 D46 -0.00601 0.00009 0.00000 0.00334 0.00334 -0.00268 D47 3.13925 -0.00002 0.00000 -0.00161 -0.00161 3.13763 D48 3.13639 0.00009 0.00000 0.00577 0.00577 -3.14102 D49 -0.00153 -0.00001 0.00000 0.00082 0.00082 -0.00071 D50 -0.00008 -0.00010 0.00000 -0.00417 -0.00417 -0.00424 D51 -3.13874 -0.00010 0.00000 -0.00664 -0.00664 3.13780 D52 3.13784 0.00000 0.00000 0.00078 0.00078 3.13863 D53 -0.00082 0.00000 0.00000 -0.00169 -0.00169 -0.00251 D54 0.01027 -0.00006 0.00000 -0.00656 -0.00655 0.00372 D55 -3.14053 -0.00007 0.00000 -0.00614 -0.00614 3.13652 D56 -3.13424 -0.00006 0.00000 -0.00409 -0.00409 -3.13833 D57 -0.00185 -0.00007 0.00000 -0.00368 -0.00367 -0.00552 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.092243 0.001800 NO RMS Displacement 0.027678 0.001200 NO Predicted change in Energy=-8.441456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097994 -0.698370 1.908409 2 6 0 -0.004891 -0.004559 1.402273 3 7 0 1.237390 -0.021853 2.114709 4 6 0 1.408870 0.563466 3.378798 5 8 0 0.542004 1.113333 4.007962 6 6 0 2.860499 0.372869 3.791068 7 6 0 3.518823 -0.378698 2.630896 8 6 0 2.418980 -0.574634 1.598264 9 8 0 2.520973 -1.106396 0.522781 10 1 0 4.338435 0.168923 2.163848 11 1 0 3.907004 -1.359207 2.910151 12 1 0 3.296660 1.354875 3.978841 13 1 0 2.883454 -0.173341 4.735095 14 6 0 -2.301087 -0.682599 1.213205 15 6 0 -2.406352 0.013000 0.013168 16 6 0 -1.305412 0.697492 -0.491125 17 6 0 -0.101773 0.692568 0.203239 18 1 0 0.760692 1.218802 -0.184814 19 1 0 -1.381355 1.237663 -1.426864 20 1 0 -3.344461 0.020533 -0.528525 21 1 0 -3.155529 -1.217435 1.609428 22 1 0 -1.007725 -1.236433 2.843109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390116 0.000000 3 N 2.440134 1.432176 0.000000 4 C 3.168382 2.495601 1.403540 0.000000 5 O 3.221798 2.887627 2.314436 1.204016 0.000000 6 C 4.512385 3.749567 2.366530 1.521026 2.443511 7 C 4.683927 3.750474 2.366162 2.428772 3.603320 8 C 3.532790 2.497709 1.403010 2.342199 3.489830 9 O 3.896585 2.892670 2.314747 3.490279 4.581484 10 H 5.511099 4.413001 3.107296 3.195954 4.324991 11 H 5.146863 4.405870 3.089997 3.187001 4.317622 12 H 5.274039 4.403068 3.100155 2.133104 2.765378 13 H 4.910981 4.413471 3.098209 2.134672 2.768869 14 C 1.389601 2.401666 3.710811 4.472835 4.372551 15 C 2.410349 2.774334 4.206488 5.117264 5.085461 16 C 2.783742 2.401913 3.711290 4.728805 4.881358 17 C 2.415527 1.390343 2.440794 3.518933 3.881676 18 H 3.392911 2.145128 2.655988 3.680887 4.199799 19 H 3.866854 3.382571 4.581151 5.597704 5.766464 20 H 3.391472 3.857633 5.289787 6.177063 6.072770 21 H 2.142958 3.382381 4.580662 5.209225 4.985699 22 H 1.082278 2.144574 2.654489 3.060479 3.046299 6 7 8 9 10 6 C 0.000000 7 C 1.531092 0.000000 8 C 2.429216 1.521307 0.000000 9 O 3.603499 2.443235 1.204092 0.000000 10 H 2.207654 1.090774 2.134730 2.760925 0.000000 11 H 2.207097 1.090901 2.133264 2.772099 1.754504 12 H 1.090794 2.207168 3.187550 4.313224 2.405406 13 H 1.090899 2.207604 3.196323 4.329616 2.974126 14 C 5.865267 5.997796 4.736978 4.889637 6.761070 15 C 6.491667 6.489501 5.112892 5.078511 7.081093 16 C 5.983090 5.846234 4.455889 4.350085 6.259495 17 C 4.663666 4.488858 3.147394 3.196431 4.881970 18 H 4.575197 4.252942 3.024186 3.000970 4.406665 19 H 6.779971 6.564281 5.184435 4.952160 6.837500 20 H 7.568655 7.566108 6.172091 6.064530 8.142345 21 H 6.594029 6.803959 5.611459 5.780641 7.641261 22 H 4.295536 4.611982 3.705391 4.225227 5.569367 11 12 13 14 15 11 H 0.000000 12 H 2.980078 0.000000 13 H 2.405068 1.754453 0.000000 14 C 6.471307 6.567710 6.288284 0.000000 15 C 7.080531 7.074711 7.093191 1.391053 0.000000 16 C 6.554996 6.449172 6.754134 2.408477 1.391010 17 C 5.254279 5.122809 5.495371 2.783541 2.410192 18 H 5.111185 4.877056 5.536216 3.865783 3.394602 19 H 7.315748 7.149770 7.625567 3.391649 2.150375 20 H 8.143213 8.136418 8.156605 2.148639 1.083299 21 H 7.182712 7.339049 6.879625 1.083104 2.150182 22 H 4.916719 5.150970 4.455452 2.153161 3.394967 16 17 18 19 20 16 C 0.000000 17 C 1.389573 0.000000 18 H 2.152760 1.082290 0.000000 19 H 1.083125 2.142824 2.476168 0.000000 20 H 2.148812 3.391480 4.290252 2.478347 0.000000 21 H 3.391490 3.866641 4.948873 4.288855 2.477722 22 H 3.865980 3.392744 4.280630 4.949083 4.290479 21 22 21 H 0.000000 22 H 2.476972 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192586 0.5932189 0.4910753 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.3010939611 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004866 0.021191 0.007205 Rot= 0.999991 -0.003751 -0.000213 -0.001823 Ang= -0.48 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893256765 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256503 0.000712196 0.000420514 2 6 0.000358251 -0.001428380 -0.000691446 3 7 0.000087985 0.001670645 -0.000198489 4 6 -0.000260569 -0.000744433 0.000355668 5 8 0.000099684 -0.000048184 0.000039328 6 6 0.000003578 -0.000060382 0.000015350 7 6 -0.000067542 -0.000014231 -0.000009572 8 6 0.000117636 -0.000076918 -0.000058481 9 8 0.000014522 0.000020479 0.000060768 10 1 0.000001715 0.000003007 -0.000007631 11 1 0.000008138 -0.000000812 0.000005603 12 1 -0.000010082 0.000027289 -0.000008357 13 1 0.000009948 0.000002078 -0.000012994 14 6 -0.000027936 -0.000034919 0.000051002 15 6 -0.000041529 -0.000034249 0.000022513 16 6 0.000075534 0.000006811 0.000001641 17 6 0.000013257 0.000009268 0.000020498 18 1 -0.000056907 -0.000024129 0.000003537 19 1 -0.000036644 -0.000003880 0.000003023 20 1 0.000012233 0.000009718 -0.000007444 21 1 -0.000021515 -0.000008149 -0.000010254 22 1 -0.000023255 0.000017175 0.000005224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670645 RMS 0.000326974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840274 RMS 0.000127089 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 50 out of 61 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= -8.23D-05 DEPred=-8.44D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.8719D+00 3.9443D-01 Trust test= 9.74D-01 RLast= 1.31D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00483 0.00902 0.01792 0.01841 Eigenvalues --- 0.01873 0.02142 0.02213 0.02265 0.02295 Eigenvalues --- 0.02687 0.02766 0.02840 0.03506 0.03617 Eigenvalues --- 0.04758 0.04932 0.05122 0.07482 0.08538 Eigenvalues --- 0.08977 0.10382 0.12675 0.14232 0.14836 Eigenvalues --- 0.15457 0.15953 0.19057 0.19820 0.20948 Eigenvalues --- 0.21600 0.22160 0.22565 0.24653 0.25353 Eigenvalues --- 0.26425 0.28149 0.29076 0.30974 0.34489 Eigenvalues --- 0.34546 0.34679 0.34766 0.34937 0.35575 Eigenvalues --- 0.35619 0.35738 0.35911 0.36157 0.39239 Eigenvalues --- 0.42689 0.43093 0.44613 0.46566 0.46940 Eigenvalues --- 0.49014 0.52921 0.92295 0.976211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.87163458D-07 EMin= 6.37344508D-04 Quartic linear search produced a step of -0.01609. Iteration 1 RMS(Cart)= 0.00129398 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62694 0.00008 -0.00001 0.00021 0.00021 2.62715 R2 2.62596 -0.00001 0.00000 -0.00004 -0.00004 2.62592 R3 2.04521 -0.00001 0.00001 -0.00004 -0.00003 2.04518 R4 2.70642 0.00009 0.00002 0.00010 0.00013 2.70655 R5 2.62737 -0.00003 -0.00001 -0.00010 -0.00011 2.62726 R6 2.65231 0.00003 -0.00002 -0.00011 -0.00013 2.65218 R7 2.65130 0.00012 -0.00001 0.00051 0.00050 2.65180 R8 2.27526 -0.00007 -0.00000 -0.00004 -0.00004 2.27522 R9 2.87432 -0.00000 0.00001 0.00000 0.00002 2.87434 R10 2.89334 -0.00004 0.00001 -0.00013 -0.00011 2.89323 R11 2.06130 0.00002 0.00000 0.00005 0.00006 2.06136 R12 2.06150 -0.00001 0.00000 -0.00008 -0.00007 2.06142 R13 2.87485 -0.00007 0.00000 -0.00029 -0.00029 2.87457 R14 2.06126 0.00001 0.00000 0.00001 0.00001 2.06128 R15 2.06150 0.00001 0.00000 0.00003 0.00003 2.06153 R16 2.27540 -0.00006 -0.00000 -0.00008 -0.00008 2.27532 R17 2.62871 -0.00002 0.00000 -0.00004 -0.00004 2.62867 R18 2.04677 0.00002 0.00000 0.00005 0.00005 2.04682 R19 2.62863 0.00005 0.00000 0.00012 0.00012 2.62875 R20 2.04714 -0.00001 -0.00000 -0.00003 -0.00003 2.04711 R21 2.62591 0.00001 0.00000 -0.00003 -0.00003 2.62589 R22 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 R23 2.04523 -0.00006 0.00001 -0.00012 -0.00012 2.04511 A1 2.08631 0.00006 0.00001 0.00028 0.00029 2.08660 A2 2.09093 -0.00001 -0.00001 -0.00005 -0.00006 2.09087 A3 2.10590 -0.00005 0.00001 -0.00024 -0.00023 2.10566 A4 2.08855 -0.00013 -0.00001 -0.00030 -0.00031 2.08824 A5 2.10535 -0.00003 0.00000 -0.00011 -0.00010 2.10525 A6 2.08921 0.00016 0.00001 0.00040 0.00041 2.08962 A7 2.15192 0.00019 0.00001 0.00051 0.00052 2.15245 A8 2.15575 -0.00012 -0.00003 -0.00019 -0.00022 2.15554 A9 1.97462 -0.00006 0.00004 -0.00027 -0.00023 1.97439 A10 2.18111 0.00009 0.00000 0.00025 0.00025 2.18137 A11 1.88437 0.00000 -0.00002 0.00012 0.00011 1.88448 A12 2.21770 -0.00010 0.00001 -0.00037 -0.00036 2.21734 A13 1.84053 0.00003 0.00000 0.00003 0.00003 1.84056 A14 1.89174 -0.00003 -0.00000 -0.00032 -0.00032 1.89142 A15 1.89376 0.00000 0.00000 0.00015 0.00015 1.89392 A16 1.98278 0.00004 0.00008 -0.00023 -0.00016 1.98262 A17 1.98329 -0.00006 -0.00008 0.00020 0.00012 1.98341 A18 1.86856 0.00001 0.00000 0.00016 0.00016 1.86871 A19 1.84077 0.00001 0.00000 0.00002 0.00002 1.84079 A20 1.98350 0.00004 0.00008 -0.00004 0.00004 1.98354 A21 1.98256 -0.00005 -0.00008 0.00002 -0.00006 1.98250 A22 1.89363 -0.00001 -0.00001 0.00002 0.00001 1.89364 A23 1.89152 0.00001 0.00001 0.00002 0.00003 1.89154 A24 1.86866 0.00000 0.00000 -0.00004 -0.00004 1.86862 A25 1.88416 0.00002 -0.00002 0.00010 0.00008 1.88424 A26 2.18232 0.00002 -0.00001 0.00007 0.00006 2.18238 A27 2.21670 -0.00003 0.00002 -0.00017 -0.00014 2.21656 A28 2.09761 -0.00005 -0.00001 -0.00023 -0.00025 2.09736 A29 2.08792 0.00004 0.00001 0.00023 0.00024 2.08816 A30 2.09765 0.00001 0.00000 0.00001 0.00001 2.09766 A31 2.09316 0.00001 0.00001 -0.00001 0.00000 2.09316 A32 2.09484 0.00001 -0.00000 0.00016 0.00016 2.09499 A33 2.09519 -0.00002 -0.00001 -0.00015 -0.00016 2.09503 A34 2.09747 0.00004 -0.00001 0.00021 0.00020 2.09767 A35 2.09800 -0.00005 -0.00001 -0.00037 -0.00038 2.09763 A36 2.08771 0.00002 0.00001 0.00016 0.00017 2.08788 A37 2.08641 -0.00002 0.00000 -0.00014 -0.00013 2.08628 A38 2.09149 0.00003 -0.00001 0.00014 0.00013 2.09162 A39 2.10525 -0.00001 0.00001 -0.00001 0.00000 2.10525 D1 -3.13873 -0.00016 -0.00031 0.00064 0.00033 -3.13840 D2 -0.01059 0.00015 0.00031 0.00010 0.00040 -0.01019 D3 0.01362 -0.00017 -0.00038 0.00101 0.00063 0.01425 D4 -3.14143 0.00014 0.00024 0.00047 0.00070 -3.14073 D5 0.01003 -0.00006 -0.00013 -0.00006 -0.00020 0.00984 D6 -3.13479 -0.00004 -0.00009 -0.00007 -0.00016 -3.13495 D7 3.14078 -0.00005 -0.00006 -0.00043 -0.00050 3.14028 D8 -0.00405 -0.00003 -0.00002 -0.00044 -0.00046 -0.00451 D9 -1.15192 0.00084 -0.00000 0.00000 0.00000 -1.15192 D10 2.03807 0.00048 -0.00070 -0.00146 -0.00216 2.03591 D11 2.00301 0.00054 -0.00061 0.00054 -0.00007 2.00294 D12 -1.09019 0.00017 -0.00132 -0.00091 -0.00223 -1.09242 D13 0.00374 -0.00015 -0.00029 0.00001 -0.00028 0.00345 D14 -3.12914 -0.00013 -0.00029 -0.00000 -0.00029 -3.12943 D15 3.13186 0.00015 0.00033 -0.00054 -0.00021 3.13165 D16 -0.00101 0.00018 0.00033 -0.00056 -0.00022 -0.00123 D17 0.02623 -0.00019 -0.00040 -0.00016 -0.00056 0.02567 D18 -3.11689 -0.00019 -0.00037 -0.00042 -0.00079 -3.11768 D19 3.12394 0.00014 0.00024 0.00116 0.00139 3.12534 D20 -0.01917 0.00014 0.00027 0.00090 0.00116 -0.01801 D21 3.12279 0.00020 0.00036 0.00115 0.00151 3.12429 D22 -0.01887 0.00021 0.00040 0.00100 0.00139 -0.01747 D23 0.02518 -0.00014 -0.00028 -0.00019 -0.00048 0.02471 D24 -3.11647 -0.00012 -0.00024 -0.00035 -0.00059 -3.11706 D25 0.00506 -0.00008 -0.00014 -0.00120 -0.00134 0.00372 D26 2.13412 -0.00002 -0.00005 -0.00163 -0.00168 2.13245 D27 -2.12569 -0.00003 -0.00004 -0.00153 -0.00158 -2.12727 D28 -3.13810 -0.00007 -0.00011 -0.00147 -0.00157 -3.13967 D29 -1.00904 -0.00002 -0.00002 -0.00189 -0.00191 -1.01095 D30 1.01434 -0.00002 -0.00001 -0.00180 -0.00181 1.01252 D31 0.00908 -0.00000 -0.00002 0.00106 0.00104 0.01012 D32 2.08112 0.00001 0.00001 0.00108 0.00109 2.08222 D33 -2.05985 0.00001 0.00001 0.00102 0.00103 -2.05883 D34 -2.06009 -0.00001 -0.00006 0.00156 0.00150 -2.05860 D35 0.01195 0.00000 -0.00003 0.00158 0.00155 0.01350 D36 2.15416 0.00000 -0.00003 0.00152 0.00149 2.15564 D37 2.08101 -0.00001 -0.00006 0.00138 0.00131 2.08233 D38 -2.13013 0.00000 -0.00003 0.00140 0.00137 -2.12876 D39 0.01208 0.00000 -0.00003 0.00134 0.00130 0.01338 D40 -0.02029 0.00008 0.00018 -0.00058 -0.00040 -0.02070 D41 3.12136 0.00006 0.00014 -0.00042 -0.00029 3.12107 D42 -2.15136 0.00003 0.00009 -0.00056 -0.00047 -2.15183 D43 0.99029 0.00001 0.00005 -0.00040 -0.00036 0.98994 D44 2.10852 0.00003 0.00009 -0.00054 -0.00045 2.10807 D45 -1.03301 0.00002 0.00005 -0.00038 -0.00033 -1.03334 D46 -0.00268 -0.00003 -0.00005 -0.00008 -0.00013 -0.00281 D47 3.13763 0.00001 0.00003 0.00004 0.00007 3.13770 D48 -3.14102 -0.00005 -0.00009 -0.00007 -0.00016 -3.14119 D49 -0.00071 -0.00001 -0.00001 0.00005 0.00004 -0.00067 D50 -0.00424 0.00003 0.00007 0.00019 0.00025 -0.00399 D51 3.13780 0.00005 0.00011 0.00023 0.00034 3.13814 D52 3.13863 -0.00001 -0.00001 0.00007 0.00005 3.13868 D53 -0.00251 0.00001 0.00003 0.00011 0.00014 -0.00238 D54 0.00372 0.00006 0.00011 -0.00015 -0.00005 0.00367 D55 3.13652 0.00003 0.00010 -0.00014 -0.00004 3.13648 D56 -3.13833 0.00004 0.00007 -0.00020 -0.00013 -3.13846 D57 -0.00552 0.00001 0.00006 -0.00018 -0.00012 -0.00564 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005200 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-4.186600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097340 -0.698218 1.907819 2 6 0 -0.004690 -0.003416 1.401763 3 7 0 1.237559 -0.020349 2.114398 4 6 0 1.409240 0.564273 3.378706 5 8 0 0.542745 1.114040 4.008426 6 6 0 2.860764 0.372976 3.791052 7 6 0 3.518495 -0.379993 2.631533 8 6 0 2.418986 -0.574684 1.598533 9 8 0 2.520951 -1.106784 0.523265 10 1 0 4.339192 0.166172 2.164669 11 1 0 3.905074 -1.360970 2.911419 12 1 0 3.297446 1.355022 3.977578 13 1 0 2.883543 -0.172229 4.735619 14 6 0 -2.300555 -0.683602 1.212846 15 6 0 -2.406439 0.012182 0.012996 16 6 0 -1.306122 0.697990 -0.491048 17 6 0 -0.102351 0.694062 0.203065 18 1 0 0.759440 1.221302 -0.184946 19 1 0 -1.383026 1.238465 -1.426534 20 1 0 -3.344477 0.019119 -0.528798 21 1 0 -3.154531 -1.219326 1.608950 22 1 0 -1.006703 -1.236032 2.842607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390225 0.000000 3 N 2.440068 1.432242 0.000000 4 C 3.168649 2.495952 1.403472 0.000000 5 O 3.222841 2.888440 2.314508 1.203996 0.000000 6 C 4.512273 3.749827 2.366573 1.521034 2.443285 7 C 4.683051 3.750597 2.366314 2.428758 3.603202 8 C 3.532063 2.497854 1.403272 2.342184 3.489936 9 O 3.895632 2.892758 2.314982 3.490255 4.581671 10 H 5.510809 4.413626 3.107643 3.196402 4.325611 11 H 5.144959 4.405482 3.090007 3.186551 4.316753 12 H 5.273882 4.402758 3.099390 2.132897 2.765393 13 H 4.911266 4.414180 3.098892 2.134764 2.768146 14 C 1.389578 2.401944 3.710923 4.473334 4.373915 15 C 2.410138 2.774404 4.206622 5.117834 5.086771 16 C 2.783442 2.401755 3.711424 4.729278 4.882281 17 C 2.415499 1.390284 2.441093 3.519439 3.882435 18 H 3.392912 2.145105 2.656554 3.681514 4.200337 19 H 3.866558 3.382505 4.581514 5.598358 5.767396 20 H 3.391357 3.857687 5.289905 6.177671 6.074187 21 H 2.143108 3.382730 4.580773 5.209729 4.987177 22 H 1.082260 2.144622 2.654220 3.060275 3.046763 6 7 8 9 10 6 C 0.000000 7 C 1.531032 0.000000 8 C 2.429067 1.521155 0.000000 9 O 3.603276 2.442972 1.204047 0.000000 10 H 2.207632 1.090780 2.134612 2.760548 0.000000 11 H 2.207013 1.090915 2.133161 2.771947 1.754496 12 H 1.090824 2.207029 3.186740 4.312275 2.405253 13 H 1.090859 2.207602 3.196731 4.329988 2.973754 14 C 5.865382 5.997182 4.736526 4.888919 6.761236 15 C 6.492096 6.489637 5.113029 5.078547 7.082157 16 C 5.983724 5.847178 4.456734 4.351153 6.261408 17 C 4.664418 4.490164 3.148680 3.198013 4.884041 18 H 4.576438 4.255477 3.026624 3.004075 4.410058 19 H 6.781005 6.565990 5.185927 4.954084 6.840346 20 H 7.569104 7.566199 6.172167 6.064466 8.143412 21 H 6.593995 6.802899 5.610683 5.779488 7.640963 22 H 4.294852 4.610290 3.704113 4.223790 5.568157 11 12 13 14 15 11 H 0.000000 12 H 2.980355 0.000000 13 H 2.405064 1.754547 0.000000 14 C 6.469452 6.567902 6.288584 0.000000 15 C 7.079661 7.074986 7.093735 1.391031 0.000000 16 C 6.555354 6.449275 6.754896 2.408515 1.391075 17 C 5.255264 5.122737 5.496368 2.783831 2.410376 18 H 5.113768 4.877085 5.537662 3.866012 3.394693 19 H 7.317028 7.150163 7.626650 3.391537 2.150207 20 H 8.142219 8.136781 8.157140 2.148701 1.083284 21 H 7.180147 7.339323 6.879739 1.083132 2.150191 22 H 4.913848 5.150477 4.455242 2.152986 3.394701 16 17 18 19 20 16 C 0.000000 17 C 1.389559 0.000000 18 H 2.152696 1.082228 0.000000 19 H 1.083126 2.142918 2.476287 0.000000 20 H 2.148763 3.391542 4.290176 2.477907 0.000000 21 H 3.391564 3.866959 4.949131 4.288721 2.477861 22 H 3.865663 3.392683 4.280634 4.948769 4.290334 21 22 21 H 0.000000 22 H 2.476965 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192053 0.5930707 0.4910541 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2739526753 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000169 0.000189 -0.000002 Rot= 1.000000 0.000027 0.000002 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. SCF Done: E(RB3LYP) = -591.893257294 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223928 0.000719517 0.000449202 2 6 0.000280110 -0.001471933 -0.000553663 3 7 0.000211466 0.001586393 -0.000307590 4 6 -0.000247050 -0.000775588 0.000402092 5 8 0.000029517 -0.000012390 0.000020626 6 6 0.000004597 -0.000021478 -0.000013553 7 6 -0.000017766 0.000014259 0.000015754 8 6 0.000011833 -0.000036567 -0.000043317 9 8 -0.000023922 0.000013622 0.000019993 10 1 0.000001780 -0.000002845 -0.000005870 11 1 -0.000000032 0.000000002 -0.000000099 12 1 -0.000001841 0.000008397 0.000005671 13 1 0.000003946 0.000003824 0.000002289 14 6 -0.000013155 -0.000011761 0.000020619 15 6 0.000013288 0.000013080 -0.000004241 16 6 -0.000016265 -0.000008784 -0.000022385 17 6 0.000004503 -0.000011038 0.000020901 18 1 -0.000016469 -0.000005134 -0.000008280 19 1 -0.000006443 -0.000000506 0.000001046 20 1 0.000000297 0.000002842 -0.000006508 21 1 0.000005232 0.000000645 -0.000002629 22 1 0.000000301 -0.000004556 0.000009941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586393 RMS 0.000321270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834103 RMS 0.000120981 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 50 out of 61 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= -5.28D-07 DEPred=-4.19D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.48D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00469 0.00910 0.01751 0.01829 Eigenvalues --- 0.01887 0.02140 0.02210 0.02265 0.02300 Eigenvalues --- 0.02676 0.02766 0.02839 0.03518 0.03634 Eigenvalues --- 0.04755 0.04925 0.05122 0.07483 0.08538 Eigenvalues --- 0.08974 0.10274 0.12615 0.13965 0.14691 Eigenvalues --- 0.15221 0.15942 0.18796 0.19480 0.20708 Eigenvalues --- 0.21605 0.22096 0.22286 0.24585 0.25361 Eigenvalues --- 0.25613 0.27706 0.28566 0.30552 0.34487 Eigenvalues --- 0.34545 0.34654 0.34762 0.34934 0.35576 Eigenvalues --- 0.35629 0.35756 0.35937 0.36090 0.38656 Eigenvalues --- 0.41669 0.43069 0.43316 0.45980 0.46954 Eigenvalues --- 0.48747 0.54301 0.92050 0.976171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.90110836D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41614 -0.41614 Iteration 1 RMS(Cart)= 0.00057708 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62715 -0.00001 0.00009 -0.00005 0.00004 2.62718 R2 2.62592 0.00000 -0.00002 0.00002 0.00000 2.62592 R3 2.04518 0.00001 -0.00001 0.00002 0.00001 2.04518 R4 2.70655 0.00001 0.00005 -0.00000 0.00005 2.70660 R5 2.62726 -0.00000 -0.00005 0.00003 -0.00002 2.62724 R6 2.65218 0.00003 -0.00005 0.00001 -0.00004 2.65213 R7 2.65180 -0.00001 0.00021 -0.00005 0.00015 2.65195 R8 2.27522 -0.00002 -0.00002 -0.00000 -0.00002 2.27520 R9 2.87434 0.00000 0.00001 0.00004 0.00005 2.87439 R10 2.89323 -0.00001 -0.00005 -0.00001 -0.00006 2.89317 R11 2.06136 0.00001 0.00002 0.00001 0.00003 2.06139 R12 2.06142 0.00000 -0.00003 0.00000 -0.00003 2.06139 R13 2.87457 -0.00001 -0.00012 0.00003 -0.00008 2.87448 R14 2.06128 0.00000 0.00000 0.00000 0.00001 2.06128 R15 2.06153 0.00000 0.00001 -0.00000 0.00001 2.06154 R16 2.27532 -0.00003 -0.00004 -0.00001 -0.00005 2.27527 R17 2.62867 0.00002 -0.00002 0.00003 0.00001 2.62868 R18 2.04682 -0.00001 0.00002 -0.00003 -0.00001 2.04681 R19 2.62875 -0.00001 0.00005 -0.00004 0.00001 2.62876 R20 2.04711 0.00000 -0.00001 0.00002 0.00000 2.04711 R21 2.62589 0.00002 -0.00001 0.00002 0.00001 2.62589 R22 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R23 2.04511 -0.00001 -0.00005 0.00001 -0.00004 2.04508 A1 2.08660 0.00000 0.00012 -0.00005 0.00007 2.08667 A2 2.09087 -0.00000 -0.00002 -0.00004 -0.00006 2.09081 A3 2.10566 -0.00000 -0.00010 0.00009 -0.00001 2.10565 A4 2.08824 -0.00007 -0.00013 -0.00005 -0.00018 2.08806 A5 2.10525 0.00000 -0.00004 0.00002 -0.00003 2.10522 A6 2.08962 0.00007 0.00017 0.00003 0.00020 2.08982 A7 2.15245 0.00011 0.00022 0.00023 0.00045 2.15289 A8 2.15554 -0.00011 -0.00009 -0.00029 -0.00038 2.15516 A9 1.97439 0.00001 -0.00010 0.00006 -0.00004 1.97435 A10 2.18137 0.00004 0.00011 0.00005 0.00015 2.18152 A11 1.88448 -0.00002 0.00004 -0.00005 -0.00000 1.88447 A12 2.21734 -0.00003 -0.00015 0.00000 -0.00015 2.21719 A13 1.84056 0.00001 0.00001 0.00001 0.00003 1.84059 A14 1.89142 -0.00001 -0.00013 -0.00002 -0.00015 1.89127 A15 1.89392 0.00000 0.00006 0.00001 0.00007 1.89399 A16 1.98262 0.00004 -0.00006 0.00004 -0.00003 1.98260 A17 1.98341 -0.00004 0.00005 -0.00000 0.00005 1.98346 A18 1.86871 -0.00000 0.00007 -0.00004 0.00002 1.86874 A19 1.84079 0.00001 0.00001 -0.00000 0.00001 1.84080 A20 1.98354 0.00004 0.00002 0.00006 0.00007 1.98362 A21 1.98250 -0.00004 -0.00002 -0.00004 -0.00006 1.98244 A22 1.89364 -0.00001 0.00001 -0.00000 0.00000 1.89365 A23 1.89154 -0.00000 0.00001 -0.00002 -0.00001 1.89153 A24 1.86862 -0.00000 -0.00002 0.00000 -0.00001 1.86861 A25 1.88424 -0.00000 0.00003 -0.00002 0.00002 1.88426 A26 2.18238 -0.00002 0.00003 -0.00007 -0.00005 2.18234 A27 2.21656 0.00003 -0.00006 0.00009 0.00003 2.21659 A28 2.09736 -0.00001 -0.00010 0.00003 -0.00007 2.09729 A29 2.08816 0.00000 0.00010 -0.00005 0.00005 2.08820 A30 2.09766 0.00000 0.00000 0.00002 0.00003 2.09768 A31 2.09316 0.00000 0.00000 0.00002 0.00002 2.09318 A32 2.09499 0.00001 0.00006 0.00006 0.00012 2.09512 A33 2.09503 -0.00001 -0.00007 -0.00008 -0.00014 2.09489 A34 2.09767 -0.00000 0.00008 -0.00006 0.00003 2.09770 A35 2.09763 -0.00000 -0.00016 -0.00000 -0.00016 2.09747 A36 2.08788 0.00001 0.00007 0.00006 0.00013 2.08801 A37 2.08628 0.00000 -0.00006 0.00004 -0.00002 2.08626 A38 2.09162 0.00001 0.00006 0.00002 0.00008 2.09170 A39 2.10525 -0.00001 0.00000 -0.00006 -0.00006 2.10519 D1 -3.13840 -0.00016 0.00014 0.00018 0.00032 -3.13808 D2 -0.01019 0.00014 0.00017 -0.00019 -0.00002 -0.01021 D3 0.01425 -0.00018 0.00026 0.00014 0.00040 0.01465 D4 -3.14073 0.00012 0.00029 -0.00023 0.00006 -3.14067 D5 0.00984 -0.00006 -0.00008 0.00011 0.00003 0.00987 D6 -3.13495 -0.00004 -0.00007 0.00001 -0.00006 -3.13501 D7 3.14028 -0.00004 -0.00021 0.00016 -0.00005 3.14023 D8 -0.00451 -0.00002 -0.00019 0.00005 -0.00014 -0.00465 D9 -1.15192 0.00083 0.00000 0.00000 0.00000 -1.15192 D10 2.03591 0.00048 -0.00090 0.00009 -0.00081 2.03510 D11 2.00294 0.00054 -0.00003 0.00037 0.00034 2.00328 D12 -1.09242 0.00019 -0.00093 0.00046 -0.00047 -1.09289 D13 0.00345 -0.00015 -0.00012 0.00011 -0.00001 0.00344 D14 -3.12943 -0.00012 -0.00012 0.00021 0.00009 -3.12934 D15 3.13165 0.00016 -0.00009 -0.00027 -0.00036 3.13129 D16 -0.00123 0.00018 -0.00009 -0.00016 -0.00025 -0.00149 D17 0.02567 -0.00019 -0.00023 0.00022 -0.00002 0.02565 D18 -3.11768 -0.00018 -0.00033 0.00021 -0.00012 -3.11780 D19 3.12534 0.00012 0.00058 0.00013 0.00071 3.12605 D20 -0.01801 0.00014 0.00048 0.00013 0.00061 -0.01740 D21 3.12429 0.00018 0.00063 -0.00017 0.00046 3.12475 D22 -0.01747 0.00020 0.00058 -0.00014 0.00044 -0.01703 D23 0.02471 -0.00014 -0.00020 -0.00010 -0.00030 0.02441 D24 -3.11706 -0.00012 -0.00024 -0.00007 -0.00031 -3.11737 D25 0.00372 -0.00008 -0.00056 -0.00010 -0.00066 0.00307 D26 2.13245 -0.00003 -0.00070 -0.00006 -0.00075 2.13169 D27 -2.12727 -0.00003 -0.00066 -0.00011 -0.00077 -2.12804 D28 -3.13967 -0.00006 -0.00065 -0.00011 -0.00076 -3.14043 D29 -1.01095 -0.00001 -0.00079 -0.00006 -0.00086 -1.01180 D30 1.01252 -0.00002 -0.00075 -0.00012 -0.00087 1.01165 D31 0.01012 -0.00000 0.00043 0.00004 0.00048 0.01060 D32 2.08222 0.00002 0.00045 0.00007 0.00053 2.08274 D33 -2.05883 0.00002 0.00043 0.00009 0.00052 -2.05831 D34 -2.05860 -0.00002 0.00062 0.00003 0.00066 -2.05794 D35 0.01350 0.00000 0.00065 0.00006 0.00071 0.01421 D36 2.15564 0.00000 0.00062 0.00008 0.00070 2.15634 D37 2.08233 -0.00002 0.00055 0.00006 0.00061 2.08293 D38 -2.12876 0.00000 0.00057 0.00009 0.00066 -2.12810 D39 0.01338 0.00000 0.00054 0.00011 0.00065 0.01403 D40 -0.02070 0.00008 -0.00017 0.00003 -0.00014 -0.02084 D41 3.12107 0.00006 -0.00012 -0.00000 -0.00012 3.12095 D42 -2.15183 0.00003 -0.00020 -0.00004 -0.00023 -2.15206 D43 0.98994 0.00001 -0.00015 -0.00007 -0.00021 0.98972 D44 2.10807 0.00003 -0.00019 -0.00003 -0.00021 2.10786 D45 -1.03334 0.00001 -0.00014 -0.00006 -0.00020 -1.03354 D46 -0.00281 -0.00003 -0.00005 0.00005 -0.00001 -0.00282 D47 3.13770 0.00001 0.00003 -0.00009 -0.00006 3.13764 D48 -3.14119 -0.00004 -0.00007 0.00015 0.00008 -3.14111 D49 -0.00067 -0.00001 0.00001 0.00002 0.00003 -0.00064 D50 -0.00399 0.00003 0.00011 -0.00013 -0.00003 -0.00402 D51 3.13814 0.00005 0.00014 -0.00011 0.00003 3.13817 D52 3.13868 -0.00001 0.00002 0.00000 0.00002 3.13871 D53 -0.00238 0.00001 0.00006 0.00002 0.00008 -0.00230 D54 0.00367 0.00006 -0.00002 0.00006 0.00004 0.00371 D55 3.13648 0.00004 -0.00002 -0.00005 -0.00007 3.13641 D56 -3.13846 0.00004 -0.00005 0.00004 -0.00002 -3.13847 D57 -0.00564 0.00002 -0.00005 -0.00007 -0.00012 -0.00577 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001990 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-9.648578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097184 -0.697975 1.907725 2 6 0 -0.004740 -0.002708 1.401809 3 7 0 1.237440 -0.019572 2.114619 4 6 0 1.409424 0.564540 3.379096 5 8 0 0.543205 1.114079 4.009377 6 6 0 2.861042 0.372959 3.791074 7 6 0 3.518262 -0.380445 2.631588 8 6 0 2.418638 -0.574508 1.598658 9 8 0 2.520242 -1.106598 0.523377 10 1 0 4.339322 0.165119 2.164654 11 1 0 3.904195 -1.361658 2.911560 12 1 0 3.297927 1.355028 3.977106 13 1 0 2.884029 -0.171914 4.735808 14 6 0 -2.300343 -0.683940 1.212640 15 6 0 -2.406333 0.011748 0.012735 16 6 0 -1.306236 0.698000 -0.491196 17 6 0 -0.102547 0.694669 0.203074 18 1 0 0.759025 1.222220 -0.184947 19 1 0 -1.383411 1.238368 -1.426721 20 1 0 -3.344224 0.018308 -0.529324 21 1 0 -3.154116 -1.220070 1.608619 22 1 0 -1.006417 -1.235652 2.842584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390245 0.000000 3 N 2.439981 1.432269 0.000000 4 C 3.168906 2.496257 1.403449 0.000000 5 O 3.223563 2.889095 2.314570 1.203986 0.000000 6 C 4.512367 3.749990 2.366573 1.521060 2.443211 7 C 4.682643 3.750545 2.366355 2.428778 3.603175 8 C 3.531540 2.497693 1.403353 2.342201 3.490006 9 O 3.894761 2.892361 2.315007 3.490236 4.581733 10 H 5.510585 4.413726 3.107778 3.196671 4.325971 11 H 5.144119 4.405210 3.089967 3.186332 4.316333 12 H 5.273913 4.402637 3.099031 2.132822 2.765428 13 H 4.911706 4.414655 3.099210 2.134829 2.767840 14 C 1.389579 2.402010 3.710910 4.473768 4.374972 15 C 2.410097 2.774416 4.206659 5.118395 5.088031 16 C 2.783392 2.401738 3.711531 4.729881 4.883514 17 C 2.415491 1.390275 2.441251 3.519959 3.883407 18 H 3.392924 2.145129 2.656865 3.682114 4.201265 19 H 3.866508 3.382541 4.581742 5.599094 5.768749 20 H 3.391379 3.857702 5.289944 6.178291 6.075576 21 H 2.143133 3.382796 4.580720 5.210117 4.988194 22 H 1.082265 2.144608 2.653993 3.060200 3.046961 6 7 8 9 10 6 C 0.000000 7 C 1.531001 0.000000 8 C 2.429013 1.521111 0.000000 9 O 3.603204 2.442928 1.204023 0.000000 10 H 2.207657 1.090783 2.134579 2.760454 0.000000 11 H 2.206946 1.090920 2.133119 2.771967 1.754494 12 H 1.090842 2.206996 3.186420 4.311918 2.405279 13 H 1.090843 2.207595 3.196933 4.330190 2.973600 14 C 5.865599 5.996806 4.736007 4.887920 6.761093 15 C 6.492423 6.489456 5.112651 5.077656 7.082241 16 C 5.984120 5.847273 4.456619 4.350616 6.261775 17 C 4.664773 4.490413 3.148784 3.197840 4.884509 18 H 4.576949 4.256148 3.027177 3.004497 4.410966 19 H 6.781571 6.566341 5.186041 4.953812 6.841017 20 H 7.569474 7.565982 6.171735 6.063460 8.143460 21 H 6.594163 6.802357 5.610031 5.778318 7.640650 22 H 4.294706 4.609622 3.703440 4.222878 5.567645 11 12 13 14 15 11 H 0.000000 12 H 2.980492 0.000000 13 H 2.405018 1.754564 0.000000 14 C 6.468533 6.568127 6.289086 0.000000 15 C 7.078997 7.075254 7.094300 1.391039 0.000000 16 C 6.555115 6.449474 6.755490 2.408540 1.391080 17 C 5.255318 5.122755 5.496934 2.783899 2.410402 18 H 5.114380 4.877125 5.538329 3.866061 3.394674 19 H 7.317076 7.150516 7.627366 3.391498 2.150116 20 H 8.141472 8.137131 8.157753 2.148785 1.083286 21 H 7.178960 7.339600 6.880200 1.083127 2.150210 22 H 4.912713 5.150353 4.455492 2.152986 3.394676 16 17 18 19 20 16 C 0.000000 17 C 1.389564 0.000000 18 H 2.152648 1.082209 0.000000 19 H 1.083126 2.143001 2.476347 0.000000 20 H 2.148681 3.391509 4.290063 2.477631 0.000000 21 H 3.391589 3.867022 4.949175 4.288660 2.478007 22 H 3.865617 3.392659 4.280639 4.948724 4.290399 21 22 21 H 0.000000 22 H 2.477000 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191848 0.5930357 0.4910425 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.2662614203 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000071 0.000321 0.000181 Rot= 1.000000 -0.000018 -0.000003 -0.000002 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. SCF Done: E(RB3LYP) = -591.893257413 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231676 0.000728888 0.000458184 2 6 0.000253483 -0.001490343 -0.000497427 3 7 0.000252701 0.001563246 -0.000374590 4 6 -0.000234915 -0.000792999 0.000415211 5 8 -0.000000822 0.000001412 0.000005856 6 6 -0.000003349 -0.000000829 -0.000020525 7 6 0.000002461 0.000012987 0.000016214 8 6 -0.000016538 -0.000005530 -0.000015579 9 8 -0.000020271 0.000001292 -0.000002667 10 1 0.000001117 -0.000003228 -0.000002595 11 1 -0.000000389 -0.000000109 -0.000002620 12 1 0.000001663 -0.000001212 0.000006298 13 1 0.000000042 0.000002857 0.000007349 14 6 -0.000003081 -0.000002830 0.000005583 15 6 0.000019426 0.000015242 -0.000011145 16 6 -0.000035371 -0.000010414 -0.000009859 17 6 0.000007922 -0.000010367 0.000015686 18 1 -0.000001317 0.000001180 -0.000006100 19 1 0.000010735 0.000002112 0.000001648 20 1 -0.000005094 -0.000004889 0.000004976 21 1 0.000003121 0.000001559 0.000001245 22 1 0.000000152 -0.000008025 0.000004858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563246 RMS 0.000321856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835610 RMS 0.000119988 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 50 out of 61 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= -1.19D-07 DEPred=-9.65D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.31D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00064 0.00459 0.00905 0.01742 0.01826 Eigenvalues --- 0.01880 0.02145 0.02202 0.02266 0.02300 Eigenvalues --- 0.02667 0.02764 0.02839 0.03522 0.03640 Eigenvalues --- 0.04753 0.04944 0.05135 0.07479 0.08535 Eigenvalues --- 0.08978 0.10307 0.12726 0.14149 0.14743 Eigenvalues --- 0.15299 0.15936 0.17585 0.19534 0.20531 Eigenvalues --- 0.21590 0.21865 0.22495 0.24563 0.24799 Eigenvalues --- 0.25440 0.27479 0.28599 0.30412 0.34481 Eigenvalues --- 0.34547 0.34641 0.34762 0.34948 0.35576 Eigenvalues --- 0.35630 0.35750 0.35896 0.35963 0.37454 Eigenvalues --- 0.40703 0.42988 0.43163 0.46016 0.46952 Eigenvalues --- 0.48712 0.53518 0.92013 0.980301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.88579410D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23566 -0.26454 0.02889 Iteration 1 RMS(Cart)= 0.00020294 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62718 -0.00001 0.00000 -0.00001 -0.00000 2.62718 R2 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R3 2.04518 0.00001 0.00000 0.00001 0.00001 2.04520 R4 2.70660 -0.00001 0.00001 -0.00001 -0.00000 2.70660 R5 2.62724 -0.00001 -0.00000 -0.00002 -0.00002 2.62722 R6 2.65213 0.00001 -0.00001 0.00002 0.00001 2.65214 R7 2.65195 -0.00003 0.00002 -0.00004 -0.00001 2.65194 R8 2.27520 0.00000 -0.00000 0.00000 -0.00000 2.27520 R9 2.87439 -0.00000 0.00001 -0.00001 0.00000 2.87439 R10 2.89317 0.00000 -0.00001 -0.00001 -0.00002 2.89315 R11 2.06139 0.00000 0.00001 0.00000 0.00001 2.06140 R12 2.06139 0.00001 -0.00000 0.00001 0.00001 2.06140 R13 2.87448 0.00001 -0.00001 0.00003 0.00002 2.87450 R14 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R15 2.06154 -0.00000 0.00000 0.00000 0.00000 2.06154 R16 2.27527 -0.00000 -0.00001 0.00000 -0.00001 2.27527 R17 2.62868 0.00001 0.00000 0.00001 0.00001 2.62869 R18 2.04681 -0.00000 -0.00000 -0.00000 -0.00001 2.04681 R19 2.62876 -0.00001 -0.00000 -0.00002 -0.00002 2.62874 R20 2.04711 0.00000 0.00000 0.00000 0.00001 2.04712 R21 2.62589 0.00001 0.00000 0.00003 0.00003 2.62592 R22 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R23 2.04508 0.00000 -0.00001 0.00000 -0.00000 2.04508 A1 2.08667 -0.00001 0.00001 -0.00000 0.00001 2.08667 A2 2.09081 0.00001 -0.00001 0.00002 0.00001 2.09082 A3 2.10565 0.00000 0.00000 -0.00002 -0.00001 2.10564 A4 2.08806 -0.00003 -0.00003 -0.00007 -0.00010 2.08796 A5 2.10522 0.00001 -0.00000 0.00001 0.00000 2.10522 A6 2.08982 0.00003 0.00004 0.00006 0.00010 2.08992 A7 2.15289 0.00004 0.00009 0.00009 0.00018 2.15307 A8 2.15516 -0.00005 -0.00008 -0.00012 -0.00020 2.15496 A9 1.97435 0.00002 -0.00000 0.00003 0.00003 1.97438 A10 2.18152 0.00001 0.00003 0.00001 0.00004 2.18156 A11 1.88447 -0.00001 -0.00000 -0.00003 -0.00003 1.88444 A12 2.21719 0.00000 -0.00002 0.00002 -0.00001 2.21718 A13 1.84059 0.00000 0.00001 0.00002 0.00002 1.84062 A14 1.89127 -0.00000 -0.00003 0.00002 -0.00000 1.89127 A15 1.89399 -0.00000 0.00001 -0.00002 -0.00001 1.89398 A16 1.98260 0.00004 -0.00000 0.00002 0.00002 1.98262 A17 1.98346 -0.00004 0.00001 0.00001 0.00002 1.98348 A18 1.86874 -0.00000 0.00000 -0.00005 -0.00005 1.86869 A19 1.84080 0.00000 0.00000 -0.00001 -0.00001 1.84080 A20 1.98362 0.00004 0.00002 0.00002 0.00003 1.98365 A21 1.98244 -0.00004 -0.00001 0.00001 -0.00000 1.98244 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.89153 -0.00000 -0.00000 -0.00001 -0.00001 1.89152 A24 1.86861 -0.00000 -0.00000 -0.00001 -0.00002 1.86859 A25 1.88426 -0.00001 0.00000 -0.00001 -0.00001 1.88425 A26 2.18234 -0.00002 -0.00001 -0.00004 -0.00005 2.18229 A27 2.21659 0.00003 0.00001 0.00005 0.00006 2.21665 A28 2.09729 0.00000 -0.00001 -0.00000 -0.00001 2.09728 A29 2.08820 -0.00000 0.00000 -0.00000 0.00000 2.08821 A30 2.09768 0.00000 0.00001 0.00000 0.00001 2.09769 A31 2.09318 0.00000 0.00000 0.00000 0.00001 2.09319 A32 2.09512 -0.00001 0.00002 -0.00005 -0.00002 2.09509 A33 2.09489 0.00001 -0.00003 0.00005 0.00002 2.09490 A34 2.09770 -0.00001 0.00000 -0.00000 -0.00000 2.09770 A35 2.09747 0.00001 -0.00003 0.00007 0.00004 2.09751 A36 2.08801 -0.00001 0.00003 -0.00006 -0.00004 2.08798 A37 2.08626 -0.00000 -0.00000 -0.00000 -0.00000 2.08626 A38 2.09170 0.00001 0.00001 0.00002 0.00004 2.09174 A39 2.10519 -0.00001 -0.00001 -0.00002 -0.00004 2.10516 D1 -3.13808 -0.00016 0.00007 0.00005 0.00011 -3.13796 D2 -0.01021 0.00014 -0.00002 -0.00005 -0.00007 -0.01028 D3 0.01465 -0.00018 0.00008 0.00001 0.00009 0.01474 D4 -3.14067 0.00012 -0.00001 -0.00009 -0.00010 -3.14077 D5 0.00987 -0.00006 0.00001 0.00004 0.00005 0.00992 D6 -3.13501 -0.00004 -0.00001 0.00003 0.00002 -3.13500 D7 3.14023 -0.00004 0.00000 0.00008 0.00008 3.14031 D8 -0.00465 -0.00002 -0.00002 0.00006 0.00004 -0.00461 D9 -1.15192 0.00084 0.00000 0.00000 0.00000 -1.15192 D10 2.03510 0.00049 -0.00013 -0.00013 -0.00026 2.03484 D11 2.00328 0.00053 0.00008 0.00010 0.00018 2.00346 D12 -1.09289 0.00019 -0.00005 -0.00002 -0.00007 -1.09296 D13 0.00344 -0.00015 0.00001 0.00003 0.00004 0.00347 D14 -3.12934 -0.00012 0.00003 0.00004 0.00008 -3.12926 D15 3.13129 0.00016 -0.00008 -0.00007 -0.00015 3.13114 D16 -0.00149 0.00018 -0.00005 -0.00006 -0.00011 -0.00160 D17 0.02565 -0.00019 0.00001 -0.00002 -0.00001 0.02564 D18 -3.11780 -0.00018 -0.00000 -0.00004 -0.00004 -3.11784 D19 3.12605 0.00012 0.00013 0.00009 0.00021 3.12626 D20 -0.01740 0.00014 0.00011 0.00007 0.00018 -0.01721 D21 3.12475 0.00018 0.00006 0.00001 0.00008 3.12482 D22 -0.01703 0.00020 0.00006 -0.00001 0.00006 -0.01698 D23 0.02441 -0.00014 -0.00006 -0.00011 -0.00016 0.02425 D24 -3.11737 -0.00012 -0.00006 -0.00012 -0.00018 -3.11755 D25 0.00307 -0.00008 -0.00012 -0.00001 -0.00013 0.00294 D26 2.13169 -0.00003 -0.00013 0.00004 -0.00009 2.13160 D27 -2.12804 -0.00003 -0.00014 -0.00002 -0.00016 -2.12819 D28 -3.14043 -0.00006 -0.00013 -0.00002 -0.00016 -3.14059 D29 -1.01180 -0.00001 -0.00015 0.00003 -0.00012 -1.01192 D30 1.01165 -0.00001 -0.00015 -0.00004 -0.00019 1.01146 D31 0.01060 -0.00000 0.00008 -0.00005 0.00003 0.01063 D32 2.08274 0.00002 0.00009 -0.00004 0.00005 2.08279 D33 -2.05831 0.00002 0.00009 -0.00004 0.00006 -2.05825 D34 -2.05794 -0.00002 0.00011 -0.00010 0.00001 -2.05793 D35 0.01421 -0.00000 0.00012 -0.00010 0.00003 0.01424 D36 2.15634 -0.00000 0.00012 -0.00009 0.00003 2.15637 D37 2.08293 -0.00002 0.00011 -0.00006 0.00005 2.08298 D38 -2.12810 0.00000 0.00012 -0.00005 0.00006 -2.12804 D39 0.01403 0.00000 0.00012 -0.00005 0.00007 0.01410 D40 -0.02084 0.00008 -0.00002 0.00009 0.00007 -0.02077 D41 3.12095 0.00006 -0.00002 0.00011 0.00009 3.12104 D42 -2.15206 0.00003 -0.00004 0.00007 0.00003 -2.15203 D43 0.98972 0.00001 -0.00004 0.00009 0.00005 0.98978 D44 2.10786 0.00003 -0.00004 0.00010 0.00006 2.10792 D45 -1.03354 0.00001 -0.00004 0.00011 0.00008 -1.03346 D46 -0.00282 -0.00003 0.00000 0.00000 0.00000 -0.00281 D47 3.13764 0.00001 -0.00002 -0.00001 -0.00003 3.13762 D48 -3.14111 -0.00005 0.00002 0.00001 0.00004 -3.14107 D49 -0.00064 -0.00001 0.00001 0.00000 0.00001 -0.00064 D50 -0.00402 0.00003 -0.00001 -0.00002 -0.00004 -0.00405 D51 3.13817 0.00005 -0.00000 -0.00002 -0.00002 3.13815 D52 3.13871 -0.00001 0.00000 -0.00001 -0.00001 3.13870 D53 -0.00230 0.00001 0.00001 -0.00001 0.00001 -0.00229 D54 0.00371 0.00006 0.00001 0.00001 0.00002 0.00372 D55 3.13641 0.00004 -0.00002 -0.00001 -0.00002 3.13639 D56 -3.13847 0.00004 -0.00000 0.00000 0.00000 -3.13847 D57 -0.00577 0.00002 -0.00003 -0.00001 -0.00004 -0.00581 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.876384D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4323 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3903 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4034 -DE/DX = 0.0 ! ! R8 R(4,5) 1.204 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5211 -DE/DX = 0.0 ! ! R10 R(6,7) 1.531 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5211 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.204 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5572 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.7947 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.645 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6372 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6202 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3518 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4814 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 113.1221 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9918 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.9723 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.0358 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4581 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3618 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.5176 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.5945 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6439 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0708 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4702 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6528 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5853 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4981 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3769 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0634 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.9601 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.0388 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.0011 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.1659 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.6453 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1885 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.9304 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0414 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0281 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1894 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1763 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.6343 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5339 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.8455 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.6186 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.7986 -DE/DX = -0.0002 ! ! D2 D(14,1,2,17) -0.5851 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.8394 -DE/DX = -0.0002 ! ! D4 D(22,1,2,17) -179.9471 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.5653 -DE/DX = -0.0001 ! ! D6 D(2,1,14,21) -179.623 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.9218 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.2666 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -66.0 -DE/DX = 0.0008 ! ! D10 D(1,2,3,8) 116.6026 -DE/DX = 0.0005 ! ! D11 D(17,2,3,4) 114.7794 -DE/DX = 0.0005 ! ! D12 D(17,2,3,8) -62.618 -DE/DX = 0.0002 ! ! D13 D(1,2,17,16) 0.197 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.2979 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.4098 -DE/DX = 0.0002 ! ! D16 D(3,2,17,18) -0.0851 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) 1.4697 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.6365 -DE/DX = -0.0002 ! ! D19 D(8,3,4,5) 179.1095 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -0.9968 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.0349 -DE/DX = 0.0002 ! ! D22 D(2,3,8,9) -0.9759 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.3987 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.6122 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) 0.1756 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 122.137 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -121.9275 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -179.9334 -DE/DX = -0.0001 ! ! D29 D(5,4,6,12) -57.972 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.9634 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.6071 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.3324 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -117.9324 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -117.9112 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.8141 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.5493 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.3434 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -121.9313 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.8039 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -1.1939 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 178.8172 -DE/DX = 0.0001 ! ! D42 D(10,7,8,3) -123.3041 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 56.7071 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 120.7715 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -59.2174 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1614 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.7738 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) -179.9721 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0368 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.2301 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.8037 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8346 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1315 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.2123 -DE/DX = 0.0001 ! ! D55 D(15,16,17,18) 179.7032 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.8213 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.3304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01656851 RMS(Int)= 0.00737439 Iteration 2 RMS(Cart)= 0.00016887 RMS(Int)= 0.00737376 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00737376 Iteration 1 RMS(Cart)= 0.00975408 RMS(Int)= 0.00435079 Iteration 2 RMS(Cart)= 0.00574893 RMS(Int)= 0.00484824 Iteration 3 RMS(Cart)= 0.00338981 RMS(Int)= 0.00552288 Iteration 4 RMS(Cart)= 0.00199930 RMS(Int)= 0.00601057 Iteration 5 RMS(Cart)= 0.00117937 RMS(Int)= 0.00632192 Iteration 6 RMS(Cart)= 0.00069576 RMS(Int)= 0.00651258 Iteration 7 RMS(Cart)= 0.00041048 RMS(Int)= 0.00662726 Iteration 8 RMS(Cart)= 0.00024218 RMS(Int)= 0.00669565 Iteration 9 RMS(Cart)= 0.00014289 RMS(Int)= 0.00673624 Iteration 10 RMS(Cart)= 0.00008431 RMS(Int)= 0.00676027 Iteration 11 RMS(Cart)= 0.00004974 RMS(Int)= 0.00677448 Iteration 12 RMS(Cart)= 0.00002935 RMS(Int)= 0.00678288 Iteration 13 RMS(Cart)= 0.00001732 RMS(Int)= 0.00678783 Iteration 14 RMS(Cart)= 0.00001022 RMS(Int)= 0.00679076 Iteration 15 RMS(Cart)= 0.00000603 RMS(Int)= 0.00679248 Iteration 16 RMS(Cart)= 0.00000356 RMS(Int)= 0.00679350 Iteration 17 RMS(Cart)= 0.00000210 RMS(Int)= 0.00679410 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00679446 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00679467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095747 -0.665993 1.922332 2 6 0 0.006124 -0.011758 1.382931 3 7 0 1.247587 -0.008926 2.097206 4 6 0 1.396223 0.530264 3.384433 5 8 0 0.514388 1.041812 4.025079 6 6 0 2.847245 0.349847 3.803664 7 6 0 3.526218 -0.359951 2.629088 8 6 0 2.438733 -0.541900 1.581163 9 8 0 2.556274 -1.047740 0.494854 10 1 0 4.344869 0.206484 2.183161 11 1 0 3.921414 -1.343005 2.889044 12 1 0 3.264972 1.332585 4.026891 13 1 0 2.871398 -0.226236 4.729737 14 6 0 -2.305043 -0.650523 1.238022 15 6 0 -2.410439 0.012853 0.019881 16 6 0 -1.304669 0.669001 -0.511071 17 6 0 -0.094676 0.664216 0.172201 18 1 0 0.770046 1.172127 -0.234649 19 1 0 -1.382853 1.188861 -1.458088 20 1 0 -3.353501 0.021443 -0.513115 21 1 0 -3.164718 -1.158460 1.657833 22 1 0 -1.006642 -1.175002 2.873321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390358 0.000000 3 N 2.439986 1.432281 0.000000 4 C 3.127089 2.496433 1.403486 0.000000 5 O 3.151298 2.889513 2.314805 1.204051 0.000000 6 C 4.485369 3.750024 2.366353 1.521109 2.443371 7 C 4.685694 3.750361 2.366067 2.428973 3.603449 8 C 3.553076 2.497586 1.403279 2.342680 3.490554 9 O 3.939630 2.892267 2.315023 3.490772 4.582359 10 H 5.516299 4.417319 3.105953 3.200376 4.331630 11 H 5.154104 4.401147 3.091298 3.182945 4.311120 12 H 5.238259 4.406572 3.097286 2.132767 2.765911 13 H 4.879872 4.410999 3.100678 2.135012 2.767667 14 C 1.389574 2.402189 3.710933 4.438548 4.310554 15 C 2.410096 2.774578 4.206769 5.106721 5.065074 16 C 2.783399 2.401844 3.711699 4.742259 4.901491 17 C 2.415484 1.390313 2.441400 3.543891 3.918955 18 H 3.392998 2.145163 2.657156 3.728517 4.269382 19 H 3.866542 3.382622 4.581924 5.622012 5.803987 20 H 3.391375 3.857871 5.290058 6.165198 6.049539 21 H 2.143158 3.383007 4.580711 5.160923 4.897027 22 H 1.082317 2.144783 2.653985 2.990473 2.924780 6 7 8 9 10 6 C 0.000000 7 C 1.531158 0.000000 8 C 2.429322 1.521143 0.000000 9 O 3.603629 2.443113 1.204059 0.000000 10 H 2.211212 1.090820 2.134440 2.760893 0.000000 11 H 2.203660 1.090941 2.133229 2.771810 1.754565 12 H 1.090917 2.210606 3.190290 4.317810 2.415289 13 H 1.090902 2.204404 3.193801 4.325322 2.973788 14 C 5.842032 6.001925 4.757411 4.933811 6.771195 15 C 6.486434 6.495447 5.124434 5.100853 7.095876 16 C 5.996432 5.852932 4.456096 4.343498 6.276153 17 C 4.684149 4.494005 3.139753 3.172134 4.895206 18 H 4.615070 4.259664 3.003261 2.941190 4.422402 19 H 6.803213 6.572884 5.180454 4.932858 6.857883 20 H 7.562519 7.572941 6.184928 6.089713 8.158986 21 H 6.559214 6.808053 5.637792 5.839053 7.650683 22 H 4.247723 4.612025 3.733778 4.285753 5.569874 11 12 13 14 15 11 H 0.000000 12 H 2.980670 0.000000 13 H 2.395383 1.754656 0.000000 14 C 6.478748 6.537246 6.258405 0.000000 15 C 7.082571 7.071641 7.080798 1.391058 0.000000 16 C 6.551405 6.474185 6.760700 2.408572 1.391103 17 C 5.247776 5.156800 5.510140 2.783925 2.410443 18 H 5.100438 4.940762 5.569222 3.866133 3.394728 19 H 7.310482 7.190822 7.641356 3.391574 2.150190 20 H 8.146214 8.132339 8.142371 2.148786 1.083294 21 H 7.194666 7.290999 6.836690 1.083182 2.150302 22 H 4.930944 5.085804 4.402912 2.152934 3.394667 16 17 18 19 20 16 C 0.000000 17 C 1.389593 0.000000 18 H 2.152670 1.082239 0.000000 19 H 1.083146 2.143010 2.476299 0.000000 20 H 2.148732 3.391572 4.290135 2.477760 0.000000 21 H 3.391687 3.867094 4.949292 4.288813 2.478068 22 H 3.865654 3.392706 4.280783 4.948786 4.290358 21 22 21 H 0.000000 22 H 2.476889 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6189030 0.5969069 0.4883924 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5067357013 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.26D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005361 0.025826 -0.006975 Rot= 0.999980 -0.005282 0.000262 -0.003334 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893380222 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033553 -0.000532377 0.000089409 2 6 -0.000389816 0.001756063 0.001235140 3 7 -0.000534178 -0.000597650 -0.000736685 4 6 0.000128569 -0.000373820 0.000111087 5 8 0.000181806 -0.000051620 0.000185629 6 6 -0.000040168 -0.000114219 -0.000015599 7 6 -0.000028894 -0.000136165 0.000065155 8 6 0.000267048 0.000564287 0.000163993 9 8 0.000003115 -0.000098603 0.000030156 10 1 -0.000050614 0.000210178 0.000256707 11 1 0.000092688 -0.000044353 -0.000297571 12 1 0.000195306 -0.000098511 -0.000229538 13 1 -0.000161551 0.000223269 0.000130696 14 6 0.000146865 -0.000048332 -0.000120294 15 6 -0.000131027 0.000149612 0.000032850 16 6 0.000046043 -0.000161966 0.000025124 17 6 0.000395463 -0.000627725 -0.000764822 18 1 -0.000091107 -0.000121003 -0.000015625 19 1 0.000018906 0.000012338 0.000026008 20 1 -0.000001356 -0.000021826 -0.000011806 21 1 0.000050331 0.000034057 0.000011858 22 1 -0.000130983 0.000078366 -0.000171872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756063 RMS 0.000362525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773649 RMS 0.000175078 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00460 0.00905 0.01743 0.01825 Eigenvalues --- 0.01880 0.02145 0.02202 0.02266 0.02300 Eigenvalues --- 0.02667 0.02764 0.02839 0.03522 0.03641 Eigenvalues --- 0.04756 0.04939 0.05137 0.07480 0.08537 Eigenvalues --- 0.08979 0.10309 0.12728 0.14151 0.14741 Eigenvalues --- 0.15292 0.15936 0.17572 0.19527 0.20518 Eigenvalues --- 0.21598 0.21862 0.22499 0.24551 0.24791 Eigenvalues --- 0.25441 0.27482 0.28591 0.30407 0.34479 Eigenvalues --- 0.34546 0.34642 0.34762 0.34946 0.35576 Eigenvalues --- 0.35630 0.35750 0.35896 0.35964 0.37454 Eigenvalues --- 0.40698 0.42987 0.43163 0.46007 0.46952 Eigenvalues --- 0.48711 0.53501 0.92014 0.980281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51087343D-04 EMin= 6.36286223D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02485595 RMS(Int)= 0.00020743 Iteration 2 RMS(Cart)= 0.00041594 RMS(Int)= 0.00004272 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004272 Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000216 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62740 0.00015 0.00000 0.00072 0.00073 2.62813 R2 2.62591 -0.00004 0.00000 -0.00011 -0.00011 2.62581 R3 2.04528 -0.00020 0.00000 -0.00071 -0.00071 2.04457 R4 2.70662 -0.00012 0.00000 -0.00104 -0.00104 2.70558 R5 2.62731 0.00023 0.00000 0.00084 0.00086 2.62817 R6 2.65220 0.00026 0.00000 0.00105 0.00107 2.65327 R7 2.65181 0.00014 0.00000 0.00133 0.00134 2.65316 R8 2.27533 -0.00006 0.00000 -0.00000 -0.00000 2.27533 R9 2.87448 -0.00005 0.00000 -0.00068 -0.00068 2.87380 R10 2.89347 -0.00023 0.00000 -0.00113 -0.00116 2.89231 R11 2.06153 -0.00006 0.00000 -0.00010 -0.00010 2.06143 R12 2.06151 -0.00001 0.00000 -0.00011 -0.00011 2.06140 R13 2.87454 -0.00008 0.00000 -0.00072 -0.00072 2.87382 R14 2.06135 -0.00003 0.00000 -0.00004 -0.00004 2.06131 R15 2.06158 0.00000 0.00000 -0.00003 -0.00003 2.06155 R16 2.27534 0.00001 0.00000 0.00004 0.00004 2.27538 R17 2.62872 -0.00001 0.00000 -0.00010 -0.00012 2.62860 R18 2.04692 -0.00005 0.00000 -0.00009 -0.00009 2.04683 R19 2.62880 -0.00004 0.00000 -0.00005 -0.00007 2.62873 R20 2.04713 0.00001 0.00000 -0.00001 -0.00001 2.04712 R21 2.62595 -0.00006 0.00000 -0.00018 -0.00018 2.62577 R22 2.04685 -0.00002 0.00000 -0.00003 -0.00003 2.04682 R23 2.04514 -0.00012 0.00000 -0.00065 -0.00065 2.04448 A1 2.08679 -0.00009 0.00000 -0.00026 -0.00023 2.08656 A2 2.09086 0.00016 0.00000 0.00095 0.00093 2.09179 A3 2.10550 -0.00007 0.00000 -0.00073 -0.00074 2.10476 A4 2.08792 0.00022 0.00000 0.00074 0.00052 2.08844 A5 2.10502 -0.00004 0.00000 -0.00018 -0.00033 2.10469 A6 2.08997 -0.00017 0.00000 0.00025 0.00003 2.09000 A7 2.15309 0.00048 0.00000 0.00168 0.00149 2.15458 A8 2.15508 -0.00006 0.00000 0.00074 0.00056 2.15564 A9 1.97501 -0.00041 0.00000 -0.00248 -0.00260 1.97242 A10 2.18176 0.00021 0.00000 0.00055 0.00054 2.18230 A11 1.88413 0.00015 0.00000 0.00122 0.00125 1.88538 A12 2.21729 -0.00035 0.00000 -0.00177 -0.00179 2.21550 A13 1.84062 0.00006 0.00000 0.00007 0.00005 1.84067 A14 1.89106 0.00014 0.00000 -0.00023 -0.00023 1.89083 A15 1.89412 -0.00018 0.00000 -0.00010 -0.00010 1.89402 A16 1.98753 -0.00027 0.00000 -0.00473 -0.00473 1.98280 A17 1.97860 0.00024 0.00000 0.00501 0.00502 1.98362 A18 1.86871 0.00001 0.00000 -0.00005 -0.00004 1.86867 A19 1.84097 -0.00006 0.00000 -0.00013 -0.00015 1.84082 A20 1.98851 -0.00026 0.00000 -0.00472 -0.00471 1.98380 A21 1.97748 0.00028 0.00000 0.00512 0.00513 1.98261 A22 1.89339 0.00020 0.00000 0.00036 0.00036 1.89375 A23 1.89162 -0.00014 0.00000 -0.00051 -0.00051 1.89111 A24 1.86864 -0.00001 0.00000 -0.00013 -0.00012 1.86852 A25 1.88396 0.00027 0.00000 0.00125 0.00127 1.88523 A26 2.18243 -0.00011 0.00000 0.00037 0.00035 2.18278 A27 2.21680 -0.00016 0.00000 -0.00161 -0.00162 2.21517 A28 2.09727 0.00014 0.00000 0.00074 0.00074 2.09801 A29 2.08818 -0.00010 0.00000 -0.00076 -0.00075 2.08742 A30 2.09773 -0.00004 0.00000 0.00001 0.00002 2.09775 A31 2.09317 -0.00005 0.00000 -0.00065 -0.00068 2.09250 A32 2.09508 0.00002 0.00000 0.00039 0.00040 2.09548 A33 2.09493 0.00003 0.00000 0.00027 0.00028 2.09521 A34 2.09769 0.00005 0.00000 0.00072 0.00071 2.09840 A35 2.09753 -0.00000 0.00000 -0.00003 -0.00003 2.09750 A36 2.08796 -0.00005 0.00000 -0.00068 -0.00067 2.08728 A37 2.08633 -0.00001 0.00000 -0.00020 -0.00017 2.08616 A38 2.09166 0.00003 0.00000 0.00089 0.00088 2.09254 A39 2.10514 -0.00002 0.00000 -0.00070 -0.00071 2.10443 D1 3.12447 0.00028 0.00000 0.01970 0.01970 -3.13902 D2 0.00815 -0.00026 0.00000 -0.01761 -0.01760 -0.00945 D3 -0.00849 0.00033 0.00000 0.02404 0.02404 0.01555 D4 -3.12481 -0.00022 0.00000 -0.01327 -0.01327 -3.13807 D5 0.00262 0.00008 0.00000 0.00714 0.00714 0.00976 D6 -3.13990 0.00008 0.00000 0.00509 0.00508 -3.13481 D7 3.13550 0.00004 0.00000 0.00277 0.00277 3.13828 D8 -0.00701 0.00004 0.00000 0.00072 0.00072 -0.00629 D9 -1.04720 0.00011 0.00000 0.00000 -0.00000 -1.04720 D10 2.09668 0.00023 0.00000 0.03562 0.03565 2.13233 D11 2.06934 0.00066 0.00000 0.03698 0.03698 2.10632 D12 -1.06997 0.00077 0.00000 0.07260 0.07263 -0.99734 D13 -0.01496 0.00026 0.00000 0.01730 0.01729 0.00233 D14 3.13795 0.00027 0.00000 0.01727 0.01726 -3.12797 D15 -3.13125 -0.00029 0.00000 -0.02007 -0.02005 3.13189 D16 0.02167 -0.00028 0.00000 -0.02009 -0.02008 0.00159 D17 0.00109 0.00000 0.00000 0.02098 0.02097 0.02207 D18 -3.13997 0.00003 0.00000 0.01905 0.01904 -3.12093 D19 3.14061 -0.00010 0.00000 -0.01134 -0.01132 3.12930 D20 -0.00045 -0.00008 0.00000 -0.01327 -0.01325 -0.01370 D21 -3.13618 -0.00002 0.00000 -0.01837 -0.01835 3.12866 D22 0.00761 -0.00001 0.00000 -0.02087 -0.02085 -0.01324 D23 0.00749 0.00008 0.00000 0.01398 0.01397 0.02146 D24 -3.13191 0.00009 0.00000 0.01149 0.01146 -3.12045 D25 -0.00664 0.00004 0.00000 0.00688 0.00688 0.00024 D26 2.12772 -0.00017 0.00000 0.00120 0.00120 2.12892 D27 -2.13208 -0.00018 0.00000 0.00097 0.00097 -2.13111 D28 3.13549 0.00007 0.00000 0.00490 0.00490 3.14040 D29 -1.01334 -0.00015 0.00000 -0.00078 -0.00078 -1.01412 D30 1.01005 -0.00016 0.00000 -0.00101 -0.00101 1.00904 D31 0.01063 0.00000 0.00000 0.00108 0.00108 0.01171 D32 2.08530 0.00006 0.00000 -0.00120 -0.00120 2.08409 D33 -2.05577 0.00006 0.00000 -0.00102 -0.00102 -2.05679 D34 -2.06041 -0.00006 0.00000 0.00395 0.00395 -2.05645 D35 0.01426 -0.00001 0.00000 0.00167 0.00167 0.01593 D36 2.15638 -0.00001 0.00000 0.00185 0.00185 2.15823 D37 2.08046 -0.00004 0.00000 0.00376 0.00376 2.08422 D38 -2.12805 0.00001 0.00000 0.00148 0.00148 -2.12657 D39 0.01406 0.00001 0.00000 0.00166 0.00166 0.01572 D40 -0.01118 -0.00005 0.00000 -0.00870 -0.00871 -0.01989 D41 3.12816 -0.00006 0.00000 -0.00614 -0.00614 3.12202 D42 -2.14816 0.00019 0.00000 -0.00323 -0.00323 -2.15139 D43 0.99118 0.00017 0.00000 -0.00067 -0.00067 0.99052 D44 2.11181 0.00017 0.00000 -0.00301 -0.00301 2.10880 D45 -1.03203 0.00015 0.00000 -0.00044 -0.00044 -1.03247 D46 -0.00647 0.00010 0.00000 0.00348 0.00348 -0.00299 D47 3.13882 -0.00002 0.00000 -0.00127 -0.00127 3.13755 D48 3.13605 0.00010 0.00000 0.00555 0.00555 -3.14159 D49 -0.00184 -0.00002 0.00000 0.00079 0.00079 -0.00105 D50 -0.00040 -0.00010 0.00000 -0.00380 -0.00380 -0.00420 D51 -3.13897 -0.00011 0.00000 -0.00617 -0.00617 3.13805 D52 3.13749 0.00001 0.00000 0.00095 0.00095 3.13844 D53 -0.00108 0.00000 0.00000 -0.00142 -0.00142 -0.00249 D54 0.01103 -0.00007 0.00000 -0.00651 -0.00651 0.00452 D55 3.14121 -0.00009 0.00000 -0.00647 -0.00647 3.13474 D56 -3.13357 -0.00007 0.00000 -0.00415 -0.00415 -3.13772 D57 -0.00339 -0.00008 0.00000 -0.00412 -0.00411 -0.00750 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.085289 0.001800 NO RMS Displacement 0.024775 0.001200 NO Predicted change in Energy=-7.664141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112180 -0.648171 1.935607 2 6 0 -0.003690 -0.001460 1.399705 3 7 0 1.238257 -0.016517 2.111881 4 6 0 1.396321 0.511526 3.403217 5 8 0 0.517629 1.009443 4.058746 6 6 0 2.851918 0.337635 3.807785 7 6 0 3.527379 -0.347002 2.617156 8 6 0 2.433583 -0.520596 1.574955 9 8 0 2.549937 -1.002607 0.477713 10 1 0 4.335702 0.238057 2.176516 11 1 0 3.936099 -1.330532 2.853248 12 1 0 3.264079 1.321142 4.037611 13 1 0 2.888332 -0.247664 4.727590 14 6 0 -2.315588 -0.634767 1.241065 15 6 0 -2.407476 0.011245 0.012612 16 6 0 -1.291995 0.648874 -0.520485 17 6 0 -0.087484 0.647020 0.172232 18 1 0 0.785231 1.135757 -0.240080 19 1 0 -1.357456 1.150509 -1.478218 20 1 0 -3.345853 0.017031 -0.528620 21 1 0 -3.181074 -1.132794 1.660687 22 1 0 -1.034469 -1.146128 2.892995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390747 0.000000 3 N 2.440208 1.431730 0.000000 4 C 3.129114 2.497447 1.404052 0.000000 5 O 3.148282 2.892092 2.315639 1.204051 0.000000 6 C 4.493432 3.750776 2.367575 1.520748 2.441969 7 C 4.699013 3.751004 2.367405 2.428245 3.602321 8 C 3.566340 2.498101 1.403990 2.341737 3.490146 9 O 3.957547 2.893678 2.315898 3.490273 4.582839 10 H 5.524750 4.414875 3.108561 3.196802 4.326142 11 H 5.176177 4.404674 3.091053 3.185297 4.314469 12 H 5.239108 4.402968 3.098664 2.132242 2.764161 13 H 4.894862 4.415792 3.101308 2.134580 2.765484 14 C 1.389517 2.402315 3.710845 4.446027 4.320865 15 C 2.410504 2.775316 4.207026 5.120093 5.091546 16 C 2.783351 2.402040 3.711370 4.758292 4.937013 17 C 2.415991 1.390769 2.441333 3.557990 3.950000 18 H 3.393550 2.145823 2.657948 3.746560 4.308999 19 H 3.866472 3.382626 4.581319 5.640921 5.847547 20 H 3.391784 3.858606 5.290315 6.179974 6.079087 21 H 2.142607 3.382869 4.580408 5.166502 4.901048 22 H 1.081939 2.145387 2.655456 2.986115 2.900771 6 7 8 9 10 6 C 0.000000 7 C 1.530546 0.000000 8 C 2.428393 1.520760 0.000000 9 O 3.602335 2.441809 1.204082 0.000000 10 H 2.207390 1.090800 2.134359 2.759372 0.000000 11 H 2.206665 1.090927 2.132507 2.769864 1.754457 12 H 1.090863 2.206745 3.185341 4.310764 2.405229 13 H 1.090845 2.207301 3.196936 4.329654 2.973010 14 C 5.851216 6.009717 4.762262 4.938760 6.773223 15 C 6.493927 6.491109 5.114647 5.081354 7.085504 16 C 6.000233 5.836346 4.431530 4.299329 6.254083 17 C 4.685407 4.475821 3.112352 3.125792 4.873292 18 H 4.614478 4.228683 2.958872 2.863916 4.387670 19 H 6.805983 6.547995 5.146497 4.871272 6.826543 20 H 7.570968 7.567678 6.173811 6.067347 8.146957 21 H 6.570326 6.821704 5.648585 5.853278 7.658149 22 H 4.259389 4.639521 3.762433 4.324599 5.591784 11 12 13 14 15 11 H 0.000000 12 H 2.980889 0.000000 13 H 2.404907 1.754540 0.000000 14 C 6.493598 6.540560 6.275865 0.000000 15 C 7.078878 7.076933 7.095325 1.390997 0.000000 16 C 6.529402 6.479659 6.769136 2.408015 1.391065 17 C 5.223770 5.160287 5.514274 2.783852 2.410819 18 H 5.057592 4.947494 5.569079 3.865698 3.394371 19 H 7.275911 7.198060 7.648114 3.391125 2.150125 20 H 8.141239 8.138941 8.158607 2.148970 1.083290 21 H 7.219104 7.294626 6.857626 1.083134 2.150217 22 H 4.974146 5.086755 4.422821 2.152121 3.394299 16 17 18 19 20 16 C 0.000000 17 C 1.389499 0.000000 18 H 2.151870 1.081895 0.000000 19 H 1.083132 2.142502 2.474734 0.000000 20 H 2.148866 3.391909 4.289598 2.477949 0.000000 21 H 3.391235 3.866980 4.948819 4.288564 2.478369 22 H 3.865255 3.393333 4.281877 4.948370 4.289858 21 22 21 H 0.000000 22 H 2.475212 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188688 0.5987692 0.4866164 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5748989449 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.004483 0.019939 0.006976 Rot= 0.999993 -0.003330 -0.000227 -0.001602 Ang= -0.42 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893452734 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226297 0.000606491 0.000381929 2 6 0.000236789 -0.001283929 -0.000357680 3 7 0.000182086 0.001346050 -0.000392365 4 6 -0.000149808 -0.000704140 0.000323277 5 8 -0.000019498 0.000001762 0.000001696 6 6 -0.000007293 0.000010964 -0.000018878 7 6 0.000019896 -0.000004635 0.000011032 8 6 -0.000016353 0.000022808 0.000080504 9 8 0.000032710 -0.000035034 -0.000013684 10 1 -0.000006725 0.000002437 -0.000002991 11 1 -0.000000310 -0.000001102 0.000001922 12 1 0.000007933 -0.000004961 0.000003150 13 1 -0.000004022 0.000000931 0.000005829 14 6 0.000029947 0.000000196 0.000011529 15 6 0.000003233 0.000017020 -0.000044533 16 6 -0.000050941 -0.000009829 0.000033997 17 6 0.000004816 0.000044747 -0.000035198 18 1 -0.000039413 -0.000013291 0.000003566 19 1 0.000010762 0.000008319 0.000000880 20 1 -0.000004784 -0.000006916 0.000007077 21 1 0.000001405 -0.000001326 0.000000347 22 1 -0.000004133 0.000003436 -0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346050 RMS 0.000276423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693952 RMS 0.000102611 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 51 out of 61 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= -7.25D-05 DEPred=-7.66D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.8719D+00 3.5061D-01 Trust test= 9.46D-01 RLast= 1.17D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00478 0.00918 0.01746 0.01823 Eigenvalues --- 0.01883 0.02144 0.02202 0.02266 0.02300 Eigenvalues --- 0.02668 0.02766 0.02839 0.03522 0.03642 Eigenvalues --- 0.04754 0.04943 0.05134 0.07480 0.08536 Eigenvalues --- 0.08981 0.10279 0.12718 0.14158 0.14743 Eigenvalues --- 0.15323 0.15937 0.17638 0.19552 0.20565 Eigenvalues --- 0.21600 0.21865 0.22467 0.24567 0.24796 Eigenvalues --- 0.25432 0.27470 0.28598 0.30406 0.34481 Eigenvalues --- 0.34547 0.34642 0.34762 0.34949 0.35576 Eigenvalues --- 0.35630 0.35750 0.35890 0.35967 0.37464 Eigenvalues --- 0.40704 0.42986 0.43162 0.46010 0.46949 Eigenvalues --- 0.48707 0.53502 0.92013 0.980311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.29816195D-07 EMin= 6.36233272D-04 Quartic linear search produced a step of -0.04472. Iteration 1 RMS(Cart)= 0.00191059 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62813 0.00003 -0.00003 0.00013 0.00010 2.62823 R2 2.62581 -0.00001 0.00000 -0.00008 -0.00008 2.62573 R3 2.04457 -0.00000 0.00003 -0.00003 -0.00000 2.04457 R4 2.70558 0.00003 0.00005 -0.00004 0.00000 2.70558 R5 2.62817 0.00004 -0.00004 0.00007 0.00003 2.62820 R6 2.65327 0.00002 -0.00005 0.00023 0.00018 2.65345 R7 2.65316 0.00002 -0.00006 -0.00009 -0.00015 2.65300 R8 2.27533 0.00002 0.00000 0.00000 0.00000 2.27533 R9 2.87380 -0.00001 0.00003 -0.00009 -0.00006 2.87374 R10 2.89231 -0.00002 0.00005 -0.00011 -0.00006 2.89225 R11 2.06143 -0.00000 0.00000 -0.00001 -0.00000 2.06143 R12 2.06140 0.00000 0.00000 0.00002 0.00002 2.06142 R13 2.87382 0.00001 0.00003 0.00005 0.00009 2.87391 R14 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R15 2.06155 0.00000 0.00000 -0.00002 -0.00001 2.06154 R16 2.27538 0.00003 -0.00000 0.00005 0.00005 2.27543 R17 2.62860 0.00001 0.00001 0.00007 0.00007 2.62867 R18 2.04683 -0.00000 0.00000 -0.00001 -0.00001 2.04682 R19 2.62873 -0.00003 0.00000 -0.00013 -0.00013 2.62860 R20 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R21 2.62577 0.00002 0.00001 0.00008 0.00009 2.62586 R22 2.04682 0.00000 0.00000 0.00001 0.00001 2.04683 R23 2.04448 -0.00004 0.00003 -0.00010 -0.00007 2.04441 A1 2.08656 0.00001 0.00001 0.00001 0.00001 2.08658 A2 2.09179 0.00000 -0.00004 0.00006 0.00002 2.09181 A3 2.10476 -0.00001 0.00003 -0.00006 -0.00003 2.10473 A4 2.08844 -0.00008 -0.00002 -0.00025 -0.00026 2.08817 A5 2.10469 -0.00003 0.00001 -0.00013 -0.00011 2.10458 A6 2.09000 0.00011 -0.00000 0.00037 0.00038 2.09038 A7 2.15458 -0.00011 -0.00007 -0.00046 -0.00052 2.15407 A8 2.15564 0.00015 -0.00003 0.00072 0.00070 2.15634 A9 1.97242 -0.00004 0.00012 -0.00019 -0.00007 1.97234 A10 2.18230 -0.00003 -0.00002 -0.00008 -0.00011 2.18219 A11 1.88538 0.00003 -0.00006 0.00012 0.00006 1.88544 A12 2.21550 -0.00000 0.00008 -0.00003 0.00005 2.21555 A13 1.84067 -0.00000 -0.00000 -0.00002 -0.00002 1.84065 A14 1.89083 0.00001 0.00001 0.00014 0.00015 1.89098 A15 1.89402 -0.00000 0.00000 -0.00012 -0.00012 1.89390 A16 1.98280 0.00003 0.00021 -0.00018 0.00003 1.98282 A17 1.98362 -0.00003 -0.00022 0.00026 0.00004 1.98366 A18 1.86867 -0.00000 0.00000 -0.00007 -0.00007 1.86860 A19 1.84082 0.00000 0.00001 0.00001 0.00001 1.84084 A20 1.98380 0.00004 0.00021 -0.00027 -0.00006 1.98374 A21 1.98261 -0.00004 -0.00023 0.00031 0.00008 1.98269 A22 1.89375 -0.00001 -0.00002 -0.00009 -0.00011 1.89364 A23 1.89111 0.00000 0.00002 -0.00003 -0.00000 1.89111 A24 1.86852 0.00000 0.00001 0.00006 0.00006 1.86858 A25 1.88523 0.00001 -0.00006 0.00012 0.00006 1.88530 A26 2.18278 0.00003 -0.00002 0.00010 0.00008 2.18287 A27 2.21517 -0.00005 0.00007 -0.00022 -0.00015 2.21502 A28 2.09801 0.00002 -0.00003 0.00013 0.00010 2.09810 A29 2.08742 -0.00001 0.00003 -0.00010 -0.00006 2.08736 A30 2.09775 -0.00001 -0.00000 -0.00003 -0.00003 2.09771 A31 2.09250 -0.00001 0.00003 -0.00013 -0.00009 2.09240 A32 2.09548 -0.00000 -0.00002 -0.00003 -0.00005 2.09543 A33 2.09521 0.00002 -0.00001 0.00016 0.00015 2.09535 A34 2.09840 0.00002 -0.00003 0.00009 0.00005 2.09846 A35 2.09750 0.00000 0.00000 0.00013 0.00013 2.09763 A36 2.08728 -0.00002 0.00003 -0.00022 -0.00019 2.08710 A37 2.08616 -0.00000 0.00001 0.00003 0.00004 2.08620 A38 2.09254 0.00002 -0.00004 0.00012 0.00008 2.09262 A39 2.10443 -0.00001 0.00003 -0.00015 -0.00012 2.10431 D1 -3.13902 -0.00015 -0.00088 0.00032 -0.00056 -3.13958 D2 -0.00945 0.00013 0.00079 -0.00034 0.00045 -0.00900 D3 0.01555 -0.00017 -0.00107 0.00037 -0.00070 0.01484 D4 -3.13807 0.00011 0.00059 -0.00029 0.00031 -3.13777 D5 0.00976 -0.00006 -0.00032 -0.00004 -0.00035 0.00940 D6 -3.13481 -0.00004 -0.00023 0.00002 -0.00021 -3.13503 D7 3.13828 -0.00004 -0.00012 -0.00009 -0.00021 3.13807 D8 -0.00629 -0.00002 -0.00003 -0.00004 -0.00007 -0.00636 D9 -1.04720 0.00069 0.00000 0.00000 0.00000 -1.04720 D10 2.13233 0.00039 -0.00159 -0.00229 -0.00388 2.12844 D11 2.10632 0.00042 -0.00165 0.00065 -0.00100 2.10532 D12 -0.99734 0.00011 -0.00325 -0.00164 -0.00488 -1.00223 D13 0.00233 -0.00012 -0.00077 0.00057 -0.00021 0.00212 D14 -3.12797 -0.00011 -0.00077 0.00038 -0.00040 -3.12836 D15 3.13189 0.00015 0.00090 -0.00009 0.00080 3.13269 D16 0.00159 0.00016 0.00090 -0.00028 0.00061 0.00220 D17 0.02207 -0.00018 -0.00094 -0.00069 -0.00162 0.02044 D18 -3.12093 -0.00016 -0.00085 -0.00071 -0.00156 -3.12249 D19 3.12930 0.00010 0.00051 0.00141 0.00191 3.13121 D20 -0.01370 0.00012 0.00059 0.00138 0.00197 -0.01173 D21 3.12866 0.00015 0.00082 0.00051 0.00133 3.13000 D22 -0.01324 0.00016 0.00093 0.00028 0.00121 -0.01203 D23 0.02146 -0.00012 -0.00062 -0.00156 -0.00218 0.01928 D24 -3.12045 -0.00011 -0.00051 -0.00179 -0.00230 -3.12275 D25 0.00024 -0.00007 -0.00031 -0.00062 -0.00093 -0.00069 D26 2.12892 -0.00003 -0.00005 -0.00078 -0.00083 2.12809 D27 -2.13111 -0.00003 -0.00004 -0.00085 -0.00090 -2.13201 D28 3.14040 -0.00005 -0.00022 -0.00065 -0.00087 3.13953 D29 -1.01412 -0.00001 0.00003 -0.00080 -0.00077 -1.01488 D30 1.00904 -0.00001 0.00005 -0.00088 -0.00083 1.00821 D31 0.01171 0.00000 -0.00005 -0.00026 -0.00031 0.01140 D32 2.08409 0.00002 0.00005 -0.00052 -0.00046 2.08363 D33 -2.05679 0.00002 0.00005 -0.00040 -0.00036 -2.05715 D34 -2.05645 -0.00002 -0.00018 -0.00032 -0.00050 -2.05695 D35 0.01593 -0.00000 -0.00007 -0.00058 -0.00065 0.01528 D36 2.15823 -0.00000 -0.00008 -0.00046 -0.00055 2.15769 D37 2.08422 -0.00002 -0.00017 -0.00028 -0.00045 2.08377 D38 -2.12657 -0.00000 -0.00007 -0.00054 -0.00061 -2.12718 D39 0.01572 -0.00000 -0.00007 -0.00042 -0.00050 0.01522 D40 -0.01989 0.00007 0.00039 0.00106 0.00145 -0.01844 D41 3.12202 0.00006 0.00027 0.00130 0.00157 3.12359 D42 -2.15139 0.00002 0.00014 0.00142 0.00157 -2.14983 D43 0.99052 0.00002 0.00003 0.00166 0.00169 0.99221 D44 2.10880 0.00002 0.00013 0.00142 0.00155 2.11035 D45 -1.03247 0.00001 0.00002 0.00166 0.00168 -1.03080 D46 -0.00299 -0.00003 -0.00016 0.00018 0.00002 -0.00297 D47 3.13755 0.00001 0.00006 0.00005 0.00010 3.13766 D48 -3.14159 -0.00005 -0.00025 0.00012 -0.00012 3.14147 D49 -0.00105 -0.00001 -0.00004 -0.00000 -0.00004 -0.00109 D50 -0.00420 0.00003 0.00017 0.00006 0.00023 -0.00397 D51 3.13805 0.00005 0.00028 -0.00006 0.00021 3.13826 D52 3.13844 -0.00000 -0.00004 0.00018 0.00014 3.13858 D53 -0.00249 0.00001 0.00006 0.00006 0.00013 -0.00237 D54 0.00452 0.00004 0.00029 -0.00043 -0.00013 0.00439 D55 3.13474 0.00003 0.00029 -0.00023 0.00006 3.13480 D56 -3.13772 0.00003 0.00019 -0.00030 -0.00012 -3.13784 D57 -0.00750 0.00002 0.00018 -0.00011 0.00007 -0.00743 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008037 0.001800 NO RMS Displacement 0.001911 0.001200 NO Predicted change in Energy=-4.335740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110686 -0.648834 1.934631 2 6 0 -0.002940 -0.001016 1.398395 3 7 0 1.239156 -0.015351 2.110329 4 6 0 1.396379 0.512660 3.401883 5 8 0 0.517296 1.011041 4.056536 6 6 0 2.851498 0.338111 3.807769 7 6 0 3.527384 -0.348074 2.618316 8 6 0 2.434157 -0.522246 1.575546 9 8 0 2.550856 -1.006860 0.479462 10 1 0 4.336158 0.236253 2.177533 11 1 0 3.935552 -1.331533 2.855619 12 1 0 3.264289 1.321451 4.037165 13 1 0 2.886631 -0.246419 4.728127 14 6 0 -2.314543 -0.635767 1.240944 15 6 0 -2.407944 0.011343 0.013140 16 6 0 -1.293412 0.650377 -0.520085 17 6 0 -0.088276 0.648651 0.171638 18 1 0 0.783605 1.138584 -0.240918 19 1 0 -1.359866 1.153093 -1.477188 20 1 0 -3.346789 0.016864 -0.527283 21 1 0 -3.179319 -1.134830 1.660786 22 1 0 -1.031986 -1.147498 2.891569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390797 0.000000 3 N 2.440068 1.431733 0.000000 4 C 3.128462 2.497183 1.404146 0.000000 5 O 3.147697 2.891474 2.315661 1.204052 0.000000 6 C 4.492395 3.750721 2.367675 1.520718 2.441970 7 C 4.697827 3.751246 2.367434 2.428173 3.602264 8 C 3.565232 2.498501 1.403910 2.341692 3.490077 9 O 3.956336 2.894484 2.315896 3.490316 4.582876 10 H 5.523630 4.414875 3.107932 3.196519 4.326044 11 H 5.174825 4.405167 3.091657 3.185413 4.314433 12 H 5.238614 4.403046 3.098532 2.132326 2.764543 13 H 4.893271 4.415536 3.101682 2.134473 2.765138 14 C 1.389476 2.402334 3.710731 4.445164 4.319589 15 C 2.410568 2.775450 4.207167 5.119352 5.089742 16 C 2.783337 2.402123 3.711626 4.757706 4.934998 17 C 2.415975 1.390785 2.441618 3.557693 3.948478 18 H 3.393554 2.145854 2.658468 3.746635 4.307586 19 H 3.866464 3.382631 4.581534 5.640246 5.845171 20 H 3.391803 3.858740 5.290456 6.179142 6.077083 21 H 2.142527 3.382863 4.580201 5.165525 4.899933 22 H 1.081938 2.145443 2.655217 2.985548 2.901157 6 7 8 9 10 6 C 0.000000 7 C 1.530513 0.000000 8 C 2.428417 1.520806 0.000000 9 O 3.602355 2.441783 1.204106 0.000000 10 H 2.207320 1.090798 2.134319 2.759724 0.000000 11 H 2.206688 1.090920 2.132538 2.769281 1.754491 12 H 1.090861 2.206732 3.185578 4.311296 2.405159 13 H 1.090857 2.207307 3.196808 4.329224 2.973152 14 C 5.850214 6.008997 4.761828 4.938591 6.772698 15 C 6.493667 6.491860 5.115835 5.083689 7.086472 16 C 6.000676 5.838368 4.434127 4.303943 6.256253 17 C 4.686167 4.478023 3.115225 3.130574 4.875377 18 H 4.616146 4.232457 2.963481 2.871420 4.391326 19 H 6.806655 6.550715 5.149811 4.877256 6.829515 20 H 7.570643 7.568502 6.175100 6.069906 8.148118 21 H 6.568854 6.820243 5.647445 5.852078 7.656976 22 H 4.257687 4.636982 3.759921 4.321435 5.589417 11 12 13 14 15 11 H 0.000000 12 H 2.980767 0.000000 13 H 2.404994 1.754500 0.000000 14 C 6.492685 6.540101 6.274093 0.000000 15 C 7.079756 7.076961 7.094368 1.391035 0.000000 16 C 6.531876 6.480085 6.769101 2.407924 1.390998 17 C 5.226478 5.160877 5.514782 2.783777 2.410839 18 H 5.062093 4.948659 5.570670 3.865586 3.394289 19 H 7.279288 7.198558 7.648353 3.391117 2.150149 20 H 8.142155 8.138948 8.157461 2.148973 1.083290 21 H 7.217181 7.293872 6.855188 1.083129 2.150225 22 H 4.971076 5.085870 4.420457 2.152065 3.394337 16 17 18 19 20 16 C 0.000000 17 C 1.389545 0.000000 18 H 2.151808 1.081855 0.000000 19 H 1.083138 2.142436 2.474478 0.000000 20 H 2.148894 3.391984 4.289570 2.478144 0.000000 21 H 3.391136 3.866900 4.948702 4.288576 2.478324 22 H 3.865240 3.393342 4.281940 4.948360 4.289825 21 22 21 H 0.000000 22 H 2.475081 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6188825 0.5985643 0.4866923 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5519818161 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000473 -0.001383 -0.000498 Rot= 1.000000 0.000238 0.000029 0.000144 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893453121 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192129 0.000601096 0.000338039 2 6 0.000187193 -0.001251593 -0.000365534 3 7 0.000170912 0.001308532 -0.000256253 4 6 -0.000165413 -0.000653907 0.000274425 5 8 -0.000000449 0.000000324 0.000003330 6 6 -0.000009485 -0.000001754 0.000004078 7 6 0.000000996 -0.000006422 -0.000006805 8 6 0.000006653 0.000001708 -0.000003762 9 8 0.000000343 0.000002040 -0.000003615 10 1 0.000000547 0.000001079 -0.000001592 11 1 0.000000688 0.000001872 0.000000978 12 1 -0.000000535 0.000001554 -0.000000998 13 1 0.000002100 -0.000000985 -0.000001266 14 6 -0.000001928 0.000000298 0.000000740 15 6 -0.000007166 -0.000006215 0.000003360 16 6 0.000011237 0.000002261 0.000004329 17 6 0.000001226 -0.000000522 0.000006688 18 1 0.000003884 0.000000938 0.000002151 19 1 -0.000001772 -0.000000010 0.000000075 20 1 0.000000356 -0.000000098 0.000002915 21 1 -0.000005279 -0.000002931 -0.000000231 22 1 -0.000001979 0.000002736 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308532 RMS 0.000263592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671069 RMS 0.000096129 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 51 out of 61 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= -3.87D-07 DEPred=-4.34D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 9.57D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00510 0.00920 0.01736 0.01822 Eigenvalues --- 0.01876 0.02143 0.02201 0.02266 0.02299 Eigenvalues --- 0.02666 0.02766 0.02839 0.03520 0.03648 Eigenvalues --- 0.04757 0.04945 0.05134 0.07481 0.08536 Eigenvalues --- 0.08980 0.10300 0.12737 0.14150 0.14744 Eigenvalues --- 0.15465 0.15938 0.17962 0.19665 0.20597 Eigenvalues --- 0.21676 0.21931 0.22476 0.24705 0.24883 Eigenvalues --- 0.25422 0.27448 0.28596 0.30416 0.34481 Eigenvalues --- 0.34548 0.34638 0.34761 0.34947 0.35576 Eigenvalues --- 0.35633 0.35755 0.35899 0.35969 0.37413 Eigenvalues --- 0.40694 0.42997 0.43160 0.46147 0.46979 Eigenvalues --- 0.48862 0.53258 0.91986 0.980251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.64792024D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91222 0.08778 Iteration 1 RMS(Cart)= 0.00015448 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62823 0.00001 -0.00001 0.00002 0.00001 2.62823 R2 2.62573 0.00000 0.00001 0.00000 0.00001 2.62574 R3 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04456 R4 2.70558 0.00000 -0.00000 0.00001 0.00001 2.70560 R5 2.62820 -0.00001 -0.00000 -0.00002 -0.00002 2.62818 R6 2.65345 -0.00001 -0.00002 -0.00003 -0.00004 2.65341 R7 2.65300 0.00001 0.00001 0.00002 0.00004 2.65304 R8 2.27533 0.00000 -0.00000 0.00001 0.00001 2.27533 R9 2.87374 -0.00000 0.00001 -0.00002 -0.00001 2.87373 R10 2.89225 0.00001 0.00001 0.00001 0.00002 2.89227 R11 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R12 2.06142 -0.00000 -0.00000 0.00000 0.00000 2.06142 R13 2.87391 -0.00000 -0.00001 -0.00001 -0.00002 2.87389 R14 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R15 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 R16 2.27543 0.00000 -0.00000 0.00000 -0.00000 2.27543 R17 2.62867 -0.00000 -0.00001 -0.00000 -0.00001 2.62866 R18 2.04682 0.00001 0.00000 0.00001 0.00001 2.04683 R19 2.62860 0.00001 0.00001 0.00001 0.00002 2.62863 R20 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R21 2.62586 -0.00000 -0.00001 -0.00000 -0.00001 2.62585 R22 2.04683 0.00000 -0.00000 0.00000 0.00000 2.04683 R23 2.04441 0.00000 0.00001 -0.00000 0.00001 2.04442 A1 2.08658 0.00000 -0.00000 0.00001 0.00001 2.08658 A2 2.09181 0.00000 -0.00000 0.00001 0.00001 2.09182 A3 2.10473 -0.00000 0.00000 -0.00002 -0.00002 2.10471 A4 2.08817 0.00001 0.00002 0.00001 0.00003 2.08820 A5 2.10458 0.00000 0.00001 0.00000 0.00001 2.10459 A6 2.09038 -0.00001 -0.00003 -0.00001 -0.00004 2.09034 A7 2.15407 0.00001 0.00005 0.00002 0.00007 2.15413 A8 2.15634 -0.00001 -0.00006 -0.00002 -0.00008 2.15625 A9 1.97234 0.00001 0.00001 -0.00000 0.00000 1.97235 A10 2.18219 0.00000 0.00001 0.00000 0.00001 2.18220 A11 1.88544 -0.00000 -0.00001 0.00000 -0.00000 1.88544 A12 2.21555 -0.00000 -0.00000 -0.00001 -0.00001 2.21554 A13 1.84065 0.00000 0.00000 0.00001 0.00001 1.84066 A14 1.89098 -0.00000 -0.00001 0.00000 -0.00001 1.89097 A15 1.89390 0.00000 0.00001 0.00000 0.00001 1.89391 A16 1.98282 0.00003 -0.00000 0.00000 0.00000 1.98282 A17 1.98366 -0.00003 -0.00000 -0.00002 -0.00002 1.98364 A18 1.86860 0.00000 0.00001 -0.00000 0.00000 1.86860 A19 1.84084 -0.00000 -0.00000 -0.00001 -0.00001 1.84083 A20 1.98374 0.00003 0.00001 0.00001 0.00001 1.98375 A21 1.98269 -0.00003 -0.00001 -0.00001 -0.00002 1.98268 A22 1.89364 -0.00000 0.00001 -0.00001 0.00000 1.89364 A23 1.89111 0.00000 0.00000 0.00002 0.00002 1.89113 A24 1.86858 -0.00000 -0.00001 -0.00000 -0.00001 1.86858 A25 1.88530 -0.00000 -0.00001 0.00000 -0.00000 1.88529 A26 2.18287 0.00000 -0.00001 -0.00000 -0.00001 2.18286 A27 2.21502 0.00000 0.00001 -0.00000 0.00001 2.21504 A28 2.09810 -0.00001 -0.00001 -0.00001 -0.00002 2.09808 A29 2.08736 0.00001 0.00001 0.00002 0.00003 2.08739 A30 2.09771 0.00000 0.00000 -0.00001 -0.00001 2.09771 A31 2.09240 0.00000 0.00001 -0.00000 0.00001 2.09241 A32 2.09543 -0.00000 0.00000 -0.00002 -0.00001 2.09542 A33 2.09535 0.00000 -0.00001 0.00002 0.00001 2.09536 A34 2.09846 0.00000 -0.00000 0.00002 0.00001 2.09847 A35 2.09763 -0.00000 -0.00001 -0.00000 -0.00001 2.09762 A36 2.08710 -0.00000 0.00002 -0.00001 0.00000 2.08710 A37 2.08620 -0.00000 -0.00000 -0.00001 -0.00002 2.08619 A38 2.09262 -0.00000 -0.00001 -0.00001 -0.00002 2.09260 A39 2.10431 0.00001 0.00001 0.00002 0.00003 2.10434 D1 -3.13958 -0.00013 0.00005 -0.00009 -0.00004 -3.13962 D2 -0.00900 0.00012 -0.00004 0.00009 0.00005 -0.00895 D3 0.01484 -0.00015 0.00006 -0.00006 -0.00000 0.01484 D4 -3.13777 0.00010 -0.00003 0.00012 0.00009 -3.13767 D5 0.00940 -0.00005 0.00003 -0.00005 -0.00002 0.00938 D6 -3.13503 -0.00003 0.00002 -0.00003 -0.00001 -3.13504 D7 3.13807 -0.00003 0.00002 -0.00008 -0.00006 3.13801 D8 -0.00636 -0.00002 0.00001 -0.00006 -0.00005 -0.00641 D9 -1.04720 0.00067 -0.00000 0.00000 0.00000 -1.04720 D10 2.12844 0.00040 0.00034 0.00007 0.00042 2.12886 D11 2.10532 0.00042 0.00009 -0.00018 -0.00009 2.10522 D12 -1.00223 0.00015 0.00043 -0.00011 0.00032 -1.00191 D13 0.00212 -0.00012 0.00002 -0.00007 -0.00005 0.00207 D14 -3.12836 -0.00010 0.00003 -0.00009 -0.00005 -3.12842 D15 3.13269 0.00013 -0.00007 0.00012 0.00005 3.13273 D16 0.00220 0.00015 -0.00005 0.00010 0.00004 0.00224 D17 0.02044 -0.00016 0.00014 -0.00000 0.00014 0.02059 D18 -3.12249 -0.00014 0.00014 -0.00003 0.00011 -3.12238 D19 3.13121 0.00009 -0.00017 -0.00007 -0.00024 3.13097 D20 -0.01173 0.00010 -0.00017 -0.00009 -0.00027 -0.01199 D21 3.13000 0.00014 -0.00012 -0.00000 -0.00012 3.12988 D22 -0.01203 0.00016 -0.00011 0.00000 -0.00010 -0.01213 D23 0.01928 -0.00011 0.00019 0.00006 0.00026 0.01953 D24 -3.12275 -0.00009 0.00020 0.00007 0.00027 -3.12247 D25 -0.00069 -0.00006 0.00008 0.00008 0.00016 -0.00052 D26 2.12809 -0.00002 0.00007 0.00009 0.00016 2.12825 D27 -2.13201 -0.00002 0.00008 0.00009 0.00017 -2.13183 D28 3.13953 -0.00005 0.00008 0.00006 0.00013 3.13966 D29 -1.01488 -0.00001 0.00007 0.00007 0.00013 -1.01475 D30 1.00821 -0.00001 0.00007 0.00007 0.00014 1.00835 D31 0.01140 -0.00000 0.00003 -0.00004 -0.00002 0.01138 D32 2.08363 0.00001 0.00004 -0.00006 -0.00002 2.08361 D33 -2.05715 0.00001 0.00003 -0.00006 -0.00003 -2.05718 D34 -2.05695 -0.00001 0.00004 -0.00005 -0.00001 -2.05696 D35 0.01528 -0.00000 0.00006 -0.00007 -0.00001 0.01527 D36 2.15769 -0.00000 0.00005 -0.00007 -0.00002 2.15766 D37 2.08377 -0.00001 0.00004 -0.00004 -0.00000 2.08377 D38 -2.12718 0.00000 0.00005 -0.00006 -0.00000 -2.12718 D39 0.01522 0.00000 0.00004 -0.00006 -0.00002 0.01521 D40 -0.01844 0.00006 -0.00013 -0.00001 -0.00014 -0.01858 D41 3.12359 0.00004 -0.00014 -0.00002 -0.00015 3.12344 D42 -2.14983 0.00002 -0.00014 -0.00001 -0.00014 -2.14997 D43 0.99221 0.00001 -0.00015 -0.00001 -0.00016 0.99204 D44 2.11035 0.00002 -0.00014 -0.00001 -0.00015 2.11020 D45 -1.03080 0.00001 -0.00015 -0.00002 -0.00017 -1.03096 D46 -0.00297 -0.00002 -0.00000 -0.00002 -0.00002 -0.00299 D47 3.13766 0.00001 -0.00001 0.00003 0.00002 3.13768 D48 3.14147 -0.00004 0.00001 -0.00004 -0.00003 3.14145 D49 -0.00109 -0.00001 0.00000 0.00001 0.00001 -0.00107 D50 -0.00397 0.00002 -0.00002 0.00004 0.00002 -0.00395 D51 3.13826 0.00004 -0.00002 0.00005 0.00003 3.13829 D52 3.13858 -0.00001 -0.00001 -0.00001 -0.00002 3.13856 D53 -0.00237 0.00001 -0.00001 -0.00000 -0.00001 -0.00238 D54 0.00439 0.00005 0.00001 0.00000 0.00001 0.00440 D55 3.13480 0.00003 -0.00001 0.00002 0.00001 3.13481 D56 -3.13784 0.00003 0.00001 -0.00000 0.00001 -3.13783 D57 -0.00743 0.00002 -0.00001 0.00001 0.00001 -0.00742 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-7.384935D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0819 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4317 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3908 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4041 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4039 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2041 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5207 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5305 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5208 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2041 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.552 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.8519 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.592 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6435 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.5838 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7697 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.4188 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5491 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.007 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.0303 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.0279 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.9417 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4615 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3454 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.5124 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6073 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6551 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0629 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4723 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6599 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.5999 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4977 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3525 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.062 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.0195 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.069 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.9116 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.2125 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.5971 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1902 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.8859 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0592 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0549 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2327 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1854 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.5819 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5306 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.8981 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.5681 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.8846 -DE/DX = -0.0001 ! ! D2 D(14,1,2,17) -0.5157 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.8504 -DE/DX = -0.0001 ! ! D4 D(22,1,2,17) -179.7807 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.5386 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.6238 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.7981 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.3643 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -60.0001 -DE/DX = 0.0007 ! ! D10 D(1,2,3,8) 121.9507 -DE/DX = 0.0004 ! ! D11 D(17,2,3,4) 120.6258 -DE/DX = 0.0004 ! ! D12 D(17,2,3,8) -57.4234 -DE/DX = 0.0001 ! ! D13 D(1,2,17,16) 0.1217 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.2421 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.4898 -DE/DX = 0.0001 ! ! D16 D(3,2,17,18) 0.1261 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) 1.1713 -DE/DX = -0.0002 ! ! D18 D(2,3,4,6) -178.9057 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) 179.4051 -DE/DX = 0.0001 ! ! D20 D(8,3,4,6) -0.672 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.3355 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) -0.6891 -DE/DX = 0.0002 ! ! D23 D(4,3,8,7) 1.1044 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -178.9202 -DE/DX = -0.0001 ! ! D25 D(3,4,6,7) -0.0394 -DE/DX = -0.0001 ! ! D26 D(3,4,6,12) 121.9304 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.155 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.8817 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.1485 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.7661 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.653 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.3832 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -117.8662 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -117.8545 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.8756 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.6263 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.3915 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -121.8784 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.8723 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -1.0566 -DE/DX = 0.0001 ! ! D41 D(6,7,8,9) 178.9687 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -123.1761 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 56.8492 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 120.9143 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -59.0604 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1702 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.7744 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9931 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0622 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.2277 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.8091 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8276 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1356 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.2515 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.6109 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.7851 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.4257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01646786 RMS(Int)= 0.00737316 Iteration 2 RMS(Cart)= 0.00017302 RMS(Int)= 0.00737254 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00737254 Iteration 1 RMS(Cart)= 0.00969069 RMS(Int)= 0.00434848 Iteration 2 RMS(Cart)= 0.00570939 RMS(Int)= 0.00484571 Iteration 3 RMS(Cart)= 0.00336522 RMS(Int)= 0.00551980 Iteration 4 RMS(Cart)= 0.00198405 RMS(Int)= 0.00600688 Iteration 5 RMS(Cart)= 0.00116992 RMS(Int)= 0.00631772 Iteration 6 RMS(Cart)= 0.00068993 RMS(Int)= 0.00650799 Iteration 7 RMS(Cart)= 0.00040688 RMS(Int)= 0.00662239 Iteration 8 RMS(Cart)= 0.00023997 RMS(Int)= 0.00669059 Iteration 9 RMS(Cart)= 0.00014153 RMS(Int)= 0.00673105 Iteration 10 RMS(Cart)= 0.00008347 RMS(Int)= 0.00675500 Iteration 11 RMS(Cart)= 0.00004923 RMS(Int)= 0.00676915 Iteration 12 RMS(Cart)= 0.00002904 RMS(Int)= 0.00677751 Iteration 13 RMS(Cart)= 0.00001713 RMS(Int)= 0.00678244 Iteration 14 RMS(Cart)= 0.00001010 RMS(Int)= 0.00678535 Iteration 15 RMS(Cart)= 0.00000596 RMS(Int)= 0.00678706 Iteration 16 RMS(Cart)= 0.00000351 RMS(Int)= 0.00678808 Iteration 17 RMS(Cart)= 0.00000207 RMS(Int)= 0.00678867 Iteration 18 RMS(Cart)= 0.00000122 RMS(Int)= 0.00678903 Iteration 19 RMS(Cart)= 0.00000072 RMS(Int)= 0.00678923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109488 -0.616188 1.948426 2 6 0 0.006993 -0.010940 1.381135 3 7 0 1.248330 -0.004761 2.094550 4 6 0 1.384096 0.477474 3.406332 5 8 0 0.490505 0.936795 4.069983 6 6 0 2.838701 0.314873 3.819083 7 6 0 3.534919 -0.326398 2.616199 8 6 0 2.452911 -0.488544 1.559882 9 8 0 2.584639 -0.946098 0.453874 10 1 0 4.340029 0.278284 2.196579 11 1 0 3.953301 -1.310232 2.833407 12 1 0 3.231776 1.297144 4.085109 13 1 0 2.876792 -0.299780 4.719547 14 6 0 -2.318916 -0.601584 1.264530 15 6 0 -2.411722 0.012135 0.019658 16 6 0 -1.291986 0.620012 -0.538591 17 6 0 -0.081126 0.616646 0.143073 18 1 0 0.793608 1.086222 -0.286838 19 1 0 -1.359381 1.101554 -1.506482 20 1 0 -3.355265 0.019869 -0.512496 21 1 0 -3.189120 -1.071410 1.706474 22 1 0 -1.032394 -1.085074 2.920480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390926 0.000000 3 N 2.440184 1.431753 0.000000 4 C 3.088616 2.497275 1.404192 0.000000 5 O 3.077782 2.891693 2.315849 1.204123 0.000000 6 C 4.467038 3.750775 2.367585 1.520748 2.442081 7 C 4.701108 3.751155 2.367290 2.428283 3.602443 8 C 3.585797 2.498513 1.403899 2.341993 3.490449 9 O 3.998638 2.894580 2.315958 3.490684 4.583332 10 H 5.528010 4.418574 3.106305 3.200111 4.331525 11 H 5.186205 4.401205 3.093062 3.181972 4.309200 12 H 5.203156 4.407016 3.096989 2.132256 2.764895 13 H 4.865147 4.411821 3.103149 2.134666 2.765034 14 C 1.389476 2.402563 3.710845 4.411800 4.257936 15 C 2.410550 2.775668 4.207308 5.108261 5.067844 16 C 2.783298 2.402248 3.711735 4.769082 4.951422 17 C 2.415928 1.390837 2.441692 3.579819 3.981190 18 H 3.393579 2.145847 2.658576 3.789294 4.369907 19 H 3.866455 3.382744 4.581651 5.661439 5.877600 20 H 3.391787 3.858959 5.290594 6.166698 6.052257 21 H 2.142577 3.383131 4.580316 5.118873 4.812349 22 H 1.081982 2.145617 2.655360 2.918396 2.780024 6 7 8 9 10 6 C 0.000000 7 C 1.530646 0.000000 8 C 2.428642 1.520802 0.000000 9 O 3.602670 2.441866 1.204144 0.000000 10 H 2.210846 1.090836 2.134156 2.759987 0.000000 11 H 2.203374 1.090940 2.132653 2.769117 1.754563 12 H 1.090933 2.210313 3.189371 4.317035 2.415128 13 H 1.090911 2.204067 3.193554 4.324240 2.973312 14 C 5.828091 6.014160 4.782294 4.982039 6.781182 15 C 6.488005 6.497628 5.127145 5.105916 7.099011 16 C 6.012071 5.843578 4.433591 4.297198 6.270368 17 C 4.704200 4.481235 3.106466 3.105651 4.886510 18 H 4.651448 4.235317 2.939991 2.808340 4.404228 19 H 6.826741 6.556655 5.144373 4.857075 6.846438 20 H 7.564047 7.575175 6.187741 6.095033 8.162317 21 H 6.536017 6.826078 5.673952 5.909400 7.664852 22 H 4.213397 4.639884 3.788723 4.380227 5.589786 11 12 13 14 15 11 H 0.000000 12 H 2.980900 0.000000 13 H 2.395289 1.754620 0.000000 14 C 6.504173 6.509302 6.246888 0.000000 15 C 7.083739 7.073062 7.081993 1.391033 0.000000 16 C 6.527576 6.503963 6.772941 2.407931 1.391030 17 C 5.217984 5.194039 5.525688 2.783785 2.410880 18 H 5.046046 5.010297 5.596834 3.865648 3.394369 19 H 7.271585 7.237602 7.659787 3.391150 2.150200 20 H 8.147354 8.133789 8.143401 2.148964 1.083292 21 H 7.234721 7.245402 6.816840 1.083192 2.150294 22 H 4.991536 5.021401 4.374364 2.151992 3.394286 16 17 18 19 20 16 C 0.000000 17 C 1.389553 0.000000 18 H 2.151843 1.081889 0.000000 19 H 1.083161 2.142453 2.474496 0.000000 20 H 2.148948 3.392035 4.289659 2.478226 0.000000 21 H 3.391216 3.866960 4.948816 4.288683 2.478371 22 H 3.865214 3.393339 4.282020 4.948359 4.289749 21 22 21 H 0.000000 22 H 2.474967 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6186972 0.6025793 0.4840276 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8335070650 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.37D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.005120 0.025784 -0.006474 Rot= 0.999980 -0.005302 0.000267 -0.003335 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893520883 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007137 -0.000803589 0.000086654 2 6 -0.000404212 0.002125372 0.001272779 3 7 -0.000594230 -0.000949458 -0.000565642 4 6 0.000245384 -0.000199212 -0.000042017 5 8 0.000231264 0.000009280 0.000274783 6 6 -0.000045809 -0.000113404 -0.000007796 7 6 -0.000028293 -0.000138952 0.000044941 8 6 0.000257106 0.000537618 0.000193774 9 8 0.000049786 -0.000115357 0.000025703 10 1 -0.000057813 0.000199314 0.000263707 11 1 0.000091883 -0.000030105 -0.000299564 12 1 0.000198656 -0.000079294 -0.000233310 13 1 -0.000171145 0.000212963 0.000135220 14 6 0.000163296 -0.000058452 -0.000177972 15 6 -0.000171805 0.000145698 0.000036485 16 6 0.000071010 -0.000156953 0.000056498 17 6 0.000387420 -0.000578507 -0.000821896 18 1 -0.000125286 -0.000135813 -0.000004555 19 1 0.000015020 0.000014413 0.000026490 20 1 -0.000002413 -0.000016688 -0.000017409 21 1 0.000054394 0.000025066 0.000011090 22 1 -0.000157075 0.000106060 -0.000257963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125372 RMS 0.000409347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692601 RMS 0.000196657 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00510 0.00920 0.01737 0.01822 Eigenvalues --- 0.01876 0.02144 0.02201 0.02266 0.02299 Eigenvalues --- 0.02666 0.02766 0.02838 0.03521 0.03649 Eigenvalues --- 0.04760 0.04940 0.05136 0.07482 0.08539 Eigenvalues --- 0.08980 0.10301 0.12739 0.14151 0.14742 Eigenvalues --- 0.15459 0.15938 0.17945 0.19652 0.20584 Eigenvalues --- 0.21685 0.21926 0.22478 0.24696 0.24870 Eigenvalues --- 0.25423 0.27450 0.28587 0.30410 0.34479 Eigenvalues --- 0.34547 0.34640 0.34761 0.34944 0.35576 Eigenvalues --- 0.35633 0.35754 0.35898 0.35969 0.37412 Eigenvalues --- 0.40688 0.42996 0.43159 0.46138 0.46979 Eigenvalues --- 0.48860 0.53243 0.91986 0.980231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35192984D-04 EMin= 6.36596791D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02123475 RMS(Int)= 0.00015343 Iteration 2 RMS(Cart)= 0.00031704 RMS(Int)= 0.00003330 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003330 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000218 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62847 0.00026 0.00000 0.00083 0.00085 2.62932 R2 2.62573 -0.00001 0.00000 -0.00008 -0.00008 2.62565 R3 2.04465 -0.00029 0.00000 -0.00091 -0.00091 2.04374 R4 2.70562 0.00005 0.00000 -0.00066 -0.00066 2.70496 R5 2.62830 0.00033 0.00000 0.00123 0.00125 2.62955 R6 2.65354 0.00036 0.00000 0.00137 0.00138 2.65492 R7 2.65298 0.00021 0.00000 0.00125 0.00126 2.65424 R8 2.27546 -0.00002 0.00000 0.00002 0.00002 2.27548 R9 2.87380 -0.00006 0.00000 -0.00065 -0.00065 2.87315 R10 2.89250 -0.00026 0.00000 -0.00139 -0.00140 2.89111 R11 2.06156 -0.00006 0.00000 -0.00012 -0.00012 2.06144 R12 2.06152 -0.00001 0.00000 -0.00009 -0.00009 2.06143 R13 2.87390 -0.00011 0.00000 -0.00066 -0.00066 2.87324 R14 2.06138 -0.00003 0.00000 -0.00002 -0.00002 2.06137 R15 2.06158 0.00000 0.00000 -0.00006 -0.00006 2.06151 R16 2.27550 0.00003 0.00000 0.00007 0.00007 2.27557 R17 2.62867 -0.00003 0.00000 -0.00011 -0.00012 2.62855 R18 2.04694 -0.00005 0.00000 -0.00018 -0.00018 2.04676 R19 2.62867 -0.00003 0.00000 -0.00024 -0.00025 2.62841 R20 2.04713 0.00001 0.00000 0.00003 0.00003 2.04716 R21 2.62588 -0.00007 0.00000 -0.00012 -0.00012 2.62576 R22 2.04688 -0.00002 0.00000 -0.00003 -0.00003 2.04685 R23 2.04447 -0.00016 0.00000 -0.00080 -0.00080 2.04367 A1 2.08675 -0.00009 0.00000 -0.00038 -0.00036 2.08639 A2 2.09185 0.00019 0.00000 0.00111 0.00109 2.09294 A3 2.10455 -0.00009 0.00000 -0.00076 -0.00077 2.10377 A4 2.08816 0.00041 0.00000 0.00122 0.00102 2.08917 A5 2.10429 -0.00011 0.00000 -0.00045 -0.00059 2.10370 A6 2.09039 -0.00028 0.00000 0.00010 -0.00011 2.09029 A7 2.15412 0.00069 0.00000 0.00216 0.00207 2.15619 A8 2.15635 -0.00020 0.00000 0.00069 0.00059 2.15694 A9 1.97269 -0.00049 0.00000 -0.00269 -0.00274 1.96996 A10 2.18233 0.00032 0.00000 0.00093 0.00093 2.18326 A11 1.88527 0.00016 0.00000 0.00130 0.00131 1.88658 A12 2.21558 -0.00049 0.00000 -0.00223 -0.00224 2.21335 A13 1.84063 0.00008 0.00000 0.00009 0.00008 1.84070 A14 1.89078 0.00014 0.00000 -0.00008 -0.00008 1.89070 A15 1.89407 -0.00019 0.00000 -0.00043 -0.00044 1.89363 A16 1.98774 -0.00029 0.00000 -0.00448 -0.00448 1.98327 A17 1.97876 0.00025 0.00000 0.00498 0.00498 1.98374 A18 1.86863 0.00001 0.00000 -0.00012 -0.00011 1.86852 A19 1.84097 -0.00006 0.00000 -0.00009 -0.00009 1.84088 A20 1.98863 -0.00027 0.00000 -0.00488 -0.00488 1.98375 A21 1.97773 0.00028 0.00000 0.00546 0.00546 1.98319 A22 1.89339 0.00019 0.00000 0.00022 0.00022 1.89361 A23 1.89125 -0.00014 0.00000 -0.00063 -0.00063 1.89061 A24 1.86862 -0.00001 0.00000 -0.00011 -0.00010 1.86852 A25 1.88514 0.00031 0.00000 0.00141 0.00143 1.88657 A26 2.18293 -0.00007 0.00000 0.00053 0.00052 2.18345 A27 2.21511 -0.00023 0.00000 -0.00194 -0.00195 2.21316 A28 2.09808 0.00018 0.00000 0.00112 0.00111 2.09920 A29 2.08736 -0.00012 0.00000 -0.00121 -0.00121 2.08615 A30 2.09775 -0.00006 0.00000 0.00009 0.00009 2.09784 A31 2.09237 -0.00006 0.00000 -0.00082 -0.00085 2.09153 A32 2.09541 0.00004 0.00000 0.00056 0.00057 2.09598 A33 2.09539 0.00003 0.00000 0.00028 0.00029 2.09568 A34 2.09846 0.00008 0.00000 0.00070 0.00069 2.09915 A35 2.09763 -0.00002 0.00000 0.00012 0.00012 2.09776 A36 2.08708 -0.00006 0.00000 -0.00081 -0.00081 2.08628 A37 2.08631 0.00002 0.00000 0.00004 0.00006 2.08637 A38 2.09249 0.00003 0.00000 0.00099 0.00098 2.09347 A39 2.10431 -0.00004 0.00000 -0.00103 -0.00104 2.10327 D1 3.12282 0.00034 0.00000 0.01904 0.01904 -3.14133 D2 0.00947 -0.00029 0.00000 -0.01649 -0.01648 -0.00701 D3 -0.00838 0.00038 0.00000 0.02244 0.02244 0.01407 D4 -3.12172 -0.00025 0.00000 -0.01309 -0.01308 -3.13480 D5 0.00209 0.00008 0.00000 0.00609 0.00609 0.00818 D6 -3.13994 0.00008 0.00000 0.00443 0.00443 -3.13551 D7 3.13321 0.00004 0.00000 0.00267 0.00268 3.13588 D8 -0.00882 0.00005 0.00000 0.00101 0.00102 -0.00780 D9 -0.94248 -0.00016 0.00000 0.00000 -0.00000 -0.94248 D10 2.19063 0.00005 0.00000 0.02544 0.02546 2.21610 D11 2.17109 0.00047 0.00000 0.03523 0.03524 2.20633 D12 -0.97898 0.00068 0.00000 0.06068 0.06070 -0.91828 D13 -0.01635 0.00030 0.00000 0.01671 0.01671 0.00036 D14 3.13881 0.00031 0.00000 0.01672 0.01671 -3.12767 D15 -3.12966 -0.00034 0.00000 -0.01888 -0.01886 3.13467 D16 0.02550 -0.00034 0.00000 -0.01887 -0.01886 0.00665 D17 -0.00396 0.00004 0.00000 0.01538 0.01538 0.01142 D18 3.13866 0.00007 0.00000 0.01413 0.01412 -3.13040 D19 -3.13787 -0.00015 0.00000 -0.00767 -0.00766 3.13765 D20 0.00475 -0.00011 0.00000 -0.00893 -0.00891 -0.00416 D21 -3.13111 -0.00008 0.00000 -0.01484 -0.01482 3.13726 D22 0.01246 -0.00007 0.00000 -0.01735 -0.01733 -0.00487 D23 0.00279 0.00012 0.00000 0.00825 0.00824 0.01103 D24 -3.13682 0.00012 0.00000 0.00574 0.00572 -3.13110 D25 -0.01011 0.00006 0.00000 0.00577 0.00577 -0.00434 D26 2.12436 -0.00017 0.00000 0.00048 0.00048 2.12484 D27 -2.13571 -0.00018 0.00000 0.00007 0.00007 -2.13564 D28 3.13254 0.00009 0.00000 0.00448 0.00448 3.13702 D29 -1.01618 -0.00013 0.00000 -0.00081 -0.00081 -1.01698 D30 1.00693 -0.00014 0.00000 -0.00122 -0.00122 1.00572 D31 0.01138 0.00001 0.00000 -0.00102 -0.00102 0.01036 D32 2.08612 0.00005 0.00000 -0.00355 -0.00354 2.08257 D33 -2.05469 0.00005 0.00000 -0.00319 -0.00320 -2.05789 D34 -2.05943 -0.00005 0.00000 0.00151 0.00151 -2.05792 D35 0.01530 -0.00001 0.00000 -0.00101 -0.00101 0.01429 D36 2.15768 -0.00001 0.00000 -0.00066 -0.00066 2.15702 D37 2.08124 -0.00004 0.00000 0.00124 0.00124 2.08249 D38 -2.12720 0.00001 0.00000 -0.00128 -0.00128 -2.12848 D39 0.01517 0.00001 0.00000 -0.00093 -0.00093 0.01424 D40 -0.00899 -0.00007 0.00000 -0.00406 -0.00406 -0.01305 D41 3.13058 -0.00008 0.00000 -0.00149 -0.00149 3.12908 D42 -2.14610 0.00018 0.00000 0.00165 0.00165 -2.14445 D43 0.99346 0.00017 0.00000 0.00422 0.00422 0.99768 D44 2.11410 0.00016 0.00000 0.00200 0.00199 2.11609 D45 -1.02953 0.00015 0.00000 0.00457 0.00456 -1.02496 D46 -0.00665 0.00012 0.00000 0.00393 0.00393 -0.00272 D47 3.13888 -0.00001 0.00000 -0.00099 -0.00099 3.13789 D48 3.13538 0.00011 0.00000 0.00560 0.00560 3.14098 D49 -0.00227 -0.00001 0.00000 0.00067 0.00068 -0.00160 D50 -0.00029 -0.00011 0.00000 -0.00371 -0.00371 -0.00400 D51 -3.13882 -0.00013 0.00000 -0.00605 -0.00605 3.13832 D52 3.13736 0.00002 0.00000 0.00122 0.00122 3.13857 D53 -0.00117 -0.00000 0.00000 -0.00112 -0.00112 -0.00229 D54 0.01170 -0.00010 0.00000 -0.00654 -0.00654 0.00517 D55 3.13964 -0.00010 0.00000 -0.00653 -0.00652 3.13312 D56 -3.13293 -0.00008 0.00000 -0.00421 -0.00421 -3.13715 D57 -0.00500 -0.00008 0.00000 -0.00420 -0.00420 -0.00920 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.068554 0.001800 NO RMS Displacement 0.021175 0.001200 NO Predicted change in Energy=-6.829748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123091 -0.599008 1.959054 2 6 0 -0.001582 0.001416 1.395465 3 7 0 1.240717 -0.008160 2.106465 4 6 0 1.385632 0.462152 3.422371 5 8 0 0.496221 0.910141 4.099269 6 6 0 2.843636 0.302706 3.822913 7 6 0 3.535545 -0.315737 2.606605 8 6 0 2.447434 -0.470277 1.555937 9 8 0 2.577060 -0.909821 0.442362 10 1 0 4.330762 0.305552 2.192438 11 1 0 3.966218 -1.298898 2.801521 12 1 0 3.233732 1.284206 4.095820 13 1 0 2.890742 -0.320306 4.717127 14 6 0 -2.327206 -0.588052 1.265861 15 6 0 -2.409583 0.010161 0.012806 16 6 0 -1.282330 0.602522 -0.546657 17 6 0 -0.076091 0.603181 0.143030 18 1 0 0.804663 1.055764 -0.291716 19 1 0 -1.339196 1.067322 -1.523352 20 1 0 -3.349082 0.013965 -0.526535 21 1 0 -3.201485 -1.050536 1.707278 22 1 0 -1.055515 -1.058293 2.935853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391374 0.000000 3 N 2.440988 1.431405 0.000000 4 C 3.092095 2.498998 1.404922 0.000000 5 O 3.078997 2.895539 2.317072 1.204133 0.000000 6 C 4.474592 3.752138 2.369004 1.520405 2.440431 7 C 4.711948 3.752161 2.368750 2.427491 3.601154 8 C 3.595514 2.499185 1.404563 2.341031 3.490176 9 O 4.010994 2.896231 2.316904 3.490311 4.584226 10 H 5.533282 4.415527 3.107118 3.195473 4.324955 11 H 5.205830 4.405820 3.094747 3.185306 4.313337 12 H 5.205206 4.405079 3.098362 2.131848 2.762951 13 H 4.878063 4.416161 3.104122 2.134007 2.762150 14 C 1.389435 2.402665 3.711195 4.420253 4.271361 15 C 2.411230 2.776742 4.208140 5.121826 5.094394 16 C 2.783454 2.402808 3.711840 4.784445 4.984226 17 C 2.416486 1.391498 2.441884 3.593133 4.009188 18 H 3.394182 2.146686 2.659576 3.805830 4.404213 19 H 3.866588 3.383025 4.581286 5.679005 5.916699 20 H 3.392480 3.860051 5.291449 6.181606 6.081739 21 H 2.141726 3.382781 4.580290 5.125565 4.820675 22 H 1.081502 2.146287 2.657696 2.916788 2.763359 6 7 8 9 10 6 C 0.000000 7 C 1.529907 0.000000 8 C 2.427686 1.520451 0.000000 9 O 3.601306 2.440405 1.204181 0.000000 10 H 2.206808 1.090828 2.134003 2.759596 0.000000 11 H 2.206483 1.090906 2.131853 2.765280 1.754461 12 H 1.090868 2.206507 3.185511 4.311929 2.405016 13 H 1.090863 2.206829 3.195643 4.326609 2.973115 14 C 5.836914 6.020266 4.784894 4.983324 6.781270 15 C 6.496061 6.494502 5.118857 5.088959 7.090156 16 C 6.017194 5.830796 4.413949 4.261483 6.252811 17 C 4.707082 4.467385 3.084931 3.068874 4.869190 18 H 4.653458 4.211769 2.905395 2.746595 4.378038 19 H 6.831051 6.537010 5.117109 4.807306 6.821717 20 H 7.573032 7.571219 6.178250 6.075467 8.152168 21 H 6.546041 6.836394 5.680659 5.917043 7.668709 22 H 4.224046 4.662362 3.810588 4.408530 5.605775 11 12 13 14 15 11 H 0.000000 12 H 2.980632 0.000000 13 H 2.404961 1.754457 0.000000 14 C 6.516958 6.514449 6.261781 0.000000 15 C 7.081060 7.081045 7.094596 1.390968 0.000000 16 C 6.509451 6.512458 6.780381 2.407168 1.390896 17 C 5.198629 5.200314 5.529673 2.783398 2.411186 18 H 5.010786 5.020262 5.597660 3.864814 3.393730 19 H 7.242302 7.248021 7.665603 3.390595 2.150139 20 H 8.143290 8.143286 8.157397 2.149264 1.083310 21 H 7.254999 7.250391 6.834300 1.083098 2.150214 22 H 5.029288 5.022993 4.392095 2.151092 3.394009 16 17 18 19 20 16 C 0.000000 17 C 1.389490 0.000000 18 H 2.150806 1.081464 0.000000 19 H 1.083146 2.141890 2.472488 0.000000 20 H 2.149015 3.392338 4.288832 2.478476 0.000000 21 H 3.390572 3.866488 4.947898 4.288404 2.478884 22 H 3.864923 3.394057 4.283304 4.948052 4.289326 21 22 21 H 0.000000 22 H 2.472781 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6185528 0.6038670 0.4823998 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8274454523 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.42D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003859 0.016777 0.006388 Rot= 0.999996 -0.002653 -0.000211 -0.001220 Ang= -0.34 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893585620 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150715 0.000331790 0.000177983 2 6 0.000168221 -0.000706576 -0.000281411 3 7 0.000023710 0.000737171 -0.000068626 4 6 -0.000019617 -0.000353084 0.000066356 5 8 -0.000018741 -0.000002203 0.000010711 6 6 -0.000050004 -0.000005043 0.000009998 7 6 0.000014121 -0.000042782 -0.000038279 8 6 0.000051893 0.000036006 0.000063004 9 8 0.000064440 -0.000033724 -0.000023828 10 1 -0.000003435 0.000006128 -0.000009061 11 1 0.000006412 0.000004867 0.000013633 12 1 0.000003174 0.000004220 -0.000004748 13 1 0.000002821 -0.000005594 -0.000002429 14 6 0.000015719 0.000002996 0.000013191 15 6 -0.000059053 -0.000035779 -0.000020346 16 6 0.000048003 0.000008321 0.000074199 17 6 0.000003953 0.000043316 -0.000022135 18 1 -0.000031612 -0.000000399 0.000030568 19 1 -0.000001316 0.000007418 -0.000000283 20 1 -0.000000109 -0.000006411 0.000025100 21 1 -0.000042220 -0.000015598 -0.000004237 22 1 -0.000025644 0.000024960 -0.000009361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737171 RMS 0.000150363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356780 RMS 0.000059556 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 52 out of 61 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= -6.47D-05 DEPred=-6.83D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 1.8719D+00 2.9898D-01 Trust test= 9.48D-01 RLast= 9.97D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00513 0.00928 0.01758 0.01837 Eigenvalues --- 0.01901 0.02148 0.02207 0.02266 0.02302 Eigenvalues --- 0.02667 0.02767 0.02839 0.03520 0.03641 Eigenvalues --- 0.04757 0.04944 0.05132 0.07482 0.08539 Eigenvalues --- 0.08983 0.10291 0.12726 0.14164 0.14743 Eigenvalues --- 0.15467 0.15938 0.17956 0.19690 0.20664 Eigenvalues --- 0.21668 0.21941 0.22454 0.24706 0.24885 Eigenvalues --- 0.25408 0.27431 0.28595 0.30423 0.34481 Eigenvalues --- 0.34549 0.34642 0.34761 0.34948 0.35576 Eigenvalues --- 0.35633 0.35755 0.35904 0.35975 0.37457 Eigenvalues --- 0.40693 0.42996 0.43160 0.46137 0.46984 Eigenvalues --- 0.48864 0.53167 0.91988 0.980241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68461530D-07 EMin= 6.36279972D-04 Quartic linear search produced a step of -0.04521. Iteration 1 RMS(Cart)= 0.00111693 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62932 0.00010 -0.00004 0.00021 0.00017 2.62948 R2 2.62565 -0.00000 0.00000 -0.00002 -0.00002 2.62563 R3 2.04374 -0.00002 0.00004 -0.00007 -0.00003 2.04371 R4 2.70496 0.00007 0.00003 0.00007 0.00010 2.70507 R5 2.62955 -0.00003 -0.00006 -0.00005 -0.00011 2.62944 R6 2.65492 -0.00005 -0.00006 -0.00002 -0.00009 2.65483 R7 2.65424 0.00011 -0.00006 0.00023 0.00017 2.65441 R8 2.27548 0.00002 -0.00000 0.00005 0.00004 2.27553 R9 2.87315 -0.00003 0.00003 -0.00017 -0.00014 2.87301 R10 2.89111 -0.00000 0.00006 -0.00002 0.00004 2.89115 R11 2.06144 0.00000 0.00001 -0.00001 -0.00001 2.06144 R12 2.06143 0.00000 0.00000 0.00003 0.00003 2.06147 R13 2.87324 -0.00003 0.00003 -0.00009 -0.00006 2.87317 R14 2.06137 0.00000 0.00000 0.00002 0.00002 2.06139 R15 2.06151 0.00000 0.00000 -0.00001 -0.00001 2.06150 R16 2.27557 0.00004 -0.00000 0.00004 0.00003 2.27561 R17 2.62855 -0.00004 0.00001 -0.00003 -0.00002 2.62853 R18 2.04676 0.00004 0.00001 0.00009 0.00009 2.04685 R19 2.62841 0.00005 0.00001 0.00004 0.00005 2.62846 R20 2.04716 -0.00001 -0.00000 -0.00003 -0.00003 2.04713 R21 2.62576 -0.00001 0.00001 -0.00000 0.00001 2.62576 R22 2.04685 0.00000 0.00000 0.00001 0.00001 2.04686 R23 2.04367 -0.00004 0.00004 -0.00010 -0.00006 2.04361 A1 2.08639 0.00004 0.00002 0.00014 0.00015 2.08654 A2 2.09294 -0.00000 -0.00005 0.00015 0.00010 2.09304 A3 2.10377 -0.00004 0.00003 -0.00029 -0.00025 2.10352 A4 2.08917 -0.00003 -0.00005 -0.00012 -0.00016 2.08901 A5 2.10370 -0.00004 0.00003 -0.00013 -0.00010 2.10361 A6 2.09029 0.00006 0.00000 0.00025 0.00027 2.09056 A7 2.15619 -0.00008 -0.00009 -0.00019 -0.00028 2.15591 A8 2.15694 0.00014 -0.00003 0.00040 0.00038 2.15731 A9 1.96996 -0.00005 0.00012 -0.00022 -0.00009 1.96986 A10 2.18326 -0.00002 -0.00004 -0.00002 -0.00006 2.18320 A11 1.88658 0.00004 -0.00006 0.00014 0.00008 1.88666 A12 2.21335 -0.00001 0.00010 -0.00013 -0.00003 2.21332 A13 1.84070 0.00001 -0.00000 0.00003 0.00003 1.84073 A14 1.89070 -0.00001 0.00000 0.00014 0.00014 1.89084 A15 1.89363 0.00000 0.00002 -0.00011 -0.00009 1.89355 A16 1.98327 0.00001 0.00020 -0.00014 0.00006 1.98333 A17 1.98374 -0.00002 -0.00023 0.00012 -0.00010 1.98364 A18 1.86852 0.00001 0.00001 -0.00004 -0.00004 1.86848 A19 1.84088 -0.00001 0.00000 -0.00004 -0.00004 1.84084 A20 1.98375 0.00002 0.00022 -0.00024 -0.00002 1.98373 A21 1.98319 -0.00002 -0.00025 0.00027 0.00002 1.98322 A22 1.89361 -0.00000 -0.00001 -0.00014 -0.00015 1.89346 A23 1.89061 0.00002 0.00003 0.00017 0.00019 1.89081 A24 1.86852 0.00000 0.00000 -0.00001 -0.00000 1.86851 A25 1.88657 0.00001 -0.00006 0.00010 0.00003 1.88660 A26 2.18345 0.00007 -0.00002 0.00013 0.00011 2.18356 A27 2.21316 -0.00008 0.00009 -0.00023 -0.00014 2.21302 A28 2.09920 -0.00002 -0.00005 -0.00002 -0.00007 2.09913 A29 2.08615 0.00003 0.00005 0.00012 0.00017 2.08632 A30 2.09784 -0.00001 -0.00000 -0.00010 -0.00010 2.09773 A31 2.09153 -0.00002 0.00004 -0.00014 -0.00010 2.09143 A32 2.09598 -0.00001 -0.00003 -0.00014 -0.00016 2.09582 A33 2.09568 0.00003 -0.00001 0.00027 0.00026 2.09594 A34 2.09915 0.00005 -0.00003 0.00021 0.00018 2.09933 A35 2.09776 -0.00003 -0.00001 0.00003 0.00003 2.09778 A36 2.08628 -0.00003 0.00004 -0.00024 -0.00021 2.08607 A37 2.08637 -0.00002 -0.00000 -0.00006 -0.00006 2.08631 A38 2.09347 0.00000 -0.00004 0.00001 -0.00003 2.09344 A39 2.10327 0.00002 0.00005 0.00005 0.00010 2.10337 D1 -3.14133 -0.00009 -0.00086 0.00006 -0.00080 3.14106 D2 -0.00701 0.00009 0.00075 0.00028 0.00103 -0.00598 D3 0.01407 -0.00009 -0.00101 0.00033 -0.00068 0.01338 D4 -3.13480 0.00008 0.00059 0.00055 0.00114 -3.13365 D5 0.00818 -0.00004 -0.00028 -0.00024 -0.00051 0.00767 D6 -3.13551 -0.00002 -0.00020 -0.00009 -0.00029 -3.13579 D7 3.13588 -0.00003 -0.00012 -0.00051 -0.00063 3.13525 D8 -0.00780 -0.00002 -0.00005 -0.00036 -0.00040 -0.00821 D9 -0.94248 0.00036 0.00000 0.00000 0.00000 -0.94248 D10 2.21610 0.00021 -0.00115 0.00035 -0.00081 2.21529 D11 2.20633 0.00019 -0.00159 -0.00022 -0.00181 2.20452 D12 -0.91828 0.00004 -0.00274 0.00013 -0.00262 -0.92090 D13 0.00036 -0.00008 -0.00076 0.00000 -0.00075 -0.00040 D14 -3.12767 -0.00008 -0.00076 -0.00051 -0.00126 -3.12893 D15 3.13467 0.00009 0.00085 0.00022 0.00107 3.13575 D16 0.00665 0.00009 0.00085 -0.00029 0.00057 0.00721 D17 0.01142 -0.00008 -0.00070 0.00015 -0.00055 0.01087 D18 -3.13040 -0.00008 -0.00064 -0.00010 -0.00074 -3.13114 D19 3.13765 0.00005 0.00035 -0.00016 0.00019 3.13784 D20 -0.00416 0.00005 0.00040 -0.00041 -0.00001 -0.00417 D21 3.13726 0.00008 0.00067 -0.00043 0.00024 3.13750 D22 -0.00487 0.00008 0.00078 -0.00061 0.00017 -0.00470 D23 0.01103 -0.00005 -0.00037 -0.00012 -0.00049 0.01054 D24 -3.13110 -0.00005 -0.00026 -0.00030 -0.00056 -3.13165 D25 -0.00434 -0.00003 -0.00026 0.00075 0.00049 -0.00385 D26 2.12484 -0.00001 -0.00002 0.00067 0.00065 2.12549 D27 -2.13564 -0.00001 -0.00000 0.00064 0.00064 -2.13500 D28 3.13702 -0.00003 -0.00020 0.00049 0.00029 3.13732 D29 -1.01698 -0.00001 0.00004 0.00042 0.00046 -1.01653 D30 1.00572 -0.00001 0.00005 0.00039 0.00044 1.00616 D31 0.01036 0.00000 0.00005 -0.00079 -0.00074 0.00961 D32 2.08257 0.00000 0.00016 -0.00113 -0.00097 2.08161 D33 -2.05789 0.00000 0.00014 -0.00111 -0.00097 -2.05886 D34 -2.05792 -0.00001 -0.00007 -0.00090 -0.00097 -2.05889 D35 0.01429 -0.00001 0.00005 -0.00124 -0.00119 0.01310 D36 2.15702 -0.00000 0.00003 -0.00122 -0.00119 2.15582 D37 2.08249 -0.00000 -0.00006 -0.00083 -0.00089 2.08160 D38 -2.12848 -0.00000 0.00006 -0.00117 -0.00111 -2.12959 D39 0.01424 -0.00000 0.00004 -0.00116 -0.00112 0.01313 D40 -0.01305 0.00003 0.00018 0.00058 0.00076 -0.01229 D41 3.12908 0.00003 0.00007 0.00077 0.00083 3.12992 D42 -2.14445 0.00001 -0.00007 0.00097 0.00089 -2.14356 D43 0.99768 0.00001 -0.00019 0.00115 0.00096 0.99865 D44 2.11609 0.00000 -0.00009 0.00096 0.00087 2.11696 D45 -1.02496 0.00000 -0.00021 0.00115 0.00094 -1.02402 D46 -0.00272 -0.00002 -0.00018 -0.00009 -0.00026 -0.00299 D47 3.13789 0.00001 0.00004 0.00021 0.00025 3.13814 D48 3.14098 -0.00003 -0.00025 -0.00024 -0.00049 3.14048 D49 -0.00160 -0.00000 -0.00003 0.00005 0.00002 -0.00158 D50 -0.00400 0.00003 0.00017 0.00037 0.00054 -0.00346 D51 3.13832 0.00004 0.00027 0.00035 0.00062 3.13894 D52 3.13857 -0.00000 -0.00006 0.00008 0.00003 3.13860 D53 -0.00229 0.00000 0.00005 0.00006 0.00011 -0.00218 D54 0.00517 0.00002 0.00030 -0.00033 -0.00003 0.00513 D55 3.13312 0.00002 0.00029 0.00018 0.00047 3.13359 D56 -3.13715 0.00001 0.00019 -0.00031 -0.00012 -3.13726 D57 -0.00920 0.00002 0.00019 0.00020 0.00039 -0.00880 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004748 0.001800 NO RMS Displacement 0.001117 0.001200 YES Predicted change in Energy=-3.340583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122473 -0.599611 1.958473 2 6 0 -0.001020 0.000714 1.394449 3 7 0 1.241258 -0.008345 2.105605 4 6 0 1.385607 0.462777 3.421236 5 8 0 0.495911 0.911491 4.097320 6 6 0 2.843194 0.302943 3.822859 7 6 0 3.535828 -0.316021 2.607200 8 6 0 2.448217 -0.471425 1.556190 9 8 0 2.578423 -0.912334 0.443203 10 1 0 4.330926 0.305365 2.192915 11 1 0 3.966874 -1.298854 2.802909 12 1 0 3.233508 1.284283 4.096016 13 1 0 2.889357 -0.320026 4.717175 14 6 0 -2.326936 -0.588539 1.265908 15 6 0 -2.409966 0.010261 0.013190 16 6 0 -1.283036 0.603306 -0.546263 17 6 0 -0.076353 0.603572 0.142653 18 1 0 0.803957 1.057073 -0.291957 19 1 0 -1.340424 1.069115 -1.522454 20 1 0 -3.349829 0.014308 -0.525478 21 1 0 -3.201101 -1.051167 1.707520 22 1 0 -1.054720 -1.058887 2.935247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391463 0.000000 3 N 2.440997 1.431460 0.000000 4 C 3.091732 2.498820 1.404876 0.000000 5 O 3.078516 2.895162 2.317017 1.204157 0.000000 6 C 4.474042 3.752075 2.368979 1.520331 2.440368 7 C 4.711798 3.752383 2.368822 2.427474 3.601158 8 C 3.595565 2.499567 1.404653 2.340997 3.490171 9 O 4.011293 2.896904 2.317064 3.490332 4.584295 10 H 5.532947 4.415441 3.106781 3.195067 4.324522 11 H 5.206099 4.406452 3.095259 3.185688 4.313781 12 H 5.205066 4.405472 3.098658 2.131886 2.762863 13 H 4.876821 4.415615 3.103816 2.133894 2.762144 14 C 1.389424 2.402837 3.711296 4.419692 4.270298 15 C 2.411163 2.776867 4.208323 5.121125 5.092784 16 C 2.783252 2.402717 3.711951 4.783561 4.982218 17 C 2.416447 1.391441 2.442073 3.592528 4.007704 18 H 3.394137 2.146590 2.659822 3.805169 4.402481 19 H 3.866393 3.382870 4.581354 5.677936 5.914290 20 H 3.392348 3.860159 5.291615 6.180779 6.079878 21 H 2.141863 3.383044 4.580448 5.125109 4.819861 22 H 1.081487 2.146414 2.657717 2.916649 2.763558 6 7 8 9 10 6 C 0.000000 7 C 1.529930 0.000000 8 C 2.427641 1.520418 0.000000 9 O 3.601260 2.440306 1.204199 0.000000 10 H 2.206823 1.090841 2.133873 2.759628 0.000000 11 H 2.206515 1.090900 2.131963 2.765033 1.754464 12 H 1.090865 2.206568 3.185892 4.312459 2.405079 13 H 1.090882 2.206792 3.195207 4.326008 2.973402 14 C 5.836350 6.020409 4.785401 4.984399 6.781263 15 C 6.495762 6.495215 5.120040 5.091181 7.090692 16 C 6.017077 5.831890 4.415609 4.264631 6.253674 17 C 4.707233 4.468500 3.086609 3.071829 4.869970 18 H 4.653914 4.213505 2.907842 2.750955 4.379403 19 H 6.830962 6.538385 5.119093 4.811165 6.822865 20 H 7.572640 7.571992 6.179532 6.077926 8.152814 21 H 6.545363 6.836379 5.681003 5.917827 7.668587 22 H 4.223289 4.661823 3.810181 4.408116 5.605125 11 12 13 14 15 11 H 0.000000 12 H 2.980360 0.000000 13 H 2.404903 1.754447 0.000000 14 C 6.517589 6.514254 6.260436 0.000000 15 C 7.082401 7.081059 7.093616 1.390956 0.000000 16 C 6.511276 6.512576 6.779763 2.407112 1.390921 17 C 5.200372 5.200733 5.529441 2.783515 2.411334 18 H 5.013246 5.020822 5.597919 3.864903 3.393852 19 H 7.244546 7.248059 7.665098 3.390573 2.150185 20 H 8.144735 8.143179 8.156264 2.149140 1.083293 21 H 7.255418 7.250064 6.832735 1.083148 2.150181 22 H 5.029066 5.022621 4.390550 2.150919 3.393845 16 17 18 19 20 16 C 0.000000 17 C 1.389493 0.000000 18 H 2.150840 1.081431 0.000000 19 H 1.083152 2.141772 2.472374 0.000000 20 H 2.149183 3.392533 4.289036 2.478767 0.000000 21 H 3.390545 3.866655 4.948037 4.288408 2.478636 22 H 3.864703 3.394047 4.283318 4.947839 4.289044 21 22 21 H 0.000000 22 H 2.472716 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6185424 0.6037328 0.4824256 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8074288689 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.41D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000422 -0.001228 -0.000465 Rot= 1.000000 0.000170 0.000020 0.000085 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893585964 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114510 0.000297780 0.000156236 2 6 0.000089334 -0.000648118 -0.000156428 3 7 0.000060823 0.000682935 -0.000114179 4 6 -0.000070350 -0.000336788 0.000101138 5 8 0.000004523 -0.000002210 0.000005052 6 6 -0.000005431 -0.000005041 0.000019932 7 6 0.000006345 -0.000017786 -0.000017875 8 6 0.000013674 0.000001476 0.000011666 9 8 0.000014456 0.000002907 0.000001105 10 1 -0.000003412 0.000006660 0.000001095 11 1 -0.000001651 0.000002553 0.000002724 12 1 -0.000000654 0.000005044 -0.000006072 13 1 0.000002114 -0.000001225 -0.000008230 14 6 0.000009611 0.000000611 0.000006624 15 6 -0.000020735 -0.000007063 0.000002171 16 6 0.000031611 0.000004801 0.000009864 17 6 -0.000003451 0.000007289 -0.000002747 18 1 -0.000003399 -0.000002539 0.000002436 19 1 -0.000013808 -0.000000899 -0.000002626 20 1 0.000006620 0.000004721 -0.000004368 21 1 -0.000003928 -0.000004589 -0.000002445 22 1 0.000002217 0.000009482 -0.000005074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682935 RMS 0.000134540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335503 RMS 0.000048440 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 52 out of 61 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= -3.44D-07 DEPred=-3.34D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.20D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00520 0.00932 0.01754 0.01850 Eigenvalues --- 0.01874 0.02131 0.02200 0.02268 0.02304 Eigenvalues --- 0.02668 0.02768 0.02839 0.03518 0.03621 Eigenvalues --- 0.04758 0.04944 0.05139 0.07485 0.08539 Eigenvalues --- 0.08994 0.10288 0.12793 0.14395 0.14745 Eigenvalues --- 0.15511 0.15942 0.17960 0.19727 0.21115 Eigenvalues --- 0.21660 0.21911 0.22389 0.24704 0.25098 Eigenvalues --- 0.25345 0.27207 0.28698 0.30453 0.34481 Eigenvalues --- 0.34555 0.34630 0.34754 0.34921 0.35574 Eigenvalues --- 0.35638 0.35715 0.35864 0.35978 0.36753 Eigenvalues --- 0.40240 0.42993 0.43184 0.45976 0.47025 Eigenvalues --- 0.48844 0.50649 0.91985 0.980331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.38074429D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96187 0.03813 Iteration 1 RMS(Cart)= 0.00008352 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62948 0.00002 -0.00001 0.00004 0.00003 2.62951 R2 2.62563 -0.00000 0.00000 -0.00001 -0.00001 2.62562 R3 2.04371 -0.00001 0.00000 -0.00002 -0.00002 2.04370 R4 2.70507 0.00001 -0.00000 0.00003 0.00002 2.70509 R5 2.62944 -0.00000 0.00000 -0.00000 0.00000 2.62944 R6 2.65483 -0.00001 0.00000 -0.00005 -0.00004 2.65479 R7 2.65441 0.00003 -0.00001 0.00006 0.00005 2.65446 R8 2.27553 -0.00000 -0.00000 0.00001 0.00001 2.27553 R9 2.87301 -0.00000 0.00001 -0.00001 -0.00001 2.87300 R10 2.89115 -0.00000 -0.00000 0.00002 0.00002 2.89116 R11 2.06144 0.00000 0.00000 0.00001 0.00001 2.06144 R12 2.06147 -0.00001 -0.00000 -0.00001 -0.00002 2.06145 R13 2.87317 -0.00001 0.00000 -0.00004 -0.00004 2.87314 R14 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R15 2.06150 -0.00000 0.00000 -0.00001 -0.00001 2.06149 R16 2.27561 -0.00000 -0.00000 0.00000 0.00000 2.27561 R17 2.62853 0.00000 0.00000 0.00001 0.00001 2.62853 R18 2.04685 0.00000 -0.00000 0.00001 0.00001 2.04686 R19 2.62846 0.00001 -0.00000 0.00002 0.00001 2.62847 R20 2.04713 -0.00000 0.00000 -0.00001 -0.00001 2.04712 R21 2.62576 -0.00001 -0.00000 -0.00002 -0.00002 2.62574 R22 2.04686 0.00000 -0.00000 0.00001 0.00001 2.04687 R23 2.04361 -0.00000 0.00000 -0.00001 -0.00001 2.04360 A1 2.08654 0.00000 -0.00001 0.00001 0.00000 2.08654 A2 2.09304 -0.00001 -0.00000 -0.00002 -0.00003 2.09301 A3 2.10352 0.00000 0.00001 0.00001 0.00002 2.10354 A4 2.08901 0.00002 0.00001 0.00004 0.00005 2.08906 A5 2.10361 -0.00000 0.00000 -0.00001 -0.00001 2.10360 A6 2.09056 -0.00002 -0.00001 -0.00003 -0.00004 2.09051 A7 2.15591 0.00000 0.00001 0.00000 0.00002 2.15592 A8 2.15731 0.00001 -0.00001 0.00004 0.00002 2.15734 A9 1.96986 -0.00001 0.00000 -0.00005 -0.00004 1.96982 A10 2.18320 0.00000 0.00000 0.00001 0.00001 2.18322 A11 1.88666 0.00001 -0.00000 0.00004 0.00003 1.88670 A12 2.21332 -0.00001 0.00000 -0.00005 -0.00005 2.21327 A13 1.84073 0.00000 -0.00000 -0.00000 -0.00000 1.84073 A14 1.89084 -0.00000 -0.00001 -0.00003 -0.00003 1.89081 A15 1.89355 0.00000 0.00000 0.00003 0.00003 1.89358 A16 1.98333 0.00001 -0.00000 -0.00004 -0.00004 1.98329 A17 1.98364 -0.00002 0.00000 -0.00000 -0.00000 1.98364 A18 1.86848 0.00000 0.00000 0.00005 0.00005 1.86853 A19 1.84084 -0.00000 0.00000 -0.00002 -0.00002 1.84082 A20 1.98373 0.00001 0.00000 -0.00003 -0.00003 1.98369 A21 1.98322 -0.00002 -0.00000 -0.00001 -0.00001 1.98321 A22 1.89346 0.00000 0.00001 -0.00002 -0.00001 1.89344 A23 1.89081 0.00000 -0.00001 0.00004 0.00003 1.89084 A24 1.86851 0.00000 0.00000 0.00004 0.00004 1.86856 A25 1.88660 0.00001 -0.00000 0.00003 0.00003 1.88663 A26 2.18356 0.00001 -0.00000 0.00003 0.00002 2.18358 A27 2.21302 -0.00002 0.00001 -0.00005 -0.00005 2.21297 A28 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A29 2.08632 0.00000 -0.00001 0.00002 0.00002 2.08634 A30 2.09773 -0.00000 0.00000 -0.00002 -0.00002 2.09771 A31 2.09143 -0.00000 0.00000 -0.00002 -0.00001 2.09142 A32 2.09582 0.00001 0.00001 0.00004 0.00005 2.09586 A33 2.09594 -0.00001 -0.00001 -0.00003 -0.00004 2.09590 A34 2.09933 0.00001 -0.00001 0.00003 0.00002 2.09935 A35 2.09778 -0.00002 -0.00000 -0.00008 -0.00008 2.09771 A36 2.08607 0.00001 0.00001 0.00005 0.00006 2.08613 A37 2.08631 -0.00000 0.00000 -0.00001 -0.00001 2.08630 A38 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A39 2.10337 0.00000 -0.00000 0.00001 0.00001 2.10337 D1 3.14106 -0.00007 0.00003 -0.00006 -0.00003 3.14103 D2 -0.00598 0.00006 -0.00004 0.00011 0.00007 -0.00591 D3 0.01338 -0.00007 0.00003 0.00001 0.00004 0.01342 D4 -3.13365 0.00005 -0.00004 0.00018 0.00014 -3.13351 D5 0.00767 -0.00002 0.00002 -0.00007 -0.00005 0.00761 D6 -3.13579 -0.00002 0.00001 -0.00008 -0.00007 -3.13586 D7 3.13525 -0.00002 0.00002 -0.00015 -0.00012 3.13513 D8 -0.00821 -0.00001 0.00002 -0.00015 -0.00014 -0.00835 D9 -0.94248 0.00034 -0.00000 0.00000 0.00000 -0.94248 D10 2.21529 0.00020 0.00003 0.00012 0.00015 2.21544 D11 2.20452 0.00021 0.00007 -0.00017 -0.00010 2.20442 D12 -0.92090 0.00007 0.00010 -0.00005 0.00005 -0.92085 D13 -0.00040 -0.00006 0.00003 -0.00007 -0.00004 -0.00044 D14 -3.12893 -0.00005 0.00005 -0.00006 -0.00001 -3.12894 D15 3.13575 0.00007 -0.00004 0.00010 0.00006 3.13581 D16 0.00721 0.00008 -0.00002 0.00011 0.00009 0.00730 D17 0.01087 -0.00008 0.00002 0.00006 0.00008 0.01095 D18 -3.13114 -0.00007 0.00003 0.00003 0.00006 -3.13108 D19 3.13784 0.00005 -0.00001 -0.00005 -0.00005 3.13779 D20 -0.00417 0.00005 0.00000 -0.00008 -0.00008 -0.00425 D21 3.13750 0.00007 -0.00001 0.00001 -0.00000 3.13749 D22 -0.00470 0.00008 -0.00001 0.00004 0.00003 -0.00467 D23 0.01054 -0.00005 0.00002 0.00011 0.00013 0.01067 D24 -3.13165 -0.00004 0.00002 0.00015 0.00017 -3.13149 D25 -0.00385 -0.00003 -0.00002 0.00001 -0.00001 -0.00386 D26 2.12549 -0.00001 -0.00002 -0.00006 -0.00008 2.12541 D27 -2.13500 -0.00001 -0.00002 0.00000 -0.00002 -2.13503 D28 3.13732 -0.00002 -0.00001 -0.00002 -0.00004 3.13728 D29 -1.01653 -0.00001 -0.00002 -0.00009 -0.00011 -1.01663 D30 1.00616 -0.00000 -0.00002 -0.00003 -0.00005 1.00612 D31 0.00961 -0.00000 0.00003 0.00006 0.00009 0.00970 D32 2.08161 0.00001 0.00004 0.00000 0.00004 2.08165 D33 -2.05886 0.00001 0.00004 0.00002 0.00006 -2.05880 D34 -2.05889 -0.00000 0.00004 0.00011 0.00015 -2.05874 D35 0.01310 0.00000 0.00005 0.00006 0.00011 0.01321 D36 2.15582 0.00000 0.00005 0.00008 0.00013 2.15595 D37 2.08160 -0.00001 0.00003 0.00008 0.00012 2.08172 D38 -2.12959 -0.00000 0.00004 0.00003 0.00007 -2.12952 D39 0.01313 0.00000 0.00004 0.00005 0.00009 0.01322 D40 -0.01229 0.00003 -0.00003 -0.00010 -0.00013 -0.01242 D41 3.12992 0.00002 -0.00003 -0.00013 -0.00017 3.12975 D42 -2.14356 0.00002 -0.00003 -0.00004 -0.00008 -2.14364 D43 0.99865 0.00001 -0.00004 -0.00007 -0.00011 0.99854 D44 2.11696 0.00001 -0.00003 -0.00010 -0.00013 2.11683 D45 -1.02402 0.00000 -0.00004 -0.00013 -0.00017 -1.02419 D46 -0.00299 -0.00001 0.00001 -0.00001 0.00000 -0.00298 D47 3.13814 0.00000 -0.00001 0.00003 0.00002 3.13816 D48 3.14048 -0.00002 0.00002 0.00000 0.00002 3.14050 D49 -0.00158 -0.00000 -0.00000 0.00004 0.00004 -0.00154 D50 -0.00346 0.00001 -0.00002 0.00005 0.00003 -0.00343 D51 3.13894 0.00002 -0.00002 0.00004 0.00002 3.13896 D52 3.13860 -0.00000 -0.00000 0.00001 0.00001 3.13861 D53 -0.00218 0.00000 -0.00000 0.00000 -0.00000 -0.00219 D54 0.00513 0.00002 0.00000 -0.00001 -0.00001 0.00512 D55 3.13359 0.00001 -0.00002 -0.00002 -0.00004 3.13355 D56 -3.13726 0.00002 0.00000 -0.00000 0.00000 -3.13726 D57 -0.00880 0.00001 -0.00001 -0.00001 -0.00003 -0.00883 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-9.688158D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4315 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4047 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2042 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5203 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5299 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5204 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2042 -DE/DX = 0.0 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3909 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5498 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.9223 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.5231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6915 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.5277 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.78 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.5244 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.605 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.8649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.0883 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.0978 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.8139 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4661 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3372 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4922 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6365 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.654 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.056 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4722 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6592 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6299 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4871 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3354 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.058 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.0943 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.1087 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.797 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.2712 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.5376 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1912 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.8301 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.0814 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.0884 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2829 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1941 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.523 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5366 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.9451 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.514 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.9693 -DE/DX = -0.0001 ! ! D2 D(14,1,2,17) -0.3426 -DE/DX = 0.0001 ! ! D3 D(22,1,2,3) 0.7668 -DE/DX = -0.0001 ! ! D4 D(22,1,2,17) -179.5451 -DE/DX = 0.0001 ! ! D5 D(2,1,14,15) 0.4392 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.6678 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.6368 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.4702 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -54.0001 -DE/DX = 0.0003 ! ! D10 D(1,2,3,8) 126.9267 -DE/DX = 0.0002 ! ! D11 D(17,2,3,4) 126.3095 -DE/DX = 0.0002 ! ! D12 D(17,2,3,8) -52.7637 -DE/DX = 0.0001 ! ! D13 D(1,2,17,16) -0.0227 -DE/DX = -0.0001 ! ! D14 D(1,2,17,18) -179.2745 -DE/DX = -0.0001 ! ! D15 D(3,2,17,16) 179.6651 -DE/DX = 0.0001 ! ! D16 D(3,2,17,18) 0.4133 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) 0.6228 -DE/DX = -0.0001 ! ! D18 D(2,3,4,6) -179.4012 -DE/DX = -0.0001 ! ! D19 D(8,3,4,5) 179.785 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) -0.2389 -DE/DX = 0.0001 ! ! D21 D(2,3,8,7) 179.7653 -DE/DX = 0.0001 ! ! D22 D(2,3,8,9) -0.2691 -DE/DX = 0.0001 ! ! D23 D(4,3,8,7) 0.6038 -DE/DX = -0.0001 ! ! D24 D(4,3,8,9) -179.4306 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) -0.2206 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 121.7819 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.3266 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7549 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.2426 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.6489 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.5507 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 119.2673 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -117.9639 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -117.9659 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.7507 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.5194 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 119.2668 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.0166 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.7521 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.7041 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.331 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.8169 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.2182 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 121.293 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -58.6719 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1712 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.8021 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.9365 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0903 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1982 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.8481 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8285 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.1252 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.2941 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.5415 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.7519 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.5045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01636198 RMS(Int)= 0.00737143 Iteration 2 RMS(Cart)= 0.00017734 RMS(Int)= 0.00737081 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00737081 Iteration 1 RMS(Cart)= 0.00962360 RMS(Int)= 0.00434535 Iteration 2 RMS(Cart)= 0.00566716 RMS(Int)= 0.00484229 Iteration 3 RMS(Cart)= 0.00333870 RMS(Int)= 0.00551563 Iteration 4 RMS(Cart)= 0.00196742 RMS(Int)= 0.00600189 Iteration 5 RMS(Cart)= 0.00115953 RMS(Int)= 0.00631204 Iteration 6 RMS(Cart)= 0.00068345 RMS(Int)= 0.00650178 Iteration 7 RMS(Cart)= 0.00040286 RMS(Int)= 0.00661581 Iteration 8 RMS(Cart)= 0.00023747 RMS(Int)= 0.00668374 Iteration 9 RMS(Cart)= 0.00013998 RMS(Int)= 0.00672402 Iteration 10 RMS(Cart)= 0.00008252 RMS(Int)= 0.00674785 Iteration 11 RMS(Cart)= 0.00004864 RMS(Int)= 0.00676193 Iteration 12 RMS(Cart)= 0.00002867 RMS(Int)= 0.00677023 Iteration 13 RMS(Cart)= 0.00001690 RMS(Int)= 0.00677513 Iteration 14 RMS(Cart)= 0.00000996 RMS(Int)= 0.00677802 Iteration 15 RMS(Cart)= 0.00000587 RMS(Int)= 0.00677973 Iteration 16 RMS(Cart)= 0.00000346 RMS(Int)= 0.00678073 Iteration 17 RMS(Cart)= 0.00000204 RMS(Int)= 0.00678132 Iteration 18 RMS(Cart)= 0.00000120 RMS(Int)= 0.00678167 Iteration 19 RMS(Cart)= 0.00000071 RMS(Int)= 0.00678188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121449 -0.566310 1.971299 2 6 0 0.007986 -0.009575 1.378819 3 7 0 1.249435 0.002667 2.091425 4 6 0 1.374450 0.426988 3.424950 5 8 0 0.471470 0.835583 4.108941 6 6 0 2.831602 0.279674 3.832926 7 6 0 3.542853 -0.293536 2.605567 8 6 0 2.465436 -0.436882 1.542457 9 8 0 2.609585 -0.850406 0.420670 10 1 0 4.333213 0.347418 2.212478 11 1 0 3.984676 -1.275388 2.781235 12 1 0 3.201916 1.258238 4.141840 13 1 0 2.882427 -0.372068 4.706293 14 6 0 -2.330914 -0.553912 1.287549 15 6 0 -2.413463 0.010610 0.018997 16 6 0 -1.281882 0.571864 -0.563407 17 6 0 -0.070056 0.570599 0.116422 18 1 0 0.812713 1.003314 -0.334156 19 1 0 -1.340191 1.015922 -1.549659 20 1 0 -3.357526 0.016791 -0.512251 21 1 0 -3.209937 -0.986696 1.749457 22 1 0 -1.055142 -0.994893 2.962065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391622 0.000000 3 N 2.441159 1.431486 0.000000 4 C 3.054383 2.498892 1.404979 0.000000 5 O 3.012011 2.895285 2.317186 1.204229 0.000000 6 C 4.450614 3.752215 2.369138 1.520342 2.440378 7 C 4.715126 3.752443 2.368933 2.427450 3.601172 8 C 3.614748 2.499686 1.404716 2.341004 3.490259 9 O 4.050404 2.897130 2.317145 3.490414 4.584478 10 H 5.535920 4.419279 3.105350 3.198546 4.329889 11 H 5.218362 4.402627 3.096903 3.182096 4.308320 12 H 5.170272 4.409402 3.097232 2.131793 2.763160 13 H 4.852725 4.412017 3.105579 2.134086 2.761877 14 C 1.389415 2.403140 3.711454 4.388663 4.212399 15 C 2.411145 2.777217 4.208544 5.110985 5.072580 16 C 2.783148 2.402929 3.712099 4.794171 4.997462 17 C 2.416311 1.391524 2.442179 3.612973 4.037781 18 H 3.394087 2.146582 2.659974 3.844291 4.459338 19 H 3.866323 3.383077 4.581522 5.697618 5.944274 20 H 3.392354 3.860506 5.291825 6.169392 6.056983 21 H 2.141896 3.383366 4.580587 5.081572 4.737153 22 H 1.081525 2.146569 2.657859 2.852880 2.645092 6 7 8 9 10 6 C 0.000000 7 C 1.529986 0.000000 8 C 2.427710 1.520387 0.000000 9 O 3.601369 2.440259 1.204237 0.000000 10 H 2.210266 1.090876 2.133693 2.759756 0.000000 11 H 2.203146 1.090917 2.132077 2.764733 1.754555 12 H 1.090938 2.210063 3.189455 4.317909 2.414925 13 H 1.090927 2.203493 3.191855 4.320857 2.973475 14 C 5.815960 6.025454 4.804544 5.024730 6.788113 15 C 6.490698 6.500811 5.130773 5.112113 7.102284 16 C 6.027758 5.836897 4.415271 4.258494 6.267791 17 C 4.724051 4.471653 3.078524 3.048327 4.881807 18 H 4.686591 4.216332 2.885713 2.689757 4.394254 19 H 6.849682 6.544058 5.114159 4.792297 6.840182 20 H 7.566702 7.578411 6.191488 6.101539 8.165839 21 H 6.514962 6.842043 5.705699 5.970853 7.674201 22 H 4.182069 4.664820 3.836812 4.462038 5.603396 11 12 13 14 15 11 H 0.000000 12 H 2.980473 0.000000 13 H 2.395159 1.754587 0.000000 14 C 6.529801 6.484063 6.236970 0.000000 15 C 7.086602 7.077209 7.082629 1.390943 0.000000 16 C 6.506581 6.535663 6.782492 2.407047 1.390926 17 C 5.191315 5.232842 5.538293 2.783441 2.411356 18 H 4.995948 5.080139 5.619743 3.864876 3.393875 19 H 7.236087 7.285782 7.674239 3.390525 2.150174 20 H 8.150135 8.138060 8.143796 2.149165 1.083290 21 H 7.273951 7.202435 6.799819 1.083209 2.150228 22 H 5.050856 4.958932 4.351401 2.150828 3.393777 16 17 18 19 20 16 C 0.000000 17 C 1.389493 0.000000 18 H 2.150821 1.081454 0.000000 19 H 1.083181 2.141818 2.472367 0.000000 20 H 2.149191 3.392550 4.289037 2.478734 0.000000 21 H 3.390552 3.866629 4.948059 4.288426 2.478727 22 H 3.864594 3.393942 4.283314 4.947755 4.288979 21 22 21 H 0.000000 22 H 2.472575 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6185227 0.6076846 0.4798391 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.1140564215 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.53D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004821 0.025750 -0.005883 Rot= 0.999980 -0.005308 0.000266 -0.003317 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893548952 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038369 -0.001244672 0.000025822 2 6 -0.000500813 0.002838989 0.001367907 3 7 -0.000594505 -0.001659514 -0.000292169 4 6 0.000357244 0.000158988 -0.000236867 5 8 0.000320643 0.000108425 0.000398833 6 6 -0.000048641 -0.000111793 0.000003078 7 6 -0.000026033 -0.000136930 0.000023225 8 6 0.000230636 0.000501707 0.000176251 9 8 0.000109967 -0.000141671 0.000025283 10 1 -0.000064235 0.000186375 0.000269089 11 1 0.000088912 -0.000016930 -0.000302508 12 1 0.000199311 -0.000060257 -0.000238412 13 1 -0.000182521 0.000204109 0.000141761 14 6 0.000177335 -0.000064621 -0.000237072 15 6 -0.000210894 0.000147967 0.000031398 16 6 0.000084852 -0.000156498 0.000082405 17 6 0.000389009 -0.000537541 -0.000886848 18 1 -0.000164158 -0.000140649 0.000007625 19 1 0.000015712 0.000017022 0.000027289 20 1 -0.000005170 -0.000012849 -0.000022549 21 1 0.000058044 0.000016455 0.000012143 22 1 -0.000196328 0.000103888 -0.000375684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838989 RMS 0.000520576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019243 RMS 0.000256734 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00521 0.00933 0.01756 0.01850 Eigenvalues --- 0.01874 0.02131 0.02201 0.02268 0.02304 Eigenvalues --- 0.02668 0.02768 0.02839 0.03518 0.03622 Eigenvalues --- 0.04762 0.04939 0.05140 0.07485 0.08541 Eigenvalues --- 0.08994 0.10290 0.12793 0.14397 0.14743 Eigenvalues --- 0.15504 0.15942 0.17937 0.19707 0.21104 Eigenvalues --- 0.21668 0.21901 0.22392 0.24696 0.25082 Eigenvalues --- 0.25346 0.27208 0.28689 0.30445 0.34478 Eigenvalues --- 0.34554 0.34632 0.34755 0.34918 0.35574 Eigenvalues --- 0.35638 0.35715 0.35862 0.35978 0.36750 Eigenvalues --- 0.40235 0.42992 0.43182 0.45965 0.47024 Eigenvalues --- 0.48842 0.50640 0.91985 0.980311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17647686D-04 EMin= 6.39422768D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01804549 RMS(Int)= 0.00011416 Iteration 2 RMS(Cart)= 0.00022483 RMS(Int)= 0.00002468 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002468 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000198 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62978 0.00040 0.00000 0.00099 0.00100 2.63078 R2 2.62561 0.00003 0.00000 0.00015 0.00015 2.62577 R3 2.04379 -0.00040 0.00000 -0.00109 -0.00109 2.04270 R4 2.70512 0.00031 0.00000 0.00009 0.00009 2.70521 R5 2.62960 0.00045 0.00000 0.00136 0.00137 2.63097 R6 2.65503 0.00050 0.00000 0.00149 0.00149 2.65652 R7 2.65453 0.00030 0.00000 0.00146 0.00146 2.65599 R8 2.27566 0.00002 0.00000 0.00011 0.00011 2.27578 R9 2.87303 -0.00007 0.00000 -0.00083 -0.00083 2.87220 R10 2.89125 -0.00029 0.00000 -0.00156 -0.00157 2.88969 R11 2.06157 -0.00005 0.00000 -0.00020 -0.00020 2.06138 R12 2.06155 -0.00002 0.00000 0.00010 0.00010 2.06165 R13 2.87311 -0.00015 0.00000 -0.00065 -0.00065 2.87246 R14 2.06146 -0.00003 0.00000 0.00008 0.00008 2.06153 R15 2.06154 0.00000 0.00000 -0.00007 -0.00007 2.06147 R16 2.27568 0.00004 0.00000 0.00009 0.00009 2.27577 R17 2.62850 -0.00005 0.00000 -0.00036 -0.00037 2.62813 R18 2.04697 -0.00005 0.00000 -0.00011 -0.00011 2.04686 R19 2.62847 -0.00005 0.00000 -0.00022 -0.00023 2.62824 R20 2.04712 0.00002 0.00000 0.00009 0.00009 2.04721 R21 2.62576 -0.00008 0.00000 -0.00001 -0.00001 2.62575 R22 2.04692 -0.00002 0.00000 -0.00010 -0.00010 2.04682 R23 2.04365 -0.00019 0.00000 -0.00088 -0.00088 2.04277 A1 2.08679 -0.00009 0.00000 -0.00027 -0.00025 2.08654 A2 2.09301 0.00023 0.00000 0.00184 0.00182 2.09483 A3 2.10333 -0.00014 0.00000 -0.00158 -0.00160 2.10174 A4 2.08901 0.00071 0.00000 0.00192 0.00177 2.09078 A5 2.10310 -0.00022 0.00000 -0.00080 -0.00091 2.10219 A6 2.09057 -0.00047 0.00000 -0.00021 -0.00037 2.09021 A7 2.15585 0.00102 0.00000 0.00349 0.00345 2.15930 A8 2.15738 -0.00044 0.00000 -0.00051 -0.00055 2.15683 A9 1.96970 -0.00057 0.00000 -0.00265 -0.00267 1.96702 A10 2.18323 0.00051 0.00000 0.00155 0.00155 2.18478 A11 1.88674 0.00016 0.00000 0.00119 0.00119 1.88794 A12 2.21322 -0.00067 0.00000 -0.00274 -0.00274 2.21047 A13 1.84065 0.00011 0.00000 0.00031 0.00030 1.84095 A14 1.89063 0.00013 0.00000 0.00028 0.00028 1.89091 A15 1.89375 -0.00020 0.00000 -0.00094 -0.00094 1.89281 A16 1.98823 -0.00033 0.00000 -0.00380 -0.00380 1.98443 A17 1.97876 0.00027 0.00000 0.00467 0.00468 1.98344 A18 1.86855 0.00002 0.00000 -0.00057 -0.00057 1.86798 A19 1.84089 -0.00004 0.00000 -0.00009 -0.00010 1.84079 A20 1.98859 -0.00029 0.00000 -0.00471 -0.00470 1.98389 A21 1.97827 0.00030 0.00000 0.00581 0.00581 1.98408 A22 1.89321 0.00019 0.00000 0.00008 0.00007 1.89328 A23 1.89098 -0.00014 0.00000 -0.00060 -0.00061 1.89037 A24 1.86859 -0.00001 0.00000 -0.00052 -0.00052 1.86807 A25 1.88670 0.00034 0.00000 0.00135 0.00136 1.88806 A26 2.18354 -0.00002 0.00000 0.00066 0.00066 2.18420 A27 2.21294 -0.00032 0.00000 -0.00201 -0.00201 2.21092 A28 2.09913 0.00023 0.00000 0.00128 0.00128 2.10041 A29 2.08631 -0.00015 0.00000 -0.00142 -0.00142 2.08489 A30 2.09775 -0.00008 0.00000 0.00014 0.00014 2.09789 A31 2.09135 -0.00009 0.00000 -0.00100 -0.00102 2.09032 A32 2.09588 0.00005 0.00000 0.00007 0.00008 2.09596 A33 2.09595 0.00003 0.00000 0.00095 0.00095 2.09690 A34 2.09936 0.00011 0.00000 0.00080 0.00080 2.10015 A35 2.09772 -0.00003 0.00000 0.00079 0.00080 2.09851 A36 2.08610 -0.00008 0.00000 -0.00159 -0.00159 2.08452 A37 2.08651 0.00006 0.00000 0.00020 0.00022 2.08673 A38 2.09327 0.00002 0.00000 0.00084 0.00083 2.09410 A39 2.10330 -0.00008 0.00000 -0.00103 -0.00104 2.10226 D1 3.12028 0.00043 0.00000 0.01707 0.01708 3.13735 D2 0.01250 -0.00036 0.00000 -0.01422 -0.01421 -0.00172 D3 -0.00979 0.00045 0.00000 0.01893 0.01894 0.00915 D4 -3.11757 -0.00034 0.00000 -0.01235 -0.01235 -3.12992 D5 0.00032 0.00009 0.00000 0.00475 0.00475 0.00507 D6 -3.14077 0.00009 0.00000 0.00380 0.00380 -3.13697 D7 3.13032 0.00007 0.00000 0.00289 0.00290 3.13322 D8 -0.01077 0.00007 0.00000 0.00194 0.00195 -0.00882 D9 -0.83776 -0.00065 0.00000 0.00000 0.00000 -0.83776 D10 2.27715 -0.00027 0.00000 0.01658 0.01659 2.29374 D11 2.27026 0.00013 0.00000 0.03105 0.03106 2.30132 D12 -0.89802 0.00051 0.00000 0.04763 0.04765 -0.85037 D13 -0.01884 0.00038 0.00000 0.01498 0.01497 -0.00387 D14 3.13829 0.00037 0.00000 0.01393 0.01391 -3.13098 D15 -3.12659 -0.00043 0.00000 -0.01638 -0.01635 3.14024 D16 0.03055 -0.00044 0.00000 -0.01743 -0.01741 0.01314 D17 -0.01360 0.00010 0.00000 0.00869 0.00869 -0.00491 D18 3.12994 0.00015 0.00000 0.00826 0.00827 3.13821 D19 -3.13108 -0.00024 0.00000 -0.00632 -0.00631 -3.13739 D20 0.01247 -0.00019 0.00000 -0.00674 -0.00673 0.00574 D21 -3.12349 -0.00017 0.00000 -0.01183 -0.01179 -3.13529 D22 0.01992 -0.00018 0.00000 -0.01463 -0.01461 0.00531 D23 -0.00604 0.00019 0.00000 0.00325 0.00324 -0.00280 D24 3.13737 0.00018 0.00000 0.00045 0.00043 3.13780 D25 -0.01345 0.00010 0.00000 0.00727 0.00727 -0.00618 D26 2.12152 -0.00016 0.00000 0.00310 0.00310 2.12462 D27 -2.13890 -0.00018 0.00000 0.00207 0.00207 -2.13682 D28 3.13014 0.00015 0.00000 0.00683 0.00683 3.13697 D29 -1.01808 -0.00010 0.00000 0.00266 0.00266 -1.01542 D30 1.00469 -0.00012 0.00000 0.00163 0.00164 1.00633 D31 0.00970 0.00001 0.00000 -0.00526 -0.00526 0.00443 D32 2.08414 0.00004 0.00000 -0.00787 -0.00786 2.07628 D33 -2.05630 0.00004 0.00000 -0.00765 -0.00766 -2.06396 D34 -2.06121 -0.00004 0.00000 -0.00369 -0.00369 -2.06490 D35 0.01324 -0.00001 0.00000 -0.00629 -0.00629 0.00695 D36 2.15597 -0.00001 0.00000 -0.00608 -0.00608 2.14990 D37 2.07918 -0.00002 0.00000 -0.00364 -0.00363 2.07555 D38 -2.12956 0.00001 0.00000 -0.00624 -0.00624 -2.13579 D39 0.01318 0.00001 0.00000 -0.00603 -0.00603 0.00716 D40 -0.00283 -0.00011 0.00000 0.00156 0.00156 -0.00127 D41 3.13690 -0.00010 0.00000 0.00443 0.00443 3.14133 D42 -2.13976 0.00016 0.00000 0.00714 0.00715 -2.13262 D43 0.99997 0.00017 0.00000 0.01001 0.01002 1.00999 D44 2.12071 0.00014 0.00000 0.00804 0.00804 2.12875 D45 -1.02274 0.00015 0.00000 0.01091 0.01091 -1.01183 D46 -0.00665 0.00014 0.00000 0.00384 0.00384 -0.00281 D47 3.13936 -0.00001 0.00000 -0.00040 -0.00040 3.13896 D48 3.13443 0.00015 0.00000 0.00479 0.00480 3.13923 D49 -0.00274 -0.00000 0.00000 0.00055 0.00056 -0.00218 D50 0.00024 -0.00012 0.00000 -0.00308 -0.00308 -0.00285 D51 -3.13815 -0.00015 0.00000 -0.00498 -0.00498 3.14006 D52 3.13740 0.00003 0.00000 0.00116 0.00116 3.13856 D53 -0.00098 -0.00000 0.00000 -0.00074 -0.00074 -0.00172 D54 0.01242 -0.00014 0.00000 -0.00627 -0.00626 0.00616 D55 3.13838 -0.00013 0.00000 -0.00519 -0.00518 3.13319 D56 -3.13236 -0.00011 0.00000 -0.00438 -0.00438 -3.13674 D57 -0.00640 -0.00009 0.00000 -0.00330 -0.00330 -0.00970 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.055459 0.001800 NO RMS Displacement 0.018012 0.001200 NO Predicted change in Energy=-5.926255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133080 -0.550554 1.979398 2 6 0 0.000522 0.003280 1.390927 3 7 0 1.243124 0.003056 2.101721 4 6 0 1.377485 0.416424 3.438606 5 8 0 0.480214 0.818320 4.134087 6 6 0 2.836844 0.267563 3.836369 7 6 0 3.543227 -0.284368 2.597531 8 6 0 2.459544 -0.422191 1.540573 9 8 0 2.600281 -0.824662 0.414288 10 1 0 4.323329 0.372018 2.209336 11 1 0 3.997616 -1.263965 2.752261 12 1 0 3.207244 1.243140 4.154125 13 1 0 2.892907 -0.393122 4.702735 14 6 0 -2.337740 -0.543080 1.286986 15 6 0 -2.411991 0.007822 0.012164 16 6 0 -1.274496 0.556792 -0.570137 17 6 0 -0.066641 0.560246 0.116706 18 1 0 0.820431 0.979424 -0.337082 19 1 0 -1.323367 0.986574 -1.563147 20 1 0 -3.352804 0.009260 -0.524945 21 1 0 -3.219751 -0.970522 1.748035 22 1 0 -1.075696 -0.971455 2.973381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392151 0.000000 3 N 2.442907 1.431534 0.000000 4 C 3.060600 2.501941 1.405769 0.000000 5 O 3.019804 2.901607 2.318879 1.204288 0.000000 6 C 4.458470 3.754299 2.370424 1.519903 2.438376 7 C 4.724488 3.753585 2.370425 2.426717 3.599858 8 C 3.621601 2.500043 1.405490 2.340226 3.490406 9 O 4.057424 2.897941 2.318280 3.490275 4.585955 10 H 5.538629 4.415023 3.104090 3.192346 4.321272 11 H 5.237395 4.408617 3.100930 3.187454 4.314796 12 H 5.175441 4.410849 3.099667 2.131535 2.759994 13 H 4.863118 4.414873 3.105481 2.133047 2.758992 14 C 1.389496 2.403494 3.712768 4.399207 4.230870 15 C 2.411930 2.778709 4.210242 5.125191 5.100197 16 C 2.783226 2.403709 3.712663 4.808610 5.027637 17 C 2.416773 1.392250 2.442588 3.625080 4.062636 18 H 3.394572 2.147352 2.660775 3.857862 4.486988 19 H 3.866342 3.383208 4.580987 5.712898 5.978268 20 H 3.392978 3.862045 5.293578 6.184752 6.087133 21 H 2.141051 3.383190 4.581507 5.090799 4.752151 22 H 1.080949 2.147677 2.662027 2.856701 2.640339 6 7 8 9 10 6 C 0.000000 7 C 1.529158 0.000000 8 C 2.426684 1.520041 0.000000 9 O 3.599938 2.438773 1.204287 0.000000 10 H 2.206306 1.090916 2.133473 2.761002 0.000000 11 H 2.206413 1.090881 2.131299 2.758921 1.754223 12 H 1.090833 2.206615 3.187952 4.316316 2.405557 13 H 1.090980 2.206044 3.191852 4.320027 2.974658 14 C 5.825189 6.030774 4.805503 5.022444 6.786603 15 C 6.499406 6.498778 5.123748 5.096823 7.093993 16 C 6.033578 5.826845 4.399609 4.229823 6.252620 17 C 4.727768 4.460832 3.061731 3.019768 4.866865 18 H 4.689388 4.197945 2.859511 2.643322 4.373040 19 H 6.854130 6.527654 5.091965 4.752456 6.818686 20 H 7.576247 7.575706 6.183519 6.084144 8.156648 21 H 6.525055 6.850571 5.709475 5.972683 7.675498 22 H 4.193791 4.684848 3.853902 4.481441 5.615885 11 12 13 14 15 11 H 0.000000 12 H 2.979175 0.000000 13 H 2.404808 1.754176 0.000000 14 C 6.542434 6.492913 6.248960 0.000000 15 C 7.085804 7.089263 7.092542 1.390746 0.000000 16 C 6.492199 6.547955 6.787692 2.406057 1.390804 17 C 5.176107 5.242654 5.540713 2.782943 2.411797 18 H 4.967025 5.092873 5.619501 3.863892 3.393307 19 H 7.211139 7.299278 7.677356 3.389992 2.150503 20 H 8.147996 8.151710 8.154720 2.149075 1.083337 21 H 7.292802 7.210814 6.813827 1.083151 2.150089 22 H 5.086546 4.964087 4.367487 2.149463 3.393150 16 17 18 19 20 16 C 0.000000 17 C 1.389488 0.000000 18 H 2.149803 1.080986 0.000000 19 H 1.083129 2.140799 2.469647 0.000000 20 H 2.149697 3.393253 4.288636 2.480246 0.000000 21 H 3.389783 3.866082 4.947027 4.288405 2.478731 22 H 3.864140 3.394833 4.284903 4.947252 4.287809 21 22 21 H 0.000000 22 H 2.469503 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6181734 0.6082725 0.4783991 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0058844804 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.56D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003356 0.012263 0.005873 Rot= 0.999998 -0.001743 -0.000207 -0.000755 Ang= -0.22 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893607009 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105950 -0.000234547 -0.000082327 2 6 -0.000041953 0.000380282 0.000170341 3 7 -0.000117584 -0.000386815 0.000060035 4 6 0.000026185 0.000223437 -0.000198373 5 8 0.000020271 -0.000030461 -0.000013166 6 6 0.000003953 -0.000022647 0.000117794 7 6 0.000059610 -0.000113167 -0.000101420 8 6 0.000062613 0.000005677 0.000098390 9 8 0.000108006 -0.000005007 0.000015956 10 1 -0.000031104 0.000044912 0.000014915 11 1 -0.000015377 0.000008780 0.000019419 12 1 0.000004058 0.000033111 -0.000040790 13 1 -0.000000328 -0.000003541 -0.000052329 14 6 0.000103231 0.000001481 0.000079714 15 6 -0.000121110 -0.000004592 -0.000053558 16 6 0.000170675 0.000010331 0.000089533 17 6 -0.000049517 0.000047318 -0.000038103 18 1 -0.000050523 -0.000011528 0.000004926 19 1 -0.000079978 -0.000006928 -0.000031778 20 1 0.000049401 0.000025665 -0.000028252 21 1 -0.000021310 -0.000018973 -0.000018949 22 1 0.000026731 0.000057211 -0.000011979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386815 RMS 0.000101528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235373 RMS 0.000052592 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 53 out of 61 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= -5.81D-05 DEPred=-5.93D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 1.8719D+00 2.5611D-01 Trust test= 9.80D-01 RLast= 8.54D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00522 0.00926 0.01757 0.01845 Eigenvalues --- 0.01902 0.02145 0.02203 0.02268 0.02303 Eigenvalues --- 0.02668 0.02769 0.02838 0.03518 0.03601 Eigenvalues --- 0.04757 0.04942 0.05141 0.07495 0.08544 Eigenvalues --- 0.08993 0.10275 0.12818 0.14396 0.14748 Eigenvalues --- 0.15527 0.15942 0.18070 0.19758 0.21131 Eigenvalues --- 0.21620 0.22035 0.22348 0.24705 0.25112 Eigenvalues --- 0.25313 0.27160 0.28642 0.30438 0.34479 Eigenvalues --- 0.34555 0.34642 0.34754 0.34933 0.35577 Eigenvalues --- 0.35638 0.35724 0.35934 0.35994 0.36952 Eigenvalues --- 0.40173 0.43000 0.43167 0.45931 0.47004 Eigenvalues --- 0.48831 0.50486 0.91986 0.980371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.77052442D-07 EMin= 6.39523761D-04 Quartic linear search produced a step of -0.01658. Iteration 1 RMS(Cart)= 0.00074077 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63078 0.00008 -0.00002 0.00017 0.00016 2.63094 R2 2.62577 -0.00004 -0.00000 -0.00013 -0.00014 2.62563 R3 2.04270 -0.00003 0.00002 -0.00009 -0.00007 2.04263 R4 2.70521 0.00006 -0.00000 0.00005 0.00005 2.70526 R5 2.63097 0.00004 -0.00002 0.00007 0.00005 2.63102 R6 2.65652 -0.00010 -0.00002 -0.00014 -0.00017 2.65635 R7 2.65599 0.00017 -0.00002 0.00024 0.00021 2.65620 R8 2.27578 -0.00003 -0.00000 0.00000 -0.00000 2.27577 R9 2.87220 0.00002 0.00001 0.00000 0.00002 2.87222 R10 2.88969 -0.00002 0.00003 0.00006 0.00008 2.88977 R11 2.06138 0.00002 0.00000 0.00002 0.00003 2.06140 R12 2.06165 -0.00004 -0.00000 -0.00009 -0.00009 2.06156 R13 2.87246 -0.00005 0.00001 -0.00012 -0.00011 2.87235 R14 2.06153 -0.00000 -0.00000 0.00001 0.00001 2.06154 R15 2.06147 -0.00001 0.00000 -0.00007 -0.00007 2.06139 R16 2.27577 -0.00000 -0.00000 0.00002 0.00002 2.27579 R17 2.62813 0.00005 0.00001 0.00015 0.00016 2.62829 R18 2.04686 0.00002 0.00000 0.00005 0.00005 2.04691 R19 2.62824 -0.00000 0.00000 -0.00005 -0.00005 2.62819 R20 2.04721 -0.00003 -0.00000 -0.00009 -0.00010 2.04711 R21 2.62575 -0.00007 0.00000 -0.00015 -0.00015 2.62561 R22 2.04682 0.00003 0.00000 0.00010 0.00010 2.04692 R23 2.04277 -0.00005 0.00001 -0.00012 -0.00011 2.04266 A1 2.08654 0.00001 0.00000 0.00001 0.00001 2.08655 A2 2.09483 -0.00005 -0.00003 -0.00021 -0.00024 2.09459 A3 2.10174 0.00003 0.00003 0.00020 0.00022 2.10196 A4 2.09078 0.00002 -0.00003 -0.00002 -0.00004 2.09074 A5 2.10219 -0.00004 0.00002 -0.00011 -0.00009 2.10210 A6 2.09021 0.00002 0.00001 0.00012 0.00013 2.09034 A7 2.15930 -0.00014 -0.00006 -0.00051 -0.00057 2.15873 A8 2.15683 0.00024 0.00001 0.00081 0.00082 2.15765 A9 1.96702 -0.00009 0.00004 -0.00029 -0.00025 1.96677 A10 2.18478 -0.00003 -0.00003 -0.00007 -0.00010 2.18468 A11 1.88794 0.00007 -0.00002 0.00024 0.00022 1.88816 A12 2.21047 -0.00003 0.00005 -0.00017 -0.00012 2.21035 A13 1.84095 0.00000 -0.00000 -0.00007 -0.00008 1.84087 A14 1.89091 -0.00001 -0.00000 -0.00001 -0.00001 1.89089 A15 1.89281 0.00001 0.00002 -0.00003 -0.00002 1.89279 A16 1.98443 -0.00002 0.00006 -0.00032 -0.00026 1.98417 A17 1.98344 -0.00001 -0.00008 0.00005 -0.00003 1.98341 A18 1.86798 0.00003 0.00001 0.00038 0.00039 1.86837 A19 1.84079 -0.00002 0.00000 -0.00006 -0.00006 1.84073 A20 1.98389 -0.00003 0.00008 -0.00059 -0.00052 1.98337 A21 1.98408 0.00001 -0.00010 0.00026 0.00016 1.98425 A22 1.89328 0.00001 -0.00000 -0.00027 -0.00027 1.89302 A23 1.89037 0.00002 0.00001 0.00029 0.00030 1.89067 A24 1.86807 0.00002 0.00001 0.00037 0.00038 1.86846 A25 1.88806 0.00004 -0.00002 0.00019 0.00017 1.88823 A26 2.18420 0.00010 -0.00001 0.00026 0.00025 2.18444 A27 2.21092 -0.00015 0.00003 -0.00045 -0.00041 2.21051 A28 2.10041 0.00000 -0.00002 0.00010 0.00008 2.10049 A29 2.08489 0.00002 0.00002 0.00008 0.00010 2.08499 A30 2.09789 -0.00002 -0.00000 -0.00018 -0.00018 2.09771 A31 2.09032 -0.00003 0.00002 -0.00018 -0.00016 2.09016 A32 2.09596 0.00007 -0.00000 0.00034 0.00034 2.09630 A33 2.09690 -0.00004 -0.00002 -0.00016 -0.00018 2.09672 A34 2.10015 0.00004 -0.00001 0.00017 0.00015 2.10031 A35 2.09851 -0.00010 -0.00001 -0.00045 -0.00046 2.09805 A36 2.08452 0.00006 0.00003 0.00028 0.00031 2.08483 A37 2.08673 0.00001 -0.00000 0.00002 0.00001 2.08674 A38 2.09410 0.00002 -0.00001 0.00016 0.00015 2.09425 A39 2.10226 -0.00002 0.00002 -0.00018 -0.00016 2.10210 D1 3.13735 0.00004 -0.00028 0.00027 -0.00002 3.13733 D2 -0.00172 -0.00002 0.00024 0.00026 0.00050 -0.00122 D3 0.00915 0.00005 -0.00031 0.00062 0.00031 0.00946 D4 -3.12992 -0.00000 0.00020 0.00062 0.00083 -3.12909 D5 0.00507 0.00000 -0.00008 -0.00027 -0.00035 0.00472 D6 -3.13697 -0.00000 -0.00006 -0.00047 -0.00053 -3.13749 D7 3.13322 -0.00001 -0.00005 -0.00063 -0.00068 3.13254 D8 -0.00882 -0.00002 -0.00003 -0.00083 -0.00086 -0.00968 D9 -0.83776 -0.00020 -0.00000 0.00000 0.00000 -0.83776 D10 2.29374 -0.00011 -0.00028 0.00048 0.00021 2.29394 D11 2.30132 -0.00014 -0.00052 0.00000 -0.00051 2.30081 D12 -0.85037 -0.00006 -0.00079 0.00048 -0.00031 -0.85067 D13 -0.00387 0.00002 -0.00025 -0.00004 -0.00029 -0.00416 D14 -3.13098 0.00002 -0.00023 -0.00004 -0.00027 -3.13124 D15 3.14024 -0.00003 0.00027 -0.00004 0.00023 3.14047 D16 0.01314 -0.00004 0.00029 -0.00004 0.00025 0.01339 D17 -0.00491 0.00006 -0.00014 0.00072 0.00058 -0.00433 D18 3.13821 0.00004 -0.00014 0.00044 0.00030 3.13851 D19 -3.13739 -0.00002 0.00010 0.00028 0.00038 -3.13700 D20 0.00574 -0.00003 0.00011 -0.00000 0.00011 0.00585 D21 -3.13529 -0.00004 0.00020 -0.00073 -0.00053 -3.13582 D22 0.00531 -0.00004 0.00024 -0.00053 -0.00029 0.00502 D23 -0.00280 0.00003 -0.00005 -0.00030 -0.00035 -0.00315 D24 3.13780 0.00004 -0.00001 -0.00010 -0.00011 3.13769 D25 -0.00618 0.00002 -0.00012 0.00029 0.00017 -0.00601 D26 2.12462 -0.00001 -0.00005 -0.00013 -0.00018 2.12444 D27 -2.13682 0.00002 -0.00003 0.00029 0.00026 -2.13657 D28 3.13697 0.00001 -0.00011 0.00001 -0.00011 3.13687 D29 -1.01542 -0.00002 -0.00004 -0.00042 -0.00046 -1.01588 D30 1.00633 0.00001 -0.00003 0.00000 -0.00002 1.00630 D31 0.00443 0.00000 0.00009 -0.00045 -0.00036 0.00407 D32 2.07628 -0.00002 0.00013 -0.00115 -0.00102 2.07526 D33 -2.06396 -0.00001 0.00013 -0.00091 -0.00078 -2.06474 D34 -2.06490 0.00002 0.00006 -0.00022 -0.00016 -2.06505 D35 0.00695 -0.00000 0.00010 -0.00091 -0.00081 0.00614 D36 2.14990 0.00001 0.00010 -0.00067 -0.00057 2.14932 D37 2.07555 0.00001 0.00006 -0.00051 -0.00045 2.07510 D38 -2.13579 -0.00001 0.00010 -0.00121 -0.00110 -2.13690 D39 0.00716 -0.00000 0.00010 -0.00097 -0.00087 0.00629 D40 -0.00127 -0.00002 -0.00003 0.00046 0.00044 -0.00083 D41 3.14133 -0.00002 -0.00007 0.00026 0.00019 3.14152 D42 -2.13262 0.00003 -0.00012 0.00135 0.00123 -2.13139 D43 1.00999 0.00002 -0.00017 0.00115 0.00098 1.01097 D44 2.12875 -0.00002 -0.00013 0.00089 0.00076 2.12951 D45 -1.01183 -0.00002 -0.00018 0.00069 0.00051 -1.01132 D46 -0.00281 0.00001 -0.00006 0.00006 -0.00001 -0.00282 D47 3.13896 -0.00000 0.00001 -0.00001 -0.00000 3.13896 D48 3.13923 0.00001 -0.00008 0.00025 0.00017 3.13940 D49 -0.00218 0.00001 -0.00001 0.00019 0.00018 -0.00201 D50 -0.00285 -0.00000 0.00005 0.00017 0.00022 -0.00262 D51 3.14006 -0.00001 0.00008 -0.00003 0.00005 3.14011 D52 3.13856 0.00001 -0.00002 0.00024 0.00022 3.13878 D53 -0.00172 -0.00000 0.00001 0.00004 0.00005 -0.00167 D54 0.00616 -0.00001 0.00010 -0.00018 -0.00008 0.00608 D55 3.13319 -0.00001 0.00009 -0.00018 -0.00009 3.13310 D56 -3.13674 -0.00001 0.00007 0.00002 0.00009 -3.13664 D57 -0.00970 -0.00000 0.00005 0.00002 0.00007 -0.00963 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003213 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-4.542084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133022 -0.550586 1.979360 2 6 0 0.000697 0.002842 1.390538 3 7 0 1.243439 0.002325 2.101143 4 6 0 1.377356 0.415981 3.437891 5 8 0 0.479707 0.817636 4.133024 6 6 0 2.836560 0.267527 3.836408 7 6 0 3.543625 -0.284357 2.597885 8 6 0 2.460312 -0.422974 1.540734 9 8 0 2.601981 -0.825885 0.414711 10 1 0 4.322955 0.373010 2.209789 11 1 0 3.998878 -1.263459 2.752941 12 1 0 3.206646 1.243321 4.153915 13 1 0 2.892339 -0.393103 4.702774 14 6 0 -2.337770 -0.542845 1.287247 15 6 0 -2.412334 0.008274 0.012445 16 6 0 -1.274852 0.557155 -0.569907 17 6 0 -0.066816 0.560157 0.116460 18 1 0 0.820054 0.979251 -0.337666 19 1 0 -1.324294 0.987072 -1.562888 20 1 0 -3.353094 0.010046 -0.524653 21 1 0 -3.219782 -0.970376 1.748276 22 1 0 -1.075384 -0.971012 2.973491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392233 0.000000 3 N 2.442971 1.431561 0.000000 4 C 3.059993 2.501505 1.405681 0.000000 5 O 3.018475 2.900788 2.318741 1.204288 0.000000 6 C 4.458196 3.754259 2.370551 1.519912 2.438310 7 C 4.724878 3.753999 2.370611 2.426686 3.599810 8 C 3.622254 2.500717 1.405603 2.340052 3.490255 9 O 4.058838 2.899259 2.318539 3.490208 4.585963 10 H 5.538394 4.414761 3.103648 3.191651 4.320542 11 H 5.238607 4.409661 3.101531 3.187798 4.315107 12 H 5.174892 4.410573 3.099698 2.131545 2.760043 13 H 4.862645 4.414666 3.105434 2.133008 2.758858 14 C 1.389424 2.403512 3.712774 4.398497 4.229366 15 C 2.411995 2.778828 4.210388 5.124612 5.098837 16 C 2.783159 2.403671 3.712700 4.807971 5.026320 17 C 2.416804 1.392275 2.442726 3.624682 4.061744 18 H 3.394631 2.147419 2.661096 3.857809 4.486538 19 H 3.866329 3.383346 4.581277 5.712516 5.977168 20 H 3.393098 3.862114 5.293674 6.184149 6.085764 21 H 2.141072 3.383284 4.581593 5.090232 4.750814 22 H 1.080914 2.147575 2.661825 2.855757 2.638577 6 7 8 9 10 6 C 0.000000 7 C 1.529201 0.000000 8 C 2.426618 1.519984 0.000000 9 O 3.599803 2.438482 1.204298 0.000000 10 H 2.205989 1.090920 2.133229 2.760689 0.000000 11 H 2.206536 1.090843 2.131442 2.758643 1.754443 12 H 1.090848 2.206487 3.187832 4.316119 2.404832 13 H 1.090933 2.206028 3.191558 4.319617 2.974655 14 C 5.824827 6.031201 4.806268 5.024199 6.786393 15 C 6.499291 6.499506 5.124872 5.099117 7.094045 16 C 6.033508 5.827587 4.400786 4.232270 6.252685 17 C 4.727921 4.461609 3.062920 3.022010 4.866944 18 H 4.689962 4.199048 2.860955 2.645723 4.373485 19 H 6.854403 6.528797 5.093519 4.755349 6.819207 20 H 7.576079 7.576388 6.184580 6.086388 8.156633 21 H 6.524720 6.850995 5.710183 5.974295 7.675322 22 H 4.193079 4.684850 3.854126 4.482346 5.615309 11 12 13 14 15 11 H 0.000000 12 H 2.978978 0.000000 13 H 2.404953 1.754400 0.000000 14 C 6.543749 6.492204 6.248383 0.000000 15 C 7.087401 7.088727 7.092238 1.390831 0.000000 16 C 6.493704 6.547454 6.787463 2.405996 1.390780 17 C 5.177497 5.242452 5.540720 2.782909 2.411814 18 H 4.968553 5.093118 5.619943 3.863802 3.393185 19 H 7.213004 7.299104 7.677460 3.389845 2.150245 20 H 8.149597 8.151083 8.154383 2.149315 1.083286 21 H 7.294127 7.210168 6.813246 1.083179 2.150079 22 H 5.087465 4.963109 4.366603 2.149503 3.393262 16 17 18 19 20 16 C 0.000000 17 C 1.389410 0.000000 18 H 2.149589 1.080930 0.000000 19 H 1.083182 2.140962 2.469708 0.000000 20 H 2.149527 3.393121 4.288297 2.479626 0.000000 21 H 3.389702 3.866076 4.946966 4.288157 2.478954 22 H 3.864033 3.394747 4.284853 4.947199 4.288059 21 22 21 H 0.000000 22 H 2.469735 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6182050 0.6081985 0.4783656 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9917693298 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.57D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000335 -0.000471 -0.000211 Rot= 1.000000 0.000017 0.000018 0.000035 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. SCF Done: E(RB3LYP) = -591.893607530 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004194 -0.000203908 -0.000103537 2 6 -0.000053856 0.000376704 0.000121096 3 7 -0.000060322 -0.000384224 0.000063899 4 6 0.000033762 0.000212102 -0.000115937 5 8 0.000012144 0.000001469 0.000010616 6 6 0.000005123 -0.000013908 0.000047984 7 6 0.000003131 -0.000024073 -0.000039860 8 6 0.000040087 -0.000014563 -0.000002113 9 8 0.000019173 0.000014170 0.000023567 10 1 -0.000005971 0.000006801 0.000001657 11 1 -0.000006205 0.000002438 0.000008788 12 1 -0.000006226 0.000010312 -0.000010188 13 1 0.000006374 0.000000141 -0.000019341 14 6 0.000002773 -0.000001638 0.000006792 15 6 -0.000037509 -0.000025415 0.000032661 16 6 0.000071187 0.000014710 -0.000008581 17 6 -0.000002764 0.000008110 0.000007564 18 1 0.000003891 -0.000002252 0.000002920 19 1 -0.000034032 -0.000005630 0.000000667 20 1 0.000009946 0.000011847 -0.000016231 21 1 -0.000003456 -0.000001298 -0.000004912 22 1 0.000006943 0.000018104 -0.000007511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384224 RMS 0.000082236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200602 RMS 0.000031718 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 53 out of 61 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= -5.21D-07 DEPred=-4.54D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.08D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00526 0.00933 0.01756 0.01823 Eigenvalues --- 0.01890 0.02130 0.02200 0.02265 0.02307 Eigenvalues --- 0.02667 0.02770 0.02838 0.03523 0.03534 Eigenvalues --- 0.04763 0.04951 0.05063 0.07379 0.08539 Eigenvalues --- 0.08990 0.10315 0.12578 0.14211 0.14659 Eigenvalues --- 0.15697 0.15945 0.18169 0.19732 0.20979 Eigenvalues --- 0.21467 0.22172 0.22313 0.24479 0.25133 Eigenvalues --- 0.26149 0.26626 0.28488 0.30386 0.34473 Eigenvalues --- 0.34492 0.34642 0.34733 0.34862 0.35267 Eigenvalues --- 0.35595 0.35646 0.35761 0.36045 0.36193 Eigenvalues --- 0.39328 0.43019 0.43164 0.45682 0.47133 Eigenvalues --- 0.48991 0.49370 0.92160 0.979191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.07388990D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89475 0.10525 Iteration 1 RMS(Cart)= 0.00022063 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63094 0.00003 -0.00002 0.00008 0.00007 2.63100 R2 2.62563 -0.00000 0.00001 -0.00003 -0.00002 2.62561 R3 2.04263 -0.00001 0.00001 -0.00004 -0.00003 2.04260 R4 2.70526 0.00002 -0.00001 0.00004 0.00004 2.70530 R5 2.63102 -0.00001 -0.00000 0.00001 0.00001 2.63103 R6 2.65635 -0.00002 0.00002 -0.00011 -0.00009 2.65626 R7 2.65620 0.00005 -0.00002 0.00017 0.00015 2.65636 R8 2.27577 -0.00000 0.00000 0.00001 0.00001 2.27579 R9 2.87222 0.00001 -0.00000 0.00003 0.00003 2.87225 R10 2.88977 0.00000 -0.00001 0.00006 0.00005 2.88982 R11 2.06140 0.00000 -0.00000 0.00002 0.00001 2.06142 R12 2.06156 -0.00001 0.00001 -0.00007 -0.00006 2.06151 R13 2.87235 -0.00003 0.00001 -0.00011 -0.00010 2.87226 R14 2.06154 -0.00000 -0.00000 -0.00001 -0.00001 2.06153 R15 2.06139 -0.00000 0.00001 -0.00003 -0.00002 2.06138 R16 2.27579 -0.00002 -0.00000 -0.00002 -0.00002 2.27577 R17 2.62829 -0.00001 -0.00002 0.00001 -0.00001 2.62828 R18 2.04691 0.00000 -0.00001 0.00001 0.00001 2.04692 R19 2.62819 0.00003 0.00000 0.00006 0.00007 2.62826 R20 2.04711 -0.00000 0.00001 -0.00002 -0.00001 2.04710 R21 2.62561 -0.00001 0.00002 -0.00006 -0.00004 2.62556 R22 2.04692 -0.00000 -0.00001 0.00002 0.00001 2.04693 R23 2.04266 0.00000 0.00001 -0.00002 -0.00000 2.04266 A1 2.08655 0.00001 -0.00000 0.00004 0.00004 2.08659 A2 2.09459 -0.00002 0.00003 -0.00015 -0.00012 2.09447 A3 2.10196 0.00000 -0.00002 0.00010 0.00008 2.10204 A4 2.09074 0.00006 0.00000 0.00018 0.00018 2.09092 A5 2.10210 -0.00001 0.00001 -0.00003 -0.00002 2.10208 A6 2.09034 -0.00005 -0.00001 -0.00015 -0.00016 2.09018 A7 2.15873 0.00000 0.00006 -0.00003 0.00003 2.15875 A8 2.15765 0.00002 -0.00009 0.00016 0.00007 2.15772 A9 1.96677 -0.00002 0.00003 -0.00012 -0.00009 1.96668 A10 2.18468 0.00001 0.00001 0.00004 0.00005 2.18473 A11 1.88816 0.00001 -0.00002 0.00010 0.00007 1.88823 A12 2.21035 -0.00002 0.00001 -0.00014 -0.00013 2.21022 A13 1.84087 0.00000 0.00001 -0.00004 -0.00003 1.84084 A14 1.89089 -0.00001 0.00000 -0.00013 -0.00013 1.89077 A15 1.89279 0.00001 0.00000 0.00010 0.00011 1.89290 A16 1.98417 -0.00001 0.00003 -0.00011 -0.00008 1.98409 A17 1.98341 0.00000 0.00000 -0.00002 -0.00002 1.98339 A18 1.86837 0.00001 -0.00004 0.00019 0.00015 1.86852 A19 1.84073 -0.00000 0.00001 -0.00002 -0.00001 1.84072 A20 1.98337 -0.00001 0.00005 -0.00011 -0.00005 1.98332 A21 1.98425 0.00000 -0.00002 -0.00006 -0.00008 1.98417 A22 1.89302 -0.00000 0.00003 -0.00005 -0.00002 1.89300 A23 1.89067 0.00001 -0.00003 0.00008 0.00005 1.89072 A24 1.86846 0.00001 -0.00004 0.00016 0.00012 1.86857 A25 1.88823 0.00001 -0.00002 0.00008 0.00006 1.88829 A26 2.18444 0.00002 -0.00003 0.00007 0.00004 2.18449 A27 2.21051 -0.00003 0.00004 -0.00015 -0.00011 2.21041 A28 2.10049 -0.00001 -0.00001 -0.00003 -0.00003 2.10045 A29 2.08499 0.00001 -0.00001 0.00007 0.00006 2.08505 A30 2.09771 0.00000 0.00002 -0.00005 -0.00003 2.09768 A31 2.09016 0.00000 0.00002 -0.00002 -0.00000 2.09016 A32 2.09630 0.00002 -0.00004 0.00020 0.00016 2.09646 A33 2.09672 -0.00002 0.00002 -0.00017 -0.00016 2.09657 A34 2.10031 0.00001 -0.00002 0.00005 0.00003 2.10034 A35 2.09805 -0.00004 0.00005 -0.00032 -0.00027 2.09778 A36 2.08483 0.00003 -0.00003 0.00027 0.00023 2.08506 A37 2.08674 -0.00000 -0.00000 -0.00002 -0.00002 2.08672 A38 2.09425 -0.00000 -0.00002 0.00001 -0.00001 2.09424 A39 2.10210 0.00001 0.00002 0.00001 0.00003 2.10213 D1 3.13733 0.00004 0.00000 0.00002 0.00002 3.13735 D2 -0.00122 -0.00003 -0.00005 0.00021 0.00016 -0.00106 D3 0.00946 0.00005 -0.00003 0.00024 0.00021 0.00966 D4 -3.12909 -0.00002 -0.00009 0.00043 0.00034 -3.12875 D5 0.00472 0.00001 0.00004 -0.00012 -0.00009 0.00463 D6 -3.13749 0.00001 0.00006 -0.00014 -0.00009 -3.13758 D7 3.13254 0.00000 0.00007 -0.00035 -0.00028 3.13226 D8 -0.00968 0.00000 0.00009 -0.00037 -0.00028 -0.00995 D9 -0.83776 -0.00020 -0.00000 0.00000 0.00000 -0.83776 D10 2.29394 -0.00012 -0.00002 0.00032 0.00030 2.29424 D11 2.30081 -0.00013 0.00005 -0.00019 -0.00014 2.30067 D12 -0.85067 -0.00004 0.00003 0.00013 0.00016 -0.85051 D13 -0.00416 0.00003 0.00003 -0.00015 -0.00012 -0.00428 D14 -3.13124 0.00003 0.00003 -0.00008 -0.00005 -3.13130 D15 3.14047 -0.00004 -0.00002 0.00004 0.00002 3.14049 D16 0.01339 -0.00004 -0.00003 0.00011 0.00008 0.01347 D17 -0.00433 0.00005 -0.00006 0.00020 0.00014 -0.00420 D18 3.13851 0.00004 -0.00003 0.00018 0.00015 3.13866 D19 -3.13700 -0.00003 -0.00004 -0.00009 -0.00013 -3.13713 D20 0.00585 -0.00003 -0.00001 -0.00011 -0.00012 0.00572 D21 -3.13582 -0.00004 0.00006 -0.00002 0.00003 -3.13579 D22 0.00502 -0.00004 0.00003 0.00010 0.00014 0.00516 D23 -0.00315 0.00003 0.00004 0.00027 0.00030 -0.00285 D24 3.13769 0.00003 0.00001 0.00039 0.00040 3.13810 D25 -0.00601 0.00002 -0.00002 -0.00009 -0.00011 -0.00611 D26 2.12444 0.00001 0.00002 -0.00031 -0.00029 2.12415 D27 -2.13657 0.00002 -0.00003 -0.00009 -0.00012 -2.13669 D28 3.13687 0.00001 0.00001 -0.00011 -0.00010 3.13677 D29 -1.01588 -0.00000 0.00005 -0.00033 -0.00028 -1.01616 D30 1.00630 0.00001 0.00000 -0.00011 -0.00011 1.00619 D31 0.00407 -0.00000 0.00004 0.00023 0.00027 0.00434 D32 2.07526 -0.00001 0.00011 0.00010 0.00021 2.07547 D33 -2.06474 -0.00001 0.00008 0.00018 0.00026 -2.06448 D34 -2.06505 0.00001 0.00002 0.00047 0.00049 -2.06456 D35 0.00614 0.00000 0.00008 0.00034 0.00043 0.00657 D36 2.14932 0.00000 0.00006 0.00042 0.00048 2.14981 D37 2.07510 0.00001 0.00005 0.00032 0.00037 2.07546 D38 -2.13690 -0.00000 0.00012 0.00019 0.00031 -2.13659 D39 0.00629 0.00000 0.00009 0.00027 0.00036 0.00665 D40 -0.00083 -0.00002 -0.00005 -0.00030 -0.00035 -0.00118 D41 3.14152 -0.00002 -0.00002 -0.00043 -0.00045 3.14107 D42 -2.13139 -0.00000 -0.00013 -0.00014 -0.00027 -2.13166 D43 1.01097 -0.00000 -0.00010 -0.00027 -0.00037 1.01059 D44 2.12951 -0.00001 -0.00008 -0.00035 -0.00043 2.12908 D45 -1.01132 -0.00001 -0.00005 -0.00047 -0.00053 -1.01185 D46 -0.00282 0.00001 0.00000 -0.00002 -0.00002 -0.00284 D47 3.13896 -0.00000 0.00000 0.00007 0.00007 3.13903 D48 3.13940 0.00001 -0.00002 0.00000 -0.00002 3.13938 D49 -0.00201 0.00000 -0.00002 0.00008 0.00007 -0.00194 D50 -0.00262 -0.00001 -0.00002 0.00007 0.00005 -0.00257 D51 3.14011 -0.00001 -0.00001 0.00010 0.00010 3.14021 D52 3.13878 0.00000 -0.00002 -0.00001 -0.00003 3.13875 D53 -0.00167 -0.00000 -0.00001 0.00002 0.00002 -0.00165 D54 0.00608 -0.00001 0.00001 0.00001 0.00002 0.00610 D55 3.13310 -0.00001 0.00001 -0.00006 -0.00005 3.13305 D56 -3.13664 -0.00001 -0.00001 -0.00002 -0.00003 -3.13668 D57 -0.00963 -0.00001 -0.00001 -0.00009 -0.00010 -0.00973 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-5.343500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3922 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0809 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4316 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4057 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4056 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.2043 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5199 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5292 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.52 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3908 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5505 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0112 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.4336 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7904 -DE/DX = 0.0001 ! ! A5 A(1,2,17) 120.4417 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7677 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6859 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6243 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.6877 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.1728 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.1834 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.6437 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4739 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3402 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4489 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6847 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6413 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0495 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4661 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6389 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.689 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.462 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3276 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0546 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.1876 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.1594 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.6529 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.3491 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.4612 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1897 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.7574 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.1091 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.1335 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3387 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2095 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.4517 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5615 -DE/DX = 0.0 ! ! A38 A(2,17,18) 119.9916 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.4417 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.756 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) -0.0697 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 0.5418 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) -179.2838 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.2705 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.7652 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.4812 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.5545 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -48.0001 -DE/DX = -0.0002 ! ! D10 D(1,2,3,8) 131.4333 -DE/DX = -0.0001 ! ! D11 D(17,2,3,4) 131.8267 -DE/DX = -0.0001 ! ! D12 D(17,2,3,8) -48.7399 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) -0.2384 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) -179.4071 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) 179.9359 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) 0.7672 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.2483 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 179.8236 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -179.7369 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 0.335 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.6694 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.2877 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) -0.1804 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.7766 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) -0.3441 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 121.7213 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.4163 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7292 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -58.2055 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.657 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.2331 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.9038 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.3008 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.3189 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.3518 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.1471 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.8942 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.4351 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.3603 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.0477 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.9961 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.1196 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.9241 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.0117 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.9446 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1616 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.8492 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.8743 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.1149 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1503 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 179.9153 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 179.8389 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0956 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.3486 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.5134 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.7165 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.5516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01624804 RMS(Int)= 0.00736919 Iteration 2 RMS(Cart)= 0.00018152 RMS(Int)= 0.00736858 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00736858 Iteration 1 RMS(Cart)= 0.00955093 RMS(Int)= 0.00434129 Iteration 2 RMS(Cart)= 0.00562103 RMS(Int)= 0.00483783 Iteration 3 RMS(Cart)= 0.00330945 RMS(Int)= 0.00551021 Iteration 4 RMS(Cart)= 0.00194892 RMS(Int)= 0.00599540 Iteration 5 RMS(Cart)= 0.00114786 RMS(Int)= 0.00630464 Iteration 6 RMS(Cart)= 0.00067612 RMS(Int)= 0.00649369 Iteration 7 RMS(Cart)= 0.00039827 RMS(Int)= 0.00660722 Iteration 8 RMS(Cart)= 0.00023460 RMS(Int)= 0.00667480 Iteration 9 RMS(Cart)= 0.00013820 RMS(Int)= 0.00671486 Iteration 10 RMS(Cart)= 0.00008141 RMS(Int)= 0.00673853 Iteration 11 RMS(Cart)= 0.00004796 RMS(Int)= 0.00675251 Iteration 12 RMS(Cart)= 0.00002825 RMS(Int)= 0.00676075 Iteration 13 RMS(Cart)= 0.00001664 RMS(Int)= 0.00676561 Iteration 14 RMS(Cart)= 0.00000980 RMS(Int)= 0.00676847 Iteration 15 RMS(Cart)= 0.00000578 RMS(Int)= 0.00677016 Iteration 16 RMS(Cart)= 0.00000340 RMS(Int)= 0.00677116 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00677174 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00677209 Iteration 19 RMS(Cart)= 0.00000070 RMS(Int)= 0.00677229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132600 -0.516739 1.991239 2 6 0 0.008642 -0.007909 1.376791 3 7 0 1.250434 0.013562 2.088801 4 6 0 1.367470 0.379625 3.441090 5 8 0 0.457896 0.740259 4.143312 6 6 0 2.826406 0.244297 3.845203 7 6 0 3.550179 -0.261071 2.596560 8 6 0 2.475917 -0.387596 1.528831 9 8 0 2.630399 -0.762598 0.394856 10 1 0 4.323744 0.415040 2.229621 11 1 0 4.016618 -1.237878 2.731648 12 1 0 3.176235 1.215710 4.197466 13 1 0 2.888703 -0.443734 4.689548 14 6 0 -2.341714 -0.507886 1.306829 15 6 0 -2.415543 0.008105 0.017422 16 6 0 -1.273708 0.524623 -0.585641 17 6 0 -0.061219 0.526199 0.092809 18 1 0 0.827920 0.924131 -0.375747 19 1 0 -1.323931 0.932280 -1.587957 20 1 0 -3.359909 0.012026 -0.513295 21 1 0 -3.228234 -0.904940 1.786239 22 1 0 -1.076505 -0.905505 2.998291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392440 0.000000 3 N 2.443274 1.431596 0.000000 4 C 3.025869 2.501585 1.405840 0.000000 5 O 2.956541 2.900900 2.318883 1.204366 0.000000 6 C 4.437351 3.754525 2.371049 1.519906 2.438172 7 C 4.728657 3.754252 2.371089 2.426508 3.599627 8 C 3.640315 2.500945 1.405810 2.339662 3.489982 9 O 4.095003 2.899545 2.318658 3.489872 4.585768 10 H 5.540463 4.418858 3.102620 3.195069 4.325825 11 H 5.251922 4.405943 3.103405 3.183961 4.309329 12 H 5.141485 4.414419 3.098441 2.131378 2.760136 13 H 4.843250 4.411241 3.107559 2.133240 2.758447 14 C 1.389408 2.403965 3.713074 4.370446 4.176280 15 C 2.411921 2.779355 4.210705 5.115733 5.080912 16 C 2.782922 2.403986 3.712831 4.817822 5.040629 17 C 2.416529 1.392393 2.442788 3.643298 4.089238 18 H 3.394461 2.147394 2.661137 3.893051 4.537909 19 H 3.866123 3.383701 4.581479 5.730653 6.004933 20 H 3.393109 3.862636 5.293975 6.174172 6.065472 21 H 2.141123 3.383738 4.581884 5.050657 4.674401 22 H 1.080944 2.147670 2.662049 2.796542 2.524678 6 7 8 9 10 6 C 0.000000 7 C 1.529168 0.000000 8 C 2.426461 1.519898 0.000000 9 O 3.599604 2.438241 1.204321 0.000000 10 H 2.209362 1.090951 2.133025 2.760545 0.000000 11 H 2.203056 1.090856 2.131550 2.758276 1.754564 12 H 1.090923 2.209891 3.191026 4.321051 2.414594 13 H 1.090956 2.202616 3.188052 4.314252 2.974571 14 C 5.806771 6.036450 4.824244 5.061471 6.792031 15 C 6.495054 6.504940 5.134912 5.118396 7.104746 16 C 6.043334 5.832117 4.400321 4.226152 6.266513 17 C 4.743238 4.464387 3.055198 2.999506 4.879162 18 H 4.719379 4.201190 2.839707 2.586081 4.389522 19 H 6.871524 6.533851 5.088741 4.737181 6.836496 20 H 7.571060 7.582551 6.195712 6.108074 8.168509 21 H 6.497595 6.856972 5.733345 6.023271 7.679278 22 H 4.155962 4.688591 3.879078 4.532045 5.612253 11 12 13 14 15 11 H 0.000000 12 H 2.979088 0.000000 13 H 2.395043 1.754587 0.000000 14 C 6.556782 6.463306 6.229299 0.000000 15 C 7.091699 7.085130 7.082933 1.390780 0.000000 16 C 6.488325 6.569452 6.789034 2.405858 1.390778 17 C 5.167609 5.273020 5.547324 2.782775 2.411835 18 H 4.949543 5.149162 5.636940 3.863718 3.393190 19 H 7.203474 7.335049 7.684189 3.389653 2.150106 20 H 8.155063 8.146244 8.143859 2.149391 1.083283 21 H 7.313858 7.164384 6.786665 1.083237 2.150077 22 H 5.110917 4.901364 4.335488 2.149395 3.393124 16 17 18 19 20 16 C 0.000000 17 C 1.389398 0.000000 18 H 2.149535 1.080955 0.000000 19 H 1.083210 2.141102 2.469814 0.000000 20 H 2.149471 3.393095 4.288213 2.479309 0.000000 21 H 3.389636 3.865986 4.946925 4.288000 2.479117 22 H 3.863770 3.394467 4.284686 4.946953 4.288010 21 22 21 H 0.000000 22 H 2.469617 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6184032 0.6119588 0.4758952 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.3095716011 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.70D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.004422 0.025809 -0.005189 Rot= 0.999980 -0.005333 0.000252 -0.003316 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.893413856 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047647 -0.001871602 -0.000094265 2 6 -0.000681138 0.003977289 0.001503944 3 7 -0.000507646 -0.002809395 0.000034492 4 6 0.000438007 0.000731759 -0.000438361 5 8 0.000436186 0.000222818 0.000555409 6 6 -0.000046564 -0.000110797 0.000011649 7 6 -0.000037816 -0.000122058 0.000007179 8 6 0.000197702 0.000464657 0.000100093 9 8 0.000182167 -0.000175711 0.000035965 10 1 -0.000069721 0.000168486 0.000269419 11 1 0.000085009 -0.000006634 -0.000306633 12 1 0.000198539 -0.000043011 -0.000237524 13 1 -0.000193955 0.000197119 0.000153121 14 6 0.000179234 -0.000068499 -0.000300662 15 6 -0.000246377 0.000146487 0.000033467 16 6 0.000091346 -0.000154200 0.000097329 17 6 0.000398266 -0.000509221 -0.000954445 18 1 -0.000206285 -0.000136271 0.000019784 19 1 0.000022205 0.000019019 0.000029699 20 1 -0.000011023 -0.000010656 -0.000028328 21 1 0.000062983 0.000011432 0.000016971 22 1 -0.000243474 0.000078990 -0.000508304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977289 RMS 0.000722136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411833 RMS 0.000361047 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00529 0.00935 0.01758 0.01824 Eigenvalues --- 0.01891 0.02129 0.02201 0.02265 0.02307 Eigenvalues --- 0.02667 0.02770 0.02838 0.03524 0.03534 Eigenvalues --- 0.04769 0.04944 0.05067 0.07379 0.08540 Eigenvalues --- 0.08988 0.10316 0.12578 0.14209 0.14657 Eigenvalues --- 0.15695 0.15944 0.18146 0.19704 0.20974 Eigenvalues --- 0.21466 0.22170 0.22305 0.24474 0.25132 Eigenvalues --- 0.26131 0.26622 0.28482 0.30378 0.34468 Eigenvalues --- 0.34493 0.34642 0.34735 0.34865 0.35262 Eigenvalues --- 0.35595 0.35646 0.35761 0.36045 0.36195 Eigenvalues --- 0.39326 0.43018 0.43162 0.45671 0.47133 Eigenvalues --- 0.48988 0.49369 0.92160 0.979181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16845043D-04 EMin= 6.44257032D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01655382 RMS(Int)= 0.00010139 Iteration 2 RMS(Cart)= 0.00018429 RMS(Int)= 0.00002089 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002089 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000203 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 0.00055 0.00000 0.00131 0.00132 2.63265 R2 2.62560 0.00007 0.00000 0.00020 0.00020 2.62580 R3 2.04269 -0.00051 0.00000 -0.00146 -0.00146 2.04123 R4 2.70532 0.00066 0.00000 0.00112 0.00112 2.70644 R5 2.63124 0.00057 0.00000 0.00176 0.00177 2.63301 R6 2.65665 0.00068 0.00000 0.00125 0.00126 2.65791 R7 2.65660 0.00040 0.00000 0.00211 0.00211 2.65871 R8 2.27592 0.00006 0.00000 0.00018 0.00018 2.27610 R9 2.87221 -0.00008 0.00000 -0.00084 -0.00085 2.87136 R10 2.88971 -0.00032 0.00000 -0.00160 -0.00160 2.88811 R11 2.06155 -0.00005 0.00000 -0.00018 -0.00018 2.06137 R12 2.06161 -0.00002 0.00000 0.00002 0.00002 2.06163 R13 2.87219 -0.00019 0.00000 -0.00095 -0.00095 2.87124 R14 2.06160 -0.00004 0.00000 0.00015 0.00015 2.06175 R15 2.06142 0.00000 0.00000 -0.00021 -0.00021 2.06121 R16 2.27584 0.00004 0.00000 0.00012 0.00012 2.27596 R17 2.62819 -0.00008 0.00000 -0.00030 -0.00031 2.62789 R18 2.04702 -0.00005 0.00000 -0.00003 -0.00003 2.04699 R19 2.62819 -0.00006 0.00000 -0.00028 -0.00029 2.62790 R20 2.04711 0.00002 0.00000 -0.00003 -0.00003 2.04708 R21 2.62558 -0.00008 0.00000 -0.00029 -0.00029 2.62529 R22 2.04697 -0.00002 0.00000 0.00004 0.00004 2.04701 R23 2.04271 -0.00023 0.00000 -0.00113 -0.00113 2.04158 A1 2.08696 -0.00008 0.00000 -0.00033 -0.00031 2.08666 A2 2.09440 0.00028 0.00000 0.00197 0.00197 2.09636 A3 2.10177 -0.00020 0.00000 -0.00166 -0.00167 2.10010 A4 2.09087 0.00109 0.00000 0.00339 0.00327 2.09414 A5 2.10130 -0.00034 0.00000 -0.00126 -0.00135 2.09995 A6 2.09024 -0.00071 0.00000 -0.00110 -0.00123 2.08901 A7 2.15859 0.00141 0.00000 0.00474 0.00472 2.16331 A8 2.15767 -0.00076 0.00000 -0.00120 -0.00122 2.15646 A9 1.96588 -0.00063 0.00000 -0.00314 -0.00315 1.96273 A10 2.18456 0.00076 0.00000 0.00235 0.00235 2.18692 A11 1.88860 0.00014 0.00000 0.00148 0.00147 1.89007 A12 2.21002 -0.00090 0.00000 -0.00383 -0.00383 2.20619 A13 1.84071 0.00015 0.00000 0.00036 0.00034 1.84105 A14 1.89060 0.00012 0.00000 0.00020 0.00020 1.89080 A15 1.89309 -0.00023 0.00000 -0.00117 -0.00117 1.89192 A16 1.98906 -0.00037 0.00000 -0.00387 -0.00387 1.98519 A17 1.97851 0.00031 0.00000 0.00451 0.00452 1.98303 A18 1.86853 0.00002 0.00000 -0.00011 -0.00011 1.86842 A19 1.84066 -0.00001 0.00000 -0.00024 -0.00026 1.84041 A20 1.98826 -0.00032 0.00000 -0.00548 -0.00548 1.98278 A21 1.97926 0.00033 0.00000 0.00638 0.00638 1.98564 A22 1.89281 0.00017 0.00000 -0.00034 -0.00035 1.89246 A23 1.89091 -0.00015 0.00000 -0.00024 -0.00025 1.89066 A24 1.86859 -0.00000 0.00000 -0.00011 -0.00011 1.86848 A25 1.88868 0.00036 0.00000 0.00163 0.00163 1.89031 A26 2.18430 0.00005 0.00000 0.00125 0.00125 2.18554 A27 2.21021 -0.00042 0.00000 -0.00288 -0.00288 2.20733 A28 2.10046 0.00028 0.00000 0.00172 0.00171 2.10218 A29 2.08502 -0.00019 0.00000 -0.00172 -0.00172 2.08330 A30 2.09770 -0.00009 0.00000 0.00001 0.00001 2.09771 A31 2.09003 -0.00011 0.00000 -0.00141 -0.00143 2.08860 A32 2.09650 0.00007 0.00000 0.00066 0.00067 2.09717 A33 2.09664 0.00004 0.00000 0.00077 0.00078 2.09742 A34 2.10036 0.00014 0.00000 0.00100 0.00099 2.10135 A35 2.09779 -0.00004 0.00000 0.00033 0.00033 2.09812 A36 2.08504 -0.00010 0.00000 -0.00132 -0.00132 2.08372 A37 2.08706 0.00012 0.00000 0.00053 0.00054 2.08761 A38 2.09400 0.00000 0.00000 0.00097 0.00096 2.09496 A39 2.10200 -0.00013 0.00000 -0.00148 -0.00149 2.10051 D1 3.11658 0.00055 0.00000 0.01585 0.01587 3.13246 D2 0.01733 -0.00047 0.00000 -0.01250 -0.01249 0.00484 D3 -0.01356 0.00056 0.00000 0.01670 0.01671 0.00315 D4 -3.11282 -0.00046 0.00000 -0.01165 -0.01164 -3.12446 D5 -0.00266 0.00012 0.00000 0.00348 0.00348 0.00082 D6 3.14070 0.00011 0.00000 0.00238 0.00238 -3.14011 D7 3.12744 0.00012 0.00000 0.00265 0.00266 3.13010 D8 -0.01239 0.00010 0.00000 0.00155 0.00156 -0.01083 D9 -0.73304 -0.00135 0.00000 0.00000 -0.00000 -0.73304 D10 2.35586 -0.00072 0.00000 0.00999 0.01000 2.36586 D11 2.36649 -0.00033 0.00000 0.02816 0.02818 2.39466 D12 -0.82780 0.00030 0.00000 0.03815 0.03817 -0.78962 D13 -0.02267 0.00050 0.00000 0.01378 0.01376 -0.00890 D14 3.13596 0.00046 0.00000 0.01254 0.01252 -3.13470 D15 -3.12194 -0.00056 0.00000 -0.01467 -0.01462 -3.13656 D16 0.03669 -0.00059 0.00000 -0.01590 -0.01586 0.02083 D17 -0.02877 0.00019 0.00000 0.00382 0.00382 -0.02495 D18 3.11646 0.00026 0.00000 0.00415 0.00415 3.12062 D19 -3.12283 -0.00037 0.00000 -0.00522 -0.00521 -3.12805 D20 0.02240 -0.00029 0.00000 -0.00489 -0.00488 0.01752 D21 -3.11361 -0.00033 0.00000 -0.01006 -0.01004 -3.12365 D22 0.02971 -0.00036 0.00000 -0.01262 -0.01260 0.01712 D23 -0.01952 0.00030 0.00000 -0.00084 -0.00085 -0.02037 D24 3.12380 0.00027 0.00000 -0.00340 -0.00341 3.12039 D25 -0.01571 0.00015 0.00000 0.00839 0.00840 -0.00731 D26 2.12026 -0.00014 0.00000 0.00413 0.00413 2.12439 D27 -2.14055 -0.00017 0.00000 0.00349 0.00349 -2.13706 D28 3.12959 0.00023 0.00000 0.00871 0.00872 3.13831 D29 -1.01763 -0.00007 0.00000 0.00445 0.00445 -1.01318 D30 1.00475 -0.00010 0.00000 0.00380 0.00381 1.00856 D31 0.00434 0.00001 0.00000 -0.00864 -0.00864 -0.00430 D32 2.07796 0.00003 0.00000 -0.01229 -0.01229 2.06567 D33 -2.06196 0.00003 0.00000 -0.01169 -0.01169 -2.07365 D34 -2.06703 -0.00003 0.00000 -0.00696 -0.00696 -2.07400 D35 0.00659 -0.00001 0.00000 -0.01061 -0.01061 -0.00402 D36 2.14985 -0.00001 0.00000 -0.01001 -0.01001 2.13984 D37 2.07292 -0.00000 0.00000 -0.00736 -0.00735 2.06557 D38 -2.13664 0.00002 0.00000 -0.01100 -0.01100 -2.14764 D39 0.00662 0.00002 0.00000 -0.01040 -0.01040 -0.00378 D40 0.00841 -0.00017 0.00000 0.00612 0.00613 0.01454 D41 -3.13495 -0.00014 0.00000 0.00873 0.00874 -3.12621 D42 -2.12778 0.00013 0.00000 0.01294 0.01294 -2.11483 D43 1.01205 0.00016 0.00000 0.01555 0.01555 1.02760 D44 2.13295 0.00012 0.00000 0.01338 0.01338 2.14633 D45 -1.01041 0.00015 0.00000 0.01599 0.01599 -0.99442 D46 -0.00651 0.00017 0.00000 0.00415 0.00414 -0.00237 D47 3.14023 -0.00001 0.00000 -0.00015 -0.00016 3.14007 D48 3.13330 0.00019 0.00000 0.00525 0.00526 3.13855 D49 -0.00314 0.00001 0.00000 0.00095 0.00096 -0.00219 D50 0.00111 -0.00014 0.00000 -0.00285 -0.00285 -0.00174 D51 -3.13689 -0.00019 0.00000 -0.00477 -0.00477 3.14153 D52 3.13755 0.00004 0.00000 0.00145 0.00145 3.13900 D53 -0.00045 -0.00001 0.00000 -0.00047 -0.00047 -0.00092 D54 0.01339 -0.00019 0.00000 -0.00605 -0.00604 0.00735 D55 3.13787 -0.00015 0.00000 -0.00479 -0.00478 3.13309 D56 -3.13177 -0.00014 0.00000 -0.00414 -0.00414 -3.13591 D57 -0.00729 -0.00010 0.00000 -0.00288 -0.00287 -0.01016 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.051810 0.001800 NO RMS Displacement 0.016534 0.001200 NO Predicted change in Energy=-5.878360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144306 -0.502193 1.997860 2 6 0 0.001168 0.004995 1.388367 3 7 0 1.244669 0.016402 2.098815 4 6 0 1.372031 0.372222 3.453593 5 8 0 0.469897 0.729623 4.167133 6 6 0 2.832663 0.232210 3.848185 7 6 0 3.550714 -0.252912 2.589287 8 6 0 2.469614 -0.376096 1.528809 9 8 0 2.620285 -0.745482 0.392414 10 1 0 4.312332 0.439040 2.226675 11 1 0 4.030810 -1.225548 2.704231 12 1 0 3.184729 1.199376 4.209495 13 1 0 2.898042 -0.464956 4.684784 14 6 0 -2.348380 -0.498906 1.304362 15 6 0 -2.414712 0.005227 0.010041 16 6 0 -1.267473 0.511520 -0.591085 17 6 0 -0.059074 0.517927 0.094287 18 1 0 0.833379 0.904239 -0.376312 19 1 0 -1.309056 0.906336 -1.598944 20 1 0 -3.355567 0.004226 -0.526860 21 1 0 -3.237394 -0.892752 1.781763 22 1 0 -1.097169 -0.884498 3.007015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393137 0.000000 3 N 2.446699 1.432188 0.000000 4 C 3.035739 2.505850 1.406504 0.000000 5 O 2.971324 2.909697 2.320969 1.204459 0.000000 6 C 4.447396 3.757618 2.372465 1.519457 2.435531 7 C 4.738685 3.756062 2.372959 2.425793 3.598111 8 C 3.646412 2.501635 1.406929 2.338688 3.490306 9 O 4.099852 2.900846 2.320471 3.489730 4.587876 10 H 5.541946 4.413308 3.099278 3.186716 4.314408 11 H 5.272952 4.414039 3.109911 3.191162 4.317740 12 H 5.150457 4.418186 3.101327 2.131066 2.755499 13 H 4.854021 4.413513 3.106861 2.131996 2.755153 14 C 1.389513 2.404444 3.715737 4.384008 4.200885 15 C 2.413055 2.781413 4.213570 5.131488 5.111471 16 C 2.783059 2.405046 3.713699 4.831750 5.070174 17 C 2.417015 1.393331 2.443237 3.654344 4.112506 18 H 3.394993 2.148326 2.661516 3.904019 4.561305 19 H 3.866276 3.384247 4.581148 5.744705 6.036849 20 H 3.394164 3.864682 5.296838 6.191092 6.098684 21 H 2.140152 3.383636 4.584318 5.063791 4.697457 22 H 1.080173 2.148851 2.668455 2.806372 2.531196 6 7 8 9 10 6 C 0.000000 7 C 1.528320 0.000000 8 C 2.425148 1.519396 0.000000 9 O 3.597685 2.436099 1.204384 0.000000 10 H 2.204879 1.091030 2.132387 2.762359 0.000000 11 H 2.206636 1.090745 2.130849 2.750372 1.754471 12 H 1.090828 2.206390 3.190545 4.321015 2.404407 13 H 1.090969 2.205005 3.186161 4.310486 2.976529 14 C 5.817970 6.042421 4.824782 5.057675 6.789366 15 C 6.505214 6.504264 5.129201 5.104994 7.096110 16 C 6.049483 5.823577 4.387212 4.202616 6.251340 17 C 4.747159 4.455310 3.041610 2.977254 4.864410 18 H 4.721772 4.185414 2.818867 2.550598 4.369790 19 H 6.876008 6.519394 5.070090 4.704649 6.815697 20 H 7.582030 7.581108 6.188954 6.092448 8.158902 21 H 6.510087 6.865850 5.735926 6.021991 7.679191 22 H 4.171113 4.709162 3.894291 4.546969 5.623467 11 12 13 14 15 11 H 0.000000 12 H 2.976899 0.000000 13 H 2.405047 1.754449 0.000000 14 C 6.571279 6.476053 6.241262 0.000000 15 C 7.093533 7.100362 7.092225 1.390618 0.000000 16 C 6.476752 6.583374 6.792629 2.404587 1.390626 17 C 5.155449 5.284086 5.548266 2.781934 2.412258 18 H 4.924358 5.161935 5.634911 3.862262 3.392283 19 H 7.181672 7.349689 7.685399 3.388817 2.150187 20 H 8.155418 8.163143 8.154078 2.149637 1.083269 21 H 7.334063 7.177363 6.801038 1.083223 2.149923 22 H 5.148219 4.911531 4.353462 2.147846 3.392549 16 17 18 19 20 16 C 0.000000 17 C 1.389246 0.000000 18 H 2.148007 1.080357 0.000000 19 H 1.083231 2.140175 2.466751 0.000000 20 H 2.149792 3.393609 4.287185 2.480196 0.000000 21 H 3.388653 3.865140 4.945468 4.287701 2.479571 22 H 3.863184 3.395353 4.286431 4.946397 4.287011 21 22 21 H 0.000000 22 H 2.466146 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6178875 0.6118039 0.4744824 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0710869843 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.003084 0.008822 0.006131 Rot= 0.999999 -0.001083 -0.000220 -0.000371 Ang= -0.13 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893469862 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219835 -0.000823750 -0.000423874 2 6 -0.000222556 0.001862805 0.000408716 3 7 -0.000130056 -0.001957031 0.000166923 4 6 0.000071689 0.000978558 -0.000239903 5 8 -0.000041011 -0.000024648 -0.000049896 6 6 0.000047677 0.000000895 0.000038382 7 6 -0.000009459 0.000003549 -0.000027719 8 6 0.000075917 -0.000042383 -0.000070391 9 8 0.000019226 0.000011019 0.000068671 10 1 -0.000008215 -0.000002860 -0.000002356 11 1 -0.000006160 -0.000005442 0.000011932 12 1 -0.000008115 -0.000000251 0.000001661 13 1 0.000001797 0.000001240 -0.000016074 14 6 -0.000019349 -0.000021470 0.000023461 15 6 -0.000020208 -0.000047181 0.000056258 16 6 0.000057095 0.000017422 -0.000030922 17 6 -0.000009439 -0.000000240 0.000028636 18 1 0.000002333 0.000021154 0.000007814 19 1 -0.000027860 -0.000004601 0.000014695 20 1 -0.000004889 0.000004783 -0.000007337 21 1 -0.000006143 0.000016436 -0.000008859 22 1 0.000017892 0.000011997 0.000050181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957031 RMS 0.000380063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884034 RMS 0.000133174 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 54 out of 61 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= -5.60D-05 DEPred=-5.88D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 1.8719D+00 2.4809D-01 Trust test= 9.53D-01 RLast= 8.27D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00527 0.00925 0.01731 0.01823 Eigenvalues --- 0.01905 0.02132 0.02200 0.02266 0.02311 Eigenvalues --- 0.02667 0.02769 0.02839 0.03526 0.03535 Eigenvalues --- 0.04760 0.04950 0.05064 0.07382 0.08541 Eigenvalues --- 0.08987 0.10311 0.12617 0.14211 0.14655 Eigenvalues --- 0.15699 0.15944 0.18233 0.19703 0.21104 Eigenvalues --- 0.21461 0.22218 0.22731 0.24503 0.25216 Eigenvalues --- 0.26218 0.26633 0.28593 0.30388 0.34480 Eigenvalues --- 0.34505 0.34645 0.34740 0.34896 0.35484 Eigenvalues --- 0.35606 0.35654 0.35765 0.36088 0.36238 Eigenvalues --- 0.39362 0.43012 0.43403 0.45632 0.47137 Eigenvalues --- 0.48982 0.49366 0.92159 0.979211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.25840428D-07 EMin= 6.46947082D-04 Quartic linear search produced a step of -0.04115. Iteration 1 RMS(Cart)= 0.00093507 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63265 -0.00003 -0.00005 0.00005 -0.00000 2.63264 R2 2.62580 -0.00002 -0.00001 -0.00010 -0.00011 2.62569 R3 2.04123 0.00004 0.00006 0.00004 0.00010 2.04133 R4 2.70644 -0.00006 -0.00005 -0.00013 -0.00018 2.70627 R5 2.63301 -0.00003 -0.00007 -0.00004 -0.00011 2.63290 R6 2.65791 -0.00004 -0.00005 0.00010 0.00005 2.65796 R7 2.65871 0.00007 -0.00009 0.00015 0.00006 2.65877 R8 2.27610 -0.00001 -0.00001 0.00000 -0.00001 2.27609 R9 2.87136 0.00003 0.00003 0.00007 0.00011 2.87147 R10 2.88811 0.00003 0.00007 0.00005 0.00011 2.88822 R11 2.06137 -0.00000 0.00001 -0.00002 -0.00001 2.06135 R12 2.06163 -0.00001 -0.00000 -0.00004 -0.00004 2.06159 R13 2.87124 -0.00000 0.00004 0.00002 0.00006 2.87130 R14 2.06175 -0.00001 -0.00001 -0.00002 -0.00003 2.06172 R15 2.06121 0.00000 0.00001 -0.00001 -0.00000 2.06120 R16 2.27596 -0.00007 -0.00000 -0.00009 -0.00009 2.27586 R17 2.62789 -0.00004 0.00001 -0.00004 -0.00003 2.62786 R18 2.04699 -0.00000 0.00000 -0.00002 -0.00002 2.04698 R19 2.62790 0.00006 0.00001 0.00009 0.00011 2.62801 R20 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R21 2.62529 0.00002 0.00001 0.00004 0.00005 2.62535 R22 2.04701 -0.00001 -0.00000 -0.00004 -0.00004 2.04697 R23 2.04158 0.00001 0.00005 0.00000 0.00005 2.04163 A1 2.08666 0.00005 0.00001 0.00019 0.00020 2.08685 A2 2.09636 -0.00005 -0.00008 -0.00018 -0.00026 2.09611 A3 2.10010 -0.00000 0.00007 -0.00001 0.00006 2.10016 A4 2.09414 -0.00014 -0.00013 -0.00032 -0.00045 2.09369 A5 2.09995 0.00002 0.00006 -0.00003 0.00003 2.09999 A6 2.08901 0.00013 0.00005 0.00036 0.00042 2.08943 A7 2.16331 -0.00025 -0.00019 -0.00079 -0.00098 2.16233 A8 2.15646 0.00023 0.00005 0.00084 0.00089 2.15735 A9 1.96273 0.00003 0.00013 -0.00002 0.00011 1.96285 A10 2.18692 -0.00008 -0.00010 -0.00015 -0.00025 2.18667 A11 1.89007 -0.00000 -0.00006 0.00005 -0.00001 1.89006 A12 2.20619 0.00008 0.00016 0.00010 0.00026 2.20645 A13 1.84105 -0.00001 -0.00001 -0.00008 -0.00010 1.84095 A14 1.89080 0.00000 -0.00001 0.00005 0.00005 1.89085 A15 1.89192 0.00001 0.00005 -0.00003 0.00002 1.89194 A16 1.98519 -0.00003 0.00016 -0.00010 0.00005 1.98524 A17 1.98303 0.00004 -0.00019 0.00010 -0.00009 1.98294 A18 1.86842 0.00000 0.00000 0.00006 0.00007 1.86849 A19 1.84041 0.00003 0.00001 0.00012 0.00014 1.84054 A20 1.98278 -0.00004 0.00023 -0.00024 -0.00001 1.98277 A21 1.98564 0.00002 -0.00026 0.00009 -0.00017 1.98547 A22 1.89246 -0.00001 0.00001 -0.00012 -0.00010 1.89236 A23 1.89066 -0.00001 0.00001 0.00000 0.00001 1.89067 A24 1.86848 0.00001 0.00000 0.00013 0.00014 1.86862 A25 1.89031 -0.00004 -0.00007 -0.00007 -0.00014 1.89017 A26 2.18554 0.00005 -0.00005 0.00016 0.00011 2.18566 A27 2.20733 -0.00001 0.00012 -0.00009 0.00003 2.20736 A28 2.10218 -0.00004 -0.00007 -0.00014 -0.00021 2.10197 A29 2.08330 0.00003 0.00007 0.00019 0.00026 2.08356 A30 2.09771 0.00001 -0.00000 -0.00005 -0.00005 2.09766 A31 2.08860 0.00001 0.00006 0.00001 0.00007 2.08867 A32 2.09717 0.00000 -0.00003 0.00002 -0.00000 2.09717 A33 2.09742 -0.00001 -0.00003 -0.00003 -0.00006 2.09735 A34 2.10135 0.00001 -0.00004 0.00010 0.00006 2.10141 A35 2.09812 -0.00003 -0.00001 -0.00022 -0.00023 2.09788 A36 2.08372 0.00003 0.00005 0.00012 0.00017 2.08389 A37 2.08761 -0.00004 -0.00002 -0.00013 -0.00015 2.08746 A38 2.09496 0.00002 -0.00004 0.00009 0.00005 2.09501 A39 2.10051 0.00002 0.00006 0.00005 0.00011 2.10062 D1 3.13246 0.00018 -0.00065 0.00097 0.00032 3.13277 D2 0.00484 -0.00014 0.00051 -0.00012 0.00039 0.00523 D3 0.00315 0.00021 -0.00069 0.00137 0.00068 0.00383 D4 -3.12446 -0.00011 0.00048 0.00027 0.00075 -3.12371 D5 0.00082 0.00006 -0.00014 0.00014 -0.00000 0.00082 D6 -3.14011 0.00005 -0.00010 0.00035 0.00026 -3.13985 D7 3.13010 0.00003 -0.00011 -0.00026 -0.00037 3.12973 D8 -0.01083 0.00002 -0.00006 -0.00005 -0.00011 -0.01094 D9 -0.73304 -0.00088 0.00000 0.00000 0.00000 -0.73304 D10 2.36586 -0.00052 -0.00041 0.00109 0.00068 2.36654 D11 2.39466 -0.00057 -0.00116 0.00108 -0.00008 2.39459 D12 -0.78962 -0.00020 -0.00157 0.00217 0.00060 -0.78902 D13 -0.00890 0.00014 -0.00057 0.00014 -0.00043 -0.00933 D14 -3.13470 0.00011 -0.00052 -0.00021 -0.00072 -3.13543 D15 -3.13656 -0.00018 0.00060 -0.00094 -0.00034 -3.13691 D16 0.02083 -0.00020 0.00065 -0.00129 -0.00064 0.02018 D17 -0.02495 0.00022 -0.00016 0.00090 0.00074 -0.02421 D18 3.12062 0.00020 -0.00017 0.00077 0.00059 3.12121 D19 -3.12805 -0.00011 0.00021 -0.00010 0.00011 -3.12794 D20 0.01752 -0.00014 0.00020 -0.00024 -0.00004 0.01748 D21 -3.12365 -0.00018 0.00041 -0.00085 -0.00044 -3.12409 D22 0.01712 -0.00021 0.00052 -0.00091 -0.00040 0.01672 D23 -0.02037 0.00014 0.00004 0.00011 0.00014 -0.02023 D24 3.12039 0.00011 0.00014 0.00004 0.00018 3.12058 D25 -0.00731 0.00008 -0.00035 0.00027 -0.00008 -0.00739 D26 2.12439 0.00004 -0.00017 0.00012 -0.00005 2.12434 D27 -2.13706 0.00004 -0.00014 0.00021 0.00007 -2.13699 D28 3.13831 0.00005 -0.00036 0.00013 -0.00023 3.13808 D29 -1.01318 0.00001 -0.00018 -0.00001 -0.00019 -1.01337 D30 1.00856 0.00002 -0.00016 0.00008 -0.00008 1.00848 D31 -0.00430 -0.00000 0.00036 -0.00020 0.00016 -0.00414 D32 2.06567 -0.00002 0.00051 -0.00039 0.00011 2.06578 D33 -2.07365 -0.00002 0.00048 -0.00033 0.00015 -2.07350 D34 -2.07400 0.00002 0.00029 -0.00015 0.00013 -2.07386 D35 -0.00402 0.00000 0.00044 -0.00035 0.00009 -0.00393 D36 2.13984 0.00000 0.00041 -0.00029 0.00013 2.13996 D37 2.06557 0.00002 0.00030 -0.00023 0.00007 2.06564 D38 -2.14764 -0.00000 0.00045 -0.00043 0.00002 -2.14762 D39 -0.00378 -0.00000 0.00043 -0.00037 0.00006 -0.00372 D40 0.01454 -0.00008 -0.00025 0.00007 -0.00018 0.01436 D41 -3.12621 -0.00006 -0.00036 0.00013 -0.00023 -3.12644 D42 -2.11483 -0.00004 -0.00053 0.00034 -0.00019 -2.11502 D43 1.02760 -0.00001 -0.00064 0.00041 -0.00023 1.02737 D44 2.14633 -0.00004 -0.00055 0.00025 -0.00030 2.14603 D45 -0.99442 -0.00001 -0.00066 0.00031 -0.00035 -0.99477 D46 -0.00237 0.00002 -0.00017 -0.00018 -0.00035 -0.00272 D47 3.14007 -0.00001 0.00001 0.00007 0.00008 3.14015 D48 3.13855 0.00004 -0.00022 -0.00039 -0.00061 3.13795 D49 -0.00219 0.00001 -0.00004 -0.00014 -0.00018 -0.00236 D50 -0.00174 -0.00002 0.00012 0.00020 0.00031 -0.00143 D51 3.14153 -0.00004 0.00020 0.00033 0.00053 -3.14113 D52 3.13900 0.00001 -0.00006 -0.00006 -0.00012 3.13888 D53 -0.00092 -0.00001 0.00002 0.00008 0.00010 -0.00082 D54 0.00735 -0.00006 0.00025 -0.00018 0.00007 0.00742 D55 3.13309 -0.00003 0.00020 0.00017 0.00037 3.13346 D56 -3.13591 -0.00004 0.00017 -0.00031 -0.00014 -3.13605 D57 -0.01016 -0.00002 0.00012 0.00004 0.00016 -0.01001 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003517 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-4.127384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143654 -0.501830 1.997752 2 6 0 0.001651 0.004970 1.387623 3 7 0 1.245173 0.015714 2.097855 4 6 0 1.371535 0.371594 3.452740 5 8 0 0.468601 0.728521 4.165499 6 6 0 2.832017 0.232079 3.848284 7 6 0 3.550919 -0.252935 2.589758 8 6 0 2.470585 -0.376357 1.528484 9 8 0 2.622146 -0.745502 0.392180 10 1 0 4.312592 0.439166 2.227592 11 1 0 4.031054 -1.225495 2.705158 12 1 0 3.183576 1.199354 4.209775 13 1 0 2.897125 -0.465098 4.684869 14 6 0 -2.348100 -0.498625 1.305018 15 6 0 -2.414880 0.005159 0.010601 16 6 0 -1.267888 0.511490 -0.591095 17 6 0 -0.059104 0.517967 0.093656 18 1 0 0.833094 0.904605 -0.377214 19 1 0 -1.310243 0.906412 -1.598858 20 1 0 -3.355987 0.004258 -0.525878 21 1 0 -3.237057 -0.891934 1.782945 22 1 0 -1.095952 -0.883514 3.007172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393135 0.000000 3 N 2.446297 1.432094 0.000000 4 C 3.034145 2.505136 1.406532 0.000000 5 O 2.968545 2.908293 2.320843 1.204455 0.000000 6 C 4.446240 3.757313 2.372528 1.519515 2.435738 7 C 4.738295 3.756189 2.372890 2.425797 3.598181 8 C 3.646735 2.502177 1.406960 2.338825 3.490351 9 O 4.101034 2.901915 2.320523 3.489836 4.587857 10 H 5.541562 4.413421 3.099226 3.186749 4.314566 11 H 5.272733 4.414299 3.109751 3.191021 4.317621 12 H 5.148980 4.417663 3.101389 2.131146 2.755855 13 H 4.852818 4.413226 3.106890 2.132046 2.755395 14 C 1.389454 2.404529 3.715474 4.382428 4.197862 15 C 2.412845 2.781332 4.213399 5.130257 5.108903 16 C 2.782872 2.404915 3.713721 4.831017 5.068302 17 C 2.416984 1.393272 2.443401 3.653984 4.111290 18 H 3.395004 2.148322 2.661936 3.904173 4.560713 19 H 3.866070 3.384188 4.581395 5.744267 6.035209 20 H 3.394002 3.864611 5.296676 6.189814 6.095986 21 H 2.140248 3.383777 4.584036 5.062000 4.694075 22 H 1.080226 2.148738 2.667646 2.803982 2.527489 6 7 8 9 10 6 C 0.000000 7 C 1.528380 0.000000 8 C 2.425345 1.519427 0.000000 9 O 3.597827 2.436102 1.204335 0.000000 10 H 2.204910 1.091015 2.132327 2.762206 0.000000 11 H 2.206569 1.090743 2.130883 2.750506 1.754545 12 H 1.090822 2.206477 3.190697 4.321076 2.404498 13 H 1.090948 2.204982 3.186311 4.310616 2.976482 14 C 5.816850 6.042297 4.825413 5.059404 6.789360 15 C 6.504554 6.504570 5.130038 5.106929 7.096639 16 C 6.049411 5.824352 4.388288 4.204667 6.252358 17 C 4.747372 4.456129 3.042675 2.979022 4.865349 18 H 4.722585 4.186812 2.820270 2.552553 4.371333 19 H 6.876365 6.520697 5.071530 4.707094 6.817353 20 H 7.581331 7.581470 6.189847 6.094509 8.159524 21 H 6.508663 6.865558 5.736527 6.023780 7.678980 22 H 4.169047 4.708001 3.894087 4.547689 5.622239 11 12 13 14 15 11 H 0.000000 12 H 2.976909 0.000000 13 H 2.404840 1.754471 0.000000 14 C 6.571328 6.474580 6.239944 0.000000 15 C 7.094027 7.099428 7.091355 1.390602 0.000000 16 C 6.477746 6.583088 6.792411 2.404669 1.390682 17 C 5.156452 5.284099 5.548418 2.782150 2.412374 18 H 4.925981 5.162568 5.635689 3.862507 3.392453 19 H 7.183247 7.349860 7.685584 3.388772 2.150078 20 H 8.155995 8.162141 8.153134 2.149630 1.083279 21 H 7.333974 7.175481 6.799378 1.083213 2.149873 22 H 5.147267 4.909068 4.351367 2.147870 3.392455 16 17 18 19 20 16 C 0.000000 17 C 1.389275 0.000000 18 H 2.148119 1.080382 0.000000 19 H 1.083210 2.140290 2.467045 0.000000 20 H 2.149812 3.393693 4.287321 2.479967 0.000000 21 H 3.388700 3.865346 4.945702 4.287569 2.479510 22 H 3.863046 3.395258 4.286334 4.946238 4.286997 21 22 21 H 0.000000 22 H 2.466402 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6178653 0.6118733 0.4744953 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0831703816 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000387 -0.000069 -0.000535 Rot= 1.000000 -0.000043 0.000024 -0.000025 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893470215 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204478 -0.000872311 -0.000337536 2 6 -0.000232441 0.001777544 0.000378578 3 7 -0.000122581 -0.001861564 0.000245044 4 6 0.000135567 0.000949332 -0.000266986 5 8 0.000015867 0.000005566 0.000004495 6 6 0.000008920 -0.000006802 -0.000000384 7 6 -0.000023676 0.000006746 -0.000007149 8 6 0.000016991 -0.000003561 0.000005766 9 8 0.000001366 0.000000140 0.000004196 10 1 0.000005453 -0.000004645 -0.000000495 11 1 0.000003503 -0.000002645 0.000001589 12 1 -0.000004744 0.000001852 0.000000243 13 1 0.000002728 -0.000001274 -0.000001810 14 6 -0.000012743 0.000004395 -0.000017527 15 6 -0.000001948 -0.000001553 0.000019475 16 6 0.000010451 0.000004510 -0.000009689 17 6 -0.000004868 0.000005997 -0.000004453 18 1 -0.000000567 -0.000002707 0.000000920 19 1 -0.000005568 -0.000002595 -0.000000192 20 1 0.000002387 0.000002042 -0.000009099 21 1 0.000002519 0.000000502 0.000002946 22 1 -0.000001096 0.000001033 -0.000007933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861564 RMS 0.000365315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901970 RMS 0.000129155 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 54 out of 61 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= -3.54D-07 DEPred=-4.13D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 3.08D-03 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00065 0.00530 0.00947 0.01764 0.01824 Eigenvalues --- 0.01881 0.02135 0.02201 0.02268 0.02315 Eigenvalues --- 0.02669 0.02770 0.02838 0.03526 0.03533 Eigenvalues --- 0.04760 0.04951 0.05064 0.07385 0.08541 Eigenvalues --- 0.08987 0.10303 0.12597 0.14219 0.14661 Eigenvalues --- 0.15720 0.15942 0.18189 0.19672 0.21242 Eigenvalues --- 0.21463 0.22167 0.23082 0.24595 0.25267 Eigenvalues --- 0.26396 0.27014 0.29546 0.30442 0.34482 Eigenvalues --- 0.34534 0.34638 0.34739 0.34901 0.35588 Eigenvalues --- 0.35602 0.35677 0.35747 0.36128 0.36441 Eigenvalues --- 0.39798 0.43022 0.43823 0.45370 0.47130 Eigenvalues --- 0.49074 0.49400 0.92084 0.978801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.60118768D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73335 0.26665 Iteration 1 RMS(Cart)= 0.00019345 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 0.00000 0.00000 -0.00001 -0.00001 2.63263 R2 2.62569 0.00001 0.00003 0.00000 0.00003 2.62572 R3 2.04133 -0.00001 -0.00003 0.00001 -0.00001 2.04132 R4 2.70627 0.00002 0.00005 -0.00000 0.00004 2.70631 R5 2.63290 0.00001 0.00003 -0.00000 0.00003 2.63293 R6 2.65796 0.00000 -0.00001 -0.00001 -0.00002 2.65794 R7 2.65877 0.00001 -0.00002 0.00005 0.00004 2.65881 R8 2.27609 -0.00001 0.00000 -0.00000 -0.00000 2.27609 R9 2.87147 0.00000 -0.00003 0.00004 0.00001 2.87148 R10 2.88822 -0.00001 -0.00003 0.00001 -0.00002 2.88820 R11 2.06135 -0.00000 0.00000 -0.00001 -0.00000 2.06135 R12 2.06159 -0.00000 0.00001 -0.00001 0.00000 2.06159 R13 2.87130 -0.00002 -0.00002 -0.00005 -0.00006 2.87124 R14 2.06172 0.00000 0.00001 0.00000 0.00001 2.06173 R15 2.06120 0.00000 0.00000 0.00001 0.00001 2.06121 R16 2.27586 -0.00000 0.00002 -0.00003 -0.00000 2.27586 R17 2.62786 -0.00001 0.00001 -0.00002 -0.00002 2.62784 R18 2.04698 -0.00000 0.00000 -0.00001 -0.00000 2.04697 R19 2.62801 0.00000 -0.00003 0.00004 0.00001 2.62802 R20 2.04710 0.00000 -0.00000 0.00001 0.00001 2.04711 R21 2.62535 -0.00000 -0.00001 0.00000 -0.00001 2.62534 R22 2.04697 -0.00000 0.00001 -0.00001 -0.00000 2.04697 R23 2.04163 -0.00000 -0.00001 0.00001 -0.00000 2.04162 A1 2.08685 -0.00000 -0.00005 0.00004 -0.00001 2.08684 A2 2.09611 0.00000 0.00007 -0.00006 0.00001 2.09611 A3 2.10016 0.00000 -0.00001 0.00002 0.00000 2.10016 A4 2.09369 0.00004 0.00012 -0.00001 0.00011 2.09380 A5 2.09999 -0.00000 -0.00001 -0.00001 -0.00002 2.09997 A6 2.08943 -0.00003 -0.00011 0.00001 -0.00010 2.08933 A7 2.16233 0.00003 0.00026 -0.00015 0.00011 2.16245 A8 2.15735 -0.00002 -0.00024 0.00014 -0.00010 2.15725 A9 1.96285 -0.00000 -0.00003 0.00000 -0.00003 1.96282 A10 2.18667 0.00002 0.00007 -0.00002 0.00005 2.18672 A11 1.89006 -0.00000 0.00000 0.00000 0.00001 1.89007 A12 2.20645 -0.00001 -0.00007 0.00001 -0.00006 2.20639 A13 1.84095 0.00000 0.00003 -0.00003 -0.00000 1.84095 A14 1.89085 -0.00000 -0.00001 -0.00001 -0.00003 1.89082 A15 1.89194 -0.00000 -0.00001 0.00001 0.00000 1.89194 A16 1.98524 -0.00004 -0.00001 0.00007 0.00006 1.98530 A17 1.98294 0.00004 0.00002 -0.00007 -0.00005 1.98289 A18 1.86849 0.00000 -0.00002 0.00003 0.00001 1.86850 A19 1.84054 0.00000 -0.00004 0.00004 0.00000 1.84054 A20 1.98277 -0.00004 0.00000 0.00002 0.00002 1.98279 A21 1.98547 0.00004 0.00005 -0.00006 -0.00001 1.98546 A22 1.89236 0.00000 0.00003 -0.00000 0.00003 1.89239 A23 1.89067 -0.00000 -0.00000 0.00001 0.00001 1.89068 A24 1.86862 -0.00000 -0.00004 -0.00001 -0.00004 1.86858 A25 1.89017 0.00000 0.00004 -0.00002 0.00002 1.89019 A26 2.18566 0.00000 -0.00003 0.00002 -0.00001 2.18565 A27 2.20736 -0.00000 -0.00001 -0.00000 -0.00001 2.20735 A28 2.10197 0.00000 0.00006 -0.00005 0.00001 2.10198 A29 2.08356 -0.00000 -0.00007 0.00003 -0.00003 2.08352 A30 2.09766 0.00000 0.00001 0.00001 0.00002 2.09768 A31 2.08867 0.00000 -0.00002 0.00003 0.00001 2.08867 A32 2.09717 0.00001 0.00000 0.00005 0.00005 2.09722 A33 2.09735 -0.00001 0.00002 -0.00007 -0.00006 2.09729 A34 2.10141 -0.00000 -0.00002 -0.00001 -0.00002 2.10139 A35 2.09788 -0.00000 0.00006 -0.00009 -0.00002 2.09786 A36 2.08389 0.00001 -0.00005 0.00009 0.00005 2.08394 A37 2.08746 0.00001 0.00004 -0.00001 0.00003 2.08748 A38 2.09501 -0.00000 -0.00001 -0.00001 -0.00002 2.09498 A39 2.10062 -0.00000 -0.00003 0.00002 -0.00001 2.10061 D1 3.13277 0.00018 -0.00008 -0.00011 -0.00020 3.13258 D2 0.00523 -0.00016 -0.00010 0.00018 0.00007 0.00531 D3 0.00383 0.00020 -0.00018 -0.00006 -0.00024 0.00359 D4 -3.12371 -0.00014 -0.00020 0.00023 0.00003 -3.12368 D5 0.00082 0.00006 0.00000 -0.00005 -0.00005 0.00077 D6 -3.13985 0.00004 -0.00007 0.00003 -0.00004 -3.13989 D7 3.12973 0.00004 0.00010 -0.00011 -0.00001 3.12972 D8 -0.01094 0.00002 0.00003 -0.00003 0.00000 -0.01094 D9 -0.73304 -0.00090 -0.00000 0.00000 -0.00000 -0.73304 D10 2.36654 -0.00053 -0.00018 -0.00015 -0.00033 2.36621 D11 2.39459 -0.00057 0.00002 -0.00029 -0.00027 2.39432 D12 -0.78902 -0.00020 -0.00016 -0.00043 -0.00059 -0.78961 D13 -0.00933 0.00016 0.00011 -0.00019 -0.00008 -0.00941 D14 -3.13543 0.00014 0.00019 -0.00025 -0.00006 -3.13549 D15 -3.13691 -0.00018 0.00009 0.00010 0.00019 -3.13671 D16 0.02018 -0.00020 0.00017 0.00004 0.00021 0.02039 D17 -0.02421 0.00021 -0.00020 -0.00017 -0.00036 -0.02457 D18 3.12121 0.00019 -0.00016 -0.00018 -0.00034 3.12087 D19 -3.12794 -0.00012 -0.00003 -0.00004 -0.00007 -3.12801 D20 0.01748 -0.00014 0.00001 -0.00005 -0.00004 0.01744 D21 -3.12409 -0.00019 0.00012 0.00005 0.00017 -3.12392 D22 0.01672 -0.00021 0.00011 0.00007 0.00018 0.01690 D23 -0.02023 0.00014 -0.00004 -0.00008 -0.00012 -0.02035 D24 3.12058 0.00012 -0.00005 -0.00006 -0.00011 3.12047 D25 -0.00739 0.00008 0.00002 0.00016 0.00018 -0.00721 D26 2.12434 0.00004 0.00001 0.00023 0.00024 2.12458 D27 -2.13699 0.00004 -0.00002 0.00026 0.00024 -2.13675 D28 3.13808 0.00006 0.00006 0.00015 0.00021 3.13829 D29 -1.01337 0.00002 0.00005 0.00021 0.00026 -1.01311 D30 1.00848 0.00001 0.00002 0.00025 0.00027 1.00875 D31 -0.00414 -0.00000 -0.00004 -0.00020 -0.00024 -0.00439 D32 2.06578 -0.00002 -0.00003 -0.00017 -0.00020 2.06559 D33 -2.07350 -0.00002 -0.00004 -0.00021 -0.00025 -2.07375 D34 -2.07386 0.00002 -0.00004 -0.00021 -0.00024 -2.07411 D35 -0.00393 0.00000 -0.00002 -0.00017 -0.00020 -0.00413 D36 2.13996 0.00000 -0.00003 -0.00021 -0.00025 2.13971 D37 2.06564 0.00002 -0.00002 -0.00025 -0.00027 2.06537 D38 -2.14762 0.00000 -0.00001 -0.00022 -0.00022 -2.14784 D39 -0.00372 -0.00000 -0.00002 -0.00026 -0.00027 -0.00400 D40 0.01436 -0.00008 0.00005 0.00018 0.00022 0.01458 D41 -3.12644 -0.00006 0.00006 0.00016 0.00022 -3.12622 D42 -2.11502 -0.00004 0.00005 0.00013 0.00018 -2.11484 D43 1.02737 -0.00001 0.00006 0.00011 0.00018 1.02754 D44 2.14603 -0.00003 0.00008 0.00014 0.00022 2.14625 D45 -0.99477 -0.00001 0.00009 0.00012 0.00021 -0.99456 D46 -0.00272 0.00003 0.00009 -0.00006 0.00003 -0.00269 D47 3.14015 -0.00001 -0.00002 0.00000 -0.00002 3.14013 D48 3.13795 0.00005 0.00016 -0.00014 0.00002 3.13796 D49 -0.00236 0.00001 0.00005 -0.00008 -0.00003 -0.00239 D50 -0.00143 -0.00003 -0.00008 0.00005 -0.00003 -0.00146 D51 -3.14113 -0.00005 -0.00014 0.00013 -0.00001 -3.14114 D52 3.13888 0.00001 0.00003 -0.00001 0.00002 3.13890 D53 -0.00082 -0.00001 -0.00003 0.00007 0.00004 -0.00078 D54 0.00742 -0.00006 -0.00002 0.00007 0.00005 0.00747 D55 3.13346 -0.00004 -0.00010 0.00014 0.00004 3.13350 D56 -3.13605 -0.00004 0.00004 -0.00001 0.00003 -3.13602 D57 -0.01001 -0.00002 -0.00004 0.00006 0.00002 -0.00999 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.725291D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4321 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3933 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4065 -DE/DX = 0.0 ! ! R7 R(3,8) 1.407 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2045 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5195 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5284 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5194 -DE/DX = 0.0 ! ! R14 R(7,10) 1.091 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0907 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2043 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3906 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3907 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5678 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0981 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.3301 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9593 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.3203 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.7155 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.8925 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6068 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.4628 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.2868 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.2925 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.4202 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4789 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3376 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4002 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.7461 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6143 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0566 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4552 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6041 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.7588 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4243 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3277 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.064 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.2989 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.2288 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.4723 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.4339 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.379 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1871 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.6717 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.1589 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.1693 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.4019 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1999 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.3981 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.6024 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.035 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.3567 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.4947 -DE/DX = 0.0002 ! ! D2 D(14,1,2,17) 0.2998 -DE/DX = -0.0002 ! ! D3 D(22,1,2,3) 0.2196 -DE/DX = 0.0002 ! ! D4 D(22,1,2,17) -178.9753 -DE/DX = -0.0001 ! ! D5 D(2,1,14,15) 0.047 -DE/DX = 0.0001 ! ! D6 D(2,1,14,21) -179.9004 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 179.3205 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) -0.627 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -42.0001 -DE/DX = -0.0009 ! ! D10 D(1,2,3,8) 135.5927 -DE/DX = -0.0005 ! ! D11 D(17,2,3,4) 137.1997 -DE/DX = -0.0006 ! ! D12 D(17,2,3,8) -45.2076 -DE/DX = -0.0002 ! ! D13 D(1,2,17,16) -0.5346 -DE/DX = 0.0002 ! ! D14 D(1,2,17,18) -179.6467 -DE/DX = 0.0001 ! ! D15 D(3,2,17,16) -179.7314 -DE/DX = -0.0002 ! ! D16 D(3,2,17,18) 1.1565 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) -1.387 -DE/DX = 0.0002 ! ! D18 D(2,3,4,6) 178.8323 -DE/DX = 0.0002 ! ! D19 D(8,3,4,5) -179.2176 -DE/DX = -0.0001 ! ! D20 D(8,3,4,6) 1.0017 -DE/DX = -0.0001 ! ! D21 D(2,3,8,7) -178.9972 -DE/DX = -0.0002 ! ! D22 D(2,3,8,9) 0.958 -DE/DX = -0.0002 ! ! D23 D(4,3,8,7) -1.1593 -DE/DX = 0.0001 ! ! D24 D(4,3,8,9) 178.7958 -DE/DX = 0.0001 ! ! D25 D(3,4,6,7) -0.4235 -DE/DX = 0.0001 ! ! D26 D(3,4,6,12) 121.7158 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.4406 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.7989 -DE/DX = 0.0001 ! ! D29 D(5,4,6,12) -58.0618 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.7818 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.2374 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.3607 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.803 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.8236 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -0.2254 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.6108 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.3524 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.0495 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -0.2133 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.8227 -DE/DX = -0.0001 ! ! D41 D(6,7,8,9) -179.1318 -DE/DX = -0.0001 ! ! D42 D(10,7,8,3) -121.1818 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 58.8638 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.9584 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -56.9961 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.156 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 179.9176 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.791 -DE/DX = 0.0001 ! ! D49 D(21,14,15,20) -0.1354 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0818 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -179.9735 -DE/DX = -0.0001 ! ! D52 D(20,15,16,17) 179.8446 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0471 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.425 -DE/DX = -0.0001 ! ! D55 D(15,16,17,18) 179.5342 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -179.6825 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) -0.5733 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01612745 RMS(Int)= 0.00736637 Iteration 2 RMS(Cart)= 0.00018550 RMS(Int)= 0.00736577 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00736577 Iteration 1 RMS(Cart)= 0.00947355 RMS(Int)= 0.00433624 Iteration 2 RMS(Cart)= 0.00557151 RMS(Int)= 0.00483232 Iteration 3 RMS(Cart)= 0.00327777 RMS(Int)= 0.00550348 Iteration 4 RMS(Cart)= 0.00192872 RMS(Int)= 0.00598735 Iteration 5 RMS(Cart)= 0.00113504 RMS(Int)= 0.00629547 Iteration 6 RMS(Cart)= 0.00066801 RMS(Int)= 0.00648366 Iteration 7 RMS(Cart)= 0.00039316 RMS(Int)= 0.00659658 Iteration 8 RMS(Cart)= 0.00023140 RMS(Int)= 0.00666374 Iteration 9 RMS(Cart)= 0.00013620 RMS(Int)= 0.00670351 Iteration 10 RMS(Cart)= 0.00008016 RMS(Int)= 0.00672700 Iteration 11 RMS(Cart)= 0.00004718 RMS(Int)= 0.00674085 Iteration 12 RMS(Cart)= 0.00002777 RMS(Int)= 0.00674901 Iteration 13 RMS(Cart)= 0.00001635 RMS(Int)= 0.00675382 Iteration 14 RMS(Cart)= 0.00000962 RMS(Int)= 0.00675665 Iteration 15 RMS(Cart)= 0.00000566 RMS(Int)= 0.00675832 Iteration 16 RMS(Cart)= 0.00000333 RMS(Int)= 0.00675930 Iteration 17 RMS(Cart)= 0.00000196 RMS(Int)= 0.00675988 Iteration 18 RMS(Cart)= 0.00000115 RMS(Int)= 0.00676022 Iteration 19 RMS(Cart)= 0.00000068 RMS(Int)= 0.00676042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143651 -0.467585 2.008547 2 6 0 0.008649 -0.006015 1.375649 3 7 0 1.250980 0.027564 2.087330 4 6 0 1.363036 0.335309 3.455504 5 8 0 0.449580 0.650821 4.174483 6 6 0 2.823331 0.208895 3.855863 7 6 0 3.556917 -0.228833 2.588753 8 6 0 2.484348 -0.340523 1.518469 9 8 0 2.647260 -0.682200 0.375130 10 1 0 4.311760 0.481233 2.247557 11 1 0 4.048859 -1.197683 2.684140 12 1 0 3.154900 1.169821 4.251736 13 1 0 2.896278 -0.514647 4.669160 14 6 0 -2.351922 -0.463516 1.322486 15 6 0 -2.417845 0.004519 0.014775 16 6 0 -1.266854 0.478116 -0.605474 17 6 0 -0.054240 0.483351 0.072483 18 1 0 0.840018 0.848705 -0.411354 19 1 0 -1.309443 0.850380 -1.621841 20 1 0 -3.362129 0.005495 -0.516102 21 1 0 -3.244979 -0.825968 1.816994 22 1 0 -1.097650 -0.817240 3.029627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 N 2.446556 1.432133 0.000000 4 C 3.003631 2.505326 1.406827 0.000000 5 O 2.912128 2.908492 2.320969 1.204525 0.000000 6 C 4.427995 3.757669 2.373368 1.519450 2.435470 7 C 4.742255 3.756524 2.373712 2.425413 3.597760 8 C 3.663154 2.502275 1.407227 2.337989 3.489621 9 O 4.133414 2.901815 2.320558 3.489019 4.587137 10 H 5.542462 4.417511 3.098365 3.189891 4.319519 11 H 5.286930 4.410841 3.112160 3.187274 4.311949 12 H 5.117669 4.421918 3.100696 2.131003 2.755737 13 H 4.837571 4.409571 3.109154 2.132186 2.754878 14 C 1.389466 2.405084 3.715784 4.357613 4.150186 15 C 2.412796 2.782079 4.213822 5.122802 5.093427 16 C 2.782559 2.405439 3.713984 4.840274 5.081728 17 C 2.416494 1.393440 2.443553 3.670888 4.136216 18 H 3.394625 2.148278 2.662064 3.935697 4.606680 19 H 3.865778 3.384631 4.581566 5.760805 6.060640 20 H 3.394010 3.865359 5.297086 6.181392 6.078417 21 H 2.140260 3.384258 4.584239 5.026637 4.624762 22 H 1.080268 2.148867 2.667898 2.750402 2.420706 6 7 8 9 10 6 C 0.000000 7 C 1.528175 0.000000 8 C 2.424907 1.519337 0.000000 9 O 3.597297 2.435805 1.204370 0.000000 10 H 2.208220 1.091053 2.132202 2.762267 0.000000 11 H 2.203024 1.090769 2.131011 2.749860 1.754559 12 H 1.090887 2.209833 3.193983 4.326171 2.414377 13 H 1.091002 2.201415 3.182272 4.304506 2.976496 14 C 5.801153 6.047552 4.841802 5.092850 6.793597 15 C 6.501204 6.509808 5.139227 5.124132 7.106346 16 C 6.058516 5.828519 4.387804 4.198595 6.265838 17 C 4.761271 4.458618 3.035469 2.957736 4.877797 18 H 4.748897 4.188469 2.800411 2.495666 4.388375 19 H 6.891775 6.524972 5.066819 4.689584 6.834211 20 H 7.577292 7.587373 6.200040 6.113916 8.170233 21 H 6.484775 6.871533 5.757600 6.067793 7.681046 22 H 4.136388 4.712280 3.916831 4.592269 5.617774 11 12 13 14 15 11 H 0.000000 12 H 2.976843 0.000000 13 H 2.394846 1.754583 0.000000 14 C 6.585067 6.447742 6.224664 0.000000 15 C 7.098526 7.096848 7.083271 1.390508 0.000000 16 C 6.471991 6.604760 6.792570 2.404386 1.390605 17 C 5.146071 5.313753 5.552566 2.781799 2.412310 18 H 4.905757 5.215957 5.647880 3.862202 3.392330 19 H 7.172687 7.384532 7.689478 3.388531 2.150011 20 H 8.161613 8.158407 8.144025 2.149627 1.083283 21 H 7.354603 7.132292 6.778407 1.083264 2.149850 22 H 5.172104 4.850375 4.327942 2.147708 3.392276 16 17 18 19 20 16 C 0.000000 17 C 1.389275 0.000000 18 H 2.148005 1.080406 0.000000 19 H 1.083234 2.140322 2.466873 0.000000 20 H 2.149775 3.393657 4.287191 2.479920 0.000000 21 H 3.388505 3.865030 4.945428 4.287427 2.479596 22 H 3.862711 3.394841 4.286056 4.945904 4.286835 21 22 21 H 0.000000 22 H 2.466085 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6183524 0.6153364 0.4722042 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.4036747457 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.79D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.003930 0.025486 -0.004490 Rot= 0.999981 -0.005265 0.000231 -0.003263 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.893080958 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057629 -0.002646350 -0.000223606 2 6 -0.000916719 0.005496238 0.001620425 3 7 -0.000318512 -0.004363498 0.000374007 4 6 0.000449728 0.001494160 -0.000618981 5 8 0.000581131 0.000321447 0.000725753 6 6 -0.000051273 -0.000111013 0.000028702 7 6 -0.000041074 -0.000113785 -0.000009403 8 6 0.000147340 0.000445823 -0.000000084 9 8 0.000273280 -0.000211938 0.000038302 10 1 -0.000078086 0.000156472 0.000266679 11 1 0.000078002 0.000005643 -0.000313370 12 1 0.000200230 -0.000025952 -0.000236513 13 1 -0.000208746 0.000190431 0.000166505 14 6 0.000192347 -0.000072539 -0.000349591 15 6 -0.000291680 0.000147908 0.000009956 16 6 0.000096167 -0.000151634 0.000128484 17 6 0.000407335 -0.000493878 -0.001020018 18 1 -0.000255799 -0.000129385 0.000031668 19 1 0.000033471 0.000022676 0.000025844 20 1 -0.000015109 -0.000010263 -0.000028625 21 1 0.000063403 0.000005304 0.000021266 22 1 -0.000287809 0.000044134 -0.000637399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005496238 RMS 0.001007047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176281 RMS 0.000494654 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00065 0.00533 0.00951 0.01767 0.01824 Eigenvalues --- 0.01882 0.02135 0.02201 0.02268 0.02315 Eigenvalues --- 0.02669 0.02770 0.02838 0.03527 0.03534 Eigenvalues --- 0.04766 0.04943 0.05068 0.07385 0.08542 Eigenvalues --- 0.08985 0.10304 0.12598 0.14217 0.14659 Eigenvalues --- 0.15719 0.15941 0.18153 0.19638 0.21235 Eigenvalues --- 0.21461 0.22165 0.23063 0.24587 0.25269 Eigenvalues --- 0.26393 0.26992 0.29531 0.30431 0.34479 Eigenvalues --- 0.34532 0.34638 0.34740 0.34899 0.35588 Eigenvalues --- 0.35599 0.35676 0.35747 0.36128 0.36444 Eigenvalues --- 0.39796 0.43020 0.43823 0.45355 0.47129 Eigenvalues --- 0.49072 0.49398 0.92084 0.978791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24648125D-04 EMin= 6.48762629D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01579694 RMS(Int)= 0.00009325 Iteration 2 RMS(Cart)= 0.00016960 RMS(Int)= 0.00001965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001965 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000203 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00070 0.00000 0.00145 0.00146 2.63450 R2 2.62571 0.00011 0.00000 0.00016 0.00016 2.62587 R3 2.04141 -0.00063 0.00000 -0.00157 -0.00157 2.03984 R4 2.70634 0.00105 0.00000 0.00182 0.00182 2.70816 R5 2.63322 0.00068 0.00000 0.00183 0.00184 2.63506 R6 2.65852 0.00087 0.00000 0.00137 0.00138 2.65989 R7 2.65927 0.00050 0.00000 0.00232 0.00233 2.66160 R8 2.27622 0.00008 0.00000 0.00023 0.00023 2.27645 R9 2.87135 -0.00009 0.00000 -0.00089 -0.00089 2.87046 R10 2.88783 -0.00034 0.00000 -0.00149 -0.00149 2.88634 R11 2.06148 -0.00005 0.00000 -0.00017 -0.00017 2.06131 R12 2.06170 -0.00002 0.00000 0.00002 0.00002 2.06171 R13 2.87113 -0.00023 0.00000 -0.00071 -0.00071 2.87042 R14 2.06179 -0.00004 0.00000 0.00014 0.00014 2.06193 R15 2.06125 0.00000 0.00000 -0.00029 -0.00029 2.06096 R16 2.27593 0.00006 0.00000 0.00007 0.00007 2.27600 R17 2.62768 -0.00010 0.00000 -0.00035 -0.00036 2.62732 R18 2.04707 -0.00004 0.00000 -0.00001 -0.00001 2.04706 R19 2.62786 -0.00008 0.00000 -0.00024 -0.00025 2.62762 R20 2.04711 0.00003 0.00000 -0.00004 -0.00004 2.04706 R21 2.62535 -0.00009 0.00000 -0.00026 -0.00026 2.62509 R22 2.04702 -0.00002 0.00000 0.00004 0.00004 2.04706 R23 2.04167 -0.00027 0.00000 -0.00118 -0.00118 2.04049 A1 2.08737 -0.00006 0.00000 -0.00016 -0.00014 2.08723 A2 2.09595 0.00032 0.00000 0.00216 0.00216 2.09811 A3 2.09981 -0.00026 0.00000 -0.00201 -0.00201 2.09780 A4 2.09375 0.00149 0.00000 0.00404 0.00392 2.09768 A5 2.09881 -0.00047 0.00000 -0.00151 -0.00159 2.09722 A6 2.08939 -0.00096 0.00000 -0.00128 -0.00140 2.08799 A7 2.16218 0.00182 0.00000 0.00540 0.00539 2.16757 A8 2.15709 -0.00109 0.00000 -0.00190 -0.00191 2.15518 A9 1.96118 -0.00067 0.00000 -0.00303 -0.00304 1.95814 A10 2.18633 0.00103 0.00000 0.00289 0.00289 2.18922 A11 1.89083 0.00011 0.00000 0.00142 0.00141 1.89224 A12 2.20601 -0.00114 0.00000 -0.00431 -0.00431 2.20169 A13 1.84077 0.00018 0.00000 0.00042 0.00041 1.84118 A14 1.89067 0.00011 0.00000 0.00024 0.00024 1.89091 A15 1.89215 -0.00025 0.00000 -0.00127 -0.00127 1.89088 A16 1.99030 -0.00043 0.00000 -0.00395 -0.00395 1.98635 A17 1.97801 0.00035 0.00000 0.00467 0.00467 1.98268 A18 1.86851 0.00002 0.00000 -0.00019 -0.00018 1.86833 A19 1.84032 0.00002 0.00000 -0.00027 -0.00028 1.84004 A20 1.98777 -0.00036 0.00000 -0.00552 -0.00552 1.98226 A21 1.98058 0.00036 0.00000 0.00647 0.00647 1.98706 A22 1.89226 0.00015 0.00000 -0.00060 -0.00060 1.89166 A23 1.89093 -0.00017 0.00000 -0.00038 -0.00038 1.89055 A24 1.86856 0.00000 0.00000 0.00020 0.00021 1.86877 A25 1.89097 0.00037 0.00000 0.00143 0.00143 1.89240 A26 2.18526 0.00016 0.00000 0.00174 0.00174 2.18700 A27 2.20695 -0.00052 0.00000 -0.00317 -0.00317 2.20378 A28 2.10200 0.00033 0.00000 0.00183 0.00183 2.10383 A29 2.08349 -0.00022 0.00000 -0.00175 -0.00175 2.08174 A30 2.09769 -0.00012 0.00000 -0.00008 -0.00008 2.09762 A31 2.08847 -0.00015 0.00000 -0.00165 -0.00167 2.08681 A32 2.09730 0.00009 0.00000 0.00054 0.00054 2.09784 A33 2.09740 0.00006 0.00000 0.00113 0.00114 2.09853 A34 2.10141 0.00017 0.00000 0.00119 0.00118 2.10260 A35 2.09785 -0.00004 0.00000 0.00043 0.00044 2.09829 A36 2.08391 -0.00012 0.00000 -0.00162 -0.00162 2.08229 A37 2.08800 0.00019 0.00000 0.00058 0.00060 2.08860 A38 2.09465 -0.00001 0.00000 0.00107 0.00107 2.09572 A39 2.10040 -0.00018 0.00000 -0.00163 -0.00164 2.09876 D1 3.11178 0.00069 0.00000 0.01572 0.01575 3.12753 D2 0.02367 -0.00060 0.00000 -0.01143 -0.01142 0.01225 D3 -0.01965 0.00070 0.00000 0.01569 0.01571 -0.00394 D4 -3.10776 -0.00060 0.00000 -0.01146 -0.01146 -3.11922 D5 -0.00653 0.00017 0.00000 0.00300 0.00301 -0.00352 D6 3.13838 0.00013 0.00000 0.00205 0.00205 3.14043 D7 3.12488 0.00017 0.00000 0.00306 0.00307 3.12795 D8 -0.01340 0.00013 0.00000 0.00211 0.00211 -0.01128 D9 -0.62832 -0.00218 0.00000 0.00000 -0.00000 -0.62832 D10 2.42775 -0.00123 0.00000 0.00705 0.00705 2.43480 D11 2.46008 -0.00088 0.00000 0.02700 0.02702 2.48710 D12 -0.76704 0.00007 0.00000 0.03404 0.03407 -0.73297 D13 -0.02777 0.00064 0.00000 0.01286 0.01285 -0.01492 D14 3.13180 0.00058 0.00000 0.01118 0.01116 -3.14023 D15 -3.11601 -0.00072 0.00000 -0.01439 -0.01433 -3.13034 D16 0.04356 -0.00078 0.00000 -0.01607 -0.01603 0.02753 D17 -0.04917 0.00030 0.00000 0.00170 0.00170 -0.04747 D18 3.09863 0.00040 0.00000 0.00292 0.00293 3.10156 D19 -3.11374 -0.00052 0.00000 -0.00465 -0.00465 -3.11839 D20 0.03406 -0.00042 0.00000 -0.00342 -0.00342 0.03064 D21 -3.10181 -0.00053 0.00000 -0.00928 -0.00926 -3.11107 D22 0.04140 -0.00059 0.00000 -0.01194 -0.01193 0.02947 D23 -0.03697 0.00043 0.00000 -0.00258 -0.00259 -0.03956 D24 3.10623 0.00038 0.00000 -0.00525 -0.00526 3.10097 D25 -0.01682 0.00022 0.00000 0.00781 0.00781 -0.00901 D26 2.12069 -0.00012 0.00000 0.00350 0.00350 2.12419 D27 -2.14060 -0.00016 0.00000 0.00274 0.00274 -2.13786 D28 3.13107 0.00031 0.00000 0.00901 0.00901 3.14009 D29 -1.01461 -0.00003 0.00000 0.00471 0.00471 -1.00990 D30 1.00729 -0.00007 0.00000 0.00394 0.00395 1.01124 D31 -0.00438 0.00002 0.00000 -0.00905 -0.00905 -0.01343 D32 2.06806 0.00002 0.00000 -0.01304 -0.01303 2.05503 D33 -2.07121 0.00002 0.00000 -0.01197 -0.01197 -2.08318 D34 -2.07657 -0.00001 0.00000 -0.00741 -0.00741 -2.08398 D35 -0.00413 -0.00001 0.00000 -0.01140 -0.01139 -0.01552 D36 2.13978 -0.00001 0.00000 -0.01033 -0.01033 2.12945 D37 2.06282 0.00002 0.00000 -0.00776 -0.00776 2.05506 D38 -2.14792 0.00002 0.00000 -0.01175 -0.01175 -2.15967 D39 -0.00401 0.00002 0.00000 -0.01069 -0.01069 -0.01470 D40 0.02419 -0.00025 0.00000 0.00741 0.00742 0.03161 D41 -3.11904 -0.00019 0.00000 0.01012 0.01013 -3.10891 D42 -2.11093 0.00009 0.00000 0.01442 0.01442 -2.09651 D43 1.02902 0.00014 0.00000 0.01713 0.01713 1.04615 D44 2.15010 0.00010 0.00000 0.01470 0.01470 2.16480 D45 -0.99313 0.00015 0.00000 0.01741 0.01741 -0.97572 D46 -0.00638 0.00021 0.00000 0.00389 0.00389 -0.00249 D47 3.14134 -0.00001 0.00000 0.00022 0.00021 3.14156 D48 3.13186 0.00024 0.00000 0.00485 0.00485 3.13672 D49 -0.00360 0.00002 0.00000 0.00117 0.00118 -0.00242 D50 0.00224 -0.00017 0.00000 -0.00244 -0.00244 -0.00020 D51 -3.13504 -0.00024 0.00000 -0.00416 -0.00416 -3.13920 D52 3.13770 0.00006 0.00000 0.00123 0.00123 3.13893 D53 0.00042 -0.00002 0.00000 -0.00048 -0.00048 -0.00006 D54 0.01476 -0.00025 0.00000 -0.00589 -0.00588 0.00888 D55 3.13831 -0.00019 0.00000 -0.00417 -0.00416 3.13416 D56 -3.13111 -0.00018 0.00000 -0.00418 -0.00418 -3.13529 D57 -0.00755 -0.00012 0.00000 -0.00246 -0.00245 -0.01001 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.049453 0.001800 NO RMS Displacement 0.015777 0.001200 NO Predicted change in Energy=-6.266905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155377 -0.453271 2.014071 2 6 0 0.001289 0.007398 1.386799 3 7 0 1.245583 0.031536 2.097376 4 6 0 1.368328 0.329002 3.467653 5 8 0 0.463151 0.642569 4.198066 6 6 0 2.830275 0.197051 3.858301 7 6 0 3.557410 -0.221588 2.582009 8 6 0 2.477773 -0.330484 1.519102 9 8 0 2.636694 -0.668833 0.374175 10 1 0 4.300109 0.503299 2.245125 11 1 0 4.062149 -1.185387 2.657971 12 1 0 3.165215 1.153243 4.262465 13 1 0 2.905621 -0.534750 4.663964 14 6 0 -2.358503 -0.455522 1.318849 15 6 0 -2.417260 0.001153 0.006988 16 6 0 -1.261153 0.465949 -0.610103 17 6 0 -0.052629 0.476532 0.074777 18 1 0 0.844330 0.831834 -0.410146 19 1 0 -1.295178 0.826271 -1.631108 20 1 0 -3.358159 -0.003114 -0.529801 21 1 0 -3.253913 -0.815586 1.810831 22 1 0 -1.118554 -0.797302 3.036554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394117 0.000000 3 N 2.450833 1.433098 0.000000 4 C 3.015616 2.510415 1.407555 0.000000 5 O 2.930927 2.918901 2.323458 1.204646 0.000000 6 C 4.439541 3.761310 2.374763 1.518981 2.432530 7 C 4.752535 3.758585 2.375602 2.424787 3.596226 8 C 3.668767 2.502927 1.408458 2.337229 3.490327 9 O 4.137092 2.903112 2.322742 3.489130 4.589793 10 H 5.543531 4.411632 3.094272 3.181240 4.307623 11 H 5.307841 4.419185 3.119008 3.194624 4.320428 12 H 5.128711 4.426381 3.103357 2.130704 2.750651 13 H 4.849771 4.412356 3.108662 2.130844 2.751145 14 C 1.389551 2.405728 3.719242 4.372884 4.178209 15 C 2.413966 2.784474 4.217471 5.139491 5.125750 16 C 2.782524 2.406584 3.715223 4.853970 5.111057 17 C 2.416909 1.394416 2.444235 3.681371 4.158739 18 H 3.395166 2.149285 2.662546 3.945218 4.627822 19 H 3.865760 3.385135 4.581339 5.773986 6.091366 20 H 3.395022 3.867732 5.300726 6.199163 6.113268 21 H 2.139260 3.384294 4.587503 5.041850 4.652061 22 H 1.079438 2.150182 2.675475 2.763872 2.433953 6 7 8 9 10 6 C 0.000000 7 C 1.527385 0.000000 8 C 2.423716 1.518961 0.000000 9 O 3.595324 2.433572 1.204406 0.000000 10 H 2.203755 1.091125 2.131481 2.764289 0.000000 11 H 2.206681 1.090615 2.130288 2.741253 1.754630 12 H 1.090796 2.206334 3.193754 4.326441 2.404178 13 H 1.091011 2.203959 3.180399 4.300301 2.978746 14 C 5.813612 6.053786 4.842035 5.088212 6.790761 15 C 6.512112 6.509763 5.133987 5.111375 7.098200 16 C 6.064546 5.820724 4.375773 4.177290 6.251508 17 C 4.764903 4.450389 3.023290 2.938360 4.863892 18 H 4.750428 4.174145 2.782286 2.465711 4.370446 19 H 6.895570 6.511218 5.049462 4.660055 6.814449 20 H 7.588954 7.586579 6.193810 6.099067 8.161233 21 H 6.498839 6.880528 5.759571 6.065045 7.680580 22 H 4.154185 4.733148 3.931177 4.605068 5.628484 11 12 13 14 15 11 H 0.000000 12 H 2.974573 0.000000 13 H 2.405180 1.754398 0.000000 14 C 6.599297 6.462543 6.237554 0.000000 15 C 7.100586 7.113397 7.092791 1.390318 0.000000 16 C 6.461018 6.618687 6.795527 2.402944 1.390474 17 C 5.134808 5.324395 5.552889 2.780917 2.412895 18 H 4.882302 5.227150 5.644738 3.860680 3.391460 19 H 7.151497 7.398393 7.689410 3.387610 2.150174 20 H 8.162146 8.176636 8.154311 2.149766 1.083260 21 H 7.374222 7.147867 6.794049 1.083260 2.149629 22 H 5.208993 4.863965 4.348722 2.145880 3.391525 16 17 18 19 20 16 C 0.000000 17 C 1.389138 0.000000 18 H 2.146373 1.079780 0.000000 19 H 1.083255 2.139226 2.463387 0.000000 20 H 2.150326 3.394423 4.286301 2.481260 0.000000 21 H 3.387380 3.864153 4.943919 4.287107 2.479826 22 H 3.861897 3.395729 4.287977 4.945125 4.285494 21 22 21 H 0.000000 22 H 2.462212 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6176238 0.6147884 0.4708156 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0861839455 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.002939 0.007445 0.006210 Rot= 1.000000 -0.000829 -0.000229 -0.000227 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.893139142 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393988 -0.001634050 -0.000598234 2 6 -0.000452088 0.003441797 0.000689934 3 7 -0.000136068 -0.003655361 0.000303962 4 6 0.000087479 0.001870991 -0.000391888 5 8 -0.000007226 -0.000030022 -0.000067668 6 6 0.000085518 -0.000023493 0.000026227 7 6 -0.000103150 0.000026259 -0.000056782 8 6 0.000127733 -0.000028601 -0.000006254 9 8 0.000058447 -0.000013865 0.000073715 10 1 0.000011451 -0.000009106 0.000004060 11 1 0.000014563 -0.000013975 0.000009797 12 1 -0.000022366 0.000002762 0.000002283 13 1 0.000007215 -0.000008938 -0.000020147 14 6 -0.000038020 -0.000009363 -0.000018876 15 6 -0.000013550 -0.000014408 0.000074213 16 6 0.000049226 0.000025898 -0.000041895 17 6 -0.000037484 0.000034847 -0.000004099 18 1 -0.000039273 0.000014877 0.000008384 19 1 -0.000036331 -0.000006699 0.000006205 20 1 0.000007568 0.000003394 -0.000037468 21 1 0.000003392 0.000011894 0.000001051 22 1 0.000038976 0.000015162 0.000043482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003655361 RMS 0.000706296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678145 RMS 0.000245948 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 55 out of 61 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= -5.82D-05 DEPred=-6.27D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 1.8719D+00 2.4318D-01 Trust test= 9.28D-01 RLast= 8.11D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00533 0.00954 0.01767 0.01824 Eigenvalues --- 0.01916 0.02130 0.02204 0.02267 0.02315 Eigenvalues --- 0.02669 0.02769 0.02837 0.03528 0.03535 Eigenvalues --- 0.04758 0.04951 0.05064 0.07387 0.08544 Eigenvalues --- 0.08983 0.10303 0.12622 0.14214 0.14660 Eigenvalues --- 0.15720 0.15941 0.18244 0.19621 0.21193 Eigenvalues --- 0.21466 0.22187 0.23262 0.24571 0.25314 Eigenvalues --- 0.26362 0.27160 0.29698 0.30440 0.34480 Eigenvalues --- 0.34535 0.34640 0.34744 0.34924 0.35588 Eigenvalues --- 0.35637 0.35745 0.35778 0.36105 0.36870 Eigenvalues --- 0.39887 0.43024 0.44418 0.45207 0.47127 Eigenvalues --- 0.48965 0.49525 0.92082 0.978921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.93687389D-07 EMin= 6.47519259D-04 Quartic linear search produced a step of -0.06229. Iteration 1 RMS(Cart)= 0.00179462 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 -0.00005 -0.00009 0.00008 -0.00001 2.63449 R2 2.62587 0.00002 -0.00001 0.00000 -0.00001 2.62586 R3 2.03984 0.00004 0.00010 -0.00005 0.00005 2.03989 R4 2.70816 0.00001 -0.00011 0.00017 0.00005 2.70822 R5 2.63506 0.00003 -0.00011 0.00014 0.00002 2.63509 R6 2.65989 -0.00006 -0.00009 0.00011 0.00002 2.65992 R7 2.66160 0.00012 -0.00014 0.00032 0.00017 2.66177 R8 2.27645 -0.00004 -0.00001 -0.00002 -0.00003 2.27642 R9 2.87046 0.00004 0.00006 0.00011 0.00017 2.87063 R10 2.88634 -0.00001 0.00009 -0.00012 -0.00002 2.88632 R11 2.06131 -0.00000 0.00001 -0.00007 -0.00006 2.06124 R12 2.06171 -0.00001 -0.00000 0.00001 0.00001 2.06172 R13 2.87042 -0.00005 0.00004 -0.00031 -0.00027 2.87016 R14 2.06193 0.00000 -0.00001 0.00005 0.00005 2.06197 R15 2.06096 0.00002 0.00002 -0.00002 -0.00000 2.06096 R16 2.27600 -0.00006 -0.00000 -0.00007 -0.00007 2.27593 R17 2.62732 -0.00002 0.00002 -0.00003 -0.00001 2.62731 R18 2.04706 -0.00001 0.00000 -0.00002 -0.00002 2.04704 R19 2.62762 0.00002 0.00002 0.00004 0.00005 2.62767 R20 2.04706 0.00001 0.00000 0.00003 0.00003 2.04710 R21 2.62509 0.00001 0.00002 -0.00000 0.00002 2.62511 R22 2.04706 -0.00001 -0.00000 -0.00002 -0.00002 2.04703 R23 2.04049 -0.00003 0.00007 -0.00011 -0.00003 2.04045 A1 2.08723 0.00003 0.00001 0.00009 0.00010 2.08733 A2 2.09811 -0.00006 -0.00013 -0.00020 -0.00033 2.09778 A3 2.09780 0.00003 0.00013 0.00010 0.00023 2.09803 A4 2.09768 -0.00018 -0.00024 -0.00011 -0.00034 2.09733 A5 2.09722 0.00000 0.00010 -0.00013 -0.00002 2.09720 A6 2.08799 0.00019 0.00009 0.00024 0.00034 2.08832 A7 2.16757 -0.00031 -0.00034 -0.00064 -0.00098 2.16659 A8 2.15518 0.00033 0.00012 0.00086 0.00098 2.15616 A9 1.95814 0.00002 0.00019 -0.00024 -0.00005 1.95809 A10 2.18922 -0.00006 -0.00018 0.00008 -0.00010 2.18913 A11 1.89224 -0.00000 -0.00009 0.00013 0.00004 1.89228 A12 2.20169 0.00007 0.00027 -0.00021 0.00006 2.20175 A13 1.84118 -0.00001 -0.00003 -0.00013 -0.00016 1.84102 A14 1.89091 -0.00001 -0.00002 0.00015 0.00013 1.89104 A15 1.89088 0.00001 0.00008 -0.00025 -0.00017 1.89071 A16 1.98635 -0.00006 0.00025 0.00020 0.00045 1.98680 A17 1.98268 0.00007 -0.00029 -0.00014 -0.00043 1.98224 A18 1.86833 0.00000 0.00001 0.00016 0.00017 1.86850 A19 1.84004 0.00004 0.00002 0.00016 0.00018 1.84022 A20 1.98226 -0.00008 0.00034 -0.00063 -0.00029 1.98197 A21 1.98706 0.00006 -0.00040 0.00051 0.00011 1.98716 A22 1.89166 -0.00001 0.00004 -0.00017 -0.00014 1.89152 A23 1.89055 -0.00001 0.00002 0.00020 0.00023 1.89077 A24 1.86877 0.00000 -0.00001 -0.00006 -0.00008 1.86869 A25 1.89240 -0.00004 -0.00009 0.00002 -0.00007 1.89233 A26 2.18700 0.00010 -0.00011 0.00031 0.00021 2.18721 A27 2.20378 -0.00006 0.00020 -0.00033 -0.00013 2.20365 A28 2.10383 -0.00002 -0.00011 -0.00001 -0.00012 2.10370 A29 2.08174 0.00001 0.00011 -0.00002 0.00009 2.08183 A30 2.09762 0.00001 0.00000 0.00003 0.00004 2.09765 A31 2.08681 0.00001 0.00010 -0.00001 0.00009 2.08690 A32 2.09784 0.00003 -0.00003 0.00026 0.00022 2.09806 A33 2.09853 -0.00004 -0.00007 -0.00024 -0.00032 2.09822 A34 2.10260 -0.00001 -0.00007 0.00003 -0.00004 2.10256 A35 2.09829 -0.00003 -0.00003 -0.00025 -0.00028 2.09801 A36 2.08229 0.00004 0.00010 0.00021 0.00032 2.08261 A37 2.08860 -0.00001 -0.00004 0.00002 -0.00002 2.08858 A38 2.09572 0.00003 -0.00007 0.00012 0.00005 2.09577 A39 2.09876 -0.00001 0.00010 -0.00013 -0.00003 2.09873 D1 3.12753 0.00032 -0.00098 0.00026 -0.00072 3.12681 D2 0.01225 -0.00028 0.00071 -0.00013 0.00058 0.01283 D3 -0.00394 0.00036 -0.00098 0.00051 -0.00047 -0.00441 D4 -3.11922 -0.00023 0.00071 0.00011 0.00083 -3.11839 D5 -0.00352 0.00011 -0.00019 -0.00002 -0.00021 -0.00373 D6 3.14043 0.00008 -0.00013 0.00018 0.00005 3.14049 D7 3.12795 0.00007 -0.00019 -0.00027 -0.00046 3.12748 D8 -0.01128 0.00003 -0.00013 -0.00007 -0.00020 -0.01148 D9 -0.62832 -0.00168 0.00000 0.00000 0.00000 -0.62832 D10 2.43480 -0.00100 -0.00044 -0.00036 -0.00080 2.43400 D11 2.48710 -0.00109 -0.00168 0.00038 -0.00130 2.48580 D12 -0.73297 -0.00041 -0.00212 0.00003 -0.00210 -0.73507 D13 -0.01492 0.00028 -0.00080 0.00020 -0.00060 -0.01552 D14 -3.14023 0.00023 -0.00069 -0.00020 -0.00089 -3.14112 D15 -3.13034 -0.00031 0.00089 -0.00018 0.00071 -3.12964 D16 0.02753 -0.00036 0.00100 -0.00058 0.00041 0.02795 D17 -0.04747 0.00041 -0.00011 -0.00098 -0.00108 -0.04856 D18 3.10156 0.00037 -0.00018 -0.00126 -0.00144 3.10012 D19 -3.11839 -0.00022 0.00029 -0.00070 -0.00041 -3.11880 D20 0.03064 -0.00026 0.00021 -0.00099 -0.00077 0.02987 D21 -3.11107 -0.00033 0.00058 -0.00109 -0.00051 -3.11158 D22 0.02947 -0.00038 0.00074 -0.00114 -0.00040 0.02907 D23 -0.03956 0.00026 0.00016 -0.00143 -0.00127 -0.04083 D24 3.10097 0.00021 0.00033 -0.00149 -0.00116 3.09981 D25 -0.00901 0.00016 -0.00049 0.00293 0.00245 -0.00656 D26 2.12419 0.00007 -0.00022 0.00318 0.00296 2.12715 D27 -2.13786 0.00008 -0.00017 0.00331 0.00314 -2.13472 D28 3.14009 0.00011 -0.00056 0.00265 0.00209 -3.14101 D29 -1.00990 0.00003 -0.00029 0.00289 0.00260 -1.00730 D30 1.01124 0.00003 -0.00025 0.00303 0.00278 1.01402 D31 -0.01343 -0.00001 0.00056 -0.00364 -0.00308 -0.01651 D32 2.05503 -0.00003 0.00081 -0.00410 -0.00329 2.05175 D33 -2.08318 -0.00005 0.00075 -0.00428 -0.00354 -2.08672 D34 -2.08398 0.00004 0.00046 -0.00385 -0.00339 -2.08737 D35 -0.01552 0.00002 0.00071 -0.00431 -0.00360 -0.01912 D36 2.12945 0.00000 0.00064 -0.00449 -0.00385 2.12560 D37 2.05506 0.00003 0.00048 -0.00412 -0.00364 2.05142 D38 -2.15967 0.00001 0.00073 -0.00457 -0.00384 -2.16351 D39 -0.01470 -0.00001 0.00067 -0.00476 -0.00409 -0.01879 D40 0.03161 -0.00015 -0.00046 0.00320 0.00274 0.03434 D41 -3.10891 -0.00010 -0.00063 0.00325 0.00262 -3.10629 D42 -2.09651 -0.00007 -0.00090 0.00394 0.00304 -2.09347 D43 1.04615 -0.00002 -0.00107 0.00400 0.00293 1.04908 D44 2.16480 -0.00006 -0.00092 0.00400 0.00309 2.16789 D45 -0.97572 -0.00001 -0.00108 0.00406 0.00297 -0.97275 D46 -0.00249 0.00005 -0.00024 0.00011 -0.00013 -0.00263 D47 3.14156 -0.00002 -0.00001 -0.00013 -0.00014 3.14141 D48 3.13672 0.00008 -0.00030 -0.00010 -0.00040 3.13632 D49 -0.00242 0.00001 -0.00007 -0.00034 -0.00041 -0.00283 D50 -0.00020 -0.00005 0.00015 -0.00004 0.00011 -0.00009 D51 -3.13920 -0.00009 0.00026 0.00008 0.00034 -3.13886 D52 3.13893 0.00002 -0.00008 0.00020 0.00012 3.13906 D53 -0.00006 -0.00001 0.00003 0.00032 0.00035 0.00029 D54 0.00888 -0.00011 0.00037 -0.00011 0.00025 0.00913 D55 3.13416 -0.00006 0.00026 0.00029 0.00055 3.13471 D56 -3.13529 -0.00008 0.00026 -0.00023 0.00003 -3.13526 D57 -0.01001 -0.00003 0.00015 0.00017 0.00032 -0.00968 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006602 0.001800 NO RMS Displacement 0.001795 0.001200 NO Predicted change in Energy=-6.895271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154448 -0.453376 2.013802 2 6 0 0.001914 0.006846 1.385653 3 7 0 1.246348 0.031305 2.096031 4 6 0 1.367985 0.329805 3.466195 5 8 0 0.462303 0.644828 4.195325 6 6 0 2.829403 0.196307 3.858634 7 6 0 3.557761 -0.220915 2.582591 8 6 0 2.478991 -0.331864 1.519217 9 8 0 2.638909 -0.672327 0.375096 10 1 0 4.299017 0.505672 2.246112 11 1 0 4.064697 -1.183546 2.658728 12 1 0 3.164405 1.151438 4.265160 13 1 0 2.903081 -0.537288 4.662826 14 6 0 -2.358134 -0.455363 1.319558 15 6 0 -2.417699 0.001427 0.007779 16 6 0 -1.261993 0.466191 -0.610148 17 6 0 -0.052953 0.476497 0.073842 18 1 0 0.843564 0.832233 -0.411540 19 1 0 -1.297100 0.826812 -1.630997 20 1 0 -3.358853 -0.002616 -0.528601 21 1 0 -3.253301 -0.815035 1.812246 22 1 0 -1.116696 -0.797031 3.036407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394112 0.000000 3 N 2.450612 1.433127 0.000000 4 C 3.014214 2.509803 1.407568 0.000000 5 O 2.928990 2.917746 2.323397 1.204629 0.000000 6 C 4.438082 3.761147 2.374881 1.519070 2.432631 7 C 4.752103 3.758802 2.375497 2.424700 3.596149 8 C 3.668959 2.503693 1.408550 2.337277 3.490346 9 O 4.137977 2.904521 2.322916 3.489184 4.589843 10 H 5.542024 4.410705 3.092949 3.179698 4.305714 11 H 5.309290 4.420856 3.120190 3.196012 4.322190 12 H 5.128014 4.427528 3.104635 2.130857 2.750070 13 H 4.846433 4.410523 3.107490 2.130797 2.751972 14 C 1.389546 2.405791 3.719146 4.371327 4.175563 15 C 2.413872 2.784438 4.217456 5.138081 5.122883 16 C 2.782496 2.406590 3.715414 4.853036 5.108589 17 C 2.416899 1.394428 2.444509 3.680848 4.156976 18 H 3.395162 2.149311 2.663012 3.945159 4.626412 19 H 3.865720 3.385256 4.581779 5.773306 6.088896 20 H 3.395054 3.867713 5.300728 6.197733 6.110311 21 H 2.139300 3.384360 4.587337 5.040088 4.649299 22 H 1.079465 2.149999 2.674776 2.761904 2.432137 6 7 8 9 10 6 C 0.000000 7 C 1.527372 0.000000 8 C 2.423762 1.518821 0.000000 9 O 3.595253 2.433330 1.204368 0.000000 10 H 2.203565 1.091149 2.131276 2.764840 0.000000 11 H 2.206744 1.090614 2.130331 2.740291 1.754599 12 H 1.090763 2.206609 3.195337 4.328379 2.404353 13 H 1.091015 2.203650 3.178730 4.297982 2.979414 14 C 5.812239 6.053762 4.842819 5.090139 6.789680 15 C 6.511463 6.510394 5.135475 5.114504 7.097794 16 C 6.064847 5.822003 4.377905 4.181383 6.251768 17 C 4.765620 4.451681 3.025442 2.942222 4.864077 18 H 4.752088 4.176219 2.785241 2.470983 4.371488 19 H 6.896493 6.513197 5.052252 4.665190 6.815543 20 H 7.588274 7.587273 6.195352 6.102321 8.160904 21 H 6.496907 6.880187 5.760077 6.066621 7.679193 22 H 4.151443 4.731640 3.930294 4.604638 5.625971 11 12 13 14 15 11 H 0.000000 12 H 2.973769 0.000000 13 H 2.404872 1.754486 0.000000 14 C 6.601241 6.461951 6.234143 0.000000 15 C 7.103039 7.113909 7.090161 1.390313 0.000000 16 C 6.463808 6.620512 6.794046 2.403030 1.390502 17 C 5.137356 5.326732 5.551996 2.781013 2.412899 18 H 4.885244 5.230651 5.645032 3.860761 3.391446 19 H 7.154870 7.401019 7.688595 3.387557 2.150021 20 H 8.164726 8.177094 8.151601 2.149909 1.083277 21 H 7.376003 7.146380 6.789991 1.083249 2.149638 22 H 5.209498 4.861501 4.344113 2.146037 3.391567 16 17 18 19 20 16 C 0.000000 17 C 1.389146 0.000000 18 H 2.146346 1.079762 0.000000 19 H 1.083242 2.139416 2.463645 0.000000 20 H 2.150175 3.394328 4.286138 2.480736 0.000000 21 H 3.387453 3.864237 4.943988 4.286993 2.480067 22 H 3.861891 3.395616 4.287826 4.945106 4.285748 21 22 21 H 0.000000 22 H 2.462513 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6175895 0.6147100 0.4708394 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0738105832 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000559 -0.001707 -0.000633 Rot= 1.000000 0.000268 0.000030 0.000143 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.893139774 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407058 -0.001668962 -0.000589111 2 6 -0.000440018 0.003504887 0.000648934 3 7 -0.000154810 -0.003662534 0.000363687 4 6 0.000176107 0.001846643 -0.000385832 5 8 0.000006570 -0.000007208 -0.000023741 6 6 0.000018571 -0.000002043 -0.000015126 7 6 -0.000024930 0.000013154 0.000006162 8 6 0.000032229 -0.000014634 -0.000017315 9 8 -0.000027236 0.000013563 0.000003898 10 1 0.000008084 -0.000006213 -0.000001094 11 1 0.000007093 -0.000005329 -0.000000613 12 1 -0.000005253 0.000000848 0.000003964 13 1 0.000000887 -0.000002140 -0.000001361 14 6 -0.000024062 0.000001195 -0.000027355 15 6 -0.000003768 -0.000009485 0.000030391 16 6 0.000020760 0.000007061 -0.000008223 17 6 -0.000010967 -0.000009483 0.000011365 18 1 0.000015231 0.000002566 -0.000003171 19 1 -0.000003438 -0.000002842 -0.000000398 20 1 0.000001439 0.000001363 -0.000005730 21 1 0.000001798 0.000002748 0.000003121 22 1 -0.000001348 -0.000003157 0.000007550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662534 RMS 0.000711017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704140 RMS 0.000243648 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.33D-07 DEPred=-6.90D-07 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.53D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00546 0.00960 0.01767 0.01825 Eigenvalues --- 0.01903 0.02131 0.02206 0.02270 0.02315 Eigenvalues --- 0.02671 0.02770 0.02837 0.03529 0.03533 Eigenvalues --- 0.04756 0.04925 0.05069 0.07388 0.08544 Eigenvalues --- 0.08975 0.10291 0.12592 0.14159 0.14660 Eigenvalues --- 0.15736 0.15941 0.18214 0.19668 0.21241 Eigenvalues --- 0.21421 0.22369 0.23127 0.24571 0.25158 Eigenvalues --- 0.26380 0.27798 0.30228 0.30427 0.34466 Eigenvalues --- 0.34542 0.34649 0.34763 0.34949 0.35586 Eigenvalues --- 0.35645 0.35733 0.35811 0.36112 0.38183 Eigenvalues --- 0.40219 0.42866 0.43833 0.45511 0.47269 Eigenvalues --- 0.49199 0.49667 0.92051 0.977171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.88964357D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94274 0.05726 Iteration 1 RMS(Cart)= 0.00024738 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 -0.00004 0.00000 -0.00009 -0.00009 2.63440 R2 2.62586 0.00002 0.00000 0.00005 0.00005 2.62591 R3 2.03989 0.00001 -0.00000 0.00003 0.00003 2.03992 R4 2.70822 -0.00003 -0.00000 -0.00007 -0.00007 2.70814 R5 2.63509 -0.00001 -0.00000 0.00000 0.00000 2.63509 R6 2.65992 -0.00001 -0.00000 -0.00001 -0.00002 2.65990 R7 2.66177 -0.00001 -0.00001 0.00003 0.00002 2.66179 R8 2.27642 -0.00002 0.00000 -0.00002 -0.00002 2.27640 R9 2.87063 0.00002 -0.00001 0.00005 0.00004 2.87067 R10 2.88632 0.00001 0.00000 0.00001 0.00001 2.88632 R11 2.06124 0.00000 0.00000 -0.00000 0.00000 2.06124 R12 2.06172 0.00000 -0.00000 0.00000 0.00000 2.06172 R13 2.87016 -0.00000 0.00002 -0.00003 -0.00002 2.87014 R14 2.06197 0.00000 -0.00000 0.00000 0.00000 2.06197 R15 2.06096 0.00001 0.00000 0.00003 0.00003 2.06099 R16 2.27593 -0.00001 0.00000 -0.00001 -0.00001 2.27591 R17 2.62731 -0.00001 0.00000 -0.00004 -0.00004 2.62727 R18 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 R19 2.62767 0.00001 -0.00000 0.00003 0.00003 2.62770 R20 2.04710 0.00000 -0.00000 0.00001 0.00000 2.04710 R21 2.62511 -0.00001 -0.00000 -0.00003 -0.00003 2.62508 R22 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R23 2.04045 0.00001 0.00000 0.00003 0.00003 2.04048 A1 2.08733 -0.00001 -0.00001 0.00001 0.00000 2.08734 A2 2.09778 0.00001 0.00002 -0.00001 0.00001 2.09779 A3 2.09803 0.00000 -0.00001 0.00000 -0.00001 2.09802 A4 2.09733 0.00002 0.00002 0.00001 0.00003 2.09736 A5 2.09720 0.00003 0.00000 0.00002 0.00002 2.09722 A6 2.08832 -0.00003 -0.00002 -0.00003 -0.00005 2.08828 A7 2.16659 0.00002 0.00006 -0.00004 0.00002 2.16661 A8 2.15616 -0.00003 -0.00006 0.00001 -0.00004 2.15612 A9 1.95809 0.00005 0.00000 0.00006 0.00007 1.95815 A10 2.18913 0.00000 0.00001 -0.00006 -0.00005 2.18908 A11 1.89228 -0.00003 -0.00000 -0.00005 -0.00005 1.89223 A12 2.20175 0.00003 -0.00000 0.00011 0.00011 2.20186 A13 1.84102 0.00001 0.00001 0.00001 0.00002 1.84104 A14 1.89104 -0.00000 -0.00001 -0.00001 -0.00002 1.89103 A15 1.89071 -0.00001 0.00001 -0.00002 -0.00001 1.89070 A16 1.98680 -0.00008 -0.00003 0.00009 0.00007 1.98687 A17 1.98224 0.00008 0.00002 -0.00009 -0.00006 1.98218 A18 1.86850 0.00000 -0.00001 0.00001 -0.00000 1.86850 A19 1.84022 0.00000 -0.00001 0.00002 0.00001 1.84023 A20 1.98197 -0.00008 0.00002 0.00005 0.00007 1.98204 A21 1.98716 0.00008 -0.00001 -0.00005 -0.00005 1.98711 A22 1.89152 0.00000 0.00001 0.00005 0.00006 1.89158 A23 1.89077 -0.00001 -0.00001 0.00001 -0.00001 1.89077 A24 1.86869 -0.00000 0.00000 -0.00008 -0.00007 1.86862 A25 1.89233 -0.00002 0.00000 -0.00003 -0.00003 1.89230 A26 2.18721 -0.00002 -0.00001 -0.00008 -0.00009 2.18712 A27 2.20365 0.00004 0.00001 0.00011 0.00012 2.20377 A28 2.10370 -0.00001 0.00001 -0.00003 -0.00002 2.10369 A29 2.08183 -0.00000 -0.00000 -0.00000 -0.00001 2.08182 A30 2.09765 0.00001 -0.00000 0.00003 0.00002 2.09768 A31 2.08690 0.00001 -0.00001 0.00002 0.00002 2.08692 A32 2.09806 0.00000 -0.00001 0.00004 0.00002 2.09809 A33 2.09822 -0.00001 0.00002 -0.00006 -0.00004 2.09818 A34 2.10256 -0.00001 0.00000 -0.00002 -0.00002 2.10254 A35 2.09801 -0.00000 0.00002 -0.00003 -0.00002 2.09800 A36 2.08261 0.00001 -0.00002 0.00006 0.00004 2.08265 A37 2.08858 -0.00001 0.00000 0.00001 0.00001 2.08859 A38 2.09577 -0.00000 -0.00000 -0.00002 -0.00002 2.09574 A39 2.09873 0.00001 0.00000 0.00001 0.00002 2.09874 D1 3.12681 0.00034 0.00004 -0.00002 0.00002 3.12682 D2 0.01283 -0.00030 -0.00003 0.00007 0.00004 0.01287 D3 -0.00441 0.00038 0.00003 -0.00002 0.00001 -0.00440 D4 -3.11839 -0.00026 -0.00005 0.00008 0.00003 -3.11836 D5 -0.00373 0.00012 0.00001 -0.00002 -0.00001 -0.00374 D6 3.14049 0.00008 -0.00000 0.00004 0.00004 3.14052 D7 3.12748 0.00008 0.00003 -0.00003 0.00000 3.12748 D8 -0.01148 0.00004 0.00001 0.00004 0.00005 -0.01144 D9 -0.62832 -0.00170 -0.00000 0.00000 -0.00000 -0.62832 D10 2.43400 -0.00099 0.00005 0.00064 0.00069 2.43469 D11 2.48580 -0.00107 0.00007 -0.00010 -0.00002 2.48578 D12 -0.73507 -0.00036 0.00012 0.00054 0.00066 -0.73440 D13 -0.01552 0.00030 0.00003 -0.00008 -0.00004 -0.01556 D14 -3.14112 0.00026 0.00005 -0.00008 -0.00003 -3.14115 D15 -3.12964 -0.00034 -0.00004 0.00002 -0.00002 -3.12966 D16 0.02795 -0.00038 -0.00002 0.00002 -0.00001 0.02794 D17 -0.04856 0.00040 0.00006 0.00026 0.00032 -0.04823 D18 3.10012 0.00036 0.00008 0.00020 0.00028 3.10039 D19 -3.11880 -0.00023 0.00002 -0.00032 -0.00029 -3.11910 D20 0.02987 -0.00027 0.00004 -0.00038 -0.00033 0.02953 D21 -3.11158 -0.00036 0.00003 -0.00022 -0.00019 -3.11177 D22 0.02907 -0.00040 0.00002 -0.00017 -0.00014 0.02892 D23 -0.04083 0.00027 0.00007 0.00035 0.00042 -0.04041 D24 3.09981 0.00024 0.00007 0.00040 0.00047 3.10028 D25 -0.00656 0.00016 -0.00014 0.00025 0.00011 -0.00646 D26 2.12715 0.00007 -0.00017 0.00036 0.00019 2.12734 D27 -2.13472 0.00007 -0.00018 0.00035 0.00017 -2.13454 D28 -3.14101 0.00012 -0.00012 0.00019 0.00007 -3.14095 D29 -1.00730 0.00003 -0.00015 0.00030 0.00015 -1.00715 D30 1.01402 0.00002 -0.00016 0.00029 0.00013 1.01415 D31 -0.01651 -0.00000 0.00018 -0.00004 0.00013 -0.01637 D32 2.05175 -0.00004 0.00019 0.00006 0.00025 2.05200 D33 -2.08672 -0.00004 0.00020 -0.00004 0.00016 -2.08655 D34 -2.08737 0.00004 0.00019 -0.00009 0.00010 -2.08727 D35 -0.01912 0.00000 0.00021 0.00001 0.00022 -0.01890 D36 2.12560 -0.00000 0.00022 -0.00009 0.00013 2.12573 D37 2.05142 0.00004 0.00021 -0.00010 0.00010 2.05153 D38 -2.16351 0.00000 0.00022 0.00000 0.00022 -2.16329 D39 -0.01879 -0.00000 0.00023 -0.00010 0.00014 -0.01865 D40 0.03434 -0.00016 -0.00016 -0.00018 -0.00033 0.03401 D41 -3.10629 -0.00012 -0.00015 -0.00023 -0.00038 -3.10667 D42 -2.09347 -0.00007 -0.00017 -0.00028 -0.00045 -2.09392 D43 1.04908 -0.00003 -0.00017 -0.00033 -0.00050 1.04859 D44 2.16789 -0.00006 -0.00018 -0.00022 -0.00039 2.16749 D45 -0.97275 -0.00002 -0.00017 -0.00027 -0.00044 -0.97319 D46 -0.00263 0.00006 0.00001 -0.00003 -0.00002 -0.00264 D47 3.14141 -0.00002 0.00001 -0.00004 -0.00003 3.14138 D48 3.13632 0.00010 0.00002 -0.00009 -0.00007 3.13625 D49 -0.00283 0.00002 0.00002 -0.00011 -0.00008 -0.00291 D50 -0.00009 -0.00006 -0.00001 0.00002 0.00002 -0.00007 D51 -3.13886 -0.00010 -0.00002 -0.00000 -0.00002 -3.13888 D52 3.13906 0.00002 -0.00001 0.00004 0.00003 3.13909 D53 0.00029 -0.00002 -0.00002 0.00001 -0.00001 0.00028 D54 0.00913 -0.00012 -0.00001 0.00003 0.00001 0.00914 D55 3.13471 -0.00008 -0.00003 0.00003 -0.00000 3.13470 D56 -3.13526 -0.00008 -0.00000 0.00005 0.00005 -3.13521 D57 -0.00968 -0.00004 -0.00002 0.00005 0.00004 -0.00965 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-2.709088D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4331 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2046 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5191 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5274 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.091 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5188 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0911 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0906 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3903 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3905 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0832 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5955 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1938 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.2081 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1684 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1607 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6522 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1367 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5391 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.1901 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.4278 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.4198 -DE/DX = 0.0 ! ! A12 A(5,4,6) 126.151 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4827 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3487 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.3297 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.8353 -DE/DX = -0.0001 ! ! A17 A(7,6,13) 113.5742 -DE/DX = 0.0001 ! ! A18 A(12,6,13) 107.0573 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4367 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5585 -DE/DX = -0.0001 ! ! A21 A(6,7,11) 113.8561 -DE/DX = 0.0001 ! ! A22 A(8,7,10) 108.3761 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3333 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0683 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.4225 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.3176 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.2598 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.5334 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.2798 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1866 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.5706 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.2101 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.2191 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.4678 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2073 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.3248 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.6668 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.0786 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.2482 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.1527 -DE/DX = 0.0003 ! ! D2 D(14,1,2,17) 0.7351 -DE/DX = -0.0003 ! ! D3 D(22,1,2,3) -0.2528 -DE/DX = 0.0004 ! ! D4 D(22,1,2,17) -178.6705 -DE/DX = -0.0003 ! ! D5 D(2,1,14,15) -0.2139 -DE/DX = 0.0001 ! ! D6 D(2,1,14,21) 179.9366 -DE/DX = 0.0001 ! ! D7 D(22,1,14,15) 179.1916 -DE/DX = 0.0001 ! ! D8 D(22,1,14,21) -0.658 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -36.0001 -DE/DX = -0.0017 ! ! D10 D(1,2,3,8) 139.458 -DE/DX = -0.001 ! ! D11 D(17,2,3,4) 142.4257 -DE/DX = -0.0011 ! ! D12 D(17,2,3,8) -42.1163 -DE/DX = -0.0004 ! ! D13 D(1,2,17,16) -0.8891 -DE/DX = 0.0003 ! ! D14 D(1,2,17,18) -179.9729 -DE/DX = 0.0003 ! ! D15 D(3,2,17,16) -179.3149 -DE/DX = -0.0003 ! ! D16 D(3,2,17,18) 1.6012 -DE/DX = -0.0004 ! ! D17 D(2,3,4,5) -2.782 -DE/DX = 0.0004 ! ! D18 D(2,3,4,6) 177.6235 -DE/DX = 0.0004 ! ! D19 D(8,3,4,5) -178.6942 -DE/DX = -0.0002 ! ! D20 D(8,3,4,6) 1.7113 -DE/DX = -0.0003 ! ! D21 D(2,3,8,7) -178.2803 -DE/DX = -0.0004 ! ! D22 D(2,3,8,9) 1.6655 -DE/DX = -0.0004 ! ! D23 D(4,3,8,7) -2.3396 -DE/DX = 0.0003 ! ! D24 D(4,3,8,9) 177.6062 -DE/DX = 0.0002 ! ! D25 D(3,4,6,7) -0.3761 -DE/DX = 0.0002 ! ! D26 D(3,4,6,12) 121.8768 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -122.3102 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -179.9669 -DE/DX = 0.0001 ! ! D29 D(5,4,6,12) -57.714 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.099 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -0.9457 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 117.5563 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -119.5602 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -119.5976 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) -1.0955 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 121.788 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 117.538 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.96 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -1.0765 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 1.9677 -DE/DX = -0.0002 ! ! D41 D(6,7,8,9) -177.9774 -DE/DX = -0.0001 ! ! D42 D(10,7,8,3) -119.9468 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 60.1081 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 124.2109 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -55.7343 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1505 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) 179.9896 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.6977 -DE/DX = 0.0001 ! ! D49 D(21,14,15,20) -0.1622 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0053 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.8435 -DE/DX = -0.0001 ! ! D52 D(20,15,16,17) 179.8547 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0164 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.5231 -DE/DX = -0.0001 ! ! D55 D(15,16,17,18) 179.6054 -DE/DX = -0.0001 ! ! D56 D(19,16,17,2) -179.6372 -DE/DX = -0.0001 ! ! D57 D(19,16,17,18) -0.5549 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01600539 RMS(Int)= 0.00736301 Iteration 2 RMS(Cart)= 0.00018911 RMS(Int)= 0.00736242 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00736242 Iteration 1 RMS(Cart)= 0.00939445 RMS(Int)= 0.00433021 Iteration 2 RMS(Cart)= 0.00552036 RMS(Int)= 0.00482573 Iteration 3 RMS(Cart)= 0.00324475 RMS(Int)= 0.00549545 Iteration 4 RMS(Cart)= 0.00190749 RMS(Int)= 0.00597774 Iteration 5 RMS(Cart)= 0.00112146 RMS(Int)= 0.00628452 Iteration 6 RMS(Cart)= 0.00065937 RMS(Int)= 0.00647170 Iteration 7 RMS(Cart)= 0.00038769 RMS(Int)= 0.00658389 Iteration 8 RMS(Cart)= 0.00022796 RMS(Int)= 0.00665055 Iteration 9 RMS(Cart)= 0.00013404 RMS(Int)= 0.00668999 Iteration 10 RMS(Cart)= 0.00007881 RMS(Int)= 0.00671325 Iteration 11 RMS(Cart)= 0.00004634 RMS(Int)= 0.00672696 Iteration 12 RMS(Cart)= 0.00002725 RMS(Int)= 0.00673503 Iteration 13 RMS(Cart)= 0.00001602 RMS(Int)= 0.00673977 Iteration 14 RMS(Cart)= 0.00000942 RMS(Int)= 0.00674257 Iteration 15 RMS(Cart)= 0.00000554 RMS(Int)= 0.00674421 Iteration 16 RMS(Cart)= 0.00000326 RMS(Int)= 0.00674517 Iteration 17 RMS(Cart)= 0.00000192 RMS(Int)= 0.00674574 Iteration 18 RMS(Cart)= 0.00000113 RMS(Int)= 0.00674608 Iteration 19 RMS(Cart)= 0.00000066 RMS(Int)= 0.00674627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155280 -0.418519 2.023674 2 6 0 0.007863 -0.004535 1.375709 3 7 0 1.250809 0.042902 2.087484 4 6 0 1.360786 0.292810 3.468728 5 8 0 0.445792 0.565373 4.203419 6 6 0 2.822287 0.173258 3.864922 7 6 0 3.563276 -0.195967 2.581783 8 6 0 2.491050 -0.295217 1.510786 9 8 0 2.661072 -0.607396 0.360044 10 1 0 4.296822 0.547706 2.266287 11 1 0 4.082247 -1.153592 2.637899 12 1 0 3.137220 1.120444 4.304878 13 1 0 2.905688 -0.585269 4.644740 14 6 0 -2.362193 -0.419796 1.335007 15 6 0 -2.420399 0.000366 0.011142 16 6 0 -1.260732 0.431740 -0.623099 17 6 0 -0.048552 0.440834 0.055309 18 1 0 0.850069 0.774811 -0.441592 19 1 0 -1.295478 0.769113 -1.651903 20 1 0 -3.364199 -0.001854 -0.520586 21 1 0 -3.261324 -0.747880 1.842411 22 1 0 -1.119622 -0.729331 3.056875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394325 0.000000 3 N 2.450764 1.433104 0.000000 4 C 2.987433 2.509889 1.407972 0.000000 5 O 2.877980 2.917623 2.323405 1.204689 0.000000 6 C 4.422831 3.761485 2.376094 1.518963 2.432295 7 C 4.756657 3.759285 2.376740 2.424157 3.595560 8 C 3.684289 2.503789 1.408937 2.335982 3.489122 9 O 4.167480 2.904228 2.322882 3.487841 4.588506 10 H 5.542371 4.415119 3.092733 3.182946 4.310827 11 H 5.324406 4.417473 3.122755 3.191975 4.316190 12 H 5.098810 4.431533 3.104269 2.130691 2.749942 13 H 4.836244 4.406950 3.110110 2.130903 2.751332 14 C 1.389568 2.406504 3.719420 4.349843 4.133174 15 C 2.413768 2.785413 4.217911 5.132035 5.109743 16 C 2.781990 2.407260 3.715681 4.861553 5.121070 17 C 2.416153 1.394630 2.444672 3.695886 4.179319 18 H 3.394554 2.149250 2.663175 3.972877 4.667272 19 H 3.865229 3.385804 4.581918 5.788218 6.112147 20 H 3.395024 3.868687 5.301162 6.190875 6.095409 21 H 2.139335 3.384960 4.587454 5.009175 4.587124 22 H 1.079528 2.150086 2.674885 2.714188 2.332669 6 7 8 9 10 6 C 0.000000 7 C 1.527036 0.000000 8 C 2.423044 1.518734 0.000000 9 O 3.594382 2.432976 1.204397 0.000000 10 H 2.206831 1.091182 2.131224 2.764724 0.000000 11 H 2.203092 1.090653 2.130516 2.739835 1.754580 12 H 1.090828 2.209869 3.198216 4.332882 2.414241 13 H 1.091071 2.199948 3.174543 4.291730 2.979250 14 C 5.799224 6.059350 4.858022 5.120443 6.793071 15 C 6.509014 6.515452 5.143796 5.129567 7.106780 16 C 6.072906 5.825490 4.376962 4.174556 6.264854 17 C 4.777705 4.453526 3.018239 2.921252 4.876692 18 H 4.774680 4.176684 2.765783 2.415129 4.389110 19 H 6.909876 6.516361 5.047098 4.647257 6.831914 20 H 7.585245 7.592910 6.204552 6.119320 8.170674 21 H 6.476833 6.886686 5.779679 6.106711 7.680090 22 H 4.123864 4.737059 3.951684 4.645581 5.620830 11 12 13 14 15 11 H 0.000000 12 H 2.973741 0.000000 13 H 2.394722 1.754586 0.000000 14 C 6.615647 6.437081 6.223526 0.000000 15 C 7.107453 7.111813 7.083813 1.390160 0.000000 16 C 6.457152 6.640877 6.792900 2.402605 1.390386 17 C 5.125961 5.354424 5.553675 2.780511 2.412803 18 H 4.863021 5.280104 5.652093 3.860313 3.391267 19 H 7.142767 7.433404 7.689724 3.387185 2.149916 20 H 8.170195 8.173928 8.144473 2.149865 1.083281 21 H 7.397664 7.106036 6.775804 1.083298 2.149552 22 H 5.235932 4.806234 4.329571 2.145838 3.391308 16 17 18 19 20 16 C 0.000000 17 C 1.389136 0.000000 18 H 2.146188 1.079801 0.000000 19 H 1.083267 2.139431 2.463384 0.000000 20 H 2.150136 3.394280 4.285966 2.480701 0.000000 21 H 3.387125 3.863764 4.943562 4.286730 2.480099 22 H 3.861374 3.394979 4.287353 4.944579 4.285508 21 22 21 H 0.000000 22 H 2.462144 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6184039 0.6178834 0.4687192 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.3968347250 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.003376 0.025809 -0.003757 Rot= 0.999980 -0.005344 0.000204 -0.003291 Ang= -0.72 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. SCF Done: E(RB3LYP) = -591.892539266 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075092 -0.003480432 -0.000326767 2 6 -0.001192399 0.007271317 0.001686168 3 7 -0.000006949 -0.006177303 0.000647663 4 6 0.000368772 0.002371051 -0.000743184 5 8 0.000716834 0.000370896 0.000895623 6 6 -0.000054496 -0.000113781 0.000057564 7 6 -0.000046316 -0.000104724 -0.000030033 8 6 0.000091739 0.000436115 -0.000126227 9 8 0.000382975 -0.000239694 0.000051550 10 1 -0.000088128 0.000145917 0.000262399 11 1 0.000067933 0.000018656 -0.000320856 12 1 0.000198967 -0.000009581 -0.000235180 13 1 -0.000221860 0.000183651 0.000178602 14 6 0.000195488 -0.000078699 -0.000386015 15 6 -0.000336198 0.000138155 -0.000000932 16 6 0.000109574 -0.000146147 0.000144991 17 6 0.000418718 -0.000499071 -0.001082296 18 1 -0.000305049 -0.000120424 0.000043392 19 1 0.000040337 0.000027175 0.000025111 20 1 -0.000018969 -0.000009340 -0.000032021 21 1 0.000064877 0.000001303 0.000027400 22 1 -0.000310758 0.000014961 -0.000736953 ------------------------------------------------------------------- Cartesian Forces: Max 0.007271317 RMS 0.001344517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003023592 RMS 0.000627485 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00551 0.00966 0.01770 0.01825 Eigenvalues --- 0.01904 0.02131 0.02207 0.02270 0.02316 Eigenvalues --- 0.02671 0.02770 0.02837 0.03530 0.03536 Eigenvalues --- 0.04763 0.04918 0.05073 0.07387 0.08544 Eigenvalues --- 0.08970 0.10292 0.12593 0.14157 0.14658 Eigenvalues --- 0.15736 0.15940 0.18173 0.19632 0.21230 Eigenvalues --- 0.21420 0.22364 0.23103 0.24563 0.25161 Eigenvalues --- 0.26372 0.27785 0.30202 0.30414 0.34462 Eigenvalues --- 0.34540 0.34649 0.34763 0.34943 0.35586 Eigenvalues --- 0.35645 0.35733 0.35809 0.36112 0.38184 Eigenvalues --- 0.40214 0.42864 0.43826 0.45494 0.47267 Eigenvalues --- 0.49196 0.49660 0.92051 0.977161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37916089D-04 EMin= 6.41263300D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01463417 RMS(Int)= 0.00008439 Iteration 2 RMS(Cart)= 0.00014543 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001754 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000198 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63489 0.00081 0.00000 0.00193 0.00194 2.63683 R2 2.62590 0.00015 0.00000 0.00003 0.00003 2.62594 R3 2.04001 -0.00072 0.00000 -0.00182 -0.00182 2.03820 R4 2.70817 0.00144 0.00000 0.00311 0.00311 2.71129 R5 2.63547 0.00078 0.00000 0.00205 0.00206 2.63753 R6 2.66068 0.00105 0.00000 0.00156 0.00156 2.66224 R7 2.66251 0.00060 0.00000 0.00269 0.00269 2.66520 R8 2.27653 0.00009 0.00000 0.00034 0.00034 2.27687 R9 2.87042 -0.00009 0.00000 -0.00103 -0.00103 2.86940 R10 2.88568 -0.00034 0.00000 -0.00155 -0.00155 2.88413 R11 2.06137 -0.00005 0.00000 -0.00019 -0.00019 2.06118 R12 2.06182 -0.00002 0.00000 -0.00001 -0.00001 2.06181 R13 2.86999 -0.00027 0.00000 -0.00084 -0.00085 2.86915 R14 2.06204 -0.00004 0.00000 0.00016 0.00016 2.06219 R15 2.06104 -0.00000 0.00000 -0.00044 -0.00044 2.06059 R16 2.27598 0.00007 0.00000 0.00005 0.00005 2.27603 R17 2.62702 -0.00012 0.00000 -0.00027 -0.00028 2.62674 R18 2.04714 -0.00004 0.00000 0.00001 0.00001 2.04714 R19 2.62745 -0.00008 0.00000 -0.00031 -0.00032 2.62713 R20 2.04710 0.00003 0.00000 -0.00004 -0.00004 2.04706 R21 2.62509 -0.00009 0.00000 -0.00015 -0.00015 2.62494 R22 2.04708 -0.00002 0.00000 0.00004 0.00004 2.04712 R23 2.04053 -0.00031 0.00000 -0.00143 -0.00143 2.03910 A1 2.08806 -0.00004 0.00000 0.00003 0.00004 2.08810 A2 2.09752 0.00034 0.00000 0.00206 0.00205 2.09957 A3 2.09758 -0.00030 0.00000 -0.00208 -0.00209 2.09549 A4 2.09732 0.00180 0.00000 0.00470 0.00460 2.10192 A5 2.09561 -0.00058 0.00000 -0.00194 -0.00201 2.09360 A6 2.08834 -0.00113 0.00000 -0.00131 -0.00142 2.08692 A7 2.16622 0.00213 0.00000 0.00578 0.00578 2.17200 A8 2.15583 -0.00134 0.00000 -0.00210 -0.00209 2.15374 A9 1.95560 -0.00067 0.00000 -0.00345 -0.00346 1.95214 A10 2.18844 0.00130 0.00000 0.00386 0.00386 2.19230 A11 1.89343 0.00006 0.00000 0.00167 0.00166 1.89509 A12 2.20127 -0.00136 0.00000 -0.00555 -0.00554 2.19573 A13 1.84081 0.00022 0.00000 0.00027 0.00026 1.84107 A14 1.89088 0.00011 0.00000 0.00015 0.00015 1.89103 A15 1.89093 -0.00027 0.00000 -0.00125 -0.00126 1.88967 A16 1.99189 -0.00048 0.00000 -0.00403 -0.00403 1.98787 A17 1.97728 0.00039 0.00000 0.00487 0.00488 1.98216 A18 1.86851 0.00003 0.00000 -0.00010 -0.00009 1.86841 A19 1.83980 0.00008 0.00000 -0.00023 -0.00026 1.83955 A20 1.98709 -0.00041 0.00000 -0.00573 -0.00572 1.98137 A21 1.98227 0.00039 0.00000 0.00667 0.00667 1.98894 A22 1.89152 0.00013 0.00000 -0.00095 -0.00096 1.89056 A23 1.89109 -0.00020 0.00000 -0.00047 -0.00047 1.89062 A24 1.86858 0.00001 0.00000 0.00057 0.00058 1.86916 A25 1.89351 0.00035 0.00000 0.00141 0.00140 1.89491 A26 2.18652 0.00029 0.00000 0.00279 0.00280 2.18932 A27 2.20316 -0.00064 0.00000 -0.00420 -0.00420 2.19896 A28 2.10372 0.00037 0.00000 0.00201 0.00201 2.10573 A29 2.08178 -0.00025 0.00000 -0.00189 -0.00189 2.07989 A30 2.09767 -0.00013 0.00000 -0.00011 -0.00011 2.09756 A31 2.08663 -0.00018 0.00000 -0.00188 -0.00190 2.08473 A32 2.09821 0.00010 0.00000 0.00066 0.00066 2.09888 A33 2.09832 0.00007 0.00000 0.00125 0.00125 2.09957 A34 2.10258 0.00020 0.00000 0.00137 0.00136 2.10394 A35 2.09798 -0.00005 0.00000 0.00040 0.00040 2.09838 A36 2.08262 -0.00014 0.00000 -0.00176 -0.00176 2.08085 A37 2.08930 0.00024 0.00000 0.00075 0.00077 2.09007 A38 2.09531 -0.00001 0.00000 0.00125 0.00124 2.09655 A39 2.09843 -0.00023 0.00000 -0.00197 -0.00197 2.09645 D1 3.10598 0.00085 0.00000 0.01462 0.01465 3.12063 D2 0.03120 -0.00074 0.00000 -0.01037 -0.01036 0.02084 D3 -0.02767 0.00085 0.00000 0.01408 0.01410 -0.01358 D4 -3.10246 -0.00074 0.00000 -0.01092 -0.01091 -3.11337 D5 -0.01105 0.00021 0.00000 0.00253 0.00254 -0.00852 D6 3.13561 0.00016 0.00000 0.00155 0.00155 3.13716 D7 3.12260 0.00021 0.00000 0.00309 0.00310 3.12571 D8 -0.01392 0.00016 0.00000 0.00211 0.00212 -0.01180 D9 -0.52360 -0.00302 0.00000 0.00000 -0.00000 -0.52360 D10 2.49612 -0.00173 0.00000 0.00227 0.00226 2.49838 D11 2.55146 -0.00142 0.00000 0.02486 0.02489 2.57635 D12 -0.71200 -0.00013 0.00000 0.02713 0.02715 -0.68485 D13 -0.03388 0.00079 0.00000 0.01185 0.01184 -0.02205 D14 3.12618 0.00070 0.00000 0.00973 0.00970 3.13588 D15 -3.10901 -0.00090 0.00000 -0.01324 -0.01319 -3.12220 D16 0.05105 -0.00099 0.00000 -0.01537 -0.01533 0.03573 D17 -0.07285 0.00043 0.00000 -0.00143 -0.00144 -0.07430 D18 3.07811 0.00053 0.00000 0.00050 0.00050 3.07860 D19 -3.10488 -0.00066 0.00000 -0.00347 -0.00347 -3.10835 D20 0.04608 -0.00056 0.00000 -0.00154 -0.00154 0.04454 D21 -3.08975 -0.00077 0.00000 -0.00829 -0.00828 -3.09803 D22 0.05333 -0.00084 0.00000 -0.01132 -0.01132 0.04201 D23 -0.05696 0.00057 0.00000 -0.00569 -0.00569 -0.06265 D24 3.08612 0.00050 0.00000 -0.00872 -0.00873 3.07739 D25 -0.01608 0.00029 0.00000 0.00789 0.00789 -0.00820 D26 2.12345 -0.00009 0.00000 0.00335 0.00335 2.12680 D27 -2.13838 -0.00015 0.00000 0.00265 0.00266 -2.13573 D28 3.13496 0.00038 0.00000 0.00977 0.00977 -3.13846 D29 -1.00869 -0.00001 0.00000 0.00523 0.00523 -1.00346 D30 1.01266 -0.00006 0.00000 0.00454 0.00454 1.01720 D31 -0.01636 0.00002 0.00000 -0.01087 -0.01087 -0.02723 D32 2.05446 -0.00000 0.00000 -0.01537 -0.01537 2.03909 D33 -2.08398 -0.00000 0.00000 -0.01381 -0.01381 -2.09780 D34 -2.08974 0.00002 0.00000 -0.00897 -0.00897 -2.09871 D35 -0.01892 -0.00001 0.00000 -0.01347 -0.01347 -0.03239 D36 2.12582 -0.00001 0.00000 -0.01191 -0.01191 2.11391 D37 2.04898 0.00004 0.00000 -0.00956 -0.00956 2.03942 D38 -2.16339 0.00002 0.00000 -0.01406 -0.01406 -2.17745 D39 -0.01865 0.00002 0.00000 -0.01250 -0.01250 -0.03115 D40 0.04363 -0.00032 0.00000 0.01044 0.01045 0.05408 D41 -3.09947 -0.00026 0.00000 0.01352 0.01351 -3.08596 D42 -2.08999 0.00005 0.00000 0.01785 0.01785 -2.07214 D43 1.05009 0.00012 0.00000 0.02092 0.02092 1.07102 D44 2.17134 0.00007 0.00000 0.01792 0.01792 2.18926 D45 -0.97176 0.00014 0.00000 0.02100 0.02099 -0.95077 D46 -0.00635 0.00024 0.00000 0.00374 0.00374 -0.00261 D47 -3.14060 -0.00002 0.00000 0.00039 0.00039 -3.14021 D48 3.13013 0.00029 0.00000 0.00473 0.00473 3.13486 D49 -0.00412 0.00003 0.00000 0.00138 0.00138 -0.00274 D50 0.00365 -0.00019 0.00000 -0.00224 -0.00225 0.00140 D51 -3.13278 -0.00028 0.00000 -0.00347 -0.00347 -3.13625 D52 3.13790 0.00007 0.00000 0.00111 0.00111 3.13901 D53 0.00147 -0.00003 0.00000 -0.00012 -0.00012 0.00136 D54 0.01642 -0.00032 0.00000 -0.00551 -0.00550 0.01092 D55 3.13951 -0.00023 0.00000 -0.00334 -0.00333 3.13618 D56 -3.13029 -0.00022 0.00000 -0.00429 -0.00429 -3.13458 D57 -0.00721 -0.00014 0.00000 -0.00212 -0.00212 -0.00932 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.045390 0.001800 NO RMS Displacement 0.014615 0.001200 NO Predicted change in Energy=-6.931002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166841 -0.405291 2.027703 2 6 0 0.000762 0.009016 1.385784 3 7 0 1.246237 0.048342 2.096949 4 6 0 1.366968 0.288387 3.479883 5 8 0 0.461289 0.561010 4.226294 6 6 0 2.829727 0.161741 3.867044 7 6 0 3.564009 -0.189618 2.576033 8 6 0 2.484961 -0.287885 1.512457 9 8 0 2.651957 -0.601426 0.361613 10 1 0 4.284571 0.568459 2.264634 11 1 0 4.095706 -1.140870 2.613880 12 1 0 3.149200 1.103655 4.314732 13 1 0 2.914062 -0.604397 4.639276 14 6 0 -2.368709 -0.413212 1.330280 15 6 0 -2.420597 -0.003040 0.003179 16 6 0 -1.256346 0.421296 -0.627026 17 6 0 -0.047963 0.435976 0.057866 18 1 0 0.852403 0.761938 -0.439551 19 1 0 -1.283145 0.748338 -1.659421 20 1 0 -3.361209 -0.010573 -0.534074 21 1 0 -3.269811 -0.740245 1.834868 22 1 0 -1.140029 -0.711597 3.061514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395351 0.000000 3 N 2.456322 1.434751 0.000000 4 C 3.001700 2.515914 1.408796 0.000000 5 O 2.901439 2.930065 2.326603 1.204868 0.000000 6 C 4.435905 3.766036 2.377717 1.518419 2.428574 7 C 4.767402 3.762031 2.378700 2.423308 3.593560 8 C 3.689840 2.505083 1.410361 2.335115 3.490098 9 O 4.171036 2.906957 2.325863 3.488062 4.591954 10 H 5.542762 4.408670 3.087088 3.172960 4.297167 11 H 5.345940 4.427078 3.130642 3.199804 4.324957 12 H 5.112301 4.437300 3.107011 2.130254 2.743565 13 H 4.849095 4.410080 3.109845 2.129496 2.746784 14 C 1.389586 2.407436 3.724063 4.366729 4.164720 15 C 2.415038 2.788319 4.222817 5.149569 5.143746 16 C 2.781877 2.408672 3.717802 4.875054 5.150195 17 C 2.416583 1.395720 2.446032 3.705943 4.201281 18 H 3.395160 2.150357 2.664237 3.981331 4.686519 19 H 3.865135 3.386486 4.582366 5.800613 6.141643 20 H 3.396138 3.871574 5.306063 6.209420 6.131827 21 H 2.138192 3.385220 4.591867 5.026319 4.618798 22 H 1.078567 2.151455 2.683684 2.731307 2.353819 6 7 8 9 10 6 C 0.000000 7 C 1.526215 0.000000 8 C 2.421799 1.518287 0.000000 9 O 3.591946 2.430037 1.204424 0.000000 10 H 2.202205 1.091264 2.130186 2.766866 0.000000 11 H 2.206789 1.090419 2.129604 2.729124 1.754835 12 H 1.090729 2.206285 3.198490 4.333786 2.403830 13 H 1.091064 2.202599 3.171956 4.285687 2.982081 14 C 5.812872 6.066221 4.858704 5.116721 6.789906 15 C 6.520929 6.516894 5.140385 5.120288 7.099301 16 C 6.079476 5.819676 4.367803 4.159111 6.251809 17 C 4.781856 4.447345 3.009238 2.908270 4.863972 18 H 4.776695 4.165575 2.752764 2.395625 4.373766 19 H 6.913872 6.504901 5.033209 4.625091 6.813958 20 H 7.597844 7.593646 6.200233 6.108153 8.162475 21 H 6.492125 6.895912 5.781520 6.103858 7.678938 22 H 4.143738 4.757744 3.964803 4.656260 5.630261 11 12 13 14 15 11 H 0.000000 12 H 2.970970 0.000000 13 H 2.405476 1.754440 0.000000 14 C 6.630669 6.454081 6.236480 0.000000 15 C 7.111443 7.130000 7.093210 1.390011 0.000000 16 C 6.448899 6.655481 6.795461 2.401000 1.390215 17 C 5.117582 5.365496 5.553853 2.779572 2.413528 18 H 4.843876 5.291054 5.649053 3.858607 3.390241 19 H 7.124763 7.447310 7.688955 3.386142 2.150024 20 H 8.172684 8.193769 8.154459 2.150114 1.083258 21 H 7.417425 7.124141 6.791425 1.083302 2.149353 22 H 5.272340 4.823192 4.351607 2.143795 3.390475 16 17 18 19 20 16 C 0.000000 17 C 1.389058 0.000000 18 H 2.144297 1.079044 0.000000 19 H 1.083289 2.138298 2.459438 0.000000 20 H 2.150720 3.395202 4.284885 2.482076 0.000000 21 H 3.385873 3.862840 4.941881 4.286347 2.480455 22 H 3.860350 3.395796 4.289353 4.943594 4.284078 21 22 21 H 0.000000 22 H 2.457936 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6174034 0.6166731 0.4672767 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9383569548 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.002342 0.004777 0.006153 Rot= 1.000000 -0.000377 -0.000219 0.000046 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.892601416 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000782425 -0.002411443 -0.000826173 2 6 -0.000735801 0.005336322 0.000919600 3 7 -0.000119404 -0.005683716 0.000348727 4 6 -0.000035261 0.002895003 -0.000285283 5 8 -0.000076080 -0.000093773 -0.000240586 6 6 0.000141839 0.000002565 -0.000046773 7 6 -0.000140568 0.000066095 -0.000014152 8 6 0.000217585 -0.000081461 -0.000112950 9 8 -0.000093587 0.000056065 0.000063526 10 1 0.000032693 -0.000020033 0.000008061 11 1 0.000042750 -0.000031876 -0.000003083 12 1 -0.000033200 -0.000000614 0.000022390 13 1 0.000003787 -0.000019721 -0.000025143 14 6 -0.000100873 -0.000021223 -0.000070288 15 6 -0.000002538 -0.000030880 0.000132599 16 6 0.000089305 0.000048860 -0.000051142 17 6 -0.000066917 -0.000043188 0.000084287 18 1 0.000041914 0.000028686 -0.000017054 19 1 -0.000027738 -0.000012146 0.000000892 20 1 0.000010600 -0.000001649 -0.000035044 21 1 0.000004594 0.000021292 0.000007248 22 1 0.000064474 -0.000003161 0.000140341 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683716 RMS 0.001088342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472269 RMS 0.000364148 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 56 out of 61 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= -6.22D-05 DEPred=-6.93D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 1.8719D+00 2.4889D-01 Trust test= 8.97D-01 RLast= 8.30D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00554 0.00939 0.01747 0.01825 Eigenvalues --- 0.01891 0.02132 0.02205 0.02273 0.02315 Eigenvalues --- 0.02671 0.02770 0.02835 0.03534 0.03541 Eigenvalues --- 0.04754 0.04930 0.05068 0.07390 0.08545 Eigenvalues --- 0.08972 0.10284 0.12646 0.14154 0.14663 Eigenvalues --- 0.15737 0.15941 0.18254 0.19653 0.21231 Eigenvalues --- 0.21558 0.22375 0.23321 0.24800 0.25374 Eigenvalues --- 0.26642 0.27798 0.30284 0.30553 0.34477 Eigenvalues --- 0.34541 0.34649 0.34776 0.34934 0.35586 Eigenvalues --- 0.35645 0.35736 0.35857 0.36240 0.38233 Eigenvalues --- 0.40605 0.43025 0.45480 0.45615 0.47272 Eigenvalues --- 0.49588 0.50076 0.92048 0.977401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59835756D-06 EMin= 6.41515462D-04 Quartic linear search produced a step of -0.08771. Iteration 1 RMS(Cart)= 0.00313853 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 -0.00028 -0.00017 -0.00028 -0.00045 2.63638 R2 2.62594 0.00006 -0.00000 0.00014 0.00013 2.62607 R3 2.03820 0.00014 0.00016 0.00010 0.00026 2.03845 R4 2.71129 -0.00027 -0.00027 -0.00024 -0.00051 2.71077 R5 2.63753 -0.00009 -0.00018 0.00011 -0.00007 2.63746 R6 2.66224 -0.00017 -0.00014 0.00014 0.00000 2.66224 R7 2.66520 0.00002 -0.00024 0.00031 0.00008 2.66527 R8 2.27687 -0.00011 -0.00003 -0.00012 -0.00015 2.27672 R9 2.86940 0.00010 0.00009 0.00030 0.00039 2.86979 R10 2.88413 0.00008 0.00014 0.00000 0.00014 2.88427 R11 2.06118 -0.00000 0.00002 -0.00009 -0.00007 2.06111 R12 2.06181 -0.00000 0.00000 0.00005 0.00005 2.06186 R13 2.86915 -0.00001 0.00007 -0.00024 -0.00017 2.86898 R14 2.06219 0.00001 -0.00001 0.00005 0.00004 2.06223 R15 2.06059 0.00005 0.00004 0.00010 0.00014 2.06073 R16 2.27603 -0.00009 -0.00000 -0.00010 -0.00010 2.27593 R17 2.62674 -0.00003 0.00002 -0.00010 -0.00008 2.62666 R18 2.04714 -0.00001 -0.00000 -0.00003 -0.00003 2.04711 R19 2.62713 0.00007 0.00003 0.00012 0.00015 2.62728 R20 2.04706 0.00001 0.00000 0.00003 0.00003 2.04709 R21 2.62494 -0.00003 0.00001 -0.00011 -0.00010 2.62484 R22 2.04712 -0.00000 -0.00000 -0.00002 -0.00002 2.04710 R23 2.03910 0.00005 0.00013 -0.00002 0.00011 2.03920 A1 2.08810 -0.00002 -0.00000 0.00002 0.00002 2.08812 A2 2.09957 -0.00006 -0.00018 -0.00019 -0.00036 2.09920 A3 2.09549 0.00008 0.00018 0.00016 0.00035 2.09584 A4 2.10192 -0.00032 -0.00040 -0.00043 -0.00083 2.10109 A5 2.09360 0.00016 0.00018 0.00010 0.00028 2.09388 A6 2.08692 0.00019 0.00012 0.00042 0.00055 2.08747 A7 2.17200 -0.00044 -0.00051 -0.00087 -0.00138 2.17062 A8 2.15374 0.00030 0.00018 0.00114 0.00132 2.15506 A9 1.95214 0.00023 0.00030 0.00026 0.00056 1.95271 A10 2.19230 -0.00021 -0.00034 -0.00029 -0.00063 2.19167 A11 1.89509 -0.00012 -0.00015 -0.00020 -0.00035 1.89474 A12 2.19573 0.00033 0.00049 0.00050 0.00099 2.19672 A13 1.84107 0.00001 -0.00002 -0.00003 -0.00006 1.84101 A14 1.89103 -0.00002 -0.00001 0.00029 0.00028 1.89131 A15 1.88967 0.00000 0.00011 -0.00046 -0.00035 1.88932 A16 1.98787 -0.00009 0.00035 0.00033 0.00069 1.98855 A17 1.98216 0.00010 -0.00043 -0.00028 -0.00071 1.98145 A18 1.86841 0.00000 0.00001 0.00013 0.00014 1.86855 A19 1.83955 0.00003 0.00002 0.00024 0.00026 1.83981 A20 1.98137 -0.00012 0.00050 -0.00078 -0.00028 1.98109 A21 1.98894 0.00011 -0.00059 0.00066 0.00007 1.98902 A22 1.89056 0.00001 0.00008 -0.00004 0.00004 1.89060 A23 1.89062 -0.00002 0.00004 0.00024 0.00029 1.89090 A24 1.86916 -0.00001 -0.00005 -0.00029 -0.00034 1.86882 A25 1.89491 -0.00013 -0.00012 -0.00024 -0.00036 1.89456 A26 2.18932 -0.00003 -0.00025 0.00004 -0.00021 2.18911 A27 2.19896 0.00017 0.00037 0.00020 0.00057 2.19952 A28 2.10573 -0.00006 -0.00018 -0.00007 -0.00025 2.10548 A29 2.07989 0.00003 0.00017 -0.00000 0.00017 2.08006 A30 2.09756 0.00004 0.00001 0.00007 0.00008 2.09764 A31 2.08473 0.00003 0.00017 0.00004 0.00021 2.08493 A32 2.09888 0.00002 -0.00006 0.00024 0.00018 2.09905 A33 2.09957 -0.00005 -0.00011 -0.00027 -0.00038 2.09919 A34 2.10394 -0.00004 -0.00012 0.00000 -0.00012 2.10383 A35 2.09838 -0.00001 -0.00004 -0.00019 -0.00023 2.09815 A36 2.08085 0.00005 0.00015 0.00019 0.00035 2.08120 A37 2.09007 -0.00006 -0.00007 -0.00007 -0.00014 2.08992 A38 2.09655 0.00003 -0.00011 0.00017 0.00006 2.09661 A39 2.09645 0.00003 0.00017 -0.00009 0.00009 2.09654 D1 3.12063 0.00050 -0.00128 0.00159 0.00031 3.12094 D2 0.02084 -0.00042 0.00091 -0.00093 -0.00003 0.02081 D3 -0.01358 0.00057 -0.00124 0.00195 0.00071 -0.01287 D4 -3.11337 -0.00036 0.00096 -0.00058 0.00037 -3.11300 D5 -0.00852 0.00018 -0.00022 0.00032 0.00009 -0.00842 D6 3.13716 0.00013 -0.00014 0.00062 0.00049 3.13764 D7 3.12571 0.00011 -0.00027 -0.00004 -0.00031 3.12540 D8 -0.01180 0.00006 -0.00019 0.00027 0.00008 -0.01172 D9 -0.52360 -0.00247 0.00000 0.00000 0.00000 -0.52360 D10 2.49838 -0.00141 -0.00020 0.00603 0.00583 2.50421 D11 2.57635 -0.00156 -0.00218 0.00251 0.00033 2.57668 D12 -0.68485 -0.00049 -0.00238 0.00854 0.00615 -0.67870 D13 -0.02205 0.00042 -0.00104 0.00107 0.00004 -0.02201 D14 3.13588 0.00036 -0.00085 0.00069 -0.00016 3.13573 D15 -3.12220 -0.00048 0.00116 -0.00141 -0.00026 -3.12246 D16 0.03573 -0.00054 0.00134 -0.00179 -0.00045 0.03527 D17 -0.07430 0.00066 0.00013 0.00243 0.00256 -0.07174 D18 3.07860 0.00057 -0.00004 0.00170 0.00165 3.08025 D19 -3.10835 -0.00031 0.00030 -0.00305 -0.00274 -3.11110 D20 0.04454 -0.00040 0.00013 -0.00379 -0.00365 0.04089 D21 -3.09803 -0.00051 0.00073 -0.00398 -0.00326 -3.10129 D22 0.04201 -0.00056 0.00099 -0.00379 -0.00280 0.03921 D23 -0.06265 0.00039 0.00050 0.00129 0.00179 -0.06086 D24 3.07739 0.00034 0.00077 0.00148 0.00225 3.07964 D25 -0.00820 0.00024 -0.00069 0.00464 0.00395 -0.00425 D26 2.12680 0.00013 -0.00029 0.00517 0.00488 2.13168 D27 -2.13573 0.00012 -0.00023 0.00524 0.00500 -2.13072 D28 -3.13846 0.00016 -0.00086 0.00391 0.00305 -3.13540 D29 -1.00346 0.00004 -0.00046 0.00444 0.00398 -0.99948 D30 1.01720 0.00004 -0.00040 0.00450 0.00411 1.02130 D31 -0.02723 -0.00001 0.00095 -0.00376 -0.00281 -0.03003 D32 2.03909 -0.00005 0.00135 -0.00409 -0.00274 2.03635 D33 -2.09780 -0.00007 0.00121 -0.00458 -0.00337 -2.10117 D34 -2.09871 0.00006 0.00079 -0.00428 -0.00349 -2.10220 D35 -0.03239 0.00002 0.00118 -0.00461 -0.00343 -0.03582 D36 2.11391 -0.00000 0.00105 -0.00510 -0.00405 2.10985 D37 2.03942 0.00005 0.00084 -0.00450 -0.00366 2.03576 D38 -2.17745 0.00001 0.00123 -0.00483 -0.00359 -2.18104 D39 -0.03115 -0.00001 0.00110 -0.00532 -0.00422 -0.03537 D40 0.05408 -0.00023 -0.00092 0.00169 0.00077 0.05485 D41 -3.08596 -0.00018 -0.00119 0.00150 0.00031 -3.08564 D42 -2.07214 -0.00010 -0.00157 0.00250 0.00093 -2.07120 D43 1.07102 -0.00005 -0.00184 0.00231 0.00047 1.07149 D44 2.18926 -0.00008 -0.00157 0.00273 0.00116 2.19042 D45 -0.95077 -0.00003 -0.00184 0.00254 0.00070 -0.95007 D46 -0.00261 0.00008 -0.00033 0.00016 -0.00016 -0.00277 D47 -3.14021 -0.00004 -0.00003 -0.00037 -0.00040 -3.14061 D48 3.13486 0.00013 -0.00042 -0.00014 -0.00056 3.13430 D49 -0.00274 0.00001 -0.00012 -0.00068 -0.00080 -0.00354 D50 0.00140 -0.00008 0.00020 -0.00002 0.00017 0.00157 D51 -3.13625 -0.00014 0.00030 -0.00040 -0.00010 -3.13635 D52 3.13901 0.00003 -0.00010 0.00051 0.00041 3.13942 D53 0.00136 -0.00003 0.00001 0.00013 0.00014 0.00150 D54 0.01092 -0.00017 0.00048 -0.00059 -0.00011 0.01080 D55 3.13618 -0.00011 0.00029 -0.00021 0.00008 3.13626 D56 -3.13458 -0.00011 0.00038 -0.00022 0.00016 -3.13442 D57 -0.00932 -0.00005 0.00019 0.00016 0.00035 -0.00897 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.010341 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-1.863164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166412 -0.403661 2.028433 2 6 0 0.001204 0.007769 1.385206 3 7 0 1.246547 0.045269 2.096155 4 6 0 1.365876 0.286571 3.478995 5 8 0 0.458906 0.559097 4.223747 6 6 0 2.828536 0.159939 3.867343 7 6 0 3.564385 -0.187066 2.575960 8 6 0 2.486345 -0.287138 1.511658 9 8 0 2.654303 -0.598554 0.360433 10 1 0 4.282636 0.573931 2.266278 11 1 0 4.099592 -1.136478 2.612594 12 1 0 3.146803 1.100318 4.319005 13 1 0 2.912455 -0.609221 4.636647 14 6 0 -2.368871 -0.410569 1.331876 15 6 0 -2.420713 -0.002197 0.004260 16 6 0 -1.256157 0.419453 -0.627355 17 6 0 -0.047387 0.433008 0.056771 18 1 0 0.853304 0.756910 -0.441527 19 1 0 -1.283356 0.744908 -1.660230 20 1 0 -3.361472 -0.009121 -0.532780 21 1 0 -3.270294 -0.734961 1.837558 22 1 0 -1.139027 -0.708206 3.062890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395114 0.000000 3 N 2.455299 1.434480 0.000000 4 C 2.998839 2.514759 1.408798 0.000000 5 O 2.896198 2.927587 2.326165 1.204791 0.000000 6 C 4.433830 3.765364 2.377593 1.518626 2.429300 7 C 4.767299 3.761930 2.378354 2.423478 3.593878 8 C 3.690971 2.505771 1.410401 2.335596 3.490279 9 O 4.173496 2.908044 2.325729 3.488398 4.591853 10 H 5.541153 4.407662 3.086464 3.171868 4.295674 11 H 5.348745 4.428608 3.130991 3.201394 4.327284 12 H 5.110038 4.437976 3.108884 2.130610 2.743498 13 H 4.845843 4.407712 3.107685 2.129439 2.748701 14 C 1.389657 2.407303 3.723326 4.363996 4.159266 15 C 2.414895 2.787973 4.222212 5.147371 5.139195 16 C 2.781866 2.408494 3.717667 4.873892 5.147245 17 C 2.416544 1.395683 2.446159 3.705452 4.199514 18 H 3.395126 2.150405 2.664752 3.981763 4.686092 19 H 3.865116 3.386466 4.582612 5.800012 6.139315 20 H 3.396139 3.871246 5.305477 6.207220 6.127210 21 H 2.138344 3.385110 4.591022 5.023138 4.612528 22 H 1.078702 2.151132 2.682026 2.727135 2.346707 6 7 8 9 10 6 C 0.000000 7 C 1.526289 0.000000 8 C 2.422029 1.518198 0.000000 9 O 3.592226 2.430254 1.204371 0.000000 10 H 2.202091 1.091284 2.130153 2.767388 0.000000 11 H 2.206961 1.090492 2.129790 2.729552 1.754691 12 H 1.090690 2.206793 3.200380 4.335783 2.404348 13 H 1.091090 2.202194 3.170310 4.284012 2.982598 14 C 5.810948 6.066402 4.860111 5.119699 6.788585 15 C 6.519534 6.516841 5.141270 5.122332 7.098136 16 C 6.079011 5.819512 4.368176 4.159778 6.251015 17 C 4.781837 4.446988 3.009170 2.907827 4.863216 18 H 4.777476 4.164886 2.751689 2.392492 4.373329 19 H 6.914038 6.504958 5.033551 4.625270 6.813734 20 H 7.596437 7.593644 6.201127 6.110221 8.161314 21 H 6.489731 6.896251 5.783222 6.107484 7.677483 22 H 4.140336 4.757182 3.965721 4.658825 5.627868 11 12 13 14 15 11 H 0.000000 12 H 2.970337 0.000000 13 H 2.405012 1.754519 0.000000 14 C 6.633868 6.452005 6.233248 0.000000 15 C 7.113676 7.129502 7.090146 1.389971 0.000000 16 C 6.449980 6.657034 6.793027 2.401178 1.390295 17 C 5.117905 5.367941 5.551772 2.779713 2.413471 18 H 4.842619 5.295350 5.647501 3.858805 3.390304 19 H 7.125502 7.450092 7.686947 3.386173 2.149948 20 H 8.175071 8.193186 8.151396 2.150200 1.083276 21 H 7.421397 7.120741 6.788012 1.083286 2.149351 22 H 5.275350 4.818394 4.347530 2.144181 3.390632 16 17 18 19 20 16 C 0.000000 17 C 1.389006 0.000000 18 H 2.144349 1.079100 0.000000 19 H 1.083278 2.138456 2.459817 0.000000 20 H 2.150575 3.395027 4.284794 2.481585 0.000000 21 H 3.386033 3.862964 4.942061 4.286310 2.480657 22 H 3.860472 3.395703 4.289159 4.943706 4.284486 21 22 21 H 0.000000 22 H 2.458547 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6173709 0.6170369 0.4672841 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0024725538 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000276 0.000288 -0.000696 Rot= 1.000000 -0.000131 0.000024 -0.000089 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892603052 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508111 -0.002515246 -0.000713667 2 6 -0.000605575 0.005215914 0.000803391 3 7 -0.000054118 -0.005414477 0.000398393 4 6 0.000182583 0.002716720 -0.000488683 5 8 0.000036852 -0.000000255 0.000005873 6 6 0.000008411 -0.000018787 -0.000028327 7 6 -0.000027845 0.000016424 0.000025213 8 6 -0.000007873 -0.000005831 0.000031000 9 8 0.000002780 -0.000004993 0.000001642 10 1 0.000011569 -0.000004115 -0.000006561 11 1 0.000005487 0.000000893 0.000001047 12 1 -0.000006077 0.000001811 0.000004531 13 1 0.000004392 -0.000002858 0.000001951 14 6 -0.000031223 0.000014014 -0.000056178 15 6 -0.000017752 -0.000018784 0.000041195 16 6 0.000012613 -0.000000775 0.000001473 17 6 -0.000013750 0.000024846 -0.000010826 18 1 -0.000003629 -0.000001418 0.000000569 19 1 -0.000001163 0.000000673 0.000000360 20 1 -0.000000770 0.000003909 -0.000003779 21 1 0.000004444 -0.000002776 0.000007057 22 1 -0.000007469 -0.000004888 -0.000015676 ------------------------------------------------------------------- Cartesian Forces: Max 0.005414477 RMS 0.001047774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507310 RMS 0.000358111 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 56 out of 61 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= -1.64D-06 DEPred=-1.86D-06 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.8719D+00 5.7175D-02 Trust test= 8.78D-01 RLast= 1.91D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00063 0.00591 0.00992 0.01767 0.01825 Eigenvalues --- 0.01895 0.02132 0.02209 0.02280 0.02315 Eigenvalues --- 0.02671 0.02770 0.02835 0.03530 0.03538 Eigenvalues --- 0.04751 0.04910 0.05067 0.07397 0.08546 Eigenvalues --- 0.08974 0.10283 0.12711 0.14111 0.14658 Eigenvalues --- 0.15728 0.15940 0.18307 0.19672 0.21232 Eigenvalues --- 0.21599 0.22400 0.23258 0.24774 0.25498 Eigenvalues --- 0.26507 0.27918 0.30276 0.30575 0.34501 Eigenvalues --- 0.34545 0.34647 0.34780 0.34984 0.35585 Eigenvalues --- 0.35645 0.35745 0.35874 0.36280 0.38301 Eigenvalues --- 0.40806 0.42923 0.44719 0.46078 0.47312 Eigenvalues --- 0.49624 0.50861 0.92036 0.975571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.49207087D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98666 0.01334 Iteration 1 RMS(Cart)= 0.00053046 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63638 0.00000 0.00001 -0.00002 -0.00002 2.63637 R2 2.62607 0.00003 -0.00000 0.00007 0.00006 2.62614 R3 2.03845 -0.00001 -0.00000 -0.00001 -0.00001 2.03844 R4 2.71077 0.00004 0.00001 0.00004 0.00004 2.71082 R5 2.63746 0.00001 0.00000 0.00001 0.00001 2.63747 R6 2.66224 0.00000 -0.00000 -0.00000 -0.00000 2.66224 R7 2.66527 -0.00003 -0.00000 -0.00003 -0.00004 2.66524 R8 2.27672 -0.00002 0.00000 -0.00002 -0.00002 2.27670 R9 2.86979 0.00000 -0.00001 0.00001 0.00001 2.86979 R10 2.88427 -0.00002 -0.00000 -0.00009 -0.00010 2.88417 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.06186 0.00000 -0.00000 0.00002 0.00001 2.06188 R13 2.86898 -0.00000 0.00000 -0.00003 -0.00002 2.86895 R14 2.06223 0.00001 -0.00000 0.00003 0.00002 2.06225 R15 2.06073 0.00000 -0.00000 0.00000 0.00000 2.06073 R16 2.27593 0.00000 0.00000 0.00000 0.00000 2.27593 R17 2.62666 -0.00003 0.00000 -0.00009 -0.00009 2.62658 R18 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R19 2.62728 0.00002 -0.00000 0.00004 0.00004 2.62732 R20 2.04709 0.00000 -0.00000 0.00001 0.00001 2.04710 R21 2.62484 0.00000 0.00000 0.00000 0.00000 2.62484 R22 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R23 2.03920 -0.00000 -0.00000 0.00002 0.00001 2.03922 A1 2.08812 -0.00000 -0.00000 0.00005 0.00005 2.08817 A2 2.09920 0.00001 0.00000 0.00001 0.00002 2.09922 A3 2.09584 -0.00001 -0.00000 -0.00006 -0.00006 2.09577 A4 2.10109 0.00002 0.00001 0.00004 0.00005 2.10114 A5 2.09388 0.00001 -0.00000 -0.00006 -0.00006 2.09382 A6 2.08747 0.00001 -0.00001 -0.00000 -0.00001 2.08746 A7 2.17062 0.00004 0.00002 0.00008 0.00010 2.17072 A8 2.15506 0.00000 -0.00002 -0.00014 -0.00015 2.15490 A9 1.95271 0.00004 -0.00001 -0.00005 -0.00005 1.95265 A10 2.19167 0.00005 0.00001 0.00007 0.00008 2.19176 A11 1.89474 -0.00003 0.00000 -0.00001 -0.00001 1.89474 A12 2.19672 -0.00002 -0.00001 -0.00006 -0.00007 2.19664 A13 1.84101 0.00001 0.00000 0.00001 0.00002 1.84103 A14 1.89131 -0.00000 -0.00000 -0.00003 -0.00003 1.89128 A15 1.88932 -0.00000 0.00000 -0.00002 -0.00002 1.88931 A16 1.98855 -0.00012 -0.00001 0.00014 0.00013 1.98868 A17 1.98145 0.00011 0.00001 -0.00009 -0.00008 1.98137 A18 1.86855 0.00000 -0.00000 -0.00002 -0.00002 1.86853 A19 1.83981 0.00001 -0.00000 -0.00003 -0.00003 1.83978 A20 1.98109 -0.00011 0.00000 0.00008 0.00009 1.98117 A21 1.98902 0.00011 -0.00000 -0.00000 -0.00001 1.98901 A22 1.89060 -0.00000 -0.00000 0.00001 0.00001 1.89061 A23 1.89090 -0.00001 -0.00000 0.00003 0.00002 1.89092 A24 1.86882 -0.00000 0.00000 -0.00009 -0.00008 1.86874 A25 1.89456 -0.00001 0.00000 0.00002 0.00003 1.89458 A26 2.18911 0.00001 0.00000 -0.00005 -0.00005 2.18906 A27 2.19952 0.00000 -0.00001 0.00003 0.00002 2.19955 A28 2.10548 0.00000 0.00000 -0.00001 -0.00001 2.10547 A29 2.08006 -0.00001 -0.00000 -0.00006 -0.00007 2.07999 A30 2.09764 0.00001 -0.00000 0.00008 0.00007 2.09771 A31 2.08493 -0.00000 -0.00000 -0.00002 -0.00002 2.08491 A32 2.09905 0.00000 -0.00000 0.00004 0.00004 2.09909 A33 2.09919 -0.00000 0.00001 -0.00002 -0.00002 2.09917 A34 2.10383 0.00001 0.00000 0.00002 0.00002 2.10385 A35 2.09815 -0.00001 0.00000 -0.00001 -0.00001 2.09814 A36 2.08120 -0.00000 -0.00000 -0.00001 -0.00001 2.08119 A37 2.08992 -0.00001 0.00000 0.00001 0.00001 2.08993 A38 2.09661 0.00001 -0.00000 -0.00001 -0.00001 2.09660 A39 2.09654 0.00000 -0.00000 0.00000 -0.00000 2.09654 D1 3.12094 0.00049 -0.00000 -0.00032 -0.00033 3.12061 D2 0.02081 -0.00044 0.00000 0.00019 0.00019 0.02100 D3 -0.01287 0.00055 -0.00001 -0.00045 -0.00046 -0.01333 D4 -3.11300 -0.00038 -0.00000 0.00006 0.00006 -3.11294 D5 -0.00842 0.00017 -0.00000 -0.00007 -0.00007 -0.00850 D6 3.13764 0.00012 -0.00001 -0.00005 -0.00006 3.13758 D7 3.12540 0.00012 0.00000 0.00006 0.00006 3.12546 D8 -0.01172 0.00006 -0.00000 0.00008 0.00008 -0.01165 D9 -0.52360 -0.00251 -0.00000 0.00000 -0.00000 -0.52360 D10 2.50421 -0.00148 -0.00008 -0.00121 -0.00129 2.50292 D11 2.57668 -0.00158 -0.00000 -0.00052 -0.00052 2.57616 D12 -0.67870 -0.00055 -0.00008 -0.00172 -0.00180 -0.68050 D13 -0.02201 0.00044 -0.00000 -0.00023 -0.00023 -0.02224 D14 3.13573 0.00038 0.00000 -0.00015 -0.00015 3.13558 D15 -3.12246 -0.00049 0.00000 0.00028 0.00028 -3.12218 D16 0.03527 -0.00055 0.00001 0.00036 0.00036 0.03564 D17 -0.07174 0.00058 -0.00003 -0.00076 -0.00080 -0.07253 D18 3.08025 0.00053 -0.00002 -0.00078 -0.00080 3.07945 D19 -3.11110 -0.00034 0.00004 0.00033 0.00037 -3.11073 D20 0.04089 -0.00039 0.00005 0.00031 0.00036 0.04125 D21 -3.10129 -0.00052 0.00004 0.00037 0.00041 -3.10087 D22 0.03921 -0.00058 0.00004 0.00043 0.00047 0.03968 D23 -0.06086 0.00039 -0.00002 -0.00070 -0.00072 -0.06158 D24 3.07964 0.00033 -0.00003 -0.00063 -0.00066 3.07897 D25 -0.00425 0.00023 -0.00005 0.00019 0.00014 -0.00411 D26 2.13168 0.00010 -0.00007 0.00035 0.00028 2.13196 D27 -2.13072 0.00009 -0.00007 0.00030 0.00023 -2.13049 D28 -3.13540 0.00017 -0.00004 0.00017 0.00013 -3.13527 D29 -0.99948 0.00004 -0.00005 0.00033 0.00028 -0.99920 D30 1.02130 0.00004 -0.00005 0.00028 0.00023 1.02153 D31 -0.03003 -0.00000 0.00004 -0.00057 -0.00054 -0.03057 D32 2.03635 -0.00006 0.00004 -0.00054 -0.00050 2.03585 D33 -2.10117 -0.00006 0.00004 -0.00059 -0.00054 -2.10171 D34 -2.10220 0.00006 0.00005 -0.00063 -0.00058 -2.10278 D35 -0.03582 0.00000 0.00005 -0.00059 -0.00054 -0.03636 D36 2.10985 -0.00000 0.00005 -0.00064 -0.00059 2.10926 D37 2.03576 0.00006 0.00005 -0.00064 -0.00059 2.03517 D38 -2.18104 0.00001 0.00005 -0.00060 -0.00055 -2.18159 D39 -0.03537 -0.00000 0.00006 -0.00065 -0.00060 -0.03597 D40 0.05485 -0.00023 -0.00001 0.00078 0.00077 0.05561 D41 -3.08564 -0.00017 -0.00000 0.00071 0.00071 -3.08493 D42 -2.07120 -0.00010 -0.00001 0.00069 0.00068 -2.07053 D43 1.07149 -0.00004 -0.00001 0.00063 0.00062 1.07211 D44 2.19042 -0.00009 -0.00002 0.00077 0.00076 2.19118 D45 -0.95007 -0.00003 -0.00001 0.00071 0.00070 -0.94937 D46 -0.00277 0.00009 0.00000 -0.00001 -0.00001 -0.00278 D47 -3.14061 -0.00003 0.00001 0.00005 0.00006 -3.14056 D48 3.13430 0.00015 0.00001 -0.00003 -0.00002 3.13428 D49 -0.00354 0.00003 0.00001 0.00003 0.00004 -0.00349 D50 0.00157 -0.00009 -0.00000 -0.00003 -0.00004 0.00154 D51 -3.13635 -0.00014 0.00000 0.00006 0.00006 -3.13629 D52 3.13942 0.00003 -0.00001 -0.00010 -0.00010 3.13932 D53 0.00150 -0.00003 -0.00000 -0.00000 -0.00000 0.00149 D54 0.01080 -0.00017 0.00000 0.00016 0.00016 0.01096 D55 3.13626 -0.00011 -0.00000 0.00008 0.00007 3.13633 D56 -3.13442 -0.00012 -0.00000 0.00006 0.00006 -3.13436 D57 -0.00897 -0.00006 -0.00000 -0.00002 -0.00002 -0.00900 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-7.145775D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166210 -0.403977 2.028221 2 6 0 0.001304 0.007818 1.385064 3 7 0 1.246630 0.045830 2.096060 4 6 0 1.365965 0.287271 3.478874 5 8 0 0.459133 0.560294 4.223593 6 6 0 2.828547 0.160049 3.867335 7 6 0 3.564350 -0.187246 2.576063 8 6 0 2.486259 -0.287647 1.511861 9 8 0 2.654032 -0.600018 0.360866 10 1 0 4.282609 0.573645 2.266097 11 1 0 4.099613 -1.136619 2.612941 12 1 0 3.147090 1.100264 4.319146 13 1 0 2.912092 -0.609217 4.636584 14 6 0 -2.368741 -0.411007 1.331723 15 6 0 -2.420760 -0.002316 0.004261 16 6 0 -1.256313 0.419798 -0.627293 17 6 0 -0.047514 0.433525 0.056781 18 1 0 0.853059 0.757855 -0.441466 19 1 0 -1.283651 0.745570 -1.660063 20 1 0 -3.361538 -0.009268 -0.532748 21 1 0 -3.270015 -0.735756 1.837443 22 1 0 -1.138742 -0.708847 3.062572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 N 2.455346 1.434503 0.000000 4 C 2.999021 2.514843 1.408797 0.000000 5 O 2.896759 2.927812 2.326203 1.204779 0.000000 6 C 4.433796 3.765388 2.377587 1.518629 2.429247 7 C 4.767107 3.761892 2.378351 2.423454 3.593821 8 C 3.690623 2.505670 1.410382 2.335537 3.490235 9 O 4.172860 2.907819 2.325682 3.488319 4.591793 10 H 5.540935 4.407488 3.086206 3.171695 4.295456 11 H 5.348603 4.428720 3.131272 3.201583 4.327449 12 H 5.110346 4.438271 3.108969 2.130591 2.743321 13 H 4.845434 4.407471 3.107589 2.129434 2.748695 14 C 1.389691 2.407358 3.723416 4.364159 4.159713 15 C 2.414879 2.788030 4.222285 5.147434 5.139365 16 C 2.781812 2.408507 3.717691 4.873860 5.147192 17 C 2.416499 1.395687 2.446176 3.705406 4.199414 18 H 3.395093 2.150408 2.664755 3.981657 4.685828 19 H 3.865060 3.386471 4.582622 5.799929 6.139139 20 H 3.396149 3.871305 5.305553 6.207281 6.127374 21 H 2.138333 3.385126 4.591061 5.023265 4.613025 22 H 1.078695 2.151127 2.682104 2.727475 2.347742 6 7 8 9 10 6 C 0.000000 7 C 1.526238 0.000000 8 C 2.421952 1.518186 0.000000 9 O 3.592141 2.430259 1.204372 0.000000 10 H 2.202117 1.091298 2.130157 2.767607 0.000000 11 H 2.206912 1.090493 2.129798 2.729374 1.754648 12 H 1.090691 2.206836 3.200601 4.336132 2.404526 13 H 1.091097 2.202100 3.169958 4.283508 2.982731 14 C 5.810959 6.066303 4.859907 5.119233 6.788450 15 C 6.519580 6.516894 5.141314 5.122297 7.098083 16 C 6.079081 5.819689 4.368444 4.160202 6.251002 17 C 4.781928 4.447213 3.009544 2.908442 4.863196 18 H 4.777624 4.165309 2.752436 2.393964 4.373402 19 H 6.914126 6.505231 5.033971 4.626026 6.813776 20 H 7.596484 7.593703 6.201182 6.110207 8.161269 21 H 6.489637 6.896012 5.782863 6.106803 7.677266 22 H 4.140291 4.756873 3.965192 4.657918 5.627629 11 12 13 14 15 11 H 0.000000 12 H 2.970199 0.000000 13 H 2.404889 1.754512 0.000000 14 C 6.633826 6.452366 6.232864 0.000000 15 C 7.113868 7.129857 7.089855 1.389924 0.000000 16 C 6.450387 6.657345 6.792854 2.401141 1.390316 17 C 5.118395 5.368220 5.551682 2.779713 2.413506 18 H 4.843403 5.295588 5.647574 3.858813 3.390343 19 H 7.126060 7.450384 7.686837 3.386130 2.149959 20 H 8.175272 8.193545 8.151097 2.150185 1.083279 21 H 7.421153 7.121029 6.787463 1.083286 2.149355 22 H 5.274990 4.818736 4.347033 2.144166 3.390578 16 17 18 19 20 16 C 0.000000 17 C 1.389007 0.000000 18 H 2.144356 1.079108 0.000000 19 H 1.083277 2.138448 2.459809 0.000000 20 H 2.150584 3.395050 4.284815 2.481579 0.000000 21 H 3.386034 3.862963 4.942069 4.286318 2.480720 22 H 3.860410 3.395670 4.289146 4.943644 4.284456 21 22 21 H 0.000000 22 H 2.458453 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6174147 0.6169755 0.4673080 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9973740445 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.81D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000022 -0.000539 -0.000001 Rot= 1.000000 0.000110 0.000001 0.000060 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892603123 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508940 -0.002527065 -0.000725623 2 6 -0.000630751 0.005277000 0.000822015 3 7 -0.000069891 -0.005471363 0.000404540 4 6 0.000190017 0.002722879 -0.000481470 5 8 0.000007169 -0.000002172 -0.000004380 6 6 0.000003669 -0.000003555 -0.000007926 7 6 -0.000005760 0.000001434 0.000008267 8 6 0.000005961 0.000000827 -0.000002616 9 8 -0.000003758 0.000001224 -0.000000418 10 1 0.000001838 0.000000000 -0.000000787 11 1 0.000002210 0.000000284 -0.000001814 12 1 -0.000000409 0.000000354 0.000000888 13 1 -0.000000282 0.000000019 0.000000991 14 6 -0.000009509 0.000002112 -0.000012474 15 6 -0.000006098 -0.000004911 0.000011207 16 6 0.000014251 0.000003485 0.000000756 17 6 -0.000006982 0.000000997 -0.000010481 18 1 0.000001332 -0.000000167 0.000000564 19 1 -0.000001774 0.000000014 -0.000000585 20 1 0.000001222 0.000001499 -0.000002130 21 1 0.000001591 -0.000001047 0.000002205 22 1 -0.000002986 -0.000001846 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.005471363 RMS 0.001058010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002510491 RMS 0.000358390 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 56 out of 61 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= -7.14D-08 DEPred=-7.15D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 3.88D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00062 0.00601 0.01013 0.01755 0.01825 Eigenvalues --- 0.01914 0.02128 0.02206 0.02281 0.02316 Eigenvalues --- 0.02671 0.02770 0.02835 0.03531 0.03547 Eigenvalues --- 0.04751 0.04898 0.05061 0.07371 0.08546 Eigenvalues --- 0.08972 0.10294 0.12610 0.13990 0.14650 Eigenvalues --- 0.15649 0.15937 0.18323 0.19692 0.21231 Eigenvalues --- 0.21620 0.22448 0.23278 0.24772 0.25559 Eigenvalues --- 0.26486 0.28048 0.30362 0.30582 0.34503 Eigenvalues --- 0.34551 0.34636 0.34780 0.35054 0.35586 Eigenvalues --- 0.35645 0.35740 0.35857 0.36331 0.38044 Eigenvalues --- 0.39892 0.42837 0.45019 0.45944 0.47297 Eigenvalues --- 0.49637 0.50713 0.92027 0.971631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.72975868D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01084 -0.00104 -0.00981 Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00001 -0.00000 -0.00002 -0.00002 2.63634 R2 2.62614 0.00001 0.00000 0.00002 0.00002 2.62616 R3 2.03844 -0.00000 0.00000 -0.00000 0.00000 2.03844 R4 2.71082 -0.00000 -0.00000 -0.00000 -0.00001 2.71081 R5 2.63747 -0.00000 -0.00000 0.00002 0.00002 2.63749 R6 2.66224 -0.00001 0.00000 0.00001 0.00001 2.66225 R7 2.66524 -0.00002 0.00000 0.00001 0.00001 2.66524 R8 2.27670 -0.00001 -0.00000 -0.00001 -0.00001 2.27669 R9 2.86979 0.00001 0.00000 -0.00000 0.00000 2.86980 R10 2.88417 0.00002 0.00000 -0.00002 -0.00002 2.88416 R11 2.06111 0.00000 -0.00000 0.00000 0.00000 2.06111 R12 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R13 2.86895 0.00000 -0.00000 0.00000 0.00000 2.86896 R14 2.06225 0.00000 0.00000 0.00000 0.00000 2.06226 R15 2.06073 0.00000 0.00000 0.00000 0.00000 2.06074 R16 2.27593 -0.00000 -0.00000 0.00000 -0.00000 2.27593 R17 2.62658 0.00000 -0.00000 -0.00002 -0.00002 2.62656 R18 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R19 2.62732 0.00001 0.00000 0.00002 0.00002 2.62733 R20 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R21 2.62484 -0.00001 -0.00000 -0.00002 -0.00002 2.62482 R22 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R23 2.03922 0.00000 0.00000 -0.00000 0.00000 2.03922 A1 2.08817 -0.00002 0.00000 -0.00000 -0.00000 2.08817 A2 2.09922 0.00001 -0.00000 0.00003 0.00002 2.09924 A3 2.09577 0.00001 0.00000 -0.00003 -0.00002 2.09575 A4 2.10114 0.00001 -0.00001 0.00002 0.00001 2.10115 A5 2.09382 0.00003 0.00000 -0.00000 -0.00000 2.09382 A6 2.08746 -0.00001 0.00001 -0.00002 -0.00001 2.08745 A7 2.17072 0.00002 -0.00001 0.00003 0.00002 2.17073 A8 2.15490 0.00000 0.00001 -0.00002 -0.00001 2.15489 A9 1.95265 0.00007 0.00000 -0.00001 -0.00000 1.95265 A10 2.19176 0.00002 -0.00001 0.00001 0.00000 2.19176 A11 1.89474 -0.00004 -0.00000 -0.00000 -0.00001 1.89473 A12 2.19664 0.00002 0.00001 -0.00001 0.00000 2.19665 A13 1.84103 0.00001 -0.00000 0.00001 0.00001 1.84104 A14 1.89128 0.00000 0.00000 -0.00001 -0.00001 1.89127 A15 1.88931 -0.00001 -0.00000 -0.00000 -0.00000 1.88930 A16 1.98868 -0.00012 0.00001 -0.00001 0.00000 1.98868 A17 1.98137 0.00012 -0.00001 0.00001 0.00000 1.98138 A18 1.86853 0.00000 0.00000 -0.00001 -0.00001 1.86852 A19 1.83978 0.00001 0.00000 -0.00000 0.00000 1.83978 A20 1.98117 -0.00012 -0.00000 0.00000 0.00000 1.98118 A21 1.98901 0.00012 0.00000 0.00002 0.00002 1.98903 A22 1.89061 -0.00000 0.00000 -0.00000 -0.00000 1.89061 A23 1.89092 -0.00001 0.00000 -0.00000 0.00000 1.89093 A24 1.86874 0.00000 -0.00000 -0.00002 -0.00002 1.86872 A25 1.89458 -0.00003 -0.00000 0.00000 -0.00000 1.89458 A26 2.18906 0.00001 -0.00000 -0.00001 -0.00001 2.18904 A27 2.19955 0.00002 0.00001 0.00001 0.00001 2.19956 A28 2.10547 -0.00000 -0.00000 0.00000 0.00000 2.10548 A29 2.07999 -0.00000 0.00000 -0.00003 -0.00002 2.07997 A30 2.09771 0.00000 0.00000 0.00002 0.00002 2.09774 A31 2.08491 0.00001 0.00000 -0.00000 -0.00000 2.08491 A32 2.09909 -0.00000 0.00000 0.00002 0.00002 2.09911 A33 2.09917 -0.00001 -0.00000 -0.00001 -0.00002 2.09915 A34 2.10385 -0.00000 -0.00000 0.00000 0.00000 2.10385 A35 2.09814 -0.00000 -0.00000 -0.00001 -0.00001 2.09813 A36 2.08119 0.00000 0.00000 0.00001 0.00001 2.08120 A37 2.08993 -0.00001 -0.00000 0.00000 0.00000 2.08994 A38 2.09660 0.00001 0.00000 -0.00001 -0.00001 2.09659 A39 2.09654 0.00001 0.00000 0.00000 0.00000 2.09654 D1 3.12061 0.00050 -0.00000 -0.00001 -0.00001 3.12060 D2 0.02100 -0.00044 0.00000 -0.00002 -0.00002 0.02098 D3 -0.01333 0.00056 0.00000 -0.00002 -0.00002 -0.01335 D4 -3.11294 -0.00038 0.00000 -0.00003 -0.00002 -3.11296 D5 -0.00850 0.00018 0.00000 0.00001 0.00001 -0.00849 D6 3.13758 0.00012 0.00000 0.00000 0.00001 3.13759 D7 3.12546 0.00012 -0.00000 0.00001 0.00001 3.12547 D8 -0.01165 0.00006 0.00000 0.00001 0.00001 -0.01164 D9 -0.52360 -0.00251 0.00000 0.00000 -0.00000 -0.52360 D10 2.50292 -0.00147 0.00004 0.00001 0.00005 2.50298 D11 2.57616 -0.00157 -0.00000 0.00001 0.00001 2.57617 D12 -0.68050 -0.00053 0.00004 0.00002 0.00006 -0.68044 D13 -0.02224 0.00044 -0.00000 0.00002 0.00002 -0.02222 D14 3.13558 0.00038 -0.00000 0.00003 0.00002 3.13560 D15 -3.12218 -0.00049 0.00000 0.00001 0.00001 -3.12217 D16 0.03564 -0.00055 -0.00000 0.00002 0.00002 0.03565 D17 -0.07253 0.00059 0.00002 -0.00000 0.00001 -0.07252 D18 3.07945 0.00054 0.00001 0.00000 0.00001 3.07946 D19 -3.11073 -0.00034 -0.00002 -0.00001 -0.00003 -3.11076 D20 0.04125 -0.00040 -0.00003 -0.00001 -0.00004 0.04122 D21 -3.10087 -0.00053 -0.00003 -0.00001 -0.00003 -3.10091 D22 0.03968 -0.00058 -0.00002 -0.00002 -0.00004 0.03964 D23 -0.06158 0.00040 0.00001 0.00000 0.00001 -0.06157 D24 3.07897 0.00034 0.00001 -0.00001 0.00001 3.07898 D25 -0.00411 0.00023 0.00004 0.00001 0.00005 -0.00406 D26 2.13196 0.00009 0.00005 -0.00000 0.00005 2.13201 D27 -2.13049 0.00009 0.00005 -0.00001 0.00004 -2.13045 D28 -3.13527 0.00018 0.00003 0.00001 0.00004 -3.13523 D29 -0.99920 0.00004 0.00004 0.00001 0.00005 -0.99916 D30 1.02153 0.00004 0.00004 -0.00001 0.00003 1.02156 D31 -0.03057 -0.00000 -0.00003 -0.00000 -0.00004 -0.03061 D32 2.03585 -0.00006 -0.00003 -0.00000 -0.00004 2.03581 D33 -2.10171 -0.00006 -0.00004 -0.00001 -0.00005 -2.10176 D34 -2.10278 0.00006 -0.00004 0.00000 -0.00004 -2.10282 D35 -0.03636 0.00000 -0.00004 0.00000 -0.00004 -0.03639 D36 2.10926 -0.00000 -0.00005 -0.00000 -0.00005 2.10922 D37 2.03517 0.00006 -0.00004 0.00001 -0.00003 2.03514 D38 -2.18159 0.00000 -0.00004 0.00001 -0.00003 -2.18163 D39 -0.03597 -0.00000 -0.00005 0.00000 -0.00004 -0.03601 D40 0.05561 -0.00023 0.00002 -0.00000 0.00002 0.05563 D41 -3.08493 -0.00017 0.00001 0.00001 0.00002 -3.08491 D42 -2.07053 -0.00010 0.00002 -0.00000 0.00001 -2.07051 D43 1.07211 -0.00004 0.00001 0.00001 0.00002 1.07213 D44 2.19118 -0.00009 0.00002 0.00002 0.00004 2.19122 D45 -0.94937 -0.00003 0.00001 0.00003 0.00004 -0.94933 D46 -0.00278 0.00009 -0.00000 0.00001 0.00001 -0.00277 D47 -3.14056 -0.00003 -0.00000 0.00001 0.00001 -3.14055 D48 3.13428 0.00015 -0.00001 0.00001 0.00001 3.13429 D49 -0.00349 0.00003 -0.00001 0.00001 0.00001 -0.00349 D50 0.00154 -0.00009 0.00000 -0.00001 -0.00001 0.00153 D51 -3.13629 -0.00015 -0.00000 -0.00002 -0.00002 -3.13630 D52 3.13932 0.00003 0.00000 -0.00001 -0.00001 3.13931 D53 0.00149 -0.00003 0.00000 -0.00002 -0.00002 0.00148 D54 0.01096 -0.00017 0.00000 -0.00001 -0.00001 0.01096 D55 3.13633 -0.00012 0.00000 -0.00001 -0.00001 3.13632 D56 -3.13436 -0.00012 0.00000 0.00000 0.00000 -3.13436 D57 -0.00900 -0.00006 0.00000 -0.00000 -0.00000 -0.00900 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-3.719205D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0787 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4345 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3957 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4104 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2048 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5186 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5262 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0911 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5182 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0913 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0905 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3899 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3903 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.389 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0791 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.6433 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2765 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.0788 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3864 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.9673 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.6029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.3728 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4669 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.8788 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.5784 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.5603 -DE/DX = 0.0 ! ! A12 A(5,4,6) 125.8584 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4832 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3622 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.2492 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.9429 -DE/DX = -0.0001 ! ! A17 A(7,6,13) 113.5243 -DE/DX = 0.0001 ! ! A18 A(12,6,13) 107.0589 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4117 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.513 -DE/DX = -0.0001 ! ! A21 A(6,7,11) 113.9619 -DE/DX = 0.0001 ! ! A22 A(8,7,10) 108.3239 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.342 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0708 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.5515 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.4238 -DE/DX = 0.0 ! ! A27 A(7,8,9) 126.0247 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.6348 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.1747 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.19 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.4567 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.2692 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.2737 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.5417 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2146 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.2434 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.7444 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.1262 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.1229 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.7978 -DE/DX = 0.0005 ! ! D2 D(14,1,2,17) 1.2034 -DE/DX = -0.0004 ! ! D3 D(22,1,2,3) -0.7638 -DE/DX = 0.0006 ! ! D4 D(22,1,2,17) -178.3583 -DE/DX = -0.0004 ! ! D5 D(2,1,14,15) -0.4868 -DE/DX = 0.0002 ! ! D6 D(2,1,14,21) 179.7703 -DE/DX = 0.0001 ! ! D7 D(22,1,14,15) 179.0757 -DE/DX = 0.0001 ! ! D8 D(22,1,14,21) -0.6672 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -30.0001 -DE/DX = -0.0025 ! ! D10 D(1,2,3,8) 143.407 -DE/DX = -0.0015 ! ! D11 D(17,2,3,4) 147.6032 -DE/DX = -0.0016 ! ! D12 D(17,2,3,8) -38.9897 -DE/DX = -0.0005 ! ! D13 D(1,2,17,16) -1.2744 -DE/DX = 0.0004 ! ! D14 D(1,2,17,18) 179.6552 -DE/DX = 0.0004 ! ! D15 D(3,2,17,16) -178.8878 -DE/DX = -0.0005 ! ! D16 D(3,2,17,18) 2.0418 -DE/DX = -0.0006 ! ! D17 D(2,3,4,5) -4.1559 -DE/DX = 0.0006 ! ! D18 D(2,3,4,6) 176.4395 -DE/DX = 0.0005 ! ! D19 D(8,3,4,5) -178.2317 -DE/DX = -0.0003 ! ! D20 D(8,3,4,6) 2.3637 -DE/DX = -0.0004 ! ! D21 D(2,3,8,7) -177.667 -DE/DX = -0.0005 ! ! D22 D(2,3,8,9) 2.2736 -DE/DX = -0.0006 ! ! D23 D(4,3,8,7) -3.5283 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 176.4122 -DE/DX = 0.0003 ! ! D25 D(3,4,6,7) -0.2353 -DE/DX = 0.0002 ! ! D26 D(3,4,6,12) 122.1523 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -122.0681 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -179.6378 -DE/DX = 0.0002 ! ! D29 D(5,4,6,12) -57.2502 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 58.5294 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -1.7516 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 116.6456 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -120.4192 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -120.4804 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -2.0832 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 120.852 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 116.6067 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -124.9962 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -2.061 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 3.1865 -DE/DX = -0.0002 ! ! D41 D(6,7,8,9) -176.7536 -DE/DX = -0.0002 ! ! D42 D(10,7,8,3) -118.6325 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 61.4274 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 125.5453 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -54.3949 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1591 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.9406 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.5812 -DE/DX = 0.0001 ! ! D49 D(21,14,15,20) -0.2002 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0881 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.696 -DE/DX = -0.0001 ! ! D52 D(20,15,16,17) 179.8695 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0855 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.6281 -DE/DX = -0.0002 ! ! D55 D(15,16,17,18) 179.6984 -DE/DX = -0.0001 ! ! D56 D(19,16,17,2) -179.5858 -DE/DX = -0.0001 ! ! D57 D(19,16,17,18) -0.5154 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01588980 RMS(Int)= 0.00735915 Iteration 2 RMS(Cart)= 0.00019225 RMS(Int)= 0.00735856 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00735856 Iteration 1 RMS(Cart)= 0.00931840 RMS(Int)= 0.00432325 Iteration 2 RMS(Cart)= 0.00547046 RMS(Int)= 0.00481815 Iteration 3 RMS(Cart)= 0.00321211 RMS(Int)= 0.00548621 Iteration 4 RMS(Cart)= 0.00188627 RMS(Int)= 0.00596668 Iteration 5 RMS(Cart)= 0.00110776 RMS(Int)= 0.00627193 Iteration 6 RMS(Cart)= 0.00065058 RMS(Int)= 0.00645794 Iteration 7 RMS(Cart)= 0.00038209 RMS(Int)= 0.00656931 Iteration 8 RMS(Cart)= 0.00022441 RMS(Int)= 0.00663540 Iteration 9 RMS(Cart)= 0.00013180 RMS(Int)= 0.00667445 Iteration 10 RMS(Cart)= 0.00007741 RMS(Int)= 0.00669746 Iteration 11 RMS(Cart)= 0.00004546 RMS(Int)= 0.00671101 Iteration 12 RMS(Cart)= 0.00002670 RMS(Int)= 0.00671897 Iteration 13 RMS(Cart)= 0.00001568 RMS(Int)= 0.00672365 Iteration 14 RMS(Cart)= 0.00000921 RMS(Int)= 0.00672640 Iteration 15 RMS(Cart)= 0.00000541 RMS(Int)= 0.00672801 Iteration 16 RMS(Cart)= 0.00000318 RMS(Int)= 0.00672896 Iteration 17 RMS(Cart)= 0.00000187 RMS(Int)= 0.00672952 Iteration 18 RMS(Cart)= 0.00000110 RMS(Int)= 0.00672985 Iteration 19 RMS(Cart)= 0.00000064 RMS(Int)= 0.00673004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167778 -0.368907 2.036882 2 6 0 0.006239 -0.003706 1.376988 3 7 0 1.249884 0.057834 2.089308 4 6 0 1.360324 0.250322 3.481042 5 8 0 0.445672 0.480451 4.230779 6 6 0 2.823097 0.137231 3.872404 7 6 0 3.569355 -0.161804 2.575649 8 6 0 2.496556 -0.250860 1.505237 9 8 0 2.673231 -0.535424 0.348345 10 1 0 4.278909 0.615315 2.286471 11 1 0 4.116851 -1.104772 2.592684 12 1 0 3.122029 1.067795 4.356588 13 1 0 2.917730 -0.655420 4.616287 14 6 0 -2.372950 -0.375499 1.344940 15 6 0 -2.423335 -0.003829 0.006779 16 6 0 -1.255103 0.384774 -0.638753 17 6 0 -0.043790 0.397473 0.040862 18 1 0 0.858781 0.700006 -0.467434 19 1 0 -1.281630 0.687085 -1.678681 20 1 0 -3.366275 -0.009079 -0.526448 21 1 0 -3.277914 -0.668490 1.863411 22 1 0 -1.142681 -0.640497 3.080577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395402 0.000000 3 N 2.455594 1.434518 0.000000 4 C 2.976633 2.514979 1.409316 0.000000 5 O 2.852685 2.927735 2.326211 1.204846 0.000000 6 C 4.421809 3.765854 2.379229 1.518439 2.428658 7 C 4.772169 3.762657 2.380067 2.422685 3.592958 8 C 3.704582 2.505836 1.410894 2.333669 3.488484 9 O 4.199076 2.907521 2.325688 3.486389 4.589914 10 H 5.540523 4.412036 3.086204 3.174643 4.300259 11 H 5.364487 4.425766 3.134413 3.197484 4.321325 12 H 5.084053 4.442329 3.108940 2.130363 2.742934 13 H 4.840124 4.403927 3.110637 2.129475 2.747706 14 C 1.389700 2.408277 3.723813 4.346484 4.123754 15 C 2.414751 2.789318 4.222945 5.143070 5.129123 16 C 2.781129 2.409379 3.718086 4.881726 5.158888 17 C 2.415529 1.395951 2.446442 3.718605 4.219225 18 H 3.394276 2.150333 2.665010 4.005524 4.721447 19 H 3.864387 3.387168 4.582822 5.813210 6.160193 20 H 3.396104 3.872588 5.306183 6.202258 6.115699 21 H 2.138345 3.385883 4.591245 4.997420 4.559561 22 H 1.078745 2.151217 2.682284 2.686814 2.258839 6 7 8 9 10 6 C 0.000000 7 C 1.525745 0.000000 8 C 2.420893 1.518094 0.000000 9 O 3.590810 2.429714 1.204405 0.000000 10 H 2.205252 1.091332 2.130110 2.767442 0.000000 11 H 2.203192 1.090518 2.130038 2.728599 1.754630 12 H 1.090754 2.209923 3.203166 4.340247 2.414227 13 H 1.091153 2.198290 3.165389 4.276624 2.982553 14 C 5.800851 6.072174 4.873738 5.146137 6.790834 15 C 6.518282 6.521992 5.148954 5.135586 7.106364 16 C 6.086339 5.822931 4.367570 4.153665 6.263815 17 C 4.792439 4.448905 3.003013 2.889126 4.876058 18 H 4.796816 4.165367 2.734572 2.341797 4.391861 19 H 6.925724 6.507840 5.029091 4.609152 6.829874 20 H 7.594710 7.599295 6.209588 6.125188 8.170142 21 H 6.473606 6.902834 5.800622 6.142415 7.676765 22 H 4.118161 4.763128 3.984665 4.694392 5.621504 11 12 13 14 15 11 H 0.000000 12 H 2.970030 0.000000 13 H 2.394740 1.754609 0.000000 14 C 6.648776 6.430235 6.226665 0.000000 15 C 7.118498 7.128834 7.085133 1.389731 0.000000 16 C 6.443510 6.676768 6.790433 2.400549 1.390140 17 C 5.106806 5.394185 5.551009 2.779045 2.413387 18 H 4.820432 5.341231 5.649838 3.858173 3.390065 19 H 7.113291 7.480750 7.685282 3.385609 2.149797 20 H 8.180874 8.191568 8.145808 2.150128 1.083279 21 H 7.443436 7.084483 6.779713 1.083335 2.149224 22 H 5.302478 4.768042 4.341148 2.143880 3.390229 16 17 18 19 20 16 C 0.000000 17 C 1.388999 0.000000 18 H 2.144114 1.079132 0.000000 19 H 1.083303 2.138446 2.459399 0.000000 20 H 2.150530 3.395001 4.284551 2.481538 0.000000 21 H 3.385551 3.862320 4.941444 4.285924 2.480737 22 H 3.859693 3.394821 4.288494 4.942905 4.284120 21 22 21 H 0.000000 22 H 2.457946 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6185409 0.6196774 0.4653711 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.2885131376 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.79D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.002888 0.025540 -0.003000 Rot= 0.999981 -0.005301 0.000174 -0.003245 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.891804988 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091370 -0.004248423 -0.000368967 2 6 -0.001470437 0.009100557 0.001650662 3 7 0.000402075 -0.008052887 0.000822583 4 6 0.000194022 0.003257225 -0.000771010 5 8 0.000799354 0.000352068 0.001028384 6 6 -0.000059726 -0.000110711 0.000088104 7 6 -0.000037795 -0.000097994 -0.000057960 8 6 0.000032314 0.000437528 -0.000265012 9 8 0.000496628 -0.000248968 0.000062314 10 1 -0.000101948 0.000137372 0.000259380 11 1 0.000054880 0.000031432 -0.000327430 12 1 0.000197566 0.000005821 -0.000229719 13 1 -0.000233598 0.000175181 0.000189795 14 6 0.000200088 -0.000089628 -0.000383937 15 6 -0.000363531 0.000131207 -0.000028758 16 6 0.000114092 -0.000142936 0.000155215 17 6 0.000425266 -0.000542958 -0.001122640 18 1 -0.000345096 -0.000111211 0.000055847 19 1 0.000046863 0.000031384 0.000023787 20 1 -0.000022094 -0.000010913 -0.000033006 21 1 0.000063142 0.000000821 0.000032080 22 1 -0.000300697 -0.000003969 -0.000779711 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100557 RMS 0.001690735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767403 RMS 0.000731663 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00604 0.01019 0.01758 0.01825 Eigenvalues --- 0.01917 0.02128 0.02207 0.02281 0.02316 Eigenvalues --- 0.02672 0.02770 0.02835 0.03532 0.03549 Eigenvalues --- 0.04757 0.04892 0.05066 0.07370 0.08545 Eigenvalues --- 0.08967 0.10294 0.12611 0.13986 0.14648 Eigenvalues --- 0.15649 0.15936 0.18268 0.19657 0.21217 Eigenvalues --- 0.21617 0.22440 0.23247 0.24767 0.25559 Eigenvalues --- 0.26479 0.28034 0.30328 0.30565 0.34503 Eigenvalues --- 0.34548 0.34636 0.34780 0.35046 0.35586 Eigenvalues --- 0.35645 0.35739 0.35854 0.36332 0.38038 Eigenvalues --- 0.39887 0.42832 0.44992 0.45944 0.47293 Eigenvalues --- 0.49628 0.50719 0.92026 0.971621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44608039D-04 EMin= 6.19077984D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01614241 RMS(Int)= 0.00010340 Iteration 2 RMS(Cart)= 0.00018545 RMS(Int)= 0.00001783 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001783 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000261 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 0.00087 0.00000 0.00177 0.00178 2.63871 R2 2.62615 0.00016 0.00000 0.00002 0.00002 2.62618 R3 2.03853 -0.00076 0.00000 -0.00169 -0.00169 2.03684 R4 2.71085 0.00173 0.00000 0.00350 0.00350 2.71434 R5 2.63796 0.00084 0.00000 0.00197 0.00198 2.63995 R6 2.66322 0.00116 0.00000 0.00165 0.00165 2.66487 R7 2.66620 0.00068 0.00000 0.00294 0.00295 2.66915 R8 2.27683 0.00010 0.00000 0.00030 0.00030 2.27713 R9 2.86943 -0.00010 0.00000 -0.00073 -0.00074 2.86870 R10 2.88324 -0.00030 0.00000 -0.00130 -0.00131 2.88193 R11 2.06123 -0.00004 0.00000 -0.00025 -0.00025 2.06098 R12 2.06198 -0.00002 0.00000 0.00001 0.00001 2.06199 R13 2.86878 -0.00029 0.00000 -0.00108 -0.00109 2.86770 R14 2.06232 -0.00004 0.00000 0.00015 0.00015 2.06247 R15 2.06078 -0.00000 0.00000 -0.00034 -0.00034 2.06044 R16 2.27599 0.00007 0.00000 -0.00004 -0.00004 2.27596 R17 2.62621 -0.00011 0.00000 -0.00026 -0.00026 2.62595 R18 2.04721 -0.00004 0.00000 -0.00001 -0.00001 2.04720 R19 2.62698 -0.00007 0.00000 -0.00032 -0.00033 2.62665 R20 2.04710 0.00004 0.00000 -0.00001 -0.00001 2.04709 R21 2.62483 -0.00008 0.00000 -0.00005 -0.00005 2.62477 R22 2.04715 -0.00002 0.00000 0.00002 0.00002 2.04717 R23 2.03926 -0.00035 0.00000 -0.00147 -0.00147 2.03780 A1 2.08910 -0.00001 0.00000 0.00024 0.00026 2.08936 A2 2.09886 0.00032 0.00000 0.00145 0.00144 2.10030 A3 2.09522 -0.00031 0.00000 -0.00169 -0.00170 2.09352 A4 2.10111 0.00195 0.00000 0.00432 0.00421 2.10532 A5 2.09174 -0.00063 0.00000 -0.00198 -0.00204 2.08970 A6 2.08750 -0.00119 0.00000 -0.00058 -0.00068 2.08682 A7 2.17021 0.00225 0.00000 0.00495 0.00494 2.17515 A8 2.15446 -0.00145 0.00000 -0.00084 -0.00085 2.15361 A9 1.94921 -0.00060 0.00000 -0.00291 -0.00293 1.94629 A10 2.19088 0.00150 0.00000 0.00392 0.00393 2.19481 A11 1.89636 -0.00000 0.00000 0.00138 0.00137 1.89773 A12 2.19587 -0.00150 0.00000 -0.00532 -0.00532 2.19055 A13 1.84078 0.00024 0.00000 0.00012 0.00010 1.84088 A14 1.89113 0.00010 0.00000 0.00027 0.00028 1.89141 A15 1.88953 -0.00029 0.00000 -0.00147 -0.00147 1.88806 A16 1.99373 -0.00051 0.00000 -0.00344 -0.00344 1.99029 A17 1.97646 0.00043 0.00000 0.00437 0.00438 1.98084 A18 1.86853 0.00003 0.00000 0.00005 0.00005 1.86858 A19 1.83914 0.00013 0.00000 0.00008 0.00005 1.83919 A20 1.98630 -0.00046 0.00000 -0.00578 -0.00577 1.98053 A21 1.98423 0.00042 0.00000 0.00649 0.00649 1.99072 A22 1.89062 0.00010 0.00000 -0.00102 -0.00102 1.88960 A23 1.89133 -0.00022 0.00000 -0.00040 -0.00041 1.89093 A24 1.86864 0.00003 0.00000 0.00050 0.00050 1.86914 A25 1.89620 0.00028 0.00000 0.00093 0.00092 1.89712 A26 2.18824 0.00045 0.00000 0.00338 0.00338 2.19162 A27 2.19874 -0.00074 0.00000 -0.00431 -0.00430 2.19444 A28 2.10552 0.00039 0.00000 0.00187 0.00187 2.10739 A29 2.07993 -0.00026 0.00000 -0.00170 -0.00170 2.07823 A30 2.09772 -0.00013 0.00000 -0.00017 -0.00017 2.09755 A31 2.08452 -0.00020 0.00000 -0.00190 -0.00191 2.08261 A32 2.09929 0.00011 0.00000 0.00076 0.00076 2.10005 A33 2.09934 0.00009 0.00000 0.00116 0.00117 2.10051 A34 2.10391 0.00021 0.00000 0.00142 0.00142 2.10533 A35 2.09810 -0.00005 0.00000 0.00031 0.00031 2.09841 A36 2.08116 -0.00016 0.00000 -0.00172 -0.00172 2.07944 A37 2.09087 0.00027 0.00000 0.00072 0.00073 2.09160 A38 2.09605 -0.00001 0.00000 0.00146 0.00145 2.09750 A39 2.09612 -0.00025 0.00000 -0.00214 -0.00215 2.09397 D1 3.09972 0.00099 0.00000 0.01521 0.01522 3.11494 D2 0.03927 -0.00087 0.00000 -0.00993 -0.00992 0.02936 D3 -0.03664 0.00101 0.00000 0.01487 0.01488 -0.02176 D4 -3.09709 -0.00085 0.00000 -0.01027 -0.01026 -3.10735 D5 -0.01581 0.00027 0.00000 0.00259 0.00259 -0.01322 D6 3.13267 0.00020 0.00000 0.00186 0.00186 3.13453 D7 3.12056 0.00025 0.00000 0.00293 0.00295 3.12350 D8 -0.01415 0.00018 0.00000 0.00221 0.00221 -0.01194 D9 -0.41888 -0.00377 0.00000 0.00000 -0.00000 -0.41888 D10 2.56431 -0.00214 0.00000 0.00993 0.00994 2.57424 D11 2.64176 -0.00188 0.00000 0.02501 0.02504 2.66680 D12 -0.65824 -0.00026 0.00000 0.03494 0.03497 -0.62326 D13 -0.04050 0.00092 0.00000 0.01135 0.01133 -0.02917 D14 3.11979 0.00082 0.00000 0.00892 0.00890 3.12869 D15 -3.10159 -0.00108 0.00000 -0.01382 -0.01377 -3.11536 D16 0.05871 -0.00118 0.00000 -0.01624 -0.01621 0.04250 D17 -0.09715 0.00059 0.00000 0.00285 0.00285 -0.09429 D18 3.05713 0.00068 0.00000 0.00402 0.00403 3.06116 D19 -3.09661 -0.00076 0.00000 -0.00613 -0.00613 -3.10274 D20 0.05767 -0.00068 0.00000 -0.00496 -0.00496 0.05271 D21 -3.07900 -0.00100 0.00000 -0.01285 -0.01282 -3.09183 D22 0.06395 -0.00107 0.00000 -0.01552 -0.01551 0.04845 D23 -0.07803 0.00069 0.00000 -0.00341 -0.00341 -0.08145 D24 3.06492 0.00062 0.00000 -0.00608 -0.00610 3.05883 D25 -0.01370 0.00036 0.00000 0.01100 0.01100 -0.00271 D26 2.12813 -0.00006 0.00000 0.00713 0.00713 2.13526 D27 -2.13428 -0.00012 0.00000 0.00655 0.00656 -2.12772 D28 3.14062 0.00042 0.00000 0.01209 0.01209 -3.13048 D29 -1.00073 0.00000 0.00000 0.00822 0.00822 -0.99251 D30 1.02004 -0.00006 0.00000 0.00764 0.00765 1.02769 D31 -0.03058 0.00002 0.00000 -0.01259 -0.01259 -0.04317 D32 2.03826 -0.00002 0.00000 -0.01698 -0.01698 2.02128 D33 -2.09915 -0.00002 0.00000 -0.01573 -0.01573 -2.11488 D34 -2.10528 0.00003 0.00000 -0.01106 -0.01106 -2.11635 D35 -0.03644 -0.00001 0.00000 -0.01545 -0.01545 -0.05189 D36 2.10933 -0.00001 0.00000 -0.01420 -0.01420 2.09513 D37 2.03259 0.00006 0.00000 -0.01192 -0.01192 2.02066 D38 -2.18176 0.00002 0.00000 -0.01631 -0.01631 -2.19807 D39 -0.03598 0.00002 0.00000 -0.01506 -0.01506 -0.05104 D40 0.06528 -0.00039 0.00000 0.01025 0.01026 0.07554 D41 -3.07769 -0.00032 0.00000 0.01295 0.01296 -3.06473 D42 -2.06655 0.00002 0.00000 0.01757 0.01758 -2.04897 D43 1.07367 0.00009 0.00000 0.02027 0.02027 1.09394 D44 2.19505 0.00006 0.00000 0.01774 0.01774 2.21279 D45 -0.94792 0.00013 0.00000 0.02044 0.02044 -0.92748 D46 -0.00649 0.00026 0.00000 0.00326 0.00326 -0.00323 D47 -3.13933 -0.00003 0.00000 -0.00014 -0.00014 -3.13947 D48 3.12815 0.00033 0.00000 0.00399 0.00399 3.13214 D49 -0.00470 0.00004 0.00000 0.00059 0.00060 -0.00410 D50 0.00527 -0.00021 0.00000 -0.00182 -0.00182 0.00345 D51 -3.13019 -0.00032 0.00000 -0.00314 -0.00314 -3.13332 D52 3.13812 0.00008 0.00000 0.00158 0.00157 3.13969 D53 0.00266 -0.00003 0.00000 0.00026 0.00026 0.00292 D54 0.01823 -0.00037 0.00000 -0.00545 -0.00545 0.01278 D55 3.14112 -0.00027 0.00000 -0.00299 -0.00298 3.13814 D56 -3.12944 -0.00026 0.00000 -0.00414 -0.00414 -3.13358 D57 -0.00655 -0.00015 0.00000 -0.00167 -0.00167 -0.00822 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.048021 0.001800 NO RMS Displacement 0.016125 0.001200 NO Predicted change in Energy=-7.270752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179696 -0.353606 2.040920 2 6 0 -0.000595 0.008272 1.386287 3 7 0 1.245798 0.058844 2.098399 4 6 0 1.365918 0.242640 3.491390 5 8 0 0.459846 0.471558 4.252091 6 6 0 2.830094 0.124128 3.874299 7 6 0 3.570617 -0.152735 2.570167 8 6 0 2.492174 -0.242918 1.506355 9 8 0 2.667798 -0.526139 0.348995 10 1 0 4.264599 0.640726 2.287350 11 1 0 4.133470 -1.086559 2.568194 12 1 0 3.131866 1.048087 4.368964 13 1 0 2.926271 -0.677910 4.607857 14 6 0 -2.380280 -0.365509 1.341093 15 6 0 -2.424122 -0.006003 -0.000473 16 6 0 -1.250849 0.372402 -0.642534 17 6 0 -0.042902 0.389232 0.042900 18 1 0 0.861545 0.681522 -0.466407 19 1 0 -1.269411 0.662852 -1.686022 20 1 0 -3.364061 -0.015828 -0.538900 21 1 0 -3.287779 -0.654301 1.857475 22 1 0 -1.163096 -0.618754 3.085517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396345 0.000000 3 N 2.460983 1.436369 0.000000 4 C 2.989903 2.520664 1.410189 0.000000 5 O 2.873720 2.939298 2.329472 1.205005 0.000000 6 C 4.434853 3.770468 2.380772 1.518049 2.425182 7 C 4.783923 3.765773 2.381620 2.421914 3.591031 8 C 3.712228 2.508269 1.412455 2.333363 3.489971 9 O 4.206612 2.912368 2.329100 3.487200 4.593976 10 H 5.539834 4.404973 3.080170 3.163943 4.285437 11 H 5.389338 4.436897 3.141863 3.205995 4.331138 12 H 5.096479 4.448583 3.113088 2.130130 2.736007 13 H 4.853174 4.406348 3.108725 2.128053 2.744285 14 C 1.389713 2.409285 3.728542 4.362067 4.152217 15 C 2.415928 2.792273 4.228213 5.159393 5.160391 16 C 2.780841 2.410776 3.720790 4.894245 5.185910 17 C 2.415821 1.397000 2.448465 3.728049 4.239908 18 H 3.394825 2.151516 2.667135 4.013872 4.740218 19 H 3.864108 3.387838 4.583988 5.824700 6.187738 20 H 3.397207 3.875542 5.311471 6.219546 6.149260 21 H 2.137308 3.386237 4.595643 5.013091 4.587639 22 H 1.077851 2.152197 2.690039 2.702341 2.276755 6 7 8 9 10 6 C 0.000000 7 C 1.525054 0.000000 8 C 2.419932 1.517520 0.000000 9 O 3.588448 2.426544 1.204384 0.000000 10 H 2.200701 1.091411 2.128913 2.769219 0.000000 11 H 2.206913 1.090337 2.129104 2.717924 1.754874 12 H 1.090623 2.206841 3.204751 4.342085 2.404609 13 H 1.091156 2.200721 3.161799 4.269397 2.985745 14 C 5.814196 6.080219 4.876797 5.147149 6.786923 15 C 6.529745 6.524309 5.147488 5.130333 7.098689 16 C 6.092414 5.817538 4.359652 4.140809 6.251110 17 C 4.796249 4.442783 2.994650 2.877411 4.863679 18 H 4.798708 4.154014 2.721274 2.320749 4.377855 19 H 6.929165 6.496629 5.016095 4.588747 6.812741 20 H 7.606804 7.600973 6.207264 6.118177 8.161813 21 H 6.488597 6.913544 5.805203 6.144984 7.674653 22 H 4.137585 4.784432 3.999501 4.708809 5.628786 11 12 13 14 15 11 H 0.000000 12 H 2.966934 0.000000 13 H 2.405109 1.754538 0.000000 14 C 6.667430 6.445930 6.239296 0.000000 15 C 7.125143 7.146474 7.093297 1.389591 0.000000 16 C 6.436477 6.691775 6.791030 2.398938 1.389965 17 C 5.098740 5.406300 5.549199 2.778178 2.414187 18 H 4.800042 5.354394 5.644404 3.856521 3.389011 19 H 7.095767 7.495498 7.682076 3.384520 2.149837 20 H 8.186175 8.210732 8.154491 2.150459 1.083275 21 H 7.467724 7.100531 6.795555 1.083331 2.148991 22 H 5.342291 4.782498 4.363936 2.142122 3.389540 16 17 18 19 20 16 C 0.000000 17 C 1.388970 0.000000 18 H 2.142144 1.078355 0.000000 19 H 1.083315 2.137372 2.455358 0.000000 20 H 2.151076 3.395977 4.283374 2.482751 0.000000 21 H 3.384265 3.861460 4.939811 4.285449 2.481146 22 H 3.858556 3.395348 4.290227 4.941801 4.283009 21 22 21 H 0.000000 22 H 2.454308 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6172815 0.6185008 0.4638057 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8069782538 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.79D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.001839 0.005336 0.005621 Rot= 1.000000 -0.000646 -0.000202 -0.000092 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.891874080 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759048 -0.003247546 -0.000750935 2 6 -0.000850958 0.006942132 0.000918524 3 7 0.000126312 -0.007215636 0.000300389 4 6 -0.000033712 0.003595408 -0.000341781 5 8 -0.000018287 -0.000059655 -0.000132792 6 6 0.000059582 -0.000025387 -0.000074952 7 6 -0.000053423 0.000023021 0.000065313 8 6 0.000037494 -0.000006205 -0.000015092 9 8 -0.000008532 -0.000000460 0.000017186 10 1 0.000018024 0.000001134 0.000001650 11 1 0.000022509 -0.000003106 -0.000011742 12 1 -0.000010455 0.000003869 0.000008220 13 1 -0.000000015 -0.000005948 -0.000002584 14 6 -0.000079492 0.000012474 -0.000081483 15 6 -0.000035501 -0.000037367 0.000090931 16 6 0.000084876 0.000029725 -0.000005110 17 6 -0.000057969 0.000000520 -0.000056171 18 1 -0.000005657 -0.000000468 -0.000003860 19 1 -0.000009495 -0.000002593 -0.000004536 20 1 0.000009692 0.000007160 -0.000017232 21 1 0.000012634 0.000001374 0.000022657 22 1 0.000033325 -0.000012447 0.000073398 ------------------------------------------------------------------- Cartesian Forces: Max 0.007215636 RMS 0.001385821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003188140 RMS 0.000459587 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 57 out of 61 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= -6.91D-05 DEPred=-7.27D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 1.8719D+00 2.7408D-01 Trust test= 9.50D-01 RLast= 9.14D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00603 0.00998 0.01751 0.01824 Eigenvalues --- 0.01883 0.02127 0.02206 0.02282 0.02316 Eigenvalues --- 0.02672 0.02770 0.02834 0.03534 0.03548 Eigenvalues --- 0.04749 0.04898 0.05061 0.07370 0.08547 Eigenvalues --- 0.08965 0.10276 0.12607 0.13985 0.14656 Eigenvalues --- 0.15650 0.15937 0.18312 0.19679 0.21224 Eigenvalues --- 0.21631 0.22443 0.23343 0.24813 0.25605 Eigenvalues --- 0.26645 0.28006 0.30454 0.30785 0.34504 Eigenvalues --- 0.34549 0.34637 0.34783 0.35050 0.35586 Eigenvalues --- 0.35645 0.35739 0.35866 0.36359 0.38077 Eigenvalues --- 0.39919 0.42926 0.45374 0.46810 0.47472 Eigenvalues --- 0.49568 0.52270 0.92028 0.971841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33547934D-06 EMin= 6.21145776D-04 Quartic linear search produced a step of -0.03886. Iteration 1 RMS(Cart)= 0.00236499 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63871 -0.00014 -0.00007 -0.00006 -0.00013 2.63858 R2 2.62618 0.00005 -0.00000 0.00012 0.00012 2.62629 R3 2.03684 0.00007 0.00007 0.00002 0.00009 2.03693 R4 2.71434 -0.00010 -0.00014 0.00004 -0.00010 2.71425 R5 2.63995 0.00001 -0.00008 0.00013 0.00005 2.64000 R6 2.66487 -0.00010 -0.00006 0.00022 0.00015 2.66502 R7 2.66915 -0.00003 -0.00011 0.00000 -0.00011 2.66904 R8 2.27713 -0.00008 -0.00001 -0.00011 -0.00013 2.27700 R9 2.86870 0.00004 0.00003 0.00013 0.00016 2.86886 R10 2.88193 0.00002 0.00005 -0.00021 -0.00016 2.88178 R11 2.06098 0.00000 0.00001 -0.00006 -0.00005 2.06093 R12 2.06199 0.00000 -0.00000 0.00006 0.00006 2.06205 R13 2.86770 0.00004 0.00004 -0.00005 -0.00001 2.86768 R14 2.06247 0.00001 -0.00001 0.00009 0.00008 2.06255 R15 2.06044 0.00001 0.00001 0.00000 0.00001 2.06045 R16 2.27596 -0.00002 0.00000 -0.00002 -0.00002 2.27594 R17 2.62595 -0.00002 0.00001 -0.00012 -0.00011 2.62584 R18 2.04720 -0.00000 0.00000 -0.00001 -0.00001 2.04719 R19 2.62665 0.00009 0.00001 0.00014 0.00015 2.62681 R20 2.04709 0.00000 0.00000 0.00001 0.00001 2.04711 R21 2.62477 -0.00004 0.00000 -0.00006 -0.00006 2.62471 R22 2.04717 0.00000 -0.00000 0.00000 -0.00000 2.04717 R23 2.03780 -0.00000 0.00006 -0.00005 0.00000 2.03780 A1 2.08936 -0.00003 -0.00001 0.00004 0.00003 2.08939 A2 2.10030 -0.00002 -0.00006 -0.00009 -0.00015 2.10015 A3 2.09352 0.00005 0.00007 0.00005 0.00012 2.09364 A4 2.10532 -0.00034 -0.00016 -0.00062 -0.00078 2.10454 A5 2.08970 0.00013 0.00008 0.00006 0.00014 2.08984 A6 2.08682 0.00026 0.00003 0.00064 0.00067 2.08749 A7 2.17515 -0.00035 -0.00019 -0.00081 -0.00100 2.17415 A8 2.15361 0.00031 0.00003 0.00099 0.00103 2.15464 A9 1.94629 0.00019 0.00011 0.00006 0.00018 1.94646 A10 2.19481 -0.00008 -0.00015 0.00001 -0.00015 2.19466 A11 1.89773 -0.00009 -0.00005 -0.00013 -0.00018 1.89755 A12 2.19055 0.00017 0.00021 0.00013 0.00033 2.19089 A13 1.84088 0.00002 -0.00000 -0.00002 -0.00002 1.84086 A14 1.89141 -0.00001 -0.00001 0.00020 0.00019 1.89160 A15 1.88806 -0.00001 0.00006 -0.00035 -0.00029 1.88777 A16 1.99029 -0.00015 0.00013 0.00024 0.00037 1.99067 A17 1.98084 0.00015 -0.00017 -0.00015 -0.00032 1.98052 A18 1.86858 0.00000 -0.00000 0.00005 0.00005 1.86863 A19 1.83919 0.00003 -0.00000 0.00008 0.00008 1.83927 A20 1.98053 -0.00016 0.00022 -0.00060 -0.00038 1.98015 A21 1.99072 0.00015 -0.00025 0.00067 0.00042 1.99114 A22 1.88960 0.00000 0.00004 -0.00021 -0.00017 1.88943 A23 1.89093 -0.00002 0.00002 0.00025 0.00027 1.89120 A24 1.86914 -0.00001 -0.00002 -0.00019 -0.00021 1.86893 A25 1.89712 -0.00011 -0.00004 -0.00014 -0.00017 1.89695 A26 2.19162 0.00005 -0.00013 0.00017 0.00004 2.19166 A27 2.19444 0.00006 0.00017 -0.00003 0.00013 2.19457 A28 2.10739 -0.00003 -0.00007 -0.00004 -0.00012 2.10728 A29 2.07823 -0.00001 0.00007 -0.00019 -0.00012 2.07811 A30 2.09755 0.00004 0.00001 0.00023 0.00024 2.09779 A31 2.08261 0.00003 0.00007 -0.00000 0.00007 2.08268 A32 2.10005 0.00001 -0.00003 0.00020 0.00017 2.10022 A33 2.10051 -0.00003 -0.00005 -0.00020 -0.00024 2.10027 A34 2.10533 -0.00001 -0.00006 0.00010 0.00004 2.10537 A35 2.09841 -0.00001 -0.00001 -0.00010 -0.00012 2.09829 A36 2.07944 0.00001 0.00007 0.00001 0.00007 2.07951 A37 2.09160 -0.00007 -0.00003 -0.00012 -0.00015 2.09145 A38 2.09750 0.00005 -0.00006 0.00017 0.00012 2.09762 A39 2.09397 0.00003 0.00008 -0.00005 0.00003 2.09400 D1 3.11494 0.00064 -0.00059 0.00063 0.00004 3.11498 D2 0.02936 -0.00056 0.00039 -0.00101 -0.00062 0.02873 D3 -0.02176 0.00071 -0.00058 0.00070 0.00012 -0.02164 D4 -3.10735 -0.00048 0.00040 -0.00094 -0.00054 -3.10789 D5 -0.01322 0.00023 -0.00010 0.00042 0.00032 -0.01291 D6 3.13453 0.00016 -0.00007 0.00041 0.00034 3.13486 D7 3.12350 0.00015 -0.00011 0.00034 0.00023 3.12373 D8 -0.01194 0.00008 -0.00009 0.00034 0.00025 -0.01169 D9 -0.41888 -0.00319 0.00000 0.00000 0.00000 -0.41888 D10 2.57424 -0.00185 -0.00039 0.00229 0.00190 2.57615 D11 2.66680 -0.00200 -0.00097 0.00162 0.00065 2.66744 D12 -0.62326 -0.00066 -0.00136 0.00390 0.00254 -0.62072 D13 -0.02917 0.00056 -0.00044 0.00098 0.00054 -0.02863 D14 3.12869 0.00048 -0.00035 0.00088 0.00054 3.12923 D15 -3.11536 -0.00061 0.00054 -0.00060 -0.00007 -3.11542 D16 0.04250 -0.00069 0.00063 -0.00070 -0.00007 0.04243 D17 -0.09429 0.00080 -0.00011 0.00067 0.00056 -0.09373 D18 3.06116 0.00072 -0.00016 0.00010 -0.00006 3.06110 D19 -3.10274 -0.00042 0.00024 -0.00146 -0.00122 -3.10397 D20 0.05271 -0.00050 0.00019 -0.00203 -0.00184 0.05087 D21 -3.09183 -0.00064 0.00050 -0.00245 -0.00196 -3.09379 D22 0.04845 -0.00072 0.00060 -0.00233 -0.00173 0.04672 D23 -0.08145 0.00049 0.00013 -0.00051 -0.00038 -0.08183 D24 3.05883 0.00042 0.00024 -0.00039 -0.00015 3.05868 D25 -0.00271 0.00030 -0.00043 0.00368 0.00326 0.00055 D26 2.13526 0.00013 -0.00028 0.00407 0.00379 2.13905 D27 -2.12772 0.00012 -0.00025 0.00405 0.00380 -2.12393 D28 -3.13048 0.00022 -0.00047 0.00311 0.00264 -3.12784 D29 -0.99251 0.00005 -0.00032 0.00349 0.00317 -0.98934 D30 1.02769 0.00004 -0.00030 0.00348 0.00318 1.03087 D31 -0.04317 -0.00001 0.00049 -0.00384 -0.00335 -0.04652 D32 2.02128 -0.00007 0.00066 -0.00437 -0.00371 2.01757 D33 -2.11488 -0.00009 0.00061 -0.00458 -0.00396 -2.11884 D34 -2.11635 0.00007 0.00043 -0.00421 -0.00378 -2.12013 D35 -0.05189 0.00001 0.00060 -0.00474 -0.00414 -0.05604 D36 2.09513 -0.00000 0.00055 -0.00495 -0.00440 2.09073 D37 2.02066 0.00007 0.00046 -0.00436 -0.00389 2.01677 D38 -2.19807 0.00001 0.00063 -0.00489 -0.00426 -2.20232 D39 -0.05104 -0.00001 0.00059 -0.00510 -0.00451 -0.05555 D40 0.07554 -0.00029 -0.00040 0.00280 0.00240 0.07794 D41 -3.06473 -0.00021 -0.00050 0.00267 0.00217 -3.06256 D42 -2.04897 -0.00012 -0.00068 0.00357 0.00289 -2.04609 D43 1.09394 -0.00005 -0.00079 0.00344 0.00266 1.09660 D44 2.21279 -0.00011 -0.00069 0.00377 0.00308 2.21587 D45 -0.92748 -0.00003 -0.00079 0.00364 0.00285 -0.92463 D46 -0.00323 0.00011 -0.00013 0.00021 0.00009 -0.00314 D47 -3.13947 -0.00004 0.00001 -0.00009 -0.00008 -3.13956 D48 3.13214 0.00018 -0.00016 0.00022 0.00006 3.13221 D49 -0.00410 0.00004 -0.00002 -0.00008 -0.00011 -0.00421 D50 0.00345 -0.00012 0.00007 -0.00025 -0.00018 0.00328 D51 -3.13332 -0.00019 0.00012 -0.00037 -0.00025 -3.13357 D52 3.13969 0.00003 -0.00006 0.00006 -0.00000 3.13969 D53 0.00292 -0.00004 -0.00001 -0.00007 -0.00008 0.00284 D54 0.01278 -0.00022 0.00021 -0.00035 -0.00014 0.01264 D55 3.13814 -0.00014 0.00012 -0.00025 -0.00014 3.13801 D56 -3.13358 -0.00015 0.00016 -0.00023 -0.00007 -3.13364 D57 -0.00822 -0.00007 0.00006 -0.00013 -0.00007 -0.00828 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008381 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-7.413396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178897 -0.352444 2.041086 2 6 0 -0.000080 0.008137 1.385376 3 7 0 1.246335 0.057802 2.097410 4 6 0 1.365273 0.242131 3.490514 5 8 0 0.458524 0.471584 4.250141 6 6 0 2.829118 0.122446 3.874657 7 6 0 3.570915 -0.150933 2.570610 8 6 0 2.493263 -0.242972 1.506166 9 8 0 2.669816 -0.526486 0.349028 10 1 0 4.262472 0.645161 2.289091 11 1 0 4.136988 -1.082815 2.567654 12 1 0 3.130494 1.044719 4.372639 13 1 0 2.924221 -0.682028 4.605732 14 6 0 -2.380097 -0.363840 1.342185 15 6 0 -2.424506 -0.005423 0.000406 16 6 0 -1.251275 0.371273 -0.642913 17 6 0 -0.042820 0.387674 0.041570 18 1 0 0.861549 0.678493 -0.468718 19 1 0 -1.270431 0.660617 -1.686697 20 1 0 -3.364723 -0.014822 -0.537556 21 1 0 -3.287382 -0.651359 1.859644 22 1 0 -1.161554 -0.616916 3.085890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396275 0.000000 3 N 2.460330 1.436318 0.000000 4 C 2.987836 2.520029 1.410270 0.000000 5 O 2.870557 2.938023 2.329402 1.204939 0.000000 6 C 4.433023 3.770139 2.380754 1.518134 2.425408 7 C 4.783484 3.765911 2.381420 2.421896 3.591007 8 C 3.712531 2.508865 1.412397 2.333522 3.490008 9 O 4.207843 2.913448 2.329062 3.487339 4.593978 10 H 5.537619 4.403617 3.078768 3.162216 4.283208 11 H 5.391600 4.438838 3.142931 3.207734 4.333361 12 H 5.095003 4.449577 3.114599 2.130328 2.735492 13 H 4.849909 4.404379 3.107142 2.127933 2.745347 14 C 1.389774 2.409298 3.728157 4.360082 4.148724 15 C 2.415851 2.792162 4.228061 5.157961 5.157484 16 C 2.780801 2.410667 3.720980 4.893692 5.184154 17 C 2.415886 1.397029 2.448921 3.728152 4.239157 18 H 3.394903 2.151614 2.668020 4.014930 4.740556 19 H 3.864069 3.387795 4.584426 5.824566 6.186361 20 H 3.397236 3.875438 5.311325 6.218057 6.146206 21 H 2.137283 3.386181 4.595001 5.010516 4.583371 22 H 1.077897 2.152083 2.688915 2.699359 2.272656 6 7 8 9 10 6 C 0.000000 7 C 1.524972 0.000000 8 C 2.419934 1.517514 0.000000 9 O 3.588391 2.426612 1.204374 0.000000 10 H 2.200399 1.091453 2.128814 2.770045 0.000000 11 H 2.207133 1.090345 2.129302 2.717425 1.754778 12 H 1.090596 2.207003 3.206381 4.344001 2.404619 13 H 1.091189 2.200454 3.160033 4.267135 2.986498 14 C 5.812556 6.080206 4.877616 5.149217 6.785163 15 C 6.528915 6.524738 5.148611 5.132754 7.097676 16 C 6.092615 5.818329 4.360894 4.143051 6.250845 17 C 4.796971 4.443560 2.995743 2.878996 4.863454 18 H 4.800565 4.155253 2.722453 2.321748 4.378686 19 H 6.929977 6.497839 5.017593 4.591180 6.813232 20 H 7.605928 7.601467 6.208450 6.120743 8.160858 21 H 6.486188 6.913186 5.805824 6.147013 7.672398 22 H 4.134522 4.783192 3.999132 4.709351 5.625636 11 12 13 14 15 11 H 0.000000 12 H 2.966041 0.000000 13 H 2.405243 1.754575 0.000000 14 C 6.670165 6.444711 6.236007 0.000000 15 C 7.127745 7.146834 7.090536 1.389534 0.000000 16 C 6.438594 6.693967 6.789145 2.399009 1.390047 17 C 5.100415 5.409232 5.547898 2.778351 2.414259 18 H 4.801069 5.359194 5.644083 3.856695 3.389097 19 H 7.097833 7.498748 7.680655 3.384523 2.149841 20 H 8.188932 8.210998 8.151650 2.150518 1.083282 21 H 7.470523 7.097955 6.791610 1.083327 2.149082 22 H 5.344173 4.778957 4.359785 2.142289 3.389569 16 17 18 19 20 16 C 0.000000 17 C 1.388938 0.000000 18 H 2.142138 1.078357 0.000000 19 H 1.083315 2.137389 2.455429 0.000000 20 H 2.151007 3.395943 4.283317 2.482499 0.000000 21 H 3.384420 3.861627 4.939980 4.285546 2.481477 22 H 3.858567 3.395386 4.290252 4.941814 4.283203 21 22 21 H 0.000000 22 H 2.454386 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6172459 0.6186117 0.4637943 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.8235541896 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.79D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000410 -0.000479 -0.000542 Rot= 1.000000 0.000062 0.000029 0.000039 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.891874782 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618343 -0.003266979 -0.000766344 2 6 -0.000785339 0.006812121 0.000883725 3 7 0.000073457 -0.007072692 0.000369697 4 6 0.000131366 0.003513685 -0.000460410 5 8 0.000012293 -0.000003957 -0.000002928 6 6 -0.000012149 -0.000007120 -0.000027007 7 6 0.000016380 -0.000000708 0.000026806 8 6 -0.000016667 0.000004625 0.000008980 9 8 -0.000023614 0.000007313 -0.000019651 10 1 0.000002129 0.000002613 -0.000004294 11 1 -0.000000738 0.000001827 -0.000000069 12 1 -0.000001492 0.000003403 0.000008052 13 1 0.000004639 -0.000001209 0.000001248 14 6 -0.000018326 0.000009280 -0.000030375 15 6 -0.000013456 -0.000013143 0.000015022 16 6 0.000030020 0.000014308 0.000014265 17 6 -0.000023261 0.000005366 -0.000017678 18 1 0.000013171 -0.000002915 0.000003663 19 1 -0.000002364 -0.000001868 -0.000003755 20 1 0.000002890 0.000004849 -0.000000141 21 1 0.000001229 -0.000004747 0.000003698 22 1 -0.000008512 -0.000004053 -0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.007072692 RMS 0.001360670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003201549 RMS 0.000456798 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 57 out of 61 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= -7.02D-07 DEPred=-7.41D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.69D-02 DXMaxT set to 1.11D+00 ITU= 0 1 0 Eigenvalues --- 0.00060 0.00592 0.00974 0.01761 0.01827 Eigenvalues --- 0.01912 0.02132 0.02211 0.02280 0.02315 Eigenvalues --- 0.02668 0.02772 0.02834 0.03535 0.03548 Eigenvalues --- 0.04745 0.04908 0.05059 0.07369 0.08547 Eigenvalues --- 0.08956 0.10288 0.12607 0.13947 0.14634 Eigenvalues --- 0.15626 0.15935 0.18380 0.19611 0.21220 Eigenvalues --- 0.21628 0.22449 0.23448 0.24580 0.25648 Eigenvalues --- 0.26397 0.28118 0.30546 0.30815 0.34503 Eigenvalues --- 0.34556 0.34629 0.34771 0.35041 0.35586 Eigenvalues --- 0.35646 0.35737 0.35914 0.36331 0.38579 Eigenvalues --- 0.39920 0.42815 0.45671 0.47052 0.48490 Eigenvalues --- 0.49941 0.55404 0.92016 0.970871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.79831078D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99869 0.00131 Iteration 1 RMS(Cart)= 0.00027909 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 -0.00003 0.00000 -0.00007 -0.00007 2.63851 R2 2.62629 0.00002 -0.00000 0.00006 0.00006 2.62636 R3 2.03693 -0.00000 -0.00000 0.00000 0.00000 2.03694 R4 2.71425 -0.00001 0.00000 -0.00002 -0.00002 2.71423 R5 2.64000 -0.00001 -0.00000 0.00002 0.00002 2.64003 R6 2.66502 -0.00002 -0.00000 -0.00001 -0.00001 2.66502 R7 2.66904 -0.00006 0.00000 -0.00006 -0.00006 2.66899 R8 2.27700 -0.00001 0.00000 -0.00002 -0.00002 2.27699 R9 2.86886 0.00001 -0.00000 -0.00001 -0.00001 2.86885 R10 2.88178 0.00003 0.00000 -0.00001 -0.00001 2.88177 R11 2.06093 0.00001 0.00000 0.00002 0.00002 2.06095 R12 2.06205 0.00000 -0.00000 0.00001 0.00001 2.06205 R13 2.86768 0.00002 0.00000 0.00005 0.00005 2.86774 R14 2.06255 0.00000 -0.00000 0.00001 0.00001 2.06256 R15 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 R16 2.27594 0.00001 0.00000 0.00002 0.00002 2.27596 R17 2.62584 -0.00000 0.00000 -0.00004 -0.00004 2.62580 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.62681 0.00002 -0.00000 0.00004 0.00004 2.62684 R20 2.04711 -0.00000 -0.00000 -0.00001 -0.00001 2.04710 R21 2.62471 -0.00002 0.00000 -0.00005 -0.00005 2.62466 R22 2.04717 0.00000 0.00000 0.00001 0.00001 2.04718 R23 2.03780 0.00001 -0.00000 0.00001 0.00001 2.03781 A1 2.08939 -0.00003 -0.00000 -0.00002 -0.00002 2.08937 A2 2.10015 0.00003 0.00000 0.00006 0.00006 2.10021 A3 2.09364 0.00001 -0.00000 -0.00004 -0.00004 2.09360 A4 2.10454 0.00003 0.00000 0.00000 0.00000 2.10455 A5 2.08984 0.00006 -0.00000 0.00002 0.00002 2.08986 A6 2.08749 -0.00003 -0.00000 -0.00004 -0.00004 2.08745 A7 2.17415 0.00007 0.00000 0.00013 0.00013 2.17428 A8 2.15464 -0.00004 -0.00000 -0.00011 -0.00012 2.15452 A9 1.94646 0.00012 -0.00000 0.00005 0.00005 1.94651 A10 2.19466 0.00004 0.00000 0.00001 0.00001 2.19468 A11 1.89755 -0.00006 0.00000 -0.00004 -0.00004 1.89751 A12 2.19089 0.00002 -0.00000 0.00003 0.00003 2.19091 A13 1.84086 0.00002 0.00000 0.00005 0.00005 1.84091 A14 1.89160 -0.00000 -0.00000 -0.00003 -0.00003 1.89157 A15 1.88777 -0.00001 0.00000 0.00003 0.00003 1.88780 A16 1.99067 -0.00015 -0.00000 0.00004 0.00004 1.99071 A17 1.98052 0.00015 0.00000 -0.00006 -0.00006 1.98047 A18 1.86863 -0.00000 -0.00000 -0.00003 -0.00003 1.86860 A19 1.83927 0.00001 -0.00000 -0.00005 -0.00005 1.83922 A20 1.98015 -0.00015 0.00000 0.00006 0.00006 1.98021 A21 1.99114 0.00015 -0.00000 -0.00003 -0.00003 1.99111 A22 1.88943 -0.00000 0.00000 -0.00001 -0.00001 1.88942 A23 1.89120 -0.00001 -0.00000 0.00002 0.00002 1.89122 A24 1.86893 0.00000 0.00000 0.00000 0.00000 1.86893 A25 1.89695 -0.00005 0.00000 0.00001 0.00001 1.89696 A26 2.19166 -0.00001 -0.00000 -0.00009 -0.00009 2.19157 A27 2.19457 0.00005 -0.00000 0.00008 0.00008 2.19465 A28 2.10728 -0.00000 0.00000 0.00001 0.00001 2.10728 A29 2.07811 -0.00001 0.00000 -0.00004 -0.00004 2.07806 A30 2.09779 0.00001 -0.00000 0.00004 0.00004 2.09782 A31 2.08268 0.00001 -0.00000 -0.00001 -0.00001 2.08268 A32 2.10022 -0.00000 -0.00000 0.00003 0.00003 2.10025 A33 2.10027 -0.00001 0.00000 -0.00002 -0.00002 2.10025 A34 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A35 2.09829 -0.00000 0.00000 -0.00002 -0.00002 2.09827 A36 2.07951 0.00000 -0.00000 0.00002 0.00002 2.07954 A37 2.09145 -0.00002 0.00000 0.00000 0.00000 2.09145 A38 2.09762 0.00000 -0.00000 -0.00006 -0.00006 2.09756 A39 2.09400 0.00002 -0.00000 0.00006 0.00006 2.09406 D1 3.11498 0.00063 -0.00000 -0.00033 -0.00033 3.11465 D2 0.02873 -0.00056 0.00000 0.00006 0.00006 0.02880 D3 -0.02164 0.00071 -0.00000 -0.00031 -0.00031 -0.02195 D4 -3.10789 -0.00049 0.00000 0.00008 0.00008 -3.10780 D5 -0.01291 0.00022 -0.00000 -0.00005 -0.00005 -0.01296 D6 3.13486 0.00015 -0.00000 -0.00004 -0.00004 3.13483 D7 3.12373 0.00015 -0.00000 -0.00007 -0.00007 3.12366 D8 -0.01169 0.00008 -0.00000 -0.00005 -0.00005 -0.01174 D9 -0.41888 -0.00320 -0.00000 0.00000 -0.00000 -0.41888 D10 2.57615 -0.00186 -0.00000 0.00058 0.00058 2.57673 D11 2.66744 -0.00201 -0.00000 -0.00040 -0.00040 2.66705 D12 -0.62072 -0.00067 -0.00000 0.00019 0.00019 -0.62053 D13 -0.02863 0.00056 -0.00000 -0.00003 -0.00003 -0.02866 D14 3.12923 0.00048 -0.00000 -0.00000 -0.00000 3.12923 D15 -3.11542 -0.00062 0.00000 0.00036 0.00036 -3.11506 D16 0.04243 -0.00070 0.00000 0.00039 0.00039 0.04282 D17 -0.09373 0.00075 -0.00000 0.00032 0.00032 -0.09341 D18 3.06110 0.00068 0.00000 0.00030 0.00030 3.06140 D19 -3.10397 -0.00043 0.00000 -0.00019 -0.00019 -3.10415 D20 0.05087 -0.00050 0.00000 -0.00022 -0.00021 0.05066 D21 -3.09379 -0.00068 0.00000 -0.00029 -0.00029 -3.09407 D22 0.04672 -0.00075 0.00000 -0.00024 -0.00023 0.04648 D23 -0.08183 0.00050 0.00000 0.00024 0.00024 -0.08159 D24 3.05868 0.00043 0.00000 0.00029 0.00029 3.05896 D25 0.00055 0.00030 -0.00000 0.00011 0.00010 0.00065 D26 2.13905 0.00012 -0.00000 0.00017 0.00017 2.13921 D27 -2.12393 0.00012 -0.00000 0.00013 0.00013 -2.12380 D28 -3.12784 0.00023 -0.00000 0.00008 0.00008 -3.12776 D29 -0.98934 0.00005 -0.00000 0.00015 0.00014 -0.98920 D30 1.03087 0.00005 -0.00000 0.00011 0.00010 1.03098 D31 -0.04652 -0.00000 0.00000 0.00003 0.00004 -0.04648 D32 2.01757 -0.00008 0.00000 0.00003 0.00003 2.01760 D33 -2.11884 -0.00008 0.00001 0.00005 0.00006 -2.11879 D34 -2.12013 0.00008 0.00000 0.00001 0.00001 -2.12012 D35 -0.05604 -0.00000 0.00001 0.00000 0.00001 -0.05603 D36 2.09073 -0.00000 0.00001 0.00003 0.00003 2.09077 D37 2.01677 0.00008 0.00001 0.00007 0.00007 2.01684 D38 -2.20232 0.00000 0.00001 0.00006 0.00007 -2.20225 D39 -0.05555 0.00000 0.00001 0.00009 0.00009 -0.05546 D40 0.07794 -0.00030 -0.00000 -0.00016 -0.00016 0.07777 D41 -3.06256 -0.00023 -0.00000 -0.00021 -0.00022 -3.06278 D42 -2.04609 -0.00012 -0.00000 -0.00020 -0.00020 -2.04629 D43 1.09660 -0.00005 -0.00000 -0.00025 -0.00026 1.09634 D44 2.21587 -0.00012 -0.00000 -0.00021 -0.00021 2.21566 D45 -0.92463 -0.00005 -0.00000 -0.00026 -0.00027 -0.92490 D46 -0.00314 0.00011 -0.00000 0.00000 0.00000 -0.00314 D47 -3.13956 -0.00004 0.00000 0.00008 0.00008 -3.13948 D48 3.13221 0.00019 -0.00000 -0.00001 -0.00001 3.13219 D49 -0.00421 0.00004 0.00000 0.00006 0.00006 -0.00415 D50 0.00328 -0.00011 0.00000 0.00003 0.00003 0.00331 D51 -3.13357 -0.00019 0.00000 -0.00005 -0.00005 -3.13362 D52 3.13969 0.00004 0.00000 -0.00004 -0.00004 3.13965 D53 0.00284 -0.00004 0.00000 -0.00012 -0.00012 0.00272 D54 0.01264 -0.00022 0.00000 -0.00002 -0.00002 0.01263 D55 3.13801 -0.00015 0.00000 -0.00005 -0.00005 3.13796 D56 -3.13364 -0.00015 0.00000 0.00006 0.00006 -3.13358 D57 -0.00828 -0.00007 0.00000 0.00003 0.00003 -0.00825 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-3.571131D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0779 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4363 -DE/DX = 0.0 ! ! R5 R(2,17) 1.397 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4103 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4124 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.2049 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5181 -DE/DX = 0.0 ! ! R10 R(6,7) 1.525 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0912 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5175 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0915 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0903 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3895 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,16) 1.39 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3889 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0833 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0784 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.7132 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3297 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.9566 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5813 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.7391 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 119.6041 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.5697 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 123.4518 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.5241 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.7449 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.7218 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 125.5285 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4735 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3807 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.1612 -DE/DX = 0.0 ! ! A16 A(7,6,12) 114.0568 -DE/DX = -0.0002 ! ! A17 A(7,6,13) 113.4756 -DE/DX = 0.0001 ! ! A18 A(12,6,13) 107.0647 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3822 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.4543 -DE/DX = -0.0002 ! ! A21 A(6,7,11) 114.0839 -DE/DX = 0.0002 ! ! A22 A(8,7,10) 108.2564 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3576 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0817 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.6872 -DE/DX = 0.0 ! ! A26 A(3,8,9) 125.5731 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.7397 -DE/DX = 0.0001 ! ! A28 A(1,14,15) 120.738 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.0668 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1942 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.329 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.3338 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.3365 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.6287 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2233 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.1474 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.8312 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.1848 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.9775 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.4753 -DE/DX = 0.0006 ! ! D2 D(14,1,2,17) 1.6462 -DE/DX = -0.0006 ! ! D3 D(22,1,2,3) -1.2397 -DE/DX = 0.0007 ! ! D4 D(22,1,2,17) -178.0688 -DE/DX = -0.0005 ! ! D5 D(2,1,14,15) -0.7395 -DE/DX = 0.0002 ! ! D6 D(2,1,14,21) 179.6144 -DE/DX = 0.0002 ! ! D7 D(22,1,14,15) 178.9765 -DE/DX = 0.0001 ! ! D8 D(22,1,14,21) -0.6696 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -24.0001 -DE/DX = -0.0032 ! ! D10 D(1,2,3,8) 147.6023 -DE/DX = -0.0019 ! ! D11 D(17,2,3,4) 152.8332 -DE/DX = -0.002 ! ! D12 D(17,2,3,8) -35.5644 -DE/DX = -0.0007 ! ! D13 D(1,2,17,16) -1.6404 -DE/DX = 0.0006 ! ! D14 D(1,2,17,18) 179.2915 -DE/DX = 0.0005 ! ! D15 D(3,2,17,16) -178.5007 -DE/DX = -0.0006 ! ! D16 D(3,2,17,18) 2.4313 -DE/DX = -0.0007 ! ! D17 D(2,3,4,5) -5.3706 -DE/DX = 0.0008 ! ! D18 D(2,3,4,6) 175.3882 -DE/DX = 0.0007 ! ! D19 D(8,3,4,5) -177.8441 -DE/DX = -0.0004 ! ! D20 D(8,3,4,6) 2.9147 -DE/DX = -0.0005 ! ! D21 D(2,3,8,7) -177.2608 -DE/DX = -0.0007 ! ! D22 D(2,3,8,9) 2.6767 -DE/DX = -0.0007 ! ! D23 D(4,3,8,7) -4.6883 -DE/DX = 0.0005 ! ! D24 D(4,3,8,9) 175.2492 -DE/DX = 0.0004 ! ! D25 D(3,4,6,7) 0.0314 -DE/DX = 0.0003 ! ! D26 D(3,4,6,12) 122.5584 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -121.692 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -179.2119 -DE/DX = 0.0002 ! ! D29 D(5,4,6,12) -56.6849 -DE/DX = 0.0001 ! ! D30 D(5,4,6,13) 59.0647 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -2.6655 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 115.5983 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -121.4008 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -121.4744 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -3.2106 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 119.7902 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 115.5524 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -126.1838 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -3.1829 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 4.4654 -DE/DX = -0.0003 ! ! D41 D(6,7,8,9) -175.472 -DE/DX = -0.0002 ! ! D42 D(10,7,8,3) -117.2323 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 62.8303 -DE/DX = -0.0001 ! ! D44 D(11,7,8,3) 126.96 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -52.9774 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.18 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.8833 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.4622 -DE/DX = 0.0002 ! ! D49 D(21,14,15,20) -0.2412 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.1877 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.5404 -DE/DX = -0.0002 ! ! D52 D(20,15,16,17) 179.891 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1629 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.7244 -DE/DX = -0.0002 ! ! D55 D(15,16,17,18) 179.7944 -DE/DX = -0.0001 ! ! D56 D(19,16,17,2) -179.5446 -DE/DX = -0.0001 ! ! D57 D(19,16,17,18) -0.4746 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01579062 RMS(Int)= 0.00735481 Iteration 2 RMS(Cart)= 0.00019489 RMS(Int)= 0.00735423 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00735423 Iteration 1 RMS(Cart)= 0.00925144 RMS(Int)= 0.00431550 Iteration 2 RMS(Cart)= 0.00542544 RMS(Int)= 0.00480972 Iteration 3 RMS(Cart)= 0.00318206 RMS(Int)= 0.00547593 Iteration 4 RMS(Cart)= 0.00186641 RMS(Int)= 0.00595439 Iteration 5 RMS(Cart)= 0.00109476 RMS(Int)= 0.00625793 Iteration 6 RMS(Cart)= 0.00064216 RMS(Int)= 0.00644267 Iteration 7 RMS(Cart)= 0.00037668 RMS(Int)= 0.00655312 Iteration 8 RMS(Cart)= 0.00022095 RMS(Int)= 0.00661859 Iteration 9 RMS(Cart)= 0.00012961 RMS(Int)= 0.00665722 Iteration 10 RMS(Cart)= 0.00007603 RMS(Int)= 0.00667996 Iteration 11 RMS(Cart)= 0.00004460 RMS(Int)= 0.00669332 Iteration 12 RMS(Cart)= 0.00002616 RMS(Int)= 0.00670117 Iteration 13 RMS(Cart)= 0.00001534 RMS(Int)= 0.00670577 Iteration 14 RMS(Cart)= 0.00000900 RMS(Int)= 0.00670848 Iteration 15 RMS(Cart)= 0.00000528 RMS(Int)= 0.00671006 Iteration 16 RMS(Cart)= 0.00000310 RMS(Int)= 0.00671099 Iteration 17 RMS(Cart)= 0.00000182 RMS(Int)= 0.00671154 Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.00671186 Iteration 19 RMS(Cart)= 0.00000063 RMS(Int)= 0.00671205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181299 -0.317409 2.048536 2 6 0 0.003804 -0.004178 1.379285 3 7 0 1.248285 0.069436 2.092646 4 6 0 1.361142 0.204967 3.492436 5 8 0 0.448098 0.390997 4.256485 6 6 0 2.825379 0.100086 3.878400 7 6 0 3.575312 -0.124821 2.570461 8 6 0 2.501630 -0.206032 1.501231 9 8 0 2.685637 -0.461602 0.338714 10 1 0 4.257204 0.686510 2.309477 11 1 0 4.153694 -1.048874 2.547977 12 1 0 3.107477 1.011090 4.407592 13 1 0 2.933299 -0.726060 4.583138 14 6 0 -2.384552 -0.328190 1.353107 15 6 0 -2.426866 -0.007078 0.002106 16 6 0 -1.249872 0.335695 -0.652736 17 6 0 -0.039583 0.350768 0.028473 18 1 0 0.866872 0.619471 -0.490235 19 1 0 -1.267634 0.601398 -1.702842 20 1 0 -3.368727 -0.014523 -0.532997 21 1 0 -3.295370 -0.583467 1.881266 22 1 0 -1.166731 -0.548183 3.101393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396596 0.000000 3 N 2.460583 1.436327 0.000000 4 C 2.970139 2.520221 1.410857 0.000000 5 O 2.834045 2.937999 2.329356 1.205001 0.000000 6 C 4.424497 3.770641 2.382663 1.517880 2.424674 7 C 4.789033 3.766845 2.383505 2.421022 3.590016 8 C 3.725039 2.508934 1.412986 2.331208 3.487817 9 O 4.230540 2.912773 2.329003 3.484904 4.591561 10 H 5.536538 4.408369 3.079187 3.165194 4.288060 11 H 5.408015 4.436081 3.146322 3.203508 4.327086 12 H 5.071849 4.453560 3.114848 2.130030 2.734894 13 H 4.849858 4.400878 3.110408 2.127938 2.744220 14 C 1.389805 2.410376 3.728609 4.346402 4.119556 15 C 2.415703 2.793705 4.228823 5.155228 5.150109 16 C 2.779949 2.411706 3.721398 4.900708 5.194864 17 C 2.414670 1.397342 2.449197 3.739296 4.256236 18 H 3.393833 2.151494 2.668200 4.034574 4.770631 19 H 3.863224 3.388626 4.584601 5.835969 6.204964 20 H 3.397189 3.876970 5.312048 6.214817 6.137730 21 H 2.137303 3.387050 4.595189 4.990050 4.539250 22 H 1.077950 2.152150 2.689113 2.666513 2.196353 6 7 8 9 10 6 C 0.000000 7 C 1.524365 0.000000 8 C 2.418565 1.517445 0.000000 9 O 3.586697 2.426033 1.204416 0.000000 10 H 2.203528 1.091488 2.128834 2.769818 0.000000 11 H 2.203305 1.090369 2.129642 2.716786 1.754751 12 H 1.090666 2.210026 3.208640 4.347704 2.414397 13 H 1.091247 2.196484 3.155142 4.259860 2.986237 14 C 5.805507 6.086320 4.889953 5.172388 6.786544 15 C 6.528646 6.529659 5.155292 5.143693 7.105056 16 C 6.098719 5.820951 4.359680 4.136046 6.263040 17 C 4.805496 4.444700 2.989450 2.860598 4.876278 18 H 4.815650 4.154212 2.705518 2.272395 4.397413 19 H 6.939332 6.499433 5.012522 4.574523 6.828600 20 H 7.605295 7.606793 6.215775 6.133113 8.168594 21 H 6.474516 6.920377 5.821692 6.177925 7.670566 22 H 4.118366 4.790418 4.016773 4.741374 5.618779 11 12 13 14 15 11 H 0.000000 12 H 2.965837 0.000000 13 H 2.394881 1.754664 0.000000 14 C 6.685489 6.425413 6.234657 0.000000 15 C 7.132361 7.146602 7.087606 1.389283 0.000000 16 C 6.431183 6.711897 6.785324 2.398259 1.389830 17 C 5.088269 5.432928 5.544598 2.777502 2.414097 18 H 4.776747 5.400221 5.640895 3.855869 3.388756 19 H 7.084042 7.526410 7.676166 3.383853 2.149630 20 H 8.194456 8.209904 8.148414 2.150436 1.083279 21 H 7.493308 7.065506 6.790932 1.083378 2.148899 22 H 5.372512 4.733534 4.363194 2.141959 3.389147 16 17 18 19 20 16 C 0.000000 17 C 1.388910 0.000000 18 H 2.141854 1.078387 0.000000 19 H 1.083345 2.137375 2.454965 0.000000 20 H 2.150939 3.395863 4.282998 2.482437 0.000000 21 H 3.383798 3.860801 4.939163 4.285026 2.481480 22 H 3.857673 3.394321 4.289376 4.940890 4.282799 21 22 21 H 0.000000 22 H 2.453784 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6186799 0.6208519 0.4620767 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.0859915227 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.74D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.002278 0.025392 -0.002207 Rot= 0.999981 -0.005307 0.000138 -0.003230 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.890919450 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107100 -0.004827663 -0.000322840 2 6 -0.001687538 0.010723970 0.001500860 3 7 0.000852593 -0.009697014 0.000856205 4 6 -0.000060691 0.004008676 -0.000687074 5 8 0.000844867 0.000271990 0.001102605 6 6 -0.000061446 -0.000112326 0.000107946 7 6 -0.000028368 -0.000085118 -0.000073151 8 6 -0.000034877 0.000452482 -0.000378623 9 8 0.000616967 -0.000243050 0.000073350 10 1 -0.000113130 0.000126709 0.000256685 11 1 0.000041411 0.000044861 -0.000333713 12 1 0.000197958 0.000021723 -0.000224314 13 1 -0.000243336 0.000166702 0.000203258 14 6 0.000190704 -0.000097936 -0.000363517 15 6 -0.000381349 0.000121182 -0.000053426 16 6 0.000119841 -0.000145428 0.000161407 17 6 0.000414267 -0.000631328 -0.001154870 18 1 -0.000380348 -0.000100141 0.000069543 19 1 0.000051535 0.000033311 0.000022057 20 1 -0.000024185 -0.000012449 -0.000033404 21 1 0.000061157 0.000003604 0.000037553 22 1 -0.000268931 -0.000022756 -0.000766537 ------------------------------------------------------------------- Cartesian Forces: Max 0.010723970 RMS 0.001992290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004311662 RMS 0.000795421 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00061 0.00597 0.00981 0.01764 0.01827 Eigenvalues --- 0.01917 0.02132 0.02212 0.02280 0.02316 Eigenvalues --- 0.02669 0.02772 0.02834 0.03536 0.03552 Eigenvalues --- 0.04752 0.04901 0.05064 0.07368 0.08546 Eigenvalues --- 0.08949 0.10288 0.12608 0.13942 0.14632 Eigenvalues --- 0.15626 0.15933 0.18318 0.19572 0.21203 Eigenvalues --- 0.21624 0.22438 0.23414 0.24575 0.25643 Eigenvalues --- 0.26390 0.28106 0.30526 0.30786 0.34503 Eigenvalues --- 0.34553 0.34629 0.34771 0.35032 0.35586 Eigenvalues --- 0.35646 0.35737 0.35912 0.36331 0.38574 Eigenvalues --- 0.39916 0.42809 0.45656 0.47053 0.48483 Eigenvalues --- 0.49933 0.55389 0.92014 0.970851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60530458D-04 EMin= 6.06141100D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01793604 RMS(Int)= 0.00012635 Iteration 2 RMS(Cart)= 0.00025725 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002162 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000367 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000399 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 0.00086 0.00000 0.00187 0.00188 2.64106 R2 2.62635 0.00017 0.00000 -0.00001 -0.00001 2.62634 R3 2.03703 -0.00075 0.00000 -0.00164 -0.00164 2.03539 R4 2.71426 0.00193 0.00000 0.00406 0.00406 2.71833 R5 2.64059 0.00087 0.00000 0.00204 0.00205 2.64265 R6 2.66613 0.00122 0.00000 0.00201 0.00202 2.66815 R7 2.67016 0.00074 0.00000 0.00307 0.00308 2.67324 R8 2.27712 0.00010 0.00000 0.00025 0.00025 2.27737 R9 2.86838 -0.00010 0.00000 -0.00066 -0.00066 2.86771 R10 2.88063 -0.00026 0.00000 -0.00137 -0.00138 2.87925 R11 2.06106 -0.00004 0.00000 -0.00027 -0.00027 2.06079 R12 2.06216 -0.00002 0.00000 0.00000 0.00000 2.06216 R13 2.86756 -0.00030 0.00000 -0.00120 -0.00120 2.86636 R14 2.06261 -0.00004 0.00000 0.00014 0.00014 2.06275 R15 2.06050 -0.00001 0.00000 -0.00030 -0.00030 2.06020 R16 2.27602 0.00008 0.00000 -0.00006 -0.00006 2.27595 R17 2.62536 -0.00009 0.00000 -0.00022 -0.00023 2.62513 R18 2.04729 -0.00003 0.00000 -0.00002 -0.00002 2.04727 R19 2.62640 -0.00005 0.00000 -0.00032 -0.00033 2.62606 R20 2.04710 0.00004 0.00000 0.00001 0.00001 2.04711 R21 2.62466 -0.00007 0.00000 0.00007 0.00007 2.62473 R22 2.04723 -0.00001 0.00000 0.00003 0.00003 2.04725 R23 2.03786 -0.00038 0.00000 -0.00163 -0.00163 2.03622 A1 2.09050 0.00001 0.00000 0.00050 0.00052 2.09102 A2 2.09971 0.00028 0.00000 0.00101 0.00099 2.10070 A3 2.09298 -0.00029 0.00000 -0.00150 -0.00151 2.09146 A4 2.10449 0.00189 0.00000 0.00355 0.00342 2.10792 A5 2.08733 -0.00063 0.00000 -0.00207 -0.00215 2.08518 A6 2.08748 -0.00108 0.00000 0.00081 0.00068 2.08816 A7 2.17365 0.00215 0.00000 0.00385 0.00381 2.17745 A8 2.15396 -0.00136 0.00000 0.00130 0.00125 2.15521 A9 1.94233 -0.00051 0.00000 -0.00267 -0.00270 1.93963 A10 2.19359 0.00161 0.00000 0.00425 0.00426 2.19785 A11 1.89949 -0.00006 0.00000 0.00128 0.00128 1.90077 A12 2.18998 -0.00156 0.00000 -0.00554 -0.00554 2.18445 A13 1.84066 0.00025 0.00000 -0.00005 -0.00008 1.84058 A14 1.89143 0.00009 0.00000 0.00017 0.00018 1.89161 A15 1.88802 -0.00029 0.00000 -0.00145 -0.00145 1.88657 A16 1.99578 -0.00053 0.00000 -0.00360 -0.00360 1.99218 A17 1.97552 0.00045 0.00000 0.00472 0.00473 1.98025 A18 1.86861 0.00002 0.00000 0.00010 0.00010 1.86871 A19 1.83836 0.00020 0.00000 0.00043 0.00040 1.83877 A20 1.98541 -0.00051 0.00000 -0.00583 -0.00582 1.97959 A21 1.98634 0.00044 0.00000 0.00652 0.00653 1.99287 A22 1.88950 0.00008 0.00000 -0.00113 -0.00113 1.88837 A23 1.89171 -0.00026 0.00000 -0.00060 -0.00061 1.89111 A24 1.86881 0.00004 0.00000 0.00043 0.00044 1.86925 A25 1.89891 0.00020 0.00000 0.00061 0.00062 1.89953 A26 2.19061 0.00063 0.00000 0.00432 0.00432 2.19492 A27 2.19367 -0.00083 0.00000 -0.00493 -0.00493 2.18874 A28 2.10734 0.00038 0.00000 0.00181 0.00181 2.10914 A29 2.07803 -0.00026 0.00000 -0.00179 -0.00179 2.07624 A30 2.09779 -0.00012 0.00000 -0.00001 -0.00001 2.09777 A31 2.08219 -0.00020 0.00000 -0.00201 -0.00203 2.08016 A32 2.10046 0.00012 0.00000 0.00092 0.00092 2.10139 A33 2.10048 0.00009 0.00000 0.00112 0.00113 2.10161 A34 2.10544 0.00023 0.00000 0.00165 0.00165 2.10709 A35 2.09823 -0.00005 0.00000 0.00028 0.00029 2.09851 A36 2.07949 -0.00017 0.00000 -0.00193 -0.00193 2.07756 A37 2.09259 0.00026 0.00000 0.00061 0.00063 2.09322 A38 2.09691 0.00000 0.00000 0.00185 0.00184 2.09875 A39 2.09353 -0.00026 0.00000 -0.00242 -0.00243 2.09110 D1 3.09375 0.00112 0.00000 0.01689 0.01689 3.11064 D2 0.04705 -0.00097 0.00000 -0.01105 -0.01103 0.03601 D3 -0.04526 0.00115 0.00000 0.01678 0.01678 -0.02848 D4 -3.09196 -0.00094 0.00000 -0.01116 -0.01115 -3.10311 D5 -0.02030 0.00031 0.00000 0.00340 0.00341 -0.01689 D6 3.12989 0.00023 0.00000 0.00238 0.00238 3.13227 D7 3.11872 0.00028 0.00000 0.00352 0.00353 3.12224 D8 -0.01428 0.00020 0.00000 0.00249 0.00250 -0.01178 D9 -0.31416 -0.00431 0.00000 0.00000 -0.00000 -0.31416 D10 2.63795 -0.00241 0.00000 0.01728 0.01729 2.65524 D11 2.73253 -0.00220 0.00000 0.02779 0.02782 2.76035 D12 -0.59854 -0.00029 0.00000 0.04506 0.04511 -0.55343 D13 -0.04690 0.00102 0.00000 0.01218 0.01216 -0.03473 D14 3.11347 0.00091 0.00000 0.00958 0.00956 3.12302 D15 -3.09453 -0.00122 0.00000 -0.01563 -0.01560 -3.11013 D16 0.06583 -0.00133 0.00000 -0.01823 -0.01820 0.04763 D17 -0.11802 0.00075 0.00000 0.00840 0.00839 -0.10963 D18 3.03905 0.00081 0.00000 0.00877 0.00877 3.04782 D19 -3.09007 -0.00083 0.00000 -0.00735 -0.00734 -3.09741 D20 0.06701 -0.00077 0.00000 -0.00697 -0.00696 0.06004 D21 -3.07227 -0.00118 0.00000 -0.01691 -0.01687 -3.08914 D22 0.07070 -0.00125 0.00000 -0.01971 -0.01969 0.05101 D23 -0.09796 0.00078 0.00000 -0.00107 -0.00108 -0.09905 D24 3.04501 0.00072 0.00000 -0.00387 -0.00390 3.04111 D25 -0.00900 0.00042 0.00000 0.01187 0.01187 0.00287 D26 2.13535 -0.00003 0.00000 0.00766 0.00766 2.14301 D27 -2.12761 -0.00010 0.00000 0.00711 0.00711 -2.12050 D28 -3.13515 0.00044 0.00000 0.01214 0.01214 -3.12302 D29 -0.99080 0.00000 0.00000 0.00793 0.00793 -0.98288 D30 1.02942 -0.00008 0.00000 0.00738 0.00738 1.03680 D31 -0.04644 0.00002 0.00000 -0.01212 -0.01212 -0.05856 D32 2.02004 -0.00004 0.00000 -0.01642 -0.01642 2.00362 D33 -2.11614 -0.00004 0.00000 -0.01527 -0.01528 -2.13142 D34 -2.12259 0.00004 0.00000 -0.01026 -0.01026 -2.13285 D35 -0.05611 -0.00001 0.00000 -0.01456 -0.01456 -0.07067 D36 2.09090 -0.00001 0.00000 -0.01341 -0.01342 2.07748 D37 2.01430 0.00007 0.00000 -0.01136 -0.01137 2.00294 D38 -2.20241 0.00001 0.00000 -0.01566 -0.01566 -2.21807 D39 -0.05540 0.00001 0.00000 -0.01451 -0.01452 -0.06992 D40 0.08745 -0.00044 0.00000 0.00862 0.00862 0.09607 D41 -3.05552 -0.00038 0.00000 0.01143 0.01143 -3.04409 D42 -2.04230 0.00000 0.00000 0.01584 0.01584 -2.02646 D43 1.09791 0.00007 0.00000 0.01865 0.01865 1.11656 D44 2.21948 0.00005 0.00000 0.01624 0.01624 2.23572 D45 -0.92349 0.00011 0.00000 0.01906 0.01905 -0.90444 D46 -0.00688 0.00028 0.00000 0.00307 0.00306 -0.00381 D47 -3.13826 -0.00004 0.00000 -0.00063 -0.00063 -3.13890 D48 3.12602 0.00036 0.00000 0.00409 0.00410 3.13012 D49 -0.00536 0.00005 0.00000 0.00040 0.00040 -0.00496 D50 0.00708 -0.00023 0.00000 -0.00192 -0.00192 0.00515 D51 -3.12748 -0.00036 0.00000 -0.00321 -0.00321 -3.13069 D52 3.13847 0.00008 0.00000 0.00177 0.00177 3.14024 D53 0.00390 -0.00004 0.00000 0.00049 0.00049 0.00439 D54 0.01990 -0.00041 0.00000 -0.00568 -0.00568 0.01422 D55 -3.14043 -0.00029 0.00000 -0.00304 -0.00304 3.13972 D56 -3.12865 -0.00028 0.00000 -0.00440 -0.00440 -3.13305 D57 -0.00579 -0.00017 0.00000 -0.00176 -0.00176 -0.00755 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.054657 0.001800 NO RMS Displacement 0.017912 0.001200 NO Predicted change in Energy=-8.071941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192800 -0.299099 2.052191 2 6 0 -0.002548 0.007881 1.387118 3 7 0 1.245163 0.066637 2.100544 4 6 0 1.366155 0.192744 3.501612 5 8 0 0.460809 0.374137 4.276073 6 6 0 2.831753 0.085250 3.880242 7 6 0 3.577084 -0.113615 2.566319 8 6 0 2.499624 -0.196242 1.501912 9 8 0 2.685720 -0.446605 0.338630 10 1 0 4.241824 0.714872 2.314848 11 1 0 4.172059 -1.026184 2.524054 12 1 0 3.114404 0.989079 4.421027 13 1 0 2.942328 -0.750438 4.573223 14 6 0 -2.392256 -0.314201 1.350323 15 6 0 -2.428797 -0.007977 -0.004171 16 6 0 -1.246765 0.320927 -0.656673 17 6 0 -0.039019 0.339336 0.029028 18 1 0 0.868929 0.594807 -0.491951 19 1 0 -1.257059 0.572475 -1.710372 20 1 0 -3.368117 -0.019527 -0.543663 21 1 0 -3.305489 -0.562503 1.877620 22 1 0 -1.185799 -0.521755 3.105983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397590 0.000000 3 N 2.465718 1.438476 0.000000 4 C 2.981775 2.525591 1.411925 0.000000 5 O 2.851898 2.948713 2.332958 1.205132 0.000000 6 C 4.436950 3.775568 2.384310 1.517529 2.421056 7 C 4.801097 3.770815 2.384805 2.420091 3.587803 8 C 3.734619 2.513108 1.414616 2.331280 3.489709 9 O 4.242754 2.921074 2.333016 3.486327 4.596444 10 H 5.534643 4.401729 3.073453 3.154442 4.273006 11 H 5.434429 4.448512 3.152830 3.211620 4.336339 12 H 5.081613 4.459007 3.119230 2.129753 2.727770 13 H 4.864010 4.404385 3.108395 2.126562 2.740602 14 C 1.389799 2.411596 3.733455 4.360125 4.144129 15 C 2.416829 2.796894 4.234781 5.170344 5.178448 16 C 2.779440 2.413121 3.725133 4.912750 5.220213 17 C 2.414953 1.398428 2.452482 3.748979 4.276498 18 H 3.394474 2.152871 2.672368 4.044433 4.790544 19 H 3.862726 3.389249 4.586946 5.847241 6.231207 20 H 3.398327 3.880170 5.318046 6.230782 6.168104 21 H 2.136191 3.387528 4.599342 5.003199 4.562332 22 H 1.077081 2.152927 2.695680 2.679459 2.209764 6 7 8 9 10 6 C 0.000000 7 C 1.523633 0.000000 8 C 2.417851 1.516810 0.000000 9 O 3.584300 2.422398 1.204382 0.000000 10 H 2.198905 1.091563 2.127500 2.770546 0.000000 11 H 2.207023 1.090212 2.128525 2.705770 1.754967 12 H 1.090525 2.206796 3.210011 4.348669 2.404632 13 H 1.091249 2.199118 3.152154 4.253227 2.989328 14 C 5.818103 6.095237 4.895650 5.179469 6.782354 15 C 6.539934 6.533696 5.156846 5.144724 7.099123 16 C 6.105198 5.817734 4.354581 4.128459 6.253778 17 C 4.810170 4.440633 2.983444 2.852676 4.867404 18 H 4.819584 4.145960 2.694515 2.252806 4.389642 19 H 6.943395 6.490744 5.002236 4.558777 6.816186 20 H 7.617106 7.610300 6.216590 6.132682 8.162208 21 H 6.488129 6.931495 5.828777 6.186801 7.667124 22 H 4.136262 4.810704 4.032536 4.759470 5.622654 11 12 13 14 15 11 H 0.000000 12 H 2.962840 0.000000 13 H 2.405695 1.754620 0.000000 14 C 6.706325 6.438250 6.247814 0.000000 15 C 7.141425 7.162651 7.095968 1.389158 0.000000 16 C 6.426148 6.726756 6.785877 2.396575 1.389653 17 C 5.081632 5.445723 5.543081 2.776806 2.415111 18 H 4.757579 5.416175 5.636014 3.854296 3.387665 19 H 7.068338 7.541704 7.672583 3.382709 2.149655 20 H 8.202348 8.227303 8.157112 2.150888 1.083286 21 H 7.519747 7.077524 6.807115 1.083370 2.148773 22 H 5.412923 4.743807 4.387086 2.140318 3.388520 16 17 18 19 20 16 C 0.000000 17 C 1.388947 0.000000 18 H 2.139697 1.077523 0.000000 19 H 1.083358 2.136232 2.450485 0.000000 20 H 2.151469 3.397006 4.281664 2.483595 0.000000 21 H 3.382519 3.860107 4.937610 4.284615 2.482208 22 H 3.856347 3.394736 4.291124 4.939605 4.281900 21 22 21 H 0.000000 22 H 2.450228 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6170949 0.6195575 0.4603039 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5422908535 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000931 0.007490 0.004856 Rot= 0.999999 -0.001174 -0.000163 -0.000344 Ang= -0.14 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890998107 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000754292 -0.003786721 -0.000666499 2 6 -0.000911635 0.008065525 0.000786260 3 7 0.000365133 -0.008400202 0.000239542 4 6 -0.000126202 0.004167414 -0.000277898 5 8 -0.000023097 -0.000052647 -0.000098937 6 6 0.000019126 -0.000019422 -0.000087520 7 6 0.000021190 0.000006897 0.000083325 8 6 -0.000075209 0.000013107 0.000020426 9 8 -0.000041161 0.000025088 -0.000042737 10 1 0.000010686 0.000005661 -0.000006062 11 1 0.000010184 0.000002130 -0.000002515 12 1 -0.000011061 0.000009254 0.000020945 13 1 0.000010135 -0.000005779 -0.000010171 14 6 -0.000060165 0.000028567 -0.000072276 15 6 -0.000035257 -0.000042140 0.000061898 16 6 0.000081643 0.000047948 0.000018954 17 6 -0.000070504 -0.000032629 -0.000049622 18 1 0.000039346 -0.000012594 0.000011708 19 1 -0.000007152 -0.000010024 -0.000008340 20 1 0.000010308 0.000011398 -0.000003873 21 1 0.000004328 -0.000002114 0.000018656 22 1 0.000035074 -0.000018720 0.000064736 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400202 RMS 0.001605635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665750 RMS 0.000525172 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 58 out of 61 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= -7.87D-05 DEPred=-8.07D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 1.8719D+00 2.9735D-01 Trust test= 9.74D-01 RLast= 9.91D-02 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00589 0.00938 0.01781 0.01826 Eigenvalues --- 0.01893 0.02140 0.02210 0.02281 0.02315 Eigenvalues --- 0.02671 0.02772 0.02837 0.03533 0.03553 Eigenvalues --- 0.04742 0.04907 0.05059 0.07368 0.08549 Eigenvalues --- 0.08948 0.10295 0.12621 0.13943 0.14649 Eigenvalues --- 0.15638 0.15934 0.18351 0.19613 0.21222 Eigenvalues --- 0.21632 0.22446 0.23444 0.24651 0.25624 Eigenvalues --- 0.26552 0.28136 0.30528 0.30981 0.34503 Eigenvalues --- 0.34554 0.34631 0.34777 0.35045 0.35586 Eigenvalues --- 0.35646 0.35741 0.35912 0.36352 0.38672 Eigenvalues --- 0.39927 0.42843 0.45753 0.47104 0.48576 Eigenvalues --- 0.50021 0.57540 0.92017 0.970971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22457830D-06 EMin= 6.08214047D-04 Quartic linear search produced a step of -0.01297. Iteration 1 RMS(Cart)= 0.00374428 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64106 -0.00014 -0.00002 -0.00011 -0.00014 2.64092 R2 2.62634 0.00004 0.00000 0.00014 0.00014 2.62648 R3 2.03539 0.00007 0.00002 0.00004 0.00006 2.03544 R4 2.71833 -0.00012 -0.00005 0.00006 0.00001 2.71834 R5 2.64265 -0.00004 -0.00003 0.00007 0.00005 2.64269 R6 2.66815 -0.00012 -0.00003 0.00013 0.00010 2.66825 R7 2.67324 -0.00015 -0.00004 -0.00033 -0.00037 2.67287 R8 2.27737 -0.00005 -0.00000 -0.00012 -0.00013 2.27724 R9 2.86771 0.00004 0.00001 0.00014 0.00015 2.86786 R10 2.87925 0.00005 0.00002 -0.00014 -0.00013 2.87912 R11 2.06079 0.00002 0.00000 -0.00004 -0.00003 2.06076 R12 2.06216 -0.00000 -0.00000 0.00008 0.00008 2.06224 R13 2.86636 0.00007 0.00002 0.00010 0.00012 2.86647 R14 2.06275 0.00001 -0.00000 0.00010 0.00009 2.06285 R15 2.06020 0.00000 0.00000 -0.00003 -0.00002 2.06018 R16 2.27595 0.00003 0.00000 0.00008 0.00008 2.27603 R17 2.62513 -0.00000 0.00000 -0.00011 -0.00011 2.62502 R18 2.04727 0.00001 0.00000 0.00002 0.00002 2.04729 R19 2.62606 0.00009 0.00000 0.00016 0.00016 2.62623 R20 2.04711 -0.00001 -0.00000 -0.00002 -0.00002 2.04710 R21 2.62473 -0.00005 -0.00000 -0.00012 -0.00012 2.62461 R22 2.04725 0.00001 -0.00000 0.00002 0.00002 2.04727 R23 2.03622 0.00002 0.00002 -0.00001 0.00001 2.03624 A1 2.09102 -0.00006 -0.00001 -0.00004 -0.00005 2.09097 A2 2.10070 -0.00000 -0.00001 -0.00010 -0.00012 2.10059 A3 2.09146 0.00007 0.00002 0.00014 0.00016 2.09162 A4 2.10792 -0.00028 -0.00004 -0.00082 -0.00087 2.10705 A5 2.08518 0.00018 0.00003 0.00018 0.00021 2.08539 A6 2.08816 0.00018 -0.00001 0.00069 0.00068 2.08884 A7 2.17745 -0.00022 -0.00005 -0.00045 -0.00050 2.17695 A8 2.15521 0.00016 -0.00002 0.00093 0.00091 2.15612 A9 1.93963 0.00026 0.00004 0.00034 0.00037 1.94000 A10 2.19785 -0.00003 -0.00006 0.00010 0.00004 2.19789 A11 1.90077 -0.00013 -0.00002 -0.00027 -0.00029 1.90048 A12 2.18445 0.00016 0.00007 0.00018 0.00026 2.18470 A13 1.84058 0.00002 0.00000 0.00006 0.00006 1.84064 A14 1.89161 -0.00002 -0.00000 0.00027 0.00027 1.89188 A15 1.88657 -0.00000 0.00002 -0.00036 -0.00034 1.88623 A16 1.99218 -0.00017 0.00005 0.00052 0.00057 1.99275 A17 1.98025 0.00016 -0.00006 -0.00052 -0.00058 1.97967 A18 1.86871 0.00000 -0.00000 0.00001 0.00001 1.86872 A19 1.83877 0.00001 -0.00001 -0.00007 -0.00007 1.83870 A20 1.97959 -0.00018 0.00008 -0.00046 -0.00038 1.97921 A21 1.99287 0.00018 -0.00008 0.00052 0.00044 1.99331 A22 1.88837 0.00000 0.00001 -0.00038 -0.00036 1.88801 A23 1.89111 -0.00001 0.00001 0.00048 0.00048 1.89159 A24 1.86925 -0.00000 -0.00001 -0.00009 -0.00010 1.86915 A25 1.89953 -0.00011 -0.00001 -0.00012 -0.00013 1.89940 A26 2.19492 -0.00000 -0.00006 0.00004 -0.00002 2.19490 A27 2.18874 0.00011 0.00006 0.00008 0.00015 2.18888 A28 2.10914 -0.00003 -0.00002 -0.00004 -0.00006 2.10908 A29 2.07624 -0.00001 0.00002 -0.00016 -0.00013 2.07611 A30 2.09777 0.00003 0.00000 0.00019 0.00019 2.09797 A31 2.08016 0.00003 0.00003 -0.00000 0.00002 2.08019 A32 2.10139 -0.00000 -0.00001 0.00015 0.00014 2.10153 A33 2.10161 -0.00003 -0.00001 -0.00015 -0.00016 2.10145 A34 2.10709 -0.00001 -0.00002 0.00011 0.00009 2.10718 A35 2.09851 -0.00000 -0.00000 -0.00013 -0.00014 2.09837 A36 2.07756 0.00001 0.00003 0.00003 0.00005 2.07762 A37 2.09322 -0.00008 -0.00001 -0.00017 -0.00018 2.09304 A38 2.09875 0.00001 -0.00002 -0.00009 -0.00012 2.09864 A39 2.09110 0.00007 0.00003 0.00027 0.00030 2.09140 D1 3.11064 0.00072 -0.00022 -0.00041 -0.00063 3.11002 D2 0.03601 -0.00065 0.00014 -0.00115 -0.00101 0.03501 D3 -0.02848 0.00081 -0.00022 -0.00028 -0.00050 -0.02898 D4 -3.10311 -0.00056 0.00014 -0.00103 -0.00088 -3.10399 D5 -0.01689 0.00027 -0.00004 0.00047 0.00043 -0.01646 D6 3.13227 0.00018 -0.00003 0.00038 0.00035 3.13262 D7 3.12224 0.00018 -0.00005 0.00035 0.00030 3.12255 D8 -0.01178 0.00009 -0.00003 0.00026 0.00023 -0.01156 D9 -0.31416 -0.00367 0.00000 0.00000 0.00000 -0.31416 D10 2.65524 -0.00209 -0.00022 0.00647 0.00624 2.66148 D11 2.76035 -0.00229 -0.00036 0.00073 0.00036 2.76072 D12 -0.55343 -0.00072 -0.00059 0.00719 0.00661 -0.54683 D13 -0.03473 0.00065 -0.00016 0.00118 0.00102 -0.03371 D14 3.12302 0.00056 -0.00012 0.00107 0.00095 3.12397 D15 -3.11013 -0.00069 0.00020 0.00050 0.00070 -3.10943 D16 0.04763 -0.00078 0.00024 0.00040 0.00063 0.04826 D17 -0.10963 0.00092 -0.00011 0.00262 0.00251 -0.10713 D18 3.04782 0.00082 -0.00011 0.00174 0.00162 3.04944 D19 -3.09741 -0.00048 0.00010 -0.00322 -0.00313 -3.10054 D20 0.06004 -0.00058 0.00009 -0.00410 -0.00401 0.05603 D21 -3.08914 -0.00077 0.00022 -0.00439 -0.00417 -3.09331 D22 0.05101 -0.00084 0.00026 -0.00380 -0.00355 0.04747 D23 -0.09905 0.00057 0.00001 0.00122 0.00124 -0.09781 D24 3.04111 0.00050 0.00005 0.00181 0.00186 3.04297 D25 0.00287 0.00035 -0.00015 0.00523 0.00508 0.00795 D26 2.14301 0.00016 -0.00010 0.00603 0.00593 2.14894 D27 -2.12050 0.00015 -0.00009 0.00600 0.00591 -2.11459 D28 -3.12302 0.00026 -0.00016 0.00436 0.00420 -3.11881 D29 -0.98288 0.00006 -0.00010 0.00516 0.00506 -0.97782 D30 1.03680 0.00005 -0.00010 0.00513 0.00503 1.04183 D31 -0.05856 -0.00001 0.00016 -0.00433 -0.00417 -0.06274 D32 2.00362 -0.00010 0.00021 -0.00508 -0.00487 1.99875 D33 -2.13142 -0.00010 0.00020 -0.00516 -0.00497 -2.13638 D34 -2.13285 0.00009 0.00013 -0.00499 -0.00486 -2.13771 D35 -0.07067 0.00000 0.00019 -0.00575 -0.00556 -0.07622 D36 2.07748 -0.00000 0.00017 -0.00583 -0.00565 2.07183 D37 2.00294 0.00009 0.00015 -0.00501 -0.00486 1.99807 D38 -2.21807 0.00001 0.00020 -0.00576 -0.00556 -2.22362 D39 -0.06992 -0.00000 0.00019 -0.00584 -0.00565 -0.07557 D40 0.09607 -0.00034 -0.00011 0.00209 0.00198 0.09805 D41 -3.04409 -0.00027 -0.00015 0.00151 0.00136 -3.04273 D42 -2.02646 -0.00014 -0.00021 0.00287 0.00266 -2.02380 D43 1.11656 -0.00007 -0.00024 0.00228 0.00204 1.11860 D44 2.23572 -0.00013 -0.00021 0.00293 0.00272 2.23844 D45 -0.90444 -0.00006 -0.00025 0.00234 0.00210 -0.90234 D46 -0.00381 0.00013 -0.00004 0.00020 0.00016 -0.00365 D47 -3.13890 -0.00004 0.00001 0.00010 0.00011 -3.13879 D48 3.13012 0.00022 -0.00005 0.00028 0.00023 3.13035 D49 -0.00496 0.00005 -0.00001 0.00019 0.00018 -0.00478 D50 0.00515 -0.00013 0.00002 -0.00017 -0.00015 0.00501 D51 -3.13069 -0.00022 0.00004 -0.00056 -0.00052 -3.13121 D52 3.14024 0.00004 -0.00002 -0.00007 -0.00010 3.14014 D53 0.00439 -0.00005 -0.00001 -0.00047 -0.00047 0.00392 D54 0.01422 -0.00026 0.00007 -0.00052 -0.00045 0.01377 D55 3.13972 -0.00017 0.00004 -0.00042 -0.00038 3.13934 D56 -3.13305 -0.00017 0.00006 -0.00013 -0.00008 -3.13313 D57 -0.00755 -0.00008 0.00002 -0.00003 -0.00001 -0.00756 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014225 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-1.057068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192653 -0.297804 2.052534 2 6 0 -0.002255 0.005978 1.386410 3 7 0 1.245368 0.063123 2.100133 4 6 0 1.365503 0.190815 3.501184 5 8 0 0.459709 0.372585 4.274928 6 6 0 2.830994 0.083148 3.880489 7 6 0 3.577488 -0.110111 2.566468 8 6 0 2.500541 -0.195700 1.501687 9 8 0 2.687630 -0.444513 0.338188 10 1 0 4.237976 0.722315 2.316588 11 1 0 4.177292 -1.019424 2.522625 12 1 0 3.112518 0.984666 4.425664 13 1 0 2.941566 -0.755679 4.569737 14 6 0 -2.392653 -0.310906 1.351409 15 6 0 -2.429236 -0.006294 -0.003386 16 6 0 -1.246708 0.318784 -0.657087 17 6 0 -0.038507 0.335159 0.027735 18 1 0 0.869936 0.587279 -0.494028 19 1 0 -1.257107 0.568548 -1.711222 20 1 0 -3.368828 -0.016113 -0.542423 21 1 0 -3.306066 -0.556443 1.879707 22 1 0 -1.185307 -0.519412 3.106576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397517 0.000000 3 N 2.465052 1.438482 0.000000 4 C 2.980184 2.525312 1.411978 0.000000 5 O 2.849343 2.948110 2.332973 1.205065 0.000000 6 C 4.435795 3.775406 2.384173 1.517606 2.421228 7 C 4.801417 3.771018 2.384589 2.420150 3.587809 8 C 3.735444 2.513553 1.414421 2.331457 3.489815 9 O 4.244656 2.921847 2.332866 3.486575 4.596651 10 H 5.531917 4.399765 3.071985 3.152279 4.269977 11 H 5.438568 4.450960 3.153820 3.213784 4.339201 12 H 5.080450 4.460572 3.121471 2.130005 2.726675 13 H 4.861864 4.402246 3.105876 2.126412 2.742171 14 C 1.389873 2.411564 3.733053 4.358554 4.141267 15 C 2.416801 2.796769 4.234657 5.169227 5.176247 16 C 2.779416 2.412963 3.725328 4.912356 5.219150 17 C 2.415059 1.398453 2.452992 3.749257 4.276479 18 H 3.394499 2.152829 2.673080 4.045305 4.791380 19 H 3.862717 3.389168 4.587402 5.847217 6.230558 20 H 3.398366 3.880038 5.317911 6.229564 6.165684 21 H 2.136183 3.387452 4.598696 5.001115 4.558645 22 H 1.077111 2.152817 2.694523 2.677082 2.206079 6 7 8 9 10 6 C 0.000000 7 C 1.523566 0.000000 8 C 2.417779 1.516872 0.000000 9 O 3.584254 2.422582 1.204425 0.000000 10 H 2.198618 1.091613 2.127322 2.771125 0.000000 11 H 2.207255 1.090200 2.128927 2.705805 1.754933 12 H 1.090507 2.207112 3.212074 4.350924 2.404929 13 H 1.091292 2.198690 3.149763 4.250566 2.990288 14 C 5.817045 6.095840 4.896856 5.182059 6.779702 15 C 6.539305 6.534192 5.157889 5.146943 7.096821 16 C 6.105144 5.817914 4.355097 4.129432 6.251987 17 C 4.810537 4.440591 2.983473 2.852383 4.865907 18 H 4.820404 4.145338 2.693475 2.249709 4.388792 19 H 6.943733 6.490957 5.002677 4.559312 6.814899 20 H 7.616416 7.610870 6.217727 6.135119 8.159822 21 H 6.486580 6.932112 5.830071 6.189766 7.664116 22 H 4.134331 4.810765 4.033104 4.761220 5.619428 11 12 13 14 15 11 H 0.000000 12 H 2.961701 0.000000 13 H 2.405669 1.754646 0.000000 14 C 6.711029 6.437116 6.245746 0.000000 15 C 7.145164 7.163066 7.093697 1.389099 0.000000 16 C 6.428152 6.729086 6.783494 2.396614 1.389739 17 C 5.082551 5.449091 5.540806 2.776961 2.415190 18 H 4.756079 5.421296 5.633551 3.854460 3.387860 19 H 7.069640 7.545074 7.670259 3.382692 2.149658 20 H 8.206404 8.227471 8.154888 2.150911 1.083277 21 H 7.525181 7.074966 6.805061 1.083380 2.148845 22 H 5.417423 4.740626 4.384944 2.140507 3.388586 16 17 18 19 20 16 C 0.000000 17 C 1.388884 0.000000 18 H 2.139827 1.077529 0.000000 19 H 1.083370 2.136218 2.450760 0.000000 20 H 2.151441 3.396985 4.281769 2.483401 0.000000 21 H 3.382648 3.860272 4.937784 4.284694 2.482460 22 H 3.856359 3.394805 4.291053 4.939634 4.282087 21 22 21 H 0.000000 22 H 2.450347 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6170217 0.6197185 0.4602307 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5608066398 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000292 -0.000130 -0.000377 Rot= 1.000000 -0.000076 0.000021 -0.000034 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890999173 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592176 -0.003791861 -0.000702524 2 6 -0.000822734 0.007931000 0.000833483 3 7 0.000267324 -0.008146440 0.000222316 4 6 0.000053529 0.004022995 -0.000389601 5 8 -0.000006738 -0.000008570 0.000015341 6 6 -0.000024054 -0.000008202 -0.000024682 7 6 0.000038412 0.000002244 0.000027304 8 6 -0.000062988 0.000005319 0.000037230 9 8 0.000000285 -0.000001543 -0.000015108 10 1 -0.000001448 0.000000948 -0.000003391 11 1 -0.000007978 -0.000000794 0.000001925 12 1 -0.000002379 0.000003549 0.000005614 13 1 0.000006618 -0.000000066 0.000001395 14 6 -0.000011121 0.000006053 -0.000008231 15 6 0.000002275 -0.000005960 0.000005713 16 6 0.000005846 0.000006495 0.000007007 17 6 -0.000023030 -0.000001458 -0.000018792 18 1 0.000003152 -0.000006118 0.000005163 19 1 -0.000000218 -0.000003069 -0.000000005 20 1 -0.000001033 0.000004195 0.000001853 21 1 0.000000644 -0.000003925 -0.000000931 22 1 -0.000006540 -0.000004793 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.008146440 RMS 0.001568296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003658419 RMS 0.000521394 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 58 out of 61 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= -1.07D-06 DEPred=-1.06D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.8719D+00 7.3243D-02 Trust test= 1.01D+00 RLast= 2.44D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00063 0.00607 0.00903 0.01767 0.01827 Eigenvalues --- 0.01874 0.02137 0.02209 0.02278 0.02313 Eigenvalues --- 0.02668 0.02772 0.02836 0.03537 0.03557 Eigenvalues --- 0.04734 0.04911 0.05062 0.07368 0.08548 Eigenvalues --- 0.08940 0.10292 0.12637 0.13948 0.14619 Eigenvalues --- 0.15593 0.15934 0.18361 0.19586 0.21194 Eigenvalues --- 0.21632 0.22457 0.23447 0.24583 0.25582 Eigenvalues --- 0.26612 0.28192 0.30492 0.30731 0.34504 Eigenvalues --- 0.34562 0.34628 0.34767 0.35012 0.35587 Eigenvalues --- 0.35646 0.35730 0.35911 0.36410 0.38422 Eigenvalues --- 0.39935 0.42820 0.45801 0.47113 0.48591 Eigenvalues --- 0.50050 0.57765 0.91990 0.971781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.83740237D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80446 0.19554 Iteration 1 RMS(Cart)= 0.00053611 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64092 -0.00002 0.00003 -0.00002 0.00000 2.64093 R2 2.62648 0.00001 -0.00003 0.00004 0.00001 2.62649 R3 2.03544 0.00000 -0.00001 0.00001 0.00000 2.03545 R4 2.71834 0.00000 -0.00000 0.00000 0.00000 2.71834 R5 2.64269 -0.00001 -0.00001 0.00001 0.00000 2.64269 R6 2.66825 -0.00004 -0.00002 0.00001 -0.00001 2.66824 R7 2.67287 -0.00008 0.00007 -0.00021 -0.00014 2.67272 R8 2.27724 0.00001 0.00002 -0.00001 0.00001 2.27725 R9 2.86786 0.00000 -0.00003 -0.00003 -0.00006 2.86780 R10 2.87912 0.00003 0.00002 -0.00006 -0.00004 2.87908 R11 2.06076 0.00001 0.00001 0.00003 0.00003 2.06079 R12 2.06224 0.00000 -0.00002 0.00000 -0.00001 2.06223 R13 2.86647 0.00003 -0.00002 0.00012 0.00010 2.86657 R14 2.06285 0.00000 -0.00002 0.00000 -0.00002 2.06283 R15 2.06018 -0.00000 0.00000 -0.00000 0.00000 2.06018 R16 2.27603 0.00002 -0.00002 0.00004 0.00003 2.27606 R17 2.62502 0.00001 0.00002 -0.00004 -0.00002 2.62500 R18 2.04729 0.00000 -0.00000 0.00000 -0.00000 2.04729 R19 2.62623 0.00002 -0.00003 0.00002 -0.00001 2.62621 R20 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R21 2.62461 -0.00001 0.00002 -0.00002 -0.00000 2.62461 R22 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 R23 2.03624 -0.00000 -0.00000 0.00000 0.00000 2.03624 A1 2.09097 -0.00003 0.00001 0.00001 0.00002 2.09099 A2 2.10059 0.00002 0.00002 0.00001 0.00003 2.10062 A3 2.09162 0.00001 -0.00003 -0.00002 -0.00005 2.09157 A4 2.10705 -0.00002 0.00017 -0.00022 -0.00005 2.10700 A5 2.08539 0.00007 -0.00004 0.00002 -0.00003 2.08536 A6 2.08884 0.00003 -0.00013 0.00022 0.00009 2.08893 A7 2.17695 0.00003 0.00010 -0.00008 0.00002 2.17697 A8 2.15612 0.00002 -0.00018 0.00015 -0.00002 2.15610 A9 1.94000 0.00014 -0.00007 0.00005 -0.00002 1.93998 A10 2.19789 0.00004 -0.00001 0.00003 0.00002 2.19791 A11 1.90048 -0.00006 0.00006 -0.00005 0.00001 1.90049 A12 2.18470 0.00002 -0.00005 0.00002 -0.00003 2.18468 A13 1.84064 0.00001 -0.00001 0.00006 0.00005 1.84069 A14 1.89188 0.00000 -0.00005 -0.00008 -0.00013 1.89175 A15 1.88623 -0.00000 0.00007 0.00007 0.00013 1.88637 A16 1.99275 -0.00017 -0.00011 0.00002 -0.00009 1.99266 A17 1.97967 0.00017 0.00011 -0.00003 0.00008 1.97975 A18 1.86872 -0.00000 -0.00000 -0.00004 -0.00004 1.86868 A19 1.83870 0.00002 0.00001 -0.00007 -0.00006 1.83864 A20 1.97921 -0.00018 0.00007 0.00010 0.00017 1.97938 A21 1.99331 0.00017 -0.00009 -0.00005 -0.00013 1.99318 A22 1.88801 -0.00000 0.00007 -0.00001 0.00006 1.88807 A23 1.89159 -0.00001 -0.00009 -0.00002 -0.00011 1.89148 A24 1.86915 0.00001 0.00002 0.00004 0.00006 1.86921 A25 1.89940 -0.00005 0.00003 0.00004 0.00007 1.89946 A26 2.19490 0.00002 0.00000 -0.00003 -0.00003 2.19487 A27 2.18888 0.00003 -0.00003 -0.00001 -0.00004 2.18885 A28 2.10908 -0.00000 0.00001 -0.00002 -0.00000 2.10908 A29 2.07611 0.00000 0.00003 -0.00004 -0.00001 2.07610 A30 2.09797 0.00000 -0.00004 0.00005 0.00002 2.09798 A31 2.08019 0.00002 -0.00000 -0.00000 -0.00001 2.08018 A32 2.10153 -0.00001 -0.00003 0.00002 -0.00001 2.10152 A33 2.10145 -0.00001 0.00003 -0.00001 0.00002 2.10147 A34 2.10718 -0.00000 -0.00002 0.00003 0.00001 2.10719 A35 2.09837 0.00000 0.00003 -0.00002 0.00001 2.09838 A36 2.07762 0.00000 -0.00001 -0.00001 -0.00002 2.07760 A37 2.09304 -0.00003 0.00004 -0.00002 0.00001 2.09305 A38 2.09864 0.00001 0.00002 -0.00006 -0.00004 2.09860 A39 2.09140 0.00002 -0.00006 0.00008 0.00003 2.09142 D1 3.11002 0.00073 0.00012 -0.00014 -0.00002 3.11000 D2 0.03501 -0.00064 0.00020 -0.00041 -0.00022 0.03479 D3 -0.02898 0.00081 0.00010 -0.00013 -0.00003 -0.02901 D4 -3.10399 -0.00056 0.00017 -0.00040 -0.00023 -3.10421 D5 -0.01646 0.00026 -0.00008 0.00016 0.00007 -0.01639 D6 3.13262 0.00017 -0.00007 0.00005 -0.00001 3.13261 D7 3.12255 0.00017 -0.00006 0.00014 0.00008 3.12263 D8 -0.01156 0.00009 -0.00004 0.00004 -0.00000 -0.01156 D9 -0.31416 -0.00366 -0.00000 0.00000 -0.00000 -0.31416 D10 2.66148 -0.00214 -0.00122 0.00102 -0.00020 2.66128 D11 2.76072 -0.00228 -0.00007 0.00026 0.00019 2.76091 D12 -0.54683 -0.00076 -0.00129 0.00129 -0.00001 -0.54683 D13 -0.03371 0.00064 -0.00020 0.00041 0.00021 -0.03350 D14 3.12397 0.00056 -0.00019 0.00046 0.00028 3.12425 D15 -3.10943 -0.00072 -0.00014 0.00016 0.00002 -3.10940 D16 0.04826 -0.00080 -0.00012 0.00021 0.00009 0.04835 D17 -0.10713 0.00086 -0.00049 0.00094 0.00045 -0.10668 D18 3.04944 0.00078 -0.00032 0.00077 0.00045 3.04989 D19 -3.10054 -0.00048 0.00061 0.00001 0.00062 -3.09991 D20 0.05603 -0.00057 0.00078 -0.00016 0.00063 0.05666 D21 -3.09331 -0.00076 0.00082 -0.00055 0.00027 -3.09304 D22 0.04747 -0.00085 0.00069 -0.00050 0.00019 0.04766 D23 -0.09781 0.00057 -0.00024 0.00034 0.00010 -0.09771 D24 3.04297 0.00048 -0.00036 0.00039 0.00002 3.04299 D25 0.00795 0.00034 -0.00099 -0.00008 -0.00108 0.00687 D26 2.14894 0.00014 -0.00116 -0.00007 -0.00123 2.14771 D27 -2.11459 0.00013 -0.00115 -0.00012 -0.00128 -2.11587 D28 -3.11881 0.00025 -0.00082 -0.00025 -0.00107 -3.11988 D29 -0.97782 0.00006 -0.00099 -0.00023 -0.00122 -0.97904 D30 1.04183 0.00005 -0.00098 -0.00029 -0.00127 1.04056 D31 -0.06274 -0.00000 0.00082 0.00028 0.00109 -0.06164 D32 1.99875 -0.00009 0.00095 0.00027 0.00122 1.99997 D33 -2.13638 -0.00009 0.00097 0.00037 0.00134 -2.13504 D34 -2.13771 0.00009 0.00095 0.00032 0.00127 -2.13644 D35 -0.07622 0.00000 0.00109 0.00031 0.00140 -0.07482 D36 2.07183 -0.00000 0.00111 0.00041 0.00152 2.07335 D37 1.99807 0.00009 0.00095 0.00039 0.00134 1.99941 D38 -2.22362 0.00000 0.00109 0.00038 0.00147 -2.22216 D39 -0.07557 0.00000 0.00111 0.00048 0.00158 -0.07399 D40 0.09805 -0.00034 -0.00039 -0.00038 -0.00077 0.09729 D41 -3.04273 -0.00025 -0.00027 -0.00043 -0.00069 -3.04342 D42 -2.02380 -0.00014 -0.00052 -0.00045 -0.00097 -2.02477 D43 1.11860 -0.00006 -0.00040 -0.00050 -0.00090 1.11771 D44 2.23844 -0.00014 -0.00053 -0.00048 -0.00101 2.23743 D45 -0.90234 -0.00005 -0.00041 -0.00053 -0.00094 -0.90328 D46 -0.00365 0.00013 -0.00003 0.00010 0.00007 -0.00358 D47 -3.13879 -0.00004 -0.00002 0.00008 0.00006 -3.13873 D48 3.13035 0.00022 -0.00005 0.00021 0.00016 3.13051 D49 -0.00478 0.00005 -0.00004 0.00018 0.00015 -0.00463 D50 0.00501 -0.00013 0.00003 -0.00011 -0.00008 0.00493 D51 -3.13121 -0.00022 0.00010 -0.00027 -0.00017 -3.13138 D52 3.14014 0.00004 0.00002 -0.00008 -0.00006 3.14008 D53 0.00392 -0.00004 0.00009 -0.00024 -0.00015 0.00377 D54 0.01377 -0.00026 0.00009 -0.00015 -0.00007 0.01371 D55 3.13934 -0.00017 0.00007 -0.00020 -0.00013 3.13921 D56 -3.13313 -0.00017 0.00001 0.00001 0.00002 -3.13311 D57 -0.00756 -0.00009 0.00000 -0.00004 -0.00004 -0.00760 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002180 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-3.552660D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192565 -0.297987 2.052438 2 6 0 -0.002215 0.006093 1.386360 3 7 0 1.245380 0.063193 2.100135 4 6 0 1.365485 0.190552 3.501215 5 8 0 0.459625 0.371606 4.275057 6 6 0 2.831013 0.083592 3.880449 7 6 0 3.577494 -0.110448 2.566560 8 6 0 2.500495 -0.195565 1.501718 9 8 0 2.687588 -0.444105 0.338146 10 1 0 4.238693 0.721337 2.316461 11 1 0 4.176474 -1.020319 2.523020 12 1 0 3.112245 0.985734 4.424778 13 1 0 2.942001 -0.754525 4.570482 14 6 0 -2.392601 -0.311044 1.351359 15 6 0 -2.429260 -0.006177 -0.003369 16 6 0 -1.246770 0.319023 -0.657064 17 6 0 -0.038542 0.335360 0.027708 18 1 0 0.869900 0.587460 -0.494066 19 1 0 -1.257193 0.568839 -1.711185 20 1 0 -3.368886 -0.015910 -0.542348 21 1 0 -3.305956 -0.556830 1.879642 22 1 0 -1.185204 -0.519879 3.106420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397518 0.000000 3 N 2.465016 1.438482 0.000000 4 C 2.980142 2.525320 1.411974 0.000000 5 O 2.849232 2.948130 2.332985 1.205070 0.000000 6 C 4.435810 3.775403 2.384149 1.517574 2.421187 7 C 4.801350 3.771044 2.384630 2.420158 3.587819 8 C 3.735302 2.513470 1.414345 2.331378 3.489735 9 O 4.244495 2.921724 2.332792 3.486510 4.596572 10 H 5.532387 4.400224 3.072438 3.152888 4.270804 11 H 5.437812 4.450501 3.153434 3.213213 4.338439 12 H 5.080092 4.459994 3.120934 2.129895 2.726896 13 H 4.862470 4.402906 3.106413 2.126477 2.741831 14 C 1.389881 2.411586 3.733045 4.358519 4.141161 15 C 2.416797 2.796792 4.234681 5.169226 5.176225 16 C 2.779396 2.412970 3.725374 4.912399 5.219231 17 C 2.415042 1.398453 2.453056 3.749335 4.276618 18 H 3.394476 2.152807 2.673148 4.045419 4.791603 19 H 3.862696 3.389165 4.587451 5.847278 6.230687 20 H 3.398360 3.880061 5.317934 6.229550 6.165635 21 H 2.136183 3.387464 4.598663 5.001043 4.558465 22 H 1.077111 2.152839 2.694499 2.677049 2.205883 6 7 8 9 10 6 C 0.000000 7 C 1.523546 0.000000 8 C 2.417754 1.516925 0.000000 9 O 3.584264 2.422620 1.204440 0.000000 10 H 2.198714 1.091604 2.127405 2.770905 0.000000 11 H 2.207147 1.090201 2.128893 2.706008 1.754966 12 H 1.090525 2.207045 3.211540 4.350326 2.404952 13 H 1.091285 2.198725 3.150346 4.251324 2.990015 14 C 5.817059 6.095817 4.896768 5.181952 6.780214 15 C 6.539310 6.534256 5.157872 5.146897 7.097358 16 C 6.105143 5.818052 4.355128 4.129405 6.252521 17 C 4.810545 4.440746 2.983503 2.852318 4.866427 18 H 4.820398 4.145548 2.693533 2.249599 4.389277 19 H 6.943722 6.491127 5.002727 4.559289 6.815421 20 H 7.616416 7.610942 6.217726 6.135104 8.160367 21 H 6.486582 6.932027 5.829941 6.189627 7.664610 22 H 4.134404 4.810653 4.032943 4.761050 5.619904 11 12 13 14 15 11 H 0.000000 12 H 2.962012 0.000000 13 H 2.405549 1.754626 0.000000 14 C 6.710336 6.436682 6.246392 0.000000 15 C 7.144708 7.162447 7.094405 1.389091 0.000000 16 C 6.427936 6.728346 6.784213 2.396596 1.389732 17 C 5.082402 5.448364 5.541505 2.776956 2.415191 18 H 4.756175 5.420495 5.634197 3.854454 3.387868 19 H 7.069559 7.544259 7.670976 3.382680 2.149657 20 H 8.205960 8.226828 8.155604 2.150898 1.083278 21 H 7.524328 7.074639 6.805635 1.083380 2.148847 22 H 5.416493 4.740571 4.385472 2.140481 3.388562 16 17 18 19 20 16 C 0.000000 17 C 1.388883 0.000000 18 H 2.139842 1.077529 0.000000 19 H 1.083369 2.136205 2.450766 0.000000 20 H 2.151445 3.396991 4.281787 2.483417 0.000000 21 H 3.382639 3.860267 4.937780 4.284694 2.482457 22 H 3.856340 3.394810 4.291055 4.939616 4.282051 21 22 21 H 0.000000 22 H 2.450293 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6170665 0.6197179 0.4602311 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.5636536207 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000004 0.000361 0.000002 Rot= 1.000000 -0.000072 0.000002 -0.000032 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890999213 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577430 -0.003786427 -0.000700818 2 6 -0.000841512 0.007906063 0.000841890 3 7 0.000247335 -0.008141407 0.000228578 4 6 0.000031935 0.004015559 -0.000374903 5 8 0.000000532 -0.000000753 0.000009163 6 6 -0.000004287 -0.000000770 -0.000003033 7 6 0.000009242 0.000000770 0.000003613 8 6 -0.000013840 0.000002267 0.000006800 9 8 0.000004648 -0.000000205 -0.000003298 10 1 -0.000001152 -0.000001099 -0.000000594 11 1 -0.000001456 0.000000366 -0.000000424 12 1 -0.000000924 -0.000000190 0.000003192 13 1 0.000000202 0.000000863 0.000000351 14 6 -0.000003040 0.000002127 -0.000003211 15 6 -0.000003689 -0.000004097 0.000005063 16 6 0.000011497 0.000004925 0.000002472 17 6 -0.000009592 0.000003179 -0.000013605 18 1 0.000000240 -0.000000485 0.000003339 19 1 -0.000001457 -0.000000229 0.000000153 20 1 0.000000243 0.000001778 -0.000000647 21 1 -0.000000123 -0.000000955 -0.000001101 22 1 -0.000002229 -0.000001282 -0.000002980 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141407 RMS 0.001565478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003658736 RMS 0.000521392 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 58 out of 61 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= -3.93D-08 DEPred=-3.55D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.66D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00058 0.00611 0.00867 0.01692 0.01826 Eigenvalues --- 0.02033 0.02121 0.02220 0.02282 0.02324 Eigenvalues --- 0.02659 0.02773 0.02835 0.03544 0.03547 Eigenvalues --- 0.04727 0.04866 0.05061 0.07356 0.08546 Eigenvalues --- 0.08939 0.10276 0.12653 0.13951 0.14583 Eigenvalues --- 0.15320 0.15933 0.18328 0.19534 0.21111 Eigenvalues --- 0.21647 0.22473 0.23448 0.24412 0.24767 Eigenvalues --- 0.26692 0.28112 0.30281 0.30920 0.34419 Eigenvalues --- 0.34523 0.34645 0.34759 0.34849 0.35587 Eigenvalues --- 0.35645 0.35720 0.35892 0.36313 0.37960 Eigenvalues --- 0.40609 0.42807 0.45780 0.47242 0.48592 Eigenvalues --- 0.50075 0.58604 0.91929 0.969611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.49826364D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30529 -0.28641 -0.01888 Iteration 1 RMS(Cart)= 0.00016898 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64093 -0.00001 -0.00000 0.00000 -0.00000 2.64093 R2 2.62649 0.00000 0.00001 0.00000 0.00001 2.62650 R3 2.03545 -0.00000 0.00000 -0.00001 -0.00000 2.03544 R4 2.71834 0.00001 0.00000 0.00002 0.00002 2.71835 R5 2.64269 -0.00001 0.00000 0.00002 0.00002 2.64271 R6 2.66824 -0.00003 -0.00000 0.00000 0.00000 2.66825 R7 2.67272 -0.00004 -0.00005 0.00002 -0.00003 2.67270 R8 2.27725 0.00001 0.00000 0.00001 0.00001 2.27726 R9 2.86780 0.00002 -0.00002 -0.00000 -0.00002 2.86778 R10 2.87908 0.00004 -0.00001 0.00001 -0.00000 2.87908 R11 2.06079 0.00000 0.00001 0.00000 0.00001 2.06080 R12 2.06223 -0.00000 -0.00000 -0.00000 -0.00001 2.06222 R13 2.86657 0.00001 0.00003 -0.00001 0.00002 2.86660 R14 2.06283 -0.00000 -0.00000 -0.00001 -0.00001 2.06282 R15 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 R16 2.27606 0.00000 0.00001 0.00000 0.00001 2.27607 R17 2.62500 0.00001 -0.00001 -0.00000 -0.00001 2.62499 R18 2.04729 0.00000 0.00000 -0.00000 0.00000 2.04729 R19 2.62621 0.00002 -0.00000 0.00001 0.00001 2.62622 R20 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R21 2.62461 -0.00001 -0.00000 -0.00001 -0.00002 2.62459 R22 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R23 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03623 A1 2.09099 -0.00003 0.00001 0.00000 0.00001 2.09100 A2 2.10062 0.00002 0.00001 0.00001 0.00001 2.10064 A3 2.09157 0.00001 -0.00001 -0.00001 -0.00002 2.09155 A4 2.10700 0.00000 -0.00003 0.00002 -0.00001 2.10698 A5 2.08536 0.00007 -0.00000 -0.00001 -0.00001 2.08535 A6 2.08893 0.00000 0.00004 -0.00002 0.00002 2.08895 A7 2.17697 0.00003 -0.00000 0.00004 0.00004 2.17701 A8 2.15610 0.00002 0.00001 -0.00002 -0.00001 2.15609 A9 1.93998 0.00014 0.00000 -0.00001 -0.00001 1.93997 A10 2.19791 0.00005 0.00001 0.00002 0.00003 2.19794 A11 1.90049 -0.00007 -0.00000 0.00001 0.00001 1.90050 A12 2.18468 0.00002 -0.00000 -0.00003 -0.00004 2.18464 A13 1.84069 0.00001 0.00002 -0.00000 0.00001 1.84070 A14 1.89175 0.00000 -0.00003 0.00000 -0.00003 1.89171 A15 1.88637 -0.00001 0.00003 -0.00001 0.00003 1.88639 A16 1.99266 -0.00018 -0.00002 0.00001 -0.00000 1.99266 A17 1.97975 0.00017 0.00001 0.00001 0.00002 1.97977 A18 1.86868 -0.00000 -0.00001 -0.00001 -0.00002 1.86866 A19 1.83864 0.00003 -0.00002 0.00000 -0.00002 1.83862 A20 1.97938 -0.00018 0.00005 0.00001 0.00005 1.97944 A21 1.99318 0.00017 -0.00003 0.00000 -0.00003 1.99315 A22 1.88807 -0.00000 0.00001 -0.00001 0.00000 1.88807 A23 1.89148 -0.00002 -0.00002 -0.00000 -0.00003 1.89146 A24 1.86921 0.00001 0.00002 -0.00000 0.00001 1.86922 A25 1.89946 -0.00006 0.00002 0.00001 0.00003 1.89949 A26 2.19487 0.00003 -0.00001 0.00002 0.00001 2.19488 A27 2.18885 0.00003 -0.00001 -0.00003 -0.00003 2.18881 A28 2.10908 -0.00000 -0.00000 0.00000 -0.00000 2.10908 A29 2.07610 0.00000 -0.00001 0.00000 -0.00000 2.07610 A30 2.09798 0.00000 0.00001 -0.00001 0.00000 2.09799 A31 2.08018 0.00002 -0.00000 0.00000 -0.00000 2.08018 A32 2.10152 -0.00001 -0.00000 0.00001 0.00001 2.10152 A33 2.10147 -0.00001 0.00000 -0.00001 -0.00000 2.10146 A34 2.10719 -0.00000 0.00000 -0.00000 0.00000 2.10720 A35 2.09838 -0.00000 -0.00000 -0.00001 -0.00001 2.09837 A36 2.07760 0.00000 -0.00000 0.00001 0.00001 2.07761 A37 2.09305 -0.00003 -0.00000 0.00000 0.00000 2.09305 A38 2.09860 0.00002 -0.00001 -0.00001 -0.00003 2.09857 A39 2.09142 0.00002 0.00001 0.00001 0.00002 2.09145 D1 3.11000 0.00073 -0.00002 -0.00010 -0.00012 3.10987 D2 0.03479 -0.00064 -0.00008 0.00007 -0.00001 0.03478 D3 -0.02901 0.00081 -0.00002 -0.00010 -0.00012 -0.02913 D4 -3.10421 -0.00055 -0.00009 0.00008 -0.00001 -3.10422 D5 -0.01639 0.00026 0.00003 -0.00003 -0.00000 -0.01639 D6 3.13261 0.00017 0.00000 -0.00001 -0.00001 3.13260 D7 3.12263 0.00017 0.00003 -0.00003 -0.00000 3.12262 D8 -0.01156 0.00009 0.00000 -0.00002 -0.00001 -0.01157 D9 -0.31416 -0.00366 -0.00000 0.00000 -0.00000 -0.31416 D10 2.66128 -0.00213 0.00006 0.00008 0.00014 2.66142 D11 2.76091 -0.00229 0.00007 -0.00018 -0.00011 2.76080 D12 -0.54683 -0.00076 0.00012 -0.00010 0.00002 -0.54681 D13 -0.03350 0.00064 0.00008 -0.00007 0.00002 -0.03348 D14 3.12425 0.00055 0.00010 -0.00009 0.00001 3.12425 D15 -3.10940 -0.00071 0.00002 0.00011 0.00013 -3.10927 D16 0.04835 -0.00080 0.00004 0.00008 0.00012 0.04846 D17 -0.10668 0.00086 0.00018 0.00004 0.00022 -0.10646 D18 3.04989 0.00078 0.00017 0.00006 0.00023 3.05012 D19 -3.09991 -0.00049 0.00013 -0.00003 0.00010 -3.09981 D20 0.05666 -0.00057 0.00012 -0.00001 0.00011 0.05677 D21 -3.09304 -0.00076 0.00000 -0.00006 -0.00006 -3.09310 D22 0.04766 -0.00085 -0.00001 -0.00006 -0.00007 0.04759 D23 -0.09771 0.00057 0.00005 0.00002 0.00007 -0.09764 D24 3.04299 0.00049 0.00004 0.00002 0.00006 3.04305 D25 0.00687 0.00034 -0.00023 -0.00001 -0.00024 0.00663 D26 2.14771 0.00014 -0.00026 0.00001 -0.00025 2.14746 D27 -2.11587 0.00013 -0.00028 -0.00001 -0.00028 -2.11615 D28 -3.11988 0.00026 -0.00025 0.00002 -0.00023 -3.12012 D29 -0.97904 0.00006 -0.00028 0.00003 -0.00025 -0.97929 D30 1.04056 0.00006 -0.00029 0.00002 -0.00028 1.04029 D31 -0.06164 -0.00000 0.00026 0.00001 0.00027 -0.06137 D32 1.99997 -0.00009 0.00028 0.00001 0.00029 2.00027 D33 -2.13504 -0.00009 0.00032 0.00002 0.00033 -2.13471 D34 -2.13644 0.00009 0.00030 0.00001 0.00031 -2.13614 D35 -0.07482 0.00000 0.00032 0.00001 0.00033 -0.07450 D36 2.07335 -0.00000 0.00036 0.00001 0.00037 2.07371 D37 1.99941 0.00009 0.00032 0.00001 0.00032 1.99973 D38 -2.22216 0.00000 0.00034 0.00000 0.00035 -2.22181 D39 -0.07399 -0.00000 0.00038 0.00001 0.00038 -0.07360 D40 0.09729 -0.00034 -0.00020 -0.00002 -0.00022 0.09707 D41 -3.04342 -0.00026 -0.00019 -0.00002 -0.00020 -3.04362 D42 -2.02477 -0.00014 -0.00025 -0.00003 -0.00027 -2.02504 D43 1.11771 -0.00006 -0.00024 -0.00002 -0.00026 1.11745 D44 2.23743 -0.00013 -0.00026 -0.00002 -0.00027 2.23715 D45 -0.90328 -0.00005 -0.00025 -0.00001 -0.00026 -0.90354 D46 -0.00358 0.00013 0.00003 -0.00002 0.00001 -0.00358 D47 -3.13873 -0.00004 0.00002 0.00002 0.00004 -3.13869 D48 3.13051 0.00022 0.00005 -0.00004 0.00002 3.13053 D49 -0.00463 0.00004 0.00005 -0.00000 0.00005 -0.00459 D50 0.00493 -0.00013 -0.00003 0.00003 0.00000 0.00493 D51 -3.13138 -0.00021 -0.00006 0.00004 -0.00002 -3.13140 D52 3.14008 0.00004 -0.00002 -0.00001 -0.00003 3.14005 D53 0.00377 -0.00004 -0.00006 0.00000 -0.00005 0.00372 D54 0.01371 -0.00025 -0.00003 0.00002 -0.00001 0.01370 D55 3.13921 -0.00017 -0.00005 0.00004 -0.00000 3.13921 D56 -3.13311 -0.00017 0.00001 0.00000 0.00001 -3.13310 D57 -0.00760 -0.00009 -0.00001 0.00003 0.00002 -0.00758 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-7.181544D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3899 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0771 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4385 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3985 -DE/DX = 0.0 ! ! R6 R(3,4) 1.412 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4143 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2051 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5176 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5235 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0913 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5169 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0916 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0902 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2044 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3891 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3897 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3889 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0834 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0775 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.805 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3568 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.8381 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.722 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.4823 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 119.6869 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.7311 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.5353 -DE/DX = 0.0 ! ! A9 A(4,3,8) 111.1529 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 125.9311 -DE/DX = 0.0 ! ! A11 A(3,4,6) 108.8901 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 125.1728 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4638 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3892 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.0808 -DE/DX = 0.0 ! ! A16 A(7,6,12) 114.171 -DE/DX = -0.0002 ! ! A17 A(7,6,13) 113.4316 -DE/DX = 0.0002 ! ! A18 A(12,6,13) 107.0674 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3464 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.4103 -DE/DX = -0.0002 ! ! A21 A(6,7,11) 114.2005 -DE/DX = 0.0002 ! ! A22 A(8,7,10) 108.1783 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.374 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0977 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.8312 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 125.7571 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.4117 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.8414 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.9516 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2057 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.1856 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.4081 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.4052 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.7332 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2285 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.0377 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.9228 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2409 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.8298 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.1896 -DE/DX = 0.0007 ! ! D2 D(14,1,2,17) 1.9933 -DE/DX = -0.0006 ! ! D3 D(22,1,2,3) -1.6621 -DE/DX = 0.0008 ! ! D4 D(22,1,2,17) -177.8584 -DE/DX = -0.0006 ! ! D5 D(2,1,14,15) -0.9391 -DE/DX = 0.0003 ! ! D6 D(2,1,14,21) 179.4852 -DE/DX = 0.0002 ! ! D7 D(22,1,14,15) 178.9134 -DE/DX = 0.0002 ! ! D8 D(22,1,14,21) -0.6624 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -18.0001 -DE/DX = -0.0037 ! ! D10 D(1,2,3,8) 152.4803 -DE/DX = -0.0021 ! ! D11 D(17,2,3,4) 158.1885 -DE/DX = -0.0023 ! ! D12 D(17,2,3,8) -31.3311 -DE/DX = -0.0008 ! ! D13 D(1,2,17,16) -1.9194 -DE/DX = 0.0006 ! ! D14 D(1,2,17,18) 179.0062 -DE/DX = 0.0005 ! ! D15 D(3,2,17,16) -178.1556 -DE/DX = -0.0007 ! ! D16 D(3,2,17,18) 2.77 -DE/DX = -0.0008 ! ! D17 D(2,3,4,5) -6.1123 -DE/DX = 0.0009 ! ! D18 D(2,3,4,6) 174.746 -DE/DX = 0.0008 ! ! D19 D(8,3,4,5) -177.612 -DE/DX = -0.0005 ! ! D20 D(8,3,4,6) 3.2463 -DE/DX = -0.0006 ! ! D21 D(2,3,8,7) -177.2184 -DE/DX = -0.0008 ! ! D22 D(2,3,8,9) 2.7307 -DE/DX = -0.0008 ! ! D23 D(4,3,8,7) -5.5985 -DE/DX = 0.0006 ! ! D24 D(4,3,8,9) 174.3507 -DE/DX = 0.0005 ! ! D25 D(3,4,6,7) 0.3935 -DE/DX = 0.0003 ! ! D26 D(3,4,6,12) 123.0548 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -121.2303 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -178.7562 -DE/DX = 0.0003 ! ! D29 D(5,4,6,12) -56.095 -DE/DX = 0.0001 ! ! D30 D(5,4,6,13) 59.6199 -DE/DX = 0.0001 ! ! D31 D(4,6,7,8) -3.5318 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 114.5901 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -122.3289 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -122.409 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -4.2871 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 118.7939 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 114.5578 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -127.3203 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -4.2392 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 5.5742 -DE/DX = -0.0003 ! ! D41 D(6,7,8,9) -174.3752 -DE/DX = -0.0003 ! ! D42 D(10,7,8,3) -116.0108 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 64.0398 -DE/DX = -0.0001 ! ! D44 D(11,7,8,3) 128.1951 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -51.7542 -DE/DX = -0.0001 ! ! D46 D(1,14,15,16) -0.2052 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.8359 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.3653 -DE/DX = 0.0002 ! ! D49 D(21,14,15,20) -0.2655 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.2825 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.4148 -DE/DX = -0.0002 ! ! D52 D(20,15,16,17) 179.9132 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.216 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.7855 -DE/DX = -0.0003 ! ! D55 D(15,16,17,18) 179.8637 -DE/DX = -0.0002 ! ! D56 D(19,16,17,2) -179.5138 -DE/DX = -0.0002 ! ! D57 D(19,16,17,18) -0.4355 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01571784 RMS(Int)= 0.00735004 Iteration 2 RMS(Cart)= 0.00019711 RMS(Int)= 0.00734946 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00734946 Iteration 1 RMS(Cart)= 0.00919939 RMS(Int)= 0.00430697 Iteration 2 RMS(Cart)= 0.00538873 RMS(Int)= 0.00480047 Iteration 3 RMS(Cart)= 0.00315663 RMS(Int)= 0.00546466 Iteration 4 RMS(Cart)= 0.00184912 RMS(Int)= 0.00594090 Iteration 5 RMS(Cart)= 0.00108319 RMS(Int)= 0.00624260 Iteration 6 RMS(Cart)= 0.00063453 RMS(Int)= 0.00642594 Iteration 7 RMS(Cart)= 0.00037170 RMS(Int)= 0.00653540 Iteration 8 RMS(Cart)= 0.00021774 RMS(Int)= 0.00660020 Iteration 9 RMS(Cart)= 0.00012755 RMS(Int)= 0.00663837 Iteration 10 RMS(Cart)= 0.00007472 RMS(Int)= 0.00666081 Iteration 11 RMS(Cart)= 0.00004377 RMS(Int)= 0.00667398 Iteration 12 RMS(Cart)= 0.00002564 RMS(Int)= 0.00668170 Iteration 13 RMS(Cart)= 0.00001502 RMS(Int)= 0.00668623 Iteration 14 RMS(Cart)= 0.00000880 RMS(Int)= 0.00668889 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00669044 Iteration 16 RMS(Cart)= 0.00000302 RMS(Int)= 0.00669135 Iteration 17 RMS(Cart)= 0.00000177 RMS(Int)= 0.00669188 Iteration 18 RMS(Cart)= 0.00000104 RMS(Int)= 0.00669220 Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.00669238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195487 -0.262682 2.058588 2 6 0 0.000663 -0.006192 1.382132 3 7 0 1.246286 0.075126 2.097059 4 6 0 1.362920 0.153420 3.502660 5 8 0 0.452370 0.290486 4.280150 6 6 0 2.828882 0.061543 3.882967 7 6 0 3.581109 -0.084126 2.566881 8 6 0 2.506990 -0.158429 1.498435 9 8 0 2.700234 -0.379097 0.330221 10 1 0 4.232086 0.761560 2.337323 11 1 0 4.191974 -0.984956 2.504098 12 1 0 3.091526 0.950723 4.457217 13 1 0 2.953958 -0.796348 4.545836 14 6 0 -2.396994 -0.275411 1.360024 15 6 0 -2.431398 -0.008265 -0.002424 16 6 0 -1.245452 0.282930 -0.665252 17 6 0 -0.035993 0.298198 0.017347 18 1 0 0.874357 0.528187 -0.511313 19 1 0 -1.254146 0.508847 -1.724794 20 1 0 -3.372185 -0.016273 -0.539404 21 1 0 -3.313529 -0.488753 1.896925 22 1 0 -1.190965 -0.450486 3.119240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397911 0.000000 3 N 2.465330 1.438509 0.000000 4 C 2.967142 2.525442 1.412604 0.000000 5 O 2.820774 2.947976 2.332932 1.205147 0.000000 6 C 4.430466 3.775922 2.386265 1.517274 2.420326 7 C 4.806882 3.772174 2.386942 2.419188 3.586730 8 C 3.746062 2.513638 1.415017 2.328748 3.487252 9 O 4.263502 2.921174 2.332809 3.483728 4.593819 10 H 5.530400 4.405312 3.073096 3.155941 4.275833 11 H 5.453888 4.447906 3.156981 3.208828 4.331945 12 H 5.060064 4.463772 3.121205 2.129541 2.726245 13 H 4.867144 4.399468 3.110003 2.126424 2.740391 14 C 1.389882 2.412826 3.733576 4.348763 4.119011 15 C 2.416604 2.798557 4.235581 5.168037 5.171635 16 C 2.778398 2.414162 3.725897 4.918524 5.228734 17 C 2.413644 1.398798 2.453407 3.758368 4.290694 18 H 3.393246 2.152681 2.673425 4.060927 4.815879 19 H 3.861694 3.390103 4.587683 5.856760 6.246537 20 H 3.398278 3.881817 5.318794 6.228025 6.160310 21 H 2.136199 3.388473 4.598905 4.985975 4.524265 22 H 1.077160 2.152886 2.694683 2.652177 2.144132 6 7 8 9 10 6 C 0.000000 7 C 1.522874 0.000000 8 C 2.416195 1.516848 0.000000 9 O 3.582279 2.421900 1.204476 0.000000 10 H 2.201823 1.091630 2.127456 2.770583 0.000000 11 H 2.203284 1.090226 2.129243 2.705198 1.754919 12 H 1.090589 2.209971 3.213454 4.353576 2.414666 13 H 1.091337 2.194729 3.145373 4.243805 2.989686 14 C 5.812793 6.101705 4.907332 5.201248 6.780497 15 C 6.540006 6.538908 5.163604 5.155756 7.104159 16 C 6.110279 5.820405 4.353983 4.122825 6.264820 17 C 4.817316 4.441816 2.978069 2.836117 4.879908 18 H 4.831938 4.144480 2.678809 2.205713 4.409482 19 H 6.951128 6.492286 4.998061 4.544079 6.831062 20 H 7.616866 7.615898 6.223961 6.145092 8.167345 21 H 6.478920 6.938919 5.843488 6.215459 7.661172 22 H 4.123666 4.817884 4.048108 4.788022 5.611590 11 12 13 14 15 11 H 0.000000 12 H 2.961842 0.000000 13 H 2.395193 1.754718 0.000000 14 C 6.725092 6.420269 6.249277 0.000000 15 C 7.148820 7.163151 7.092940 1.388818 0.000000 16 C 6.420118 6.744999 6.779036 2.395734 1.389462 17 C 5.070120 5.469882 5.535797 2.775993 2.415011 18 H 4.731689 5.457166 5.626178 3.853494 3.387443 19 H 7.055154 7.569503 7.663711 3.381903 2.149392 20 H 8.210831 8.226837 8.154033 2.150808 1.083278 21 H 7.546354 7.046411 6.811222 1.083427 2.148615 22 H 5.444271 4.700351 4.397179 2.140093 3.388070 16 17 18 19 20 16 C 0.000000 17 C 1.388872 0.000000 18 H 2.139495 1.077550 0.000000 19 H 1.083394 2.136194 2.450191 0.000000 20 H 2.151361 3.396916 4.281395 2.483343 0.000000 21 H 3.381891 3.859320 4.936818 4.284053 2.482413 22 H 3.855289 3.393557 4.290020 4.938520 4.281581 21 22 21 H 0.000000 22 H 2.449653 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6186929 0.6214167 0.4587608 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.7767063337 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.64D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.001748 0.025400 -0.001489 Rot= 0.999981 -0.005306 0.000103 -0.003213 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.889957889 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139050 -0.005077825 -0.000192752 2 6 -0.001776067 0.011846028 0.001214622 3 7 0.001248037 -0.010809412 0.000744499 4 6 -0.000359022 0.004481946 -0.000484105 5 8 0.000821707 0.000136275 0.001064841 6 6 -0.000049333 -0.000109031 0.000140921 7 6 -0.000031973 -0.000068252 -0.000098781 8 6 -0.000083964 0.000475165 -0.000465164 9 8 0.000720470 -0.000202966 0.000086575 10 1 -0.000118374 0.000111024 0.000258425 11 1 0.000032265 0.000057439 -0.000334466 12 1 0.000199097 0.000036212 -0.000225119 13 1 -0.000252909 0.000153947 0.000211805 14 6 0.000183924 -0.000112291 -0.000296244 15 6 -0.000371021 0.000119502 -0.000087515 16 6 0.000096217 -0.000155295 0.000153593 17 6 0.000393559 -0.000783817 -0.001118275 18 1 -0.000393722 -0.000083832 0.000079884 19 1 0.000055638 0.000032124 0.000020104 20 1 -0.000025152 -0.000017457 -0.000031654 21 1 0.000057203 0.000014032 0.000039726 22 1 -0.000207529 -0.000043518 -0.000680918 ------------------------------------------------------------------- Cartesian Forces: Max 0.011846028 RMS 0.002190171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004539325 RMS 0.000797939 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00058 0.00615 0.00873 0.01693 0.01827 Eigenvalues --- 0.02039 0.02120 0.02221 0.02282 0.02324 Eigenvalues --- 0.02659 0.02773 0.02835 0.03546 0.03551 Eigenvalues --- 0.04739 0.04854 0.05066 0.07355 0.08545 Eigenvalues --- 0.08932 0.10275 0.12654 0.13946 0.14580 Eigenvalues --- 0.15319 0.15931 0.18254 0.19495 0.21096 Eigenvalues --- 0.21641 0.22460 0.23412 0.24407 0.24757 Eigenvalues --- 0.26685 0.28096 0.30258 0.30900 0.34413 Eigenvalues --- 0.34521 0.34645 0.34758 0.34845 0.35587 Eigenvalues --- 0.35645 0.35720 0.35890 0.36313 0.37953 Eigenvalues --- 0.40606 0.42798 0.45763 0.47242 0.48583 Eigenvalues --- 0.50061 0.58565 0.91927 0.969601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.92443186D-04 EMin= 5.82788161D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02335844 RMS(Int)= 0.00020483 Iteration 2 RMS(Cart)= 0.00048035 RMS(Int)= 0.00003790 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003790 Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000597 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000649 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000682 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64167 0.00078 0.00000 0.00184 0.00186 2.64352 R2 2.62650 0.00014 0.00000 0.00010 0.00010 2.62660 R3 2.03554 -0.00066 0.00000 -0.00155 -0.00155 2.03398 R4 2.71839 0.00196 0.00000 0.00451 0.00451 2.72290 R5 2.64335 0.00082 0.00000 0.00210 0.00212 2.64546 R6 2.66943 0.00118 0.00000 0.00241 0.00243 2.67187 R7 2.67399 0.00078 0.00000 0.00224 0.00227 2.67626 R8 2.27740 0.00008 0.00000 0.00013 0.00013 2.27753 R9 2.86723 -0.00009 0.00000 -0.00075 -0.00077 2.86646 R10 2.87782 -0.00020 0.00000 -0.00157 -0.00161 2.87621 R11 2.06091 -0.00004 0.00000 -0.00017 -0.00017 2.06074 R12 2.06233 -0.00002 0.00000 0.00002 0.00002 2.06235 R13 2.86643 -0.00029 0.00000 -0.00081 -0.00081 2.86562 R14 2.06288 -0.00004 0.00000 0.00013 0.00013 2.06302 R15 2.06023 -0.00001 0.00000 -0.00028 -0.00028 2.05995 R16 2.27613 0.00007 0.00000 0.00017 0.00017 2.27630 R17 2.62449 -0.00005 0.00000 -0.00031 -0.00032 2.62417 R18 2.04738 -0.00003 0.00000 0.00001 0.00001 2.04739 R19 2.62570 -0.00002 0.00000 -0.00027 -0.00029 2.62542 R20 2.04710 0.00004 0.00000 -0.00001 -0.00001 2.04709 R21 2.62459 -0.00004 0.00000 0.00005 0.00005 2.62463 R22 2.04732 -0.00001 0.00000 0.00007 0.00007 2.04739 R23 2.03627 -0.00039 0.00000 -0.00177 -0.00177 2.03450 A1 2.09228 0.00003 0.00000 0.00072 0.00075 2.09303 A2 2.10005 0.00021 0.00000 0.00067 0.00065 2.10070 A3 2.09086 -0.00024 0.00000 -0.00139 -0.00140 2.08946 A4 2.10692 0.00157 0.00000 0.00169 0.00152 2.10845 A5 2.08248 -0.00057 0.00000 -0.00201 -0.00213 2.08035 A6 2.08897 -0.00080 0.00000 0.00325 0.00308 2.09206 A7 2.17628 0.00176 0.00000 0.00293 0.00275 2.17902 A8 2.15544 -0.00104 0.00000 0.00454 0.00436 2.15979 A9 1.93536 -0.00039 0.00000 -0.00201 -0.00212 1.93324 A10 2.19674 0.00158 0.00000 0.00467 0.00466 2.20141 A11 1.90268 -0.00010 0.00000 0.00100 0.00102 1.90371 A12 2.18362 -0.00148 0.00000 -0.00565 -0.00566 2.17796 A13 1.84048 0.00023 0.00000 0.00005 0.00001 1.84049 A14 1.89156 0.00009 0.00000 -0.00007 -0.00006 1.89150 A15 1.88660 -0.00028 0.00000 -0.00124 -0.00123 1.88537 A16 1.99773 -0.00054 0.00000 -0.00367 -0.00366 1.99407 A17 1.97481 0.00047 0.00000 0.00486 0.00487 1.97968 A18 1.86868 0.00002 0.00000 -0.00004 -0.00004 1.86864 A19 1.83759 0.00025 0.00000 0.00054 0.00051 1.83811 A20 1.98471 -0.00054 0.00000 -0.00559 -0.00558 1.97913 A21 1.98840 0.00045 0.00000 0.00639 0.00640 1.99480 A22 1.88820 0.00007 0.00000 -0.00144 -0.00144 1.88676 A23 1.89202 -0.00029 0.00000 -0.00065 -0.00065 1.89137 A24 1.86907 0.00005 0.00000 0.00053 0.00054 1.86961 A25 1.90162 0.00009 0.00000 0.00058 0.00062 1.90224 A26 2.19382 0.00079 0.00000 0.00501 0.00498 2.19881 A27 2.18774 -0.00088 0.00000 -0.00558 -0.00560 2.18214 A28 2.10914 0.00034 0.00000 0.00174 0.00174 2.11088 A29 2.07606 -0.00024 0.00000 -0.00198 -0.00198 2.07408 A30 2.09794 -0.00010 0.00000 0.00026 0.00026 2.09820 A31 2.07962 -0.00020 0.00000 -0.00220 -0.00222 2.07740 A32 2.10178 0.00011 0.00000 0.00113 0.00114 2.10291 A33 2.10173 0.00009 0.00000 0.00111 0.00112 2.10285 A34 2.10728 0.00022 0.00000 0.00205 0.00205 2.10933 A35 2.09831 -0.00005 0.00000 0.00014 0.00014 2.09846 A36 2.07756 -0.00017 0.00000 -0.00218 -0.00218 2.07538 A37 2.09434 0.00022 0.00000 0.00039 0.00041 2.09475 A38 2.09785 0.00003 0.00000 0.00178 0.00177 2.09962 A39 2.09084 -0.00024 0.00000 -0.00212 -0.00213 2.08871 D1 3.08898 0.00120 0.00000 0.01793 0.01789 3.10687 D2 0.05298 -0.00103 0.00000 -0.01429 -0.01427 0.03871 D3 -0.05242 0.00124 0.00000 0.01828 0.01824 -0.03418 D4 -3.08842 -0.00098 0.00000 -0.01394 -0.01392 -3.10234 D5 -0.02374 0.00035 0.00000 0.00503 0.00503 -0.01871 D6 3.12765 0.00025 0.00000 0.00326 0.00326 3.13091 D7 3.11766 0.00030 0.00000 0.00469 0.00468 3.12234 D8 -0.01413 0.00020 0.00000 0.00292 0.00291 -0.01122 D9 -0.20944 -0.00454 0.00000 0.00000 -0.00000 -0.20944 D10 2.72252 -0.00246 0.00000 0.03488 0.03493 2.75745 D11 2.82616 -0.00229 0.00000 0.03203 0.03206 2.85822 D12 -0.52506 -0.00021 0.00000 0.06691 0.06699 -0.45807 D13 -0.05167 0.00106 0.00000 0.01522 0.01519 -0.03647 D14 3.10854 0.00095 0.00000 0.01249 0.01247 3.12101 D15 -3.08876 -0.00129 0.00000 -0.01658 -0.01657 -3.10533 D16 0.07144 -0.00140 0.00000 -0.01930 -0.01929 0.05215 D17 -0.13103 0.00091 0.00000 0.02079 0.02075 -0.11028 D18 3.02778 0.00094 0.00000 0.01925 0.01921 3.04699 D19 -3.08580 -0.00084 0.00000 -0.01091 -0.01088 -3.09668 D20 0.07301 -0.00081 0.00000 -0.01245 -0.01243 0.06058 D21 -3.07134 -0.00126 0.00000 -0.02571 -0.02569 -3.09703 D22 0.07176 -0.00131 0.00000 -0.02804 -0.02803 0.04373 D23 -0.11393 0.00082 0.00000 0.00536 0.00534 -0.10859 D24 3.02917 0.00077 0.00000 0.00302 0.00300 3.03217 D25 -0.00302 0.00045 0.00000 0.01421 0.01421 0.01118 D26 2.14361 -0.00001 0.00000 0.00985 0.00985 2.15345 D27 -2.11995 -0.00008 0.00000 0.00912 0.00912 -2.11083 D28 -3.12756 0.00044 0.00000 0.01256 0.01256 -3.11500 D29 -0.98093 -0.00002 0.00000 0.00820 0.00820 -0.97273 D30 1.03870 -0.00009 0.00000 0.00747 0.00747 1.04618 D31 -0.06131 0.00000 0.00000 -0.01071 -0.01071 -0.07202 D32 2.00269 -0.00004 0.00000 -0.01518 -0.01517 1.98752 D33 -2.13203 -0.00005 0.00000 -0.01381 -0.01381 -2.14584 D34 -2.13861 0.00004 0.00000 -0.00858 -0.00858 -2.14718 D35 -0.07460 -0.00001 0.00000 -0.01304 -0.01304 -0.08764 D36 2.07386 -0.00002 0.00000 -0.01167 -0.01168 2.06219 D37 1.99720 0.00006 0.00000 -0.00956 -0.00956 1.98764 D38 -2.22198 0.00001 0.00000 -0.01402 -0.01402 -2.23600 D39 -0.07351 0.00000 0.00000 -0.01265 -0.01266 -0.08617 D40 0.10678 -0.00047 0.00000 0.00394 0.00395 0.11073 D41 -3.03632 -0.00041 0.00000 0.00627 0.00627 -3.03004 D42 -2.02103 -0.00001 0.00000 0.01097 0.01098 -2.01005 D43 1.11906 0.00004 0.00000 0.01331 0.01330 1.13236 D44 2.24097 0.00005 0.00000 0.01145 0.01145 2.25242 D45 -0.90213 0.00010 0.00000 0.01378 0.01378 -0.88835 D46 -0.00734 0.00028 0.00000 0.00334 0.00334 -0.00400 D47 -3.13748 -0.00005 0.00000 -0.00074 -0.00073 -3.13821 D48 3.12433 0.00038 0.00000 0.00512 0.00512 3.12945 D49 -0.00580 0.00005 0.00000 0.00104 0.00104 -0.00476 D50 0.00873 -0.00024 0.00000 -0.00242 -0.00242 0.00631 D51 -3.12524 -0.00037 0.00000 -0.00459 -0.00459 -3.12983 D52 3.13887 0.00008 0.00000 0.00166 0.00166 3.14052 D53 0.00490 -0.00004 0.00000 -0.00051 -0.00052 0.00438 D54 0.02097 -0.00042 0.00000 -0.00687 -0.00687 0.01410 D55 -3.13916 -0.00030 0.00000 -0.00411 -0.00412 3.13991 D56 -3.12816 -0.00029 0.00000 -0.00472 -0.00472 -3.13287 D57 -0.00510 -0.00018 0.00000 -0.00196 -0.00197 -0.00706 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.079245 0.001800 NO RMS Displacement 0.023345 0.001200 NO Predicted change in Energy=-9.708184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205943 -0.240258 2.061678 2 6 0 -0.004725 0.003117 1.387329 3 7 0 1.244364 0.062861 2.103144 4 6 0 1.366796 0.131717 3.510041 5 8 0 0.462448 0.257237 4.296770 6 6 0 2.834040 0.044326 3.884802 7 6 0 3.583728 -0.067517 2.564947 8 6 0 2.508236 -0.144266 1.498665 9 8 0 2.708020 -0.349803 0.328701 10 1 0 4.213776 0.797633 2.349616 11 1 0 4.214420 -0.952648 2.481023 12 1 0 3.091693 0.925702 4.472999 13 1 0 2.965761 -0.823353 4.533511 14 6 0 -2.405184 -0.252990 1.359121 15 6 0 -2.435179 -0.004926 -0.006862 16 6 0 -1.243957 0.263321 -0.669597 17 6 0 -0.035557 0.277670 0.014944 18 1 0 0.876412 0.486252 -0.517880 19 1 0 -1.245994 0.470340 -1.733064 20 1 0 -3.374409 -0.013609 -0.546542 21 1 0 -3.323953 -0.453216 1.897265 22 1 0 -1.207592 -0.417588 3.123305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398893 0.000000 3 N 2.469332 1.440897 0.000000 4 C 2.975753 2.530517 1.413892 0.000000 5 O 2.833138 2.957647 2.336914 1.205215 0.000000 6 C 4.441422 3.781225 2.387827 1.516867 2.416504 7 C 4.819135 3.777403 2.388071 2.418198 3.584280 8 C 3.757835 2.519741 1.416217 2.329095 3.489390 9 O 4.281858 2.933297 2.336928 3.485924 4.599637 10 H 5.525711 4.399205 3.068884 3.145683 4.260973 11 H 5.483036 4.462156 3.161532 3.216160 4.340282 12 H 5.063951 4.467699 3.126233 2.129077 2.718608 13 H 4.883960 4.405145 3.107292 2.125167 2.736840 14 C 1.389938 2.414247 3.737985 4.359162 4.136838 15 C 2.417697 2.801953 4.242141 5.180955 5.194827 16 C 2.777571 2.415439 3.730954 4.929780 5.251348 17 C 2.413954 1.399918 2.458642 3.768767 4.310738 18 H 3.393838 2.153983 2.680376 4.073122 4.837837 19 H 3.860909 3.390560 4.591777 5.867835 6.270812 20 H 3.399474 3.885215 5.325387 6.241475 6.184861 21 H 2.135029 3.389033 4.601982 4.994629 4.538635 22 H 1.076337 2.153484 2.698823 2.660597 2.149754 6 7 8 9 10 6 C 0.000000 7 C 1.522025 0.000000 8 C 2.415650 1.516420 0.000000 9 O 3.580095 2.418129 1.204565 0.000000 10 H 2.197257 1.091701 2.126066 2.769118 0.000000 11 H 2.206808 1.090080 2.128279 2.695395 1.755207 12 H 1.090497 2.206637 3.214330 4.353083 2.405042 13 H 1.091348 2.197366 3.143370 4.239234 2.992413 14 C 5.823824 6.111913 4.916603 5.216894 6.774623 15 C 6.550736 6.545637 5.169467 5.165659 7.099697 16 C 6.117235 5.820504 4.352751 4.121970 6.260031 17 C 4.823364 4.440821 2.974953 2.831851 4.876258 18 H 4.838514 4.140053 2.669617 2.184141 4.411065 19 H 6.956190 6.487557 4.991599 4.534063 6.825283 20 H 7.627909 7.622331 6.229402 6.154268 8.162499 21 H 6.489894 6.950584 5.853953 6.233441 7.654189 22 H 4.138602 4.836431 4.064670 4.811073 5.609509 11 12 13 14 15 11 H 0.000000 12 H 2.959169 0.000000 13 H 2.405945 1.754626 0.000000 14 C 6.750358 6.426601 6.264911 0.000000 15 C 7.162745 7.175064 7.103166 1.388649 0.000000 16 C 6.418634 6.758913 6.780480 2.393893 1.389311 17 C 5.065326 5.483967 5.535125 2.775526 2.416304 18 H 4.712340 5.478089 5.621120 3.852075 3.386596 19 H 7.042694 7.585387 7.660449 3.380612 2.149375 20 H 8.224248 8.239452 8.164580 2.151337 1.083274 21 H 7.577418 7.049562 6.829882 1.083433 2.148624 22 H 5.486076 4.702122 4.423822 2.138613 3.387508 16 17 18 19 20 16 C 0.000000 17 C 1.388896 0.000000 18 H 2.137447 1.076613 0.000000 19 H 1.083431 2.134903 2.445717 0.000000 20 H 2.151897 3.398241 4.280206 2.484390 0.000000 21 H 3.380620 3.858870 4.935443 4.283709 2.483544 22 H 3.853708 3.393960 4.291647 4.937025 4.280896 21 22 21 H 0.000000 22 H 2.446105 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168429 0.6200883 0.4567046 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1883120869 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.59D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000326 0.012243 0.003584 Rot= 0.999997 -0.002351 -0.000099 -0.000923 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -591.890058652 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500692 -0.003933270 -0.000545536 2 6 -0.000859954 0.008431583 0.000653577 3 7 0.000505422 -0.008634526 0.000090095 4 6 -0.000241281 0.004228441 -0.000169944 5 8 -0.000036431 -0.000037438 -0.000055556 6 6 0.000064610 0.000009663 0.000023944 7 6 -0.000047180 0.000006375 -0.000022202 8 6 -0.000010227 0.000016462 -0.000074461 9 8 -0.000035240 0.000053973 -0.000003437 10 1 0.000007050 -0.000010982 0.000000114 11 1 0.000013450 -0.000001083 0.000000797 12 1 -0.000007376 -0.000006438 -0.000004826 13 1 -0.000009789 -0.000001855 -0.000014773 14 6 0.000004235 0.000001929 0.000043244 15 6 0.000015176 0.000003734 0.000014785 16 6 -0.000002765 0.000002981 -0.000048753 17 6 0.000026106 -0.000120341 0.000059126 18 1 0.000070207 0.000003732 0.000004101 19 1 -0.000002894 -0.000002387 0.000003733 20 1 0.000002508 -0.000003893 -0.000003514 21 1 -0.000002880 0.000011027 -0.000000928 22 1 0.000046561 -0.000017688 0.000050413 ------------------------------------------------------------------- Cartesian Forces: Max 0.008634526 RMS 0.001656578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003745298 RMS 0.000534750 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 59 out of 61 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= -1.01D-04 DEPred=-9.71D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.8719D+00 3.6317D-01 Trust test= 1.04D+00 RLast= 1.21D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00580 0.00839 0.01692 0.01823 Eigenvalues --- 0.02003 0.02127 0.02209 0.02280 0.02321 Eigenvalues --- 0.02659 0.02772 0.02836 0.03547 0.03550 Eigenvalues --- 0.04725 0.04866 0.05061 0.07357 0.08548 Eigenvalues --- 0.08930 0.10278 0.12687 0.13950 0.14590 Eigenvalues --- 0.15319 0.15933 0.18317 0.19527 0.21107 Eigenvalues --- 0.21661 0.22466 0.23453 0.24441 0.24779 Eigenvalues --- 0.26764 0.28165 0.30278 0.30955 0.34415 Eigenvalues --- 0.34523 0.34645 0.34758 0.34845 0.35587 Eigenvalues --- 0.35646 0.35720 0.35894 0.36342 0.37982 Eigenvalues --- 0.40717 0.42794 0.45927 0.47297 0.48623 Eigenvalues --- 0.50323 0.60102 0.91928 0.969641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80262873D-06 EMin= 5.87553874D-04 Quartic linear search produced a step of 0.06683. Iteration 1 RMS(Cart)= 0.00431453 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64352 -0.00007 0.00012 -0.00000 0.00012 2.64365 R2 2.62660 -0.00003 0.00001 -0.00011 -0.00010 2.62650 R3 2.03398 0.00005 -0.00010 0.00011 0.00001 2.03399 R4 2.72290 -0.00012 0.00030 -0.00016 0.00014 2.72304 R5 2.64546 -0.00011 0.00014 -0.00019 -0.00004 2.64542 R6 2.67187 -0.00012 0.00016 -0.00012 0.00004 2.67191 R7 2.67626 -0.00011 0.00015 -0.00044 -0.00029 2.67598 R8 2.27753 -0.00001 0.00001 -0.00003 -0.00003 2.27750 R9 2.86646 0.00007 -0.00005 0.00021 0.00016 2.86662 R10 2.87621 0.00010 -0.00011 0.00007 -0.00004 2.87617 R11 2.06074 -0.00001 -0.00001 -0.00005 -0.00006 2.06068 R12 2.06235 -0.00001 0.00000 0.00002 0.00002 2.06237 R13 2.86562 -0.00000 -0.00005 0.00003 -0.00003 2.86559 R14 2.06302 -0.00000 0.00001 -0.00001 0.00000 2.06302 R15 2.05995 0.00001 -0.00002 0.00003 0.00001 2.05996 R16 2.27630 -0.00001 0.00001 0.00006 0.00008 2.27637 R17 2.62417 0.00006 -0.00002 0.00009 0.00007 2.62423 R18 2.04739 0.00000 0.00000 0.00001 0.00001 2.04740 R19 2.62542 0.00006 -0.00002 0.00003 0.00001 2.62543 R20 2.04709 -0.00000 -0.00000 -0.00000 -0.00000 2.04709 R21 2.62463 0.00002 0.00000 0.00007 0.00007 2.62471 R22 2.04739 -0.00000 0.00000 -0.00000 0.00000 2.04739 R23 2.03450 0.00006 -0.00012 0.00011 -0.00001 2.03449 A1 2.09303 -0.00007 0.00005 -0.00008 -0.00003 2.09299 A2 2.10070 -0.00001 0.00004 -0.00030 -0.00026 2.10044 A3 2.08946 0.00008 -0.00009 0.00038 0.00029 2.08975 A4 2.10845 -0.00010 0.00010 -0.00071 -0.00062 2.10782 A5 2.08035 0.00020 -0.00014 0.00034 0.00019 2.08054 A6 2.09206 -0.00000 0.00021 0.00044 0.00064 2.09269 A7 2.17902 -0.00012 0.00018 -0.00052 -0.00036 2.17866 A8 2.15979 0.00003 0.00029 0.00080 0.00107 2.16086 A9 1.93324 0.00029 -0.00014 0.00056 0.00040 1.93364 A10 2.20141 0.00001 0.00031 -0.00012 0.00020 2.20160 A11 1.90371 -0.00015 0.00007 -0.00024 -0.00017 1.90353 A12 2.17796 0.00015 -0.00038 0.00037 -0.00001 2.17795 A13 1.84049 0.00000 0.00000 -0.00004 -0.00005 1.84044 A14 1.89150 0.00000 -0.00000 0.00021 0.00020 1.89171 A15 1.88537 -0.00001 -0.00008 -0.00023 -0.00031 1.88506 A16 1.99407 -0.00018 -0.00024 0.00038 0.00014 1.99421 A17 1.97968 0.00018 0.00033 -0.00042 -0.00009 1.97959 A18 1.86864 0.00000 -0.00000 0.00009 0.00009 1.86872 A19 1.83811 0.00005 0.00003 0.00010 0.00013 1.83824 A20 1.97913 -0.00020 -0.00037 0.00012 -0.00025 1.97888 A21 1.99480 0.00018 0.00043 -0.00021 0.00022 1.99502 A22 1.88676 -0.00000 -0.00010 -0.00013 -0.00023 1.88653 A23 1.89137 -0.00003 -0.00004 0.00025 0.00020 1.89157 A24 1.86961 0.00000 0.00004 -0.00012 -0.00008 1.86953 A25 1.90224 -0.00013 0.00004 -0.00010 -0.00006 1.90218 A26 2.19881 0.00002 0.00033 -0.00004 0.00029 2.19910 A27 2.18214 0.00011 -0.00037 0.00014 -0.00023 2.18190 A28 2.11088 -0.00003 0.00012 -0.00014 -0.00003 2.11085 A29 2.07408 0.00002 -0.00013 0.00019 0.00006 2.07413 A30 2.09820 0.00002 0.00002 -0.00004 -0.00002 2.09818 A31 2.07740 0.00005 -0.00015 0.00018 0.00003 2.07742 A32 2.10291 -0.00002 0.00008 -0.00010 -0.00002 2.10289 A33 2.10285 -0.00003 0.00007 -0.00008 -0.00000 2.10285 A34 2.10933 -0.00004 0.00014 -0.00005 0.00009 2.10942 A35 2.09846 0.00002 0.00001 -0.00004 -0.00003 2.09843 A36 2.07538 0.00002 -0.00015 0.00008 -0.00006 2.07532 A37 2.09475 -0.00008 0.00003 -0.00021 -0.00018 2.09457 A38 2.09962 0.00000 0.00012 -0.00020 -0.00008 2.09953 A39 2.08871 0.00008 -0.00014 0.00041 0.00027 2.08898 D1 3.10687 0.00076 0.00120 -0.00004 0.00115 3.10802 D2 0.03871 -0.00068 -0.00095 -0.00125 -0.00220 0.03651 D3 -0.03418 0.00085 0.00122 0.00003 0.00125 -0.03293 D4 -3.10234 -0.00059 -0.00093 -0.00118 -0.00211 -3.10444 D5 -0.01871 0.00028 0.00034 0.00073 0.00106 -0.01765 D6 3.13091 0.00019 0.00022 0.00047 0.00069 3.13161 D7 3.12234 0.00019 0.00031 0.00066 0.00097 3.12331 D8 -0.01122 0.00010 0.00019 0.00040 0.00060 -0.01062 D9 -0.20944 -0.00375 -0.00000 0.00000 0.00000 -0.20944 D10 2.75745 -0.00212 0.00233 0.00659 0.00893 2.76638 D11 2.85822 -0.00229 0.00214 0.00122 0.00336 2.86158 D12 -0.45807 -0.00067 0.00448 0.00781 0.01229 -0.44578 D13 -0.03647 0.00067 0.00102 0.00105 0.00206 -0.03441 D14 3.12101 0.00058 0.00083 0.00083 0.00166 3.12267 D15 -3.10533 -0.00075 -0.00111 -0.00010 -0.00121 -3.10654 D16 0.05215 -0.00084 -0.00129 -0.00032 -0.00161 0.05054 D17 -0.11028 0.00093 0.00139 0.00300 0.00438 -0.10590 D18 3.04699 0.00082 0.00128 0.00217 0.00345 3.05043 D19 -3.09668 -0.00050 -0.00073 -0.00289 -0.00362 -3.10030 D20 0.06058 -0.00060 -0.00083 -0.00372 -0.00455 0.05603 D21 -3.09703 -0.00079 -0.00172 -0.00240 -0.00412 -3.10115 D22 0.04373 -0.00086 -0.00187 -0.00189 -0.00377 0.03996 D23 -0.10859 0.00060 0.00036 0.00328 0.00363 -0.10496 D24 3.03217 0.00053 0.00020 0.00378 0.00398 3.03615 D25 0.01118 0.00036 0.00095 0.00265 0.00360 0.01478 D26 2.15345 0.00015 0.00066 0.00319 0.00385 2.15730 D27 -2.11083 0.00015 0.00061 0.00328 0.00389 -2.10694 D28 -3.11500 0.00026 0.00084 0.00184 0.00267 -3.11232 D29 -0.97273 0.00005 0.00055 0.00238 0.00292 -0.96980 D30 1.04618 0.00005 0.00050 0.00247 0.00297 1.04914 D31 -0.07202 -0.00001 -0.00072 -0.00068 -0.00139 -0.07342 D32 1.98752 -0.00009 -0.00101 -0.00071 -0.00172 1.98580 D33 -2.14584 -0.00011 -0.00092 -0.00094 -0.00186 -2.14770 D34 -2.14718 0.00009 -0.00057 -0.00112 -0.00169 -2.14888 D35 -0.08764 0.00001 -0.00087 -0.00115 -0.00202 -0.08966 D36 2.06219 -0.00001 -0.00078 -0.00138 -0.00216 2.06003 D37 1.98764 0.00008 -0.00064 -0.00121 -0.00185 1.98579 D38 -2.23600 0.00000 -0.00094 -0.00124 -0.00217 -2.23817 D39 -0.08617 -0.00002 -0.00085 -0.00147 -0.00231 -0.08849 D40 0.11073 -0.00036 0.00026 -0.00150 -0.00124 0.10949 D41 -3.03004 -0.00029 0.00042 -0.00200 -0.00158 -3.03163 D42 -2.01005 -0.00015 0.00073 -0.00163 -0.00090 -2.01095 D43 1.13236 -0.00008 0.00089 -0.00213 -0.00125 1.13112 D44 2.25242 -0.00013 0.00077 -0.00155 -0.00079 2.25163 D45 -0.88835 -0.00006 0.00092 -0.00205 -0.00114 -0.88949 D46 -0.00400 0.00014 0.00022 0.00003 0.00025 -0.00375 D47 -3.13821 -0.00005 -0.00005 -0.00016 -0.00021 -3.13842 D48 3.12945 0.00023 0.00034 0.00029 0.00063 3.13008 D49 -0.00476 0.00004 0.00007 0.00010 0.00017 -0.00459 D50 0.00631 -0.00015 -0.00016 -0.00024 -0.00040 0.00591 D51 -3.12983 -0.00023 -0.00031 -0.00040 -0.00071 -3.13054 D52 3.14052 0.00004 0.00011 -0.00005 0.00006 3.14058 D53 0.00438 -0.00004 -0.00003 -0.00021 -0.00025 0.00413 D54 0.01410 -0.00026 -0.00046 -0.00031 -0.00077 0.01333 D55 3.13991 -0.00018 -0.00028 -0.00010 -0.00038 3.13953 D56 -3.13287 -0.00018 -0.00032 -0.00015 -0.00047 -3.13334 D57 -0.00706 -0.00009 -0.00013 0.00006 -0.00007 -0.00714 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.017504 0.001800 NO RMS Displacement 0.004317 0.001200 NO Predicted change in Energy=-1.645078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206413 -0.237401 2.062291 2 6 0 -0.004856 0.002548 1.387182 3 7 0 1.244392 0.059145 2.103127 4 6 0 1.366382 0.128134 3.510078 5 8 0 0.461807 0.252103 4.296771 6 6 0 2.833729 0.041806 3.885019 7 6 0 3.583935 -0.064252 2.565003 8 6 0 2.508990 -0.141082 1.498195 9 8 0 2.710114 -0.341286 0.327495 10 1 0 4.211247 0.803523 2.352267 11 1 0 4.217556 -0.947065 2.478687 12 1 0 3.089916 0.921329 4.476562 13 1 0 2.966373 -0.828151 4.530499 14 6 0 -2.405839 -0.248621 1.360129 15 6 0 -2.435538 -0.003631 -0.006452 16 6 0 -1.243766 0.259663 -0.670195 17 6 0 -0.035065 0.272631 0.013920 18 1 0 0.877456 0.476990 -0.519582 19 1 0 -1.245515 0.463569 -1.734263 20 1 0 -3.374914 -0.011291 -0.545887 21 1 0 -3.324971 -0.445536 1.898883 22 1 0 -1.207819 -0.413126 3.124189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398959 0.000000 3 N 2.469018 1.440972 0.000000 4 C 2.974723 2.530366 1.413913 0.000000 5 O 2.831161 2.957322 2.337037 1.205201 0.000000 6 C 4.441063 3.781308 2.387767 1.516951 2.416563 7 C 4.819764 3.777716 2.387889 2.418205 3.584240 8 C 3.759215 2.520392 1.416066 2.329313 3.489638 9 O 4.284798 2.934659 2.336998 3.486374 4.600233 10 H 5.524368 4.398690 3.068941 3.144826 4.259514 11 H 5.486023 4.463397 3.161204 3.216988 4.341553 12 H 5.062589 4.468337 3.127701 2.129277 2.717930 13 H 4.883972 4.404396 3.105583 2.125020 2.737595 14 C 1.389885 2.414236 3.737774 4.358197 4.134971 15 C 2.417662 2.801869 4.242187 5.180535 5.194009 16 C 2.777579 2.415327 3.731280 4.929995 5.251646 17 C 2.414128 1.399895 2.459141 3.769357 4.311625 18 H 3.393955 2.153908 2.681015 4.074176 4.839483 19 H 3.860921 3.390457 4.592250 5.868359 6.271606 20 H 3.399428 3.885131 5.325432 6.241008 6.183942 21 H 2.135020 3.389068 4.601684 4.993380 4.536106 22 H 1.076341 2.153392 2.697952 2.658643 2.145956 6 7 8 9 10 6 C 0.000000 7 C 1.522004 0.000000 8 C 2.415746 1.516406 0.000000 9 O 3.580226 2.418006 1.204605 0.000000 10 H 2.197065 1.091701 2.125887 2.768337 0.000000 11 H 2.206946 1.090085 2.128420 2.695733 1.755159 12 H 1.090466 2.206690 3.215099 4.353528 2.404972 13 H 1.091359 2.197293 3.142631 4.238862 2.992786 14 C 5.823443 6.112536 4.917944 5.219952 6.773269 15 C 6.550632 6.545999 5.170223 5.167520 7.098929 16 C 6.117467 5.820491 4.352665 4.121856 6.260050 17 C 4.823760 4.440571 2.974297 2.830412 4.876564 18 H 4.839101 4.139159 2.667460 2.178474 4.412290 19 H 6.956612 6.487363 4.991062 4.532730 6.825800 20 H 7.627778 7.622730 6.230204 6.156238 8.161682 21 H 6.489363 6.951408 5.855625 6.237178 7.652470 22 H 4.137624 4.836869 4.066021 4.814235 5.607350 11 12 13 14 15 11 H 0.000000 12 H 2.958711 0.000000 13 H 2.406144 1.754666 0.000000 14 C 6.753396 6.425283 6.264804 0.000000 15 C 7.164471 7.175208 7.102422 1.388684 0.000000 16 C 6.418543 6.760748 6.779073 2.393946 1.389316 17 C 5.064338 5.486482 5.533519 2.775707 2.416404 18 H 4.708909 5.482141 5.618744 3.852253 3.386773 19 H 7.041590 7.588139 7.658707 3.380655 2.149363 20 H 8.226137 8.239466 8.163876 2.151354 1.083271 21 H 7.581387 7.047236 6.830286 1.083437 2.148644 22 H 5.489668 4.698958 4.424232 2.138744 3.387609 16 17 18 19 20 16 C 0.000000 17 C 1.388935 0.000000 18 H 2.137639 1.076606 0.000000 19 H 1.083431 2.134899 2.445943 0.000000 20 H 2.151897 3.398322 4.280393 2.484366 0.000000 21 H 3.380663 3.859059 4.935628 4.283732 2.483538 22 H 3.853736 3.394022 4.291590 4.937061 4.281031 21 22 21 H 0.000000 22 H 2.446377 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6166174 0.6202509 0.4565465 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1908266439 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.59D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000177 0.002458 -0.000174 Rot= 1.000000 -0.000473 0.000006 -0.000281 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890060482 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460086 -0.003839158 -0.000545022 2 6 -0.000747286 0.008014883 0.000668160 3 7 0.000363330 -0.008214573 0.000035360 4 6 -0.000088114 0.004064173 -0.000194167 5 8 0.000005215 -0.000009106 -0.000011069 6 6 0.000012721 -0.000001785 0.000010224 7 6 -0.000023919 0.000002134 -0.000006730 8 6 -0.000000779 -0.000009784 -0.000003092 9 8 0.000004536 0.000018483 0.000013309 10 1 0.000010353 -0.000009332 -0.000006742 11 1 0.000004277 -0.000005049 0.000008291 12 1 -0.000009504 -0.000001020 -0.000001621 13 1 0.000006245 -0.000003719 -0.000007878 14 6 -0.000000169 -0.000002818 0.000007367 15 6 0.000022894 0.000006854 0.000007281 16 6 -0.000026291 -0.000005729 -0.000023261 17 6 -0.000005806 -0.000014924 0.000046908 18 1 0.000012915 0.000004208 0.000001426 19 1 -0.000002129 -0.000002392 0.000002761 20 1 -0.000000091 -0.000000482 -0.000005812 21 1 0.000001111 0.000004514 -0.000000365 22 1 0.000000406 0.000004622 0.000004675 ------------------------------------------------------------------- Cartesian Forces: Max 0.008214573 RMS 0.001579574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003668969 RMS 0.000522363 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 59 out of 61 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= -1.83D-06 DEPred=-1.65D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.8719D+00 6.7627D-02 Trust test= 1.11D+00 RLast= 2.25D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00059 0.00505 0.00866 0.01682 0.01816 Eigenvalues --- 0.01982 0.02132 0.02198 0.02276 0.02322 Eigenvalues --- 0.02658 0.02768 0.02836 0.03546 0.03554 Eigenvalues --- 0.04724 0.04858 0.05062 0.07358 0.08549 Eigenvalues --- 0.08926 0.10310 0.12680 0.13951 0.14577 Eigenvalues --- 0.15323 0.15933 0.18322 0.19610 0.21102 Eigenvalues --- 0.21665 0.22474 0.23450 0.24422 0.24797 Eigenvalues --- 0.26794 0.28222 0.30306 0.30950 0.34435 Eigenvalues --- 0.34535 0.34646 0.34759 0.34870 0.35588 Eigenvalues --- 0.35646 0.35718 0.35890 0.36333 0.38038 Eigenvalues --- 0.40706 0.42791 0.46077 0.47273 0.48623 Eigenvalues --- 0.50247 0.60248 0.91931 0.969631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.70081704D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95865 0.04135 Iteration 1 RMS(Cart)= 0.00093589 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64365 -0.00002 -0.00001 0.00004 0.00003 2.64368 R2 2.62650 -0.00001 0.00000 -0.00005 -0.00004 2.62646 R3 2.03399 0.00000 -0.00000 0.00000 0.00000 2.03399 R4 2.72304 0.00000 -0.00001 0.00005 0.00004 2.72309 R5 2.64542 -0.00005 0.00000 -0.00007 -0.00007 2.64535 R6 2.67191 -0.00004 -0.00000 -0.00002 -0.00002 2.67189 R7 2.67598 -0.00004 0.00001 -0.00004 -0.00003 2.67595 R8 2.27750 -0.00001 0.00000 0.00001 0.00001 2.27751 R9 2.86662 0.00003 -0.00001 -0.00001 -0.00002 2.86660 R10 2.87617 0.00004 0.00000 -0.00001 -0.00001 2.87616 R11 2.06068 -0.00000 0.00000 0.00001 0.00002 2.06070 R12 2.06237 -0.00000 -0.00000 -0.00003 -0.00003 2.06234 R13 2.86559 -0.00001 0.00000 -0.00001 -0.00000 2.86559 R14 2.06302 0.00000 -0.00000 -0.00004 -0.00004 2.06298 R15 2.05996 0.00001 -0.00000 0.00004 0.00004 2.06000 R16 2.27637 -0.00002 -0.00000 0.00000 -0.00000 2.27637 R17 2.62423 0.00002 -0.00000 0.00003 0.00003 2.62426 R18 2.04740 -0.00000 -0.00000 -0.00000 -0.00001 2.04739 R19 2.62543 0.00000 -0.00000 -0.00007 -0.00007 2.62535 R20 2.04709 0.00000 0.00000 0.00001 0.00001 2.04709 R21 2.62471 0.00002 -0.00000 0.00007 0.00007 2.62477 R22 2.04739 -0.00000 -0.00000 -0.00001 -0.00001 2.04738 R23 2.03449 0.00001 0.00000 0.00001 0.00001 2.03450 A1 2.09299 -0.00003 0.00000 0.00002 0.00002 2.09301 A2 2.10044 0.00001 0.00001 -0.00002 -0.00001 2.10043 A3 2.08975 0.00002 -0.00001 0.00000 -0.00001 2.08974 A4 2.10782 0.00001 0.00003 -0.00003 -0.00000 2.10782 A5 2.08054 0.00008 -0.00001 -0.00003 -0.00004 2.08050 A6 2.09269 -0.00001 -0.00003 0.00009 0.00006 2.09276 A7 2.17866 0.00001 0.00001 -0.00005 -0.00003 2.17863 A8 2.16086 0.00003 -0.00004 0.00015 0.00011 2.16096 A9 1.93364 0.00014 -0.00002 0.00004 0.00002 1.93366 A10 2.20160 0.00003 -0.00001 0.00002 0.00001 2.20161 A11 1.90353 -0.00007 0.00001 0.00004 0.00004 1.90358 A12 2.17795 0.00004 0.00000 -0.00005 -0.00005 2.17790 A13 1.84044 0.00000 0.00000 0.00002 0.00002 1.84046 A14 1.89171 0.00000 -0.00001 -0.00015 -0.00015 1.89155 A15 1.88506 -0.00000 0.00001 0.00013 0.00014 1.88520 A16 1.99421 -0.00017 -0.00001 -0.00012 -0.00012 1.99409 A17 1.97959 0.00017 0.00000 0.00009 0.00010 1.97968 A18 1.86872 0.00000 -0.00000 0.00002 0.00002 1.86874 A19 1.83824 0.00004 -0.00001 0.00008 0.00008 1.83832 A20 1.97888 -0.00018 0.00001 0.00030 0.00032 1.97919 A21 1.99502 0.00016 -0.00001 -0.00031 -0.00032 1.99470 A22 1.88653 -0.00001 0.00001 0.00015 0.00016 1.88669 A23 1.89157 -0.00002 -0.00001 -0.00016 -0.00017 1.89140 A24 1.86953 0.00000 0.00000 -0.00006 -0.00005 1.86948 A25 1.90218 -0.00006 0.00000 0.00008 0.00008 1.90226 A26 2.19910 0.00004 -0.00001 0.00005 0.00004 2.19914 A27 2.18190 0.00002 0.00001 -0.00013 -0.00012 2.18178 A28 2.11085 -0.00001 0.00000 -0.00000 -0.00000 2.11085 A29 2.07413 0.00000 -0.00000 0.00002 0.00001 2.07415 A30 2.09818 0.00001 0.00000 -0.00002 -0.00001 2.09816 A31 2.07742 0.00002 -0.00000 0.00001 0.00001 2.07743 A32 2.10289 -0.00001 0.00000 -0.00001 -0.00001 2.10288 A33 2.10285 -0.00001 0.00000 0.00001 0.00001 2.10285 A34 2.10942 -0.00001 -0.00000 -0.00002 -0.00003 2.10939 A35 2.09843 0.00000 0.00000 0.00003 0.00004 2.09847 A36 2.07532 0.00001 0.00000 -0.00001 -0.00001 2.07531 A37 2.09457 -0.00003 0.00001 0.00003 0.00004 2.09461 A38 2.09953 0.00001 0.00000 -0.00005 -0.00004 2.09949 A39 2.08898 0.00002 -0.00001 0.00001 0.00000 2.08898 D1 3.10802 0.00074 -0.00005 0.00028 0.00023 3.10825 D2 0.03651 -0.00064 0.00009 -0.00021 -0.00012 0.03639 D3 -0.03293 0.00082 -0.00005 0.00037 0.00032 -0.03261 D4 -3.10444 -0.00055 0.00009 -0.00012 -0.00003 -3.10447 D5 -0.01765 0.00026 -0.00004 0.00015 0.00011 -0.01754 D6 3.13161 0.00018 -0.00003 0.00012 0.00009 3.13170 D7 3.12331 0.00017 -0.00004 0.00006 0.00002 3.12333 D8 -0.01062 0.00009 -0.00002 0.00003 0.00000 -0.01062 D9 -0.20944 -0.00367 -0.00000 0.00000 -0.00000 -0.20944 D10 2.76638 -0.00214 -0.00037 0.00111 0.00074 2.76712 D11 2.86158 -0.00228 -0.00014 0.00048 0.00035 2.86193 D12 -0.44578 -0.00075 -0.00051 0.00159 0.00109 -0.44469 D13 -0.03441 0.00064 -0.00009 0.00014 0.00005 -0.03436 D14 3.12267 0.00055 -0.00007 0.00007 0.00000 3.12267 D15 -3.10654 -0.00073 0.00005 -0.00034 -0.00029 -3.10683 D16 0.05054 -0.00081 0.00007 -0.00041 -0.00034 0.05020 D17 -0.10590 0.00087 -0.00018 0.00080 0.00061 -0.10528 D18 3.05043 0.00078 -0.00014 0.00074 0.00060 3.05103 D19 -3.10030 -0.00049 0.00015 -0.00020 -0.00005 -3.10035 D20 0.05603 -0.00057 0.00019 -0.00025 -0.00007 0.05596 D21 -3.10115 -0.00076 0.00017 0.00060 0.00077 -3.10039 D22 0.03996 -0.00084 0.00016 0.00055 0.00070 0.04066 D23 -0.10496 0.00057 -0.00015 0.00156 0.00141 -0.10355 D24 3.03615 0.00049 -0.00016 0.00151 0.00135 3.03750 D25 0.01478 0.00034 -0.00015 -0.00113 -0.00128 0.01350 D26 2.15730 0.00014 -0.00016 -0.00134 -0.00150 2.15580 D27 -2.10694 0.00014 -0.00016 -0.00132 -0.00148 -2.10842 D28 -3.11232 0.00026 -0.00011 -0.00118 -0.00129 -3.11362 D29 -0.96980 0.00006 -0.00012 -0.00139 -0.00151 -0.97131 D30 1.04914 0.00006 -0.00012 -0.00137 -0.00149 1.04765 D31 -0.07342 -0.00000 0.00006 0.00196 0.00202 -0.07140 D32 1.98580 -0.00008 0.00007 0.00236 0.00243 1.98823 D33 -2.14770 -0.00010 0.00008 0.00229 0.00236 -2.14533 D34 -2.14888 0.00009 0.00007 0.00220 0.00227 -2.14661 D35 -0.08966 0.00001 0.00008 0.00260 0.00268 -0.08698 D36 2.06003 -0.00000 0.00009 0.00252 0.00261 2.06264 D37 1.98579 0.00009 0.00008 0.00218 0.00226 1.98805 D38 -2.23817 0.00001 0.00009 0.00258 0.00267 -2.23550 D39 -0.08849 -0.00001 0.00010 0.00250 0.00260 -0.08589 D40 0.10949 -0.00034 0.00005 -0.00220 -0.00214 0.10735 D41 -3.03163 -0.00026 0.00007 -0.00214 -0.00208 -3.03371 D42 -2.01095 -0.00015 0.00004 -0.00268 -0.00264 -2.01359 D43 1.13112 -0.00007 0.00005 -0.00263 -0.00257 1.12854 D44 2.25163 -0.00014 0.00003 -0.00260 -0.00257 2.24906 D45 -0.88949 -0.00006 0.00005 -0.00255 -0.00251 -0.89199 D46 -0.00375 0.00013 -0.00001 -0.00002 -0.00003 -0.00377 D47 -3.13842 -0.00004 0.00001 -0.00007 -0.00006 -3.13848 D48 3.13008 0.00022 -0.00003 0.00002 -0.00001 3.13007 D49 -0.00459 0.00004 -0.00001 -0.00004 -0.00005 -0.00464 D50 0.00591 -0.00014 0.00002 -0.00006 -0.00004 0.00587 D51 -3.13054 -0.00022 0.00003 -0.00005 -0.00002 -3.13056 D52 3.14058 0.00004 -0.00000 -0.00000 -0.00000 3.14058 D53 0.00413 -0.00004 0.00001 0.00000 0.00001 0.00415 D54 0.01333 -0.00025 0.00003 -0.00000 0.00003 0.01336 D55 3.13953 -0.00017 0.00002 0.00006 0.00008 3.13961 D56 -3.13334 -0.00017 0.00002 -0.00001 0.00001 -3.13332 D57 -0.00714 -0.00009 0.00000 0.00006 0.00006 -0.00708 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005230 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-7.091030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206446 -0.237410 2.062277 2 6 0 -0.004892 0.002701 1.387183 3 7 0 1.244394 0.059121 2.103122 4 6 0 1.366371 0.127767 3.510079 5 8 0 0.461742 0.250954 4.296839 6 6 0 2.833751 0.042206 3.885026 7 6 0 3.583944 -0.064889 2.565091 8 6 0 2.509087 -0.140090 1.498083 9 8 0 2.710451 -0.338518 0.327121 10 1 0 4.212959 0.801631 2.352369 11 1 0 4.215932 -0.948920 2.478984 12 1 0 3.089619 0.922532 4.475529 13 1 0 2.966786 -0.826942 4.531490 14 6 0 -2.405857 -0.248730 1.360137 15 6 0 -2.435580 -0.003805 -0.006470 16 6 0 -1.243870 0.259547 -0.670220 17 6 0 -0.035155 0.272688 0.013941 18 1 0 0.877356 0.477163 -0.519542 19 1 0 -1.245606 0.463382 -1.734299 20 1 0 -3.374964 -0.011605 -0.545898 21 1 0 -3.324978 -0.445683 1.898891 22 1 0 -1.207841 -0.413100 3.124183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398977 0.000000 3 N 2.469052 1.440996 0.000000 4 C 2.974705 2.530354 1.413902 0.000000 5 O 2.831010 2.957275 2.337036 1.205205 0.000000 6 C 4.441148 3.781359 2.387787 1.516942 2.416525 7 C 4.819794 3.777801 2.387946 2.418212 3.584250 8 C 3.759384 2.520472 1.416052 2.329308 3.489638 9 O 4.285215 2.934833 2.337010 3.486430 4.600307 10 H 5.525731 4.400016 3.070150 3.146021 4.260967 11 H 5.484712 4.462395 3.160293 3.215962 4.340304 12 H 5.062156 4.467658 3.127083 2.129162 2.718214 13 H 4.884713 4.405206 3.106237 2.125106 2.737182 14 C 1.389862 2.414245 3.737798 4.358176 4.134855 15 C 2.417656 2.801885 4.242234 5.180566 5.194020 16 C 2.777573 2.415356 3.731361 4.930073 5.251749 17 C 2.414085 1.399859 2.459174 3.769385 4.311682 18 H 3.393912 2.153852 2.681016 4.074195 4.839570 19 H 3.860912 3.390465 4.592313 5.868438 6.271746 20 H 3.399417 3.885150 5.325484 6.241044 6.183959 21 H 2.135007 3.389080 4.601707 4.993348 4.535935 22 H 1.076343 2.153403 2.697965 2.658574 2.145599 6 7 8 9 10 6 C 0.000000 7 C 1.522001 0.000000 8 C 2.415810 1.516404 0.000000 9 O 3.580341 2.417927 1.204604 0.000000 10 H 2.197266 1.091681 2.125988 2.767508 0.000000 11 H 2.206742 1.090107 2.128308 2.696215 1.755126 12 H 1.090475 2.206611 3.214245 4.352390 2.405060 13 H 1.091344 2.197347 3.143694 4.240399 2.992284 14 C 5.823504 6.112562 4.918079 5.220324 6.774696 15 C 6.550704 6.546092 5.170298 5.167683 7.100417 16 C 6.117557 5.820677 4.352692 4.121774 6.261540 17 C 4.823801 4.440744 2.974261 2.830196 4.877961 18 H 4.839101 4.139372 2.667275 2.177708 4.413547 19 H 6.956678 6.487556 4.991011 4.532426 6.827240 20 H 7.627853 7.622827 6.230282 6.156404 8.163203 21 H 6.489431 6.951405 5.855796 6.237655 7.653883 22 H 4.137711 4.836841 4.066237 4.814782 5.608595 11 12 13 14 15 11 H 0.000000 12 H 2.959241 0.000000 13 H 2.405832 1.754673 0.000000 14 C 6.752049 6.424778 6.265548 0.000000 15 C 7.163333 7.174555 7.103252 1.388700 0.000000 16 C 6.417734 6.759986 6.779961 2.393932 1.389278 17 C 5.063646 5.485643 5.534355 2.775671 2.416383 18 H 4.708605 5.481167 5.619549 3.852221 3.386757 19 H 7.040934 7.587289 7.659589 3.380654 2.149348 20 H 8.224973 8.238821 8.164706 2.151364 1.083275 21 H 7.579913 7.046853 6.830976 1.083435 2.148647 22 H 5.488232 4.698745 4.424848 2.138719 3.387604 16 17 18 19 20 16 C 0.000000 17 C 1.388971 0.000000 18 H 2.137676 1.076611 0.000000 19 H 1.083428 2.134924 2.445975 0.000000 20 H 2.151870 3.398318 4.280399 2.484367 0.000000 21 H 3.380635 3.859019 4.935593 4.283720 2.483528 22 H 3.853732 3.393981 4.291544 4.937054 4.281018 21 22 21 H 0.000000 22 H 2.446360 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6166095 0.6202547 0.4565210 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1892315962 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.58D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000005 0.001052 -0.000043 Rot= 1.000000 -0.000164 -0.000002 -0.000118 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890060571 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464746 -0.003827012 -0.000524696 2 6 -0.000746106 0.007981007 0.000679842 3 7 0.000356017 -0.008177105 0.000028615 4 6 -0.000094420 0.004032622 -0.000177654 5 8 0.000009131 -0.000001061 -0.000011669 6 6 0.000016906 -0.000001480 0.000001019 7 6 -0.000021202 -0.000001323 0.000003815 8 6 0.000003096 -0.000005968 -0.000000596 9 8 0.000006666 0.000005517 0.000005587 10 1 0.000005627 -0.000005323 -0.000004122 11 1 0.000005346 -0.000001376 0.000000703 12 1 -0.000004414 -0.000000317 -0.000000345 13 1 -0.000000534 -0.000000069 -0.000003012 14 6 -0.000003899 -0.000000313 -0.000006568 15 6 -0.000000540 -0.000000275 0.000013609 16 6 0.000004426 -0.000000827 -0.000009417 17 6 -0.000003711 -0.000001178 0.000004980 18 1 0.000002682 0.000000918 0.000001533 19 1 -0.000002013 -0.000001512 0.000001423 20 1 0.000001014 0.000000524 -0.000004415 21 1 0.000000749 0.000002641 0.000001555 22 1 0.000000433 0.000001910 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.008177105 RMS 0.001572247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003663780 RMS 0.000521593 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 59 out of 61 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= -8.88D-08 DEPred=-7.09D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.05D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00053 0.00476 0.00844 0.01655 0.01805 Eigenvalues --- 0.01958 0.02123 0.02185 0.02270 0.02321 Eigenvalues --- 0.02653 0.02763 0.02836 0.03539 0.03551 Eigenvalues --- 0.04730 0.04814 0.05061 0.07376 0.08541 Eigenvalues --- 0.08919 0.10207 0.12687 0.13992 0.14532 Eigenvalues --- 0.15317 0.15936 0.18170 0.19635 0.21109 Eigenvalues --- 0.21610 0.22478 0.23355 0.24357 0.24799 Eigenvalues --- 0.26806 0.28308 0.30242 0.30885 0.34439 Eigenvalues --- 0.34526 0.34645 0.34760 0.34881 0.35582 Eigenvalues --- 0.35646 0.35706 0.35865 0.36324 0.37910 Eigenvalues --- 0.40849 0.42824 0.46126 0.47265 0.48684 Eigenvalues --- 0.50811 0.60411 0.91885 0.968481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.53141928D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36378 -0.37787 0.01409 Iteration 1 RMS(Cart)= 0.00042384 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64368 -0.00001 0.00001 0.00001 0.00002 2.64371 R2 2.62646 -0.00000 -0.00001 0.00000 -0.00001 2.62644 R3 2.03399 -0.00000 0.00000 -0.00000 -0.00000 2.03399 R4 2.72309 0.00000 0.00001 0.00000 0.00002 2.72311 R5 2.64535 -0.00002 -0.00002 0.00000 -0.00002 2.64533 R6 2.67189 -0.00003 -0.00001 0.00002 0.00001 2.67190 R7 2.67595 -0.00003 -0.00001 0.00000 -0.00000 2.67595 R8 2.27751 -0.00001 0.00000 -0.00002 -0.00002 2.27749 R9 2.86660 0.00003 -0.00001 0.00004 0.00003 2.86664 R10 2.87616 0.00004 -0.00000 -0.00002 -0.00002 2.87614 R11 2.06070 -0.00000 0.00001 -0.00001 0.00000 2.06070 R12 2.06234 -0.00000 -0.00001 -0.00000 -0.00001 2.06233 R13 2.86559 -0.00000 -0.00000 -0.00002 -0.00002 2.86556 R14 2.06298 0.00000 -0.00001 0.00000 -0.00001 2.06297 R15 2.06000 0.00000 0.00002 0.00001 0.00003 2.06003 R16 2.27637 -0.00001 -0.00000 -0.00000 -0.00000 2.27637 R17 2.62426 0.00001 0.00001 -0.00001 -0.00000 2.62426 R18 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04739 R19 2.62535 0.00002 -0.00003 0.00002 -0.00001 2.62535 R20 2.04709 0.00000 0.00000 0.00000 0.00000 2.04710 R21 2.62477 0.00000 0.00002 -0.00000 0.00002 2.62480 R22 2.04738 -0.00000 -0.00000 -0.00000 -0.00001 2.04738 R23 2.03450 0.00000 0.00000 -0.00000 0.00000 2.03450 A1 2.09301 -0.00003 0.00001 0.00000 0.00001 2.09302 A2 2.10043 0.00002 -0.00000 -0.00002 -0.00002 2.10041 A3 2.08974 0.00002 -0.00001 0.00001 0.00001 2.08975 A4 2.10782 0.00000 0.00001 0.00000 0.00001 2.10783 A5 2.08050 0.00008 -0.00002 0.00000 -0.00001 2.08049 A6 2.09276 0.00000 0.00001 -0.00000 0.00001 2.09277 A7 2.17863 0.00001 -0.00001 -0.00006 -0.00006 2.17856 A8 2.16096 0.00003 0.00002 0.00003 0.00005 2.16102 A9 1.93366 0.00014 0.00000 0.00001 0.00001 1.93367 A10 2.20161 0.00004 0.00000 -0.00000 -0.00000 2.20161 A11 1.90358 -0.00007 0.00002 -0.00001 0.00001 1.90358 A12 2.17790 0.00003 -0.00002 0.00002 -0.00000 2.17789 A13 1.84046 0.00000 0.00001 -0.00001 -0.00001 1.84045 A14 1.89155 0.00000 -0.00006 -0.00000 -0.00006 1.89149 A15 1.88520 -0.00001 0.00006 -0.00004 0.00002 1.88522 A16 1.99409 -0.00017 -0.00005 0.00003 -0.00002 1.99408 A17 1.97968 0.00017 0.00004 0.00000 0.00004 1.97972 A18 1.86874 0.00000 0.00001 0.00002 0.00002 1.86876 A19 1.83832 0.00004 0.00003 0.00003 0.00005 1.83837 A20 1.97919 -0.00018 0.00012 0.00002 0.00014 1.97933 A21 1.99470 0.00017 -0.00012 0.00002 -0.00010 1.99461 A22 1.88669 -0.00001 0.00006 -0.00001 0.00005 1.88674 A23 1.89140 -0.00002 -0.00007 -0.00000 -0.00007 1.89134 A24 1.86948 0.00000 -0.00002 -0.00006 -0.00008 1.86939 A25 1.90226 -0.00006 0.00003 -0.00001 0.00002 1.90229 A26 2.19914 0.00004 0.00001 0.00002 0.00003 2.19917 A27 2.18178 0.00002 -0.00004 -0.00002 -0.00006 2.18172 A28 2.11085 -0.00000 0.00000 -0.00001 -0.00001 2.11085 A29 2.07415 -0.00000 0.00000 -0.00001 -0.00001 2.07414 A30 2.09816 0.00001 -0.00000 0.00002 0.00001 2.09818 A31 2.07743 0.00002 0.00000 0.00001 0.00001 2.07744 A32 2.10288 -0.00001 -0.00000 0.00002 0.00001 2.10289 A33 2.10285 -0.00001 0.00000 -0.00003 -0.00002 2.10283 A34 2.10939 -0.00000 -0.00001 0.00000 -0.00001 2.10938 A35 2.09847 0.00000 0.00001 -0.00002 -0.00000 2.09846 A36 2.07531 0.00000 -0.00000 0.00002 0.00001 2.07533 A37 2.09461 -0.00003 0.00002 -0.00001 0.00001 2.09462 A38 2.09949 0.00002 -0.00002 -0.00000 -0.00002 2.09947 A39 2.08898 0.00002 -0.00000 0.00001 0.00001 2.08899 D1 3.10825 0.00073 0.00007 0.00006 0.00012 3.10837 D2 0.03639 -0.00064 -0.00001 0.00001 0.00000 0.03639 D3 -0.03261 0.00082 0.00010 0.00003 0.00013 -0.03248 D4 -3.10447 -0.00055 0.00002 -0.00001 0.00001 -3.10446 D5 -0.01754 0.00026 0.00002 0.00001 0.00003 -0.01751 D6 3.13170 0.00017 0.00002 0.00002 0.00004 3.13174 D7 3.12333 0.00017 -0.00001 0.00003 0.00002 3.12335 D8 -0.01062 0.00009 -0.00001 0.00004 0.00003 -0.01059 D9 -0.20944 -0.00366 -0.00000 0.00000 -0.00000 -0.20944 D10 2.76712 -0.00214 0.00014 -0.00015 -0.00000 2.76712 D11 2.86193 -0.00228 0.00008 0.00004 0.00012 2.86205 D12 -0.44469 -0.00076 0.00022 -0.00010 0.00012 -0.44458 D13 -0.03436 0.00063 -0.00001 -0.00003 -0.00004 -0.03440 D14 3.12267 0.00055 -0.00002 -0.00003 -0.00005 3.12262 D15 -3.10683 -0.00072 -0.00009 -0.00007 -0.00016 -3.10699 D16 0.05020 -0.00081 -0.00010 -0.00007 -0.00017 0.05003 D17 -0.10528 0.00086 0.00016 -0.00025 -0.00009 -0.10538 D18 3.05103 0.00078 0.00017 -0.00024 -0.00007 3.05096 D19 -3.10035 -0.00049 0.00003 -0.00013 -0.00010 -3.10045 D20 0.05596 -0.00057 0.00004 -0.00012 -0.00008 0.05589 D21 -3.10039 -0.00076 0.00034 0.00025 0.00059 -3.09980 D22 0.04066 -0.00084 0.00031 0.00029 0.00060 0.04126 D23 -0.10355 0.00057 0.00046 0.00011 0.00058 -0.10297 D24 3.03750 0.00049 0.00043 0.00016 0.00059 3.03809 D25 0.01350 0.00034 -0.00052 0.00007 -0.00044 0.01306 D26 2.15580 0.00014 -0.00060 0.00010 -0.00050 2.15531 D27 -2.10842 0.00014 -0.00059 0.00010 -0.00049 -2.10891 D28 -3.11362 0.00026 -0.00051 0.00008 -0.00042 -3.11404 D29 -0.97131 0.00006 -0.00059 0.00011 -0.00048 -0.97179 D30 1.04765 0.00006 -0.00058 0.00011 -0.00047 1.04718 D31 -0.07140 -0.00000 0.00076 -0.00001 0.00075 -0.07065 D32 1.98823 -0.00008 0.00091 0.00001 0.00092 1.98916 D33 -2.14533 -0.00010 0.00089 -0.00004 0.00085 -2.14449 D34 -2.14661 0.00009 0.00085 -0.00001 0.00084 -2.14577 D35 -0.08698 0.00001 0.00100 0.00000 0.00101 -0.08597 D36 2.06264 -0.00000 0.00098 -0.00005 0.00093 2.06357 D37 1.98805 0.00009 0.00085 -0.00006 0.00079 1.98884 D38 -2.23550 0.00000 0.00100 -0.00004 0.00096 -2.23454 D39 -0.08589 -0.00001 0.00098 -0.00009 0.00089 -0.08500 D40 0.10735 -0.00034 -0.00076 -0.00006 -0.00083 0.10652 D41 -3.03371 -0.00026 -0.00073 -0.00010 -0.00084 -3.03455 D42 -2.01359 -0.00014 -0.00095 -0.00010 -0.00105 -2.01464 D43 1.12854 -0.00006 -0.00092 -0.00014 -0.00106 1.12748 D44 2.24906 -0.00013 -0.00092 -0.00002 -0.00094 2.24812 D45 -0.89199 -0.00005 -0.00090 -0.00006 -0.00095 -0.89295 D46 -0.00377 0.00013 -0.00001 -0.00001 -0.00002 -0.00379 D47 -3.13848 -0.00004 -0.00002 -0.00002 -0.00004 -3.13852 D48 3.13007 0.00022 -0.00001 -0.00002 -0.00003 3.13004 D49 -0.00464 0.00004 -0.00002 -0.00003 -0.00005 -0.00468 D50 0.00587 -0.00013 -0.00001 -0.00001 -0.00002 0.00585 D51 -3.13056 -0.00022 0.00000 0.00001 0.00001 -3.13055 D52 3.14058 0.00004 -0.00000 0.00000 -0.00000 3.14058 D53 0.00415 -0.00004 0.00001 0.00002 0.00003 0.00417 D54 0.01336 -0.00025 0.00002 0.00003 0.00005 0.01341 D55 3.13961 -0.00017 0.00003 0.00002 0.00006 3.13967 D56 -3.13332 -0.00017 0.00001 0.00001 0.00002 -3.13330 D57 -0.00708 -0.00009 0.00002 0.00001 0.00003 -0.00705 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.307928D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206414 -0.237404 2.062271 2 6 0 -0.004889 0.002898 1.387166 3 7 0 1.244426 0.059362 2.103071 4 6 0 1.366355 0.127869 3.510044 5 8 0 0.461703 0.250970 4.296778 6 6 0 2.833740 0.042309 3.885042 7 6 0 3.583927 -0.065281 2.565160 8 6 0 2.509148 -0.139653 1.498033 9 8 0 2.710641 -0.337369 0.326975 10 1 0 4.213763 0.800641 2.352461 11 1 0 4.215177 -0.949861 2.479110 12 1 0 3.089625 0.922857 4.475207 13 1 0 2.966703 -0.826597 4.531832 14 6 0 -2.405828 -0.248912 1.360154 15 6 0 -2.435597 -0.004024 -0.006459 16 6 0 -1.243942 0.259507 -0.670230 17 6 0 -0.035219 0.272882 0.013936 18 1 0 0.877256 0.477545 -0.519539 19 1 0 -1.245731 0.463326 -1.734309 20 1 0 -3.374975 -0.012001 -0.545899 21 1 0 -3.324910 -0.445975 1.898934 22 1 0 -1.207758 -0.413088 3.124178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398990 0.000000 3 N 2.469079 1.441005 0.000000 4 C 2.974662 2.530324 1.413907 0.000000 5 O 2.830927 2.957210 2.337032 1.205197 0.000000 6 C 4.441123 3.781369 2.387809 1.516958 2.416531 7 C 4.819740 3.777820 2.387955 2.418210 3.584243 8 C 3.759431 2.520515 1.416051 2.329320 3.489641 9 O 4.285389 2.934943 2.337028 3.486471 4.600348 10 H 5.526306 4.400593 3.070611 3.146482 4.261508 11 H 5.484068 4.461956 3.159953 3.215604 4.339871 12 H 5.062056 4.467476 3.126886 2.129132 2.718316 13 H 4.884750 4.405377 3.106452 2.125128 2.737047 14 C 1.389854 2.414258 3.737822 4.358137 4.134777 15 C 2.417643 2.801888 4.242252 5.180543 5.193959 16 C 2.777569 2.415363 3.731384 4.930078 5.251710 17 C 2.414077 1.399848 2.459180 3.769378 4.311630 18 H 3.393903 2.153833 2.681002 4.074191 4.839518 19 H 3.860905 3.390470 4.592336 5.868455 6.271717 20 H 3.399414 3.885156 5.325504 6.241030 6.183912 21 H 2.134995 3.389090 4.601724 4.993290 4.535838 22 H 1.076342 2.153404 2.697976 2.658494 2.145475 6 7 8 9 10 6 C 0.000000 7 C 1.521988 0.000000 8 C 2.415840 1.516391 0.000000 9 O 3.580385 2.417878 1.204603 0.000000 10 H 2.197347 1.091674 2.126008 2.767136 0.000000 11 H 2.206675 1.090121 2.128259 2.696380 1.755078 12 H 1.090476 2.206589 3.213946 4.351969 2.405135 13 H 1.091336 2.197355 3.144072 4.240959 2.992109 14 C 5.823482 6.112522 4.918124 5.220492 6.775339 15 C 6.550713 6.546117 5.170338 5.167790 7.101125 16 C 6.117611 5.820786 4.352743 4.121820 6.262270 17 C 4.823853 4.440870 2.974313 2.830220 4.878635 18 H 4.839173 4.139577 2.667321 2.177606 4.414188 19 H 6.956755 6.487716 4.991065 4.532425 6.827997 20 H 7.627865 7.622850 6.230318 6.156500 8.163934 21 H 6.489377 6.951318 5.855834 6.237846 7.654497 22 H 4.137633 4.836706 4.066265 4.814969 5.609062 11 12 13 14 15 11 H 0.000000 12 H 2.959451 0.000000 13 H 2.405732 1.754682 0.000000 14 C 6.751378 6.424687 6.265569 0.000000 15 C 7.162783 7.174435 7.103348 1.388699 0.000000 16 C 6.417390 6.759834 6.780162 2.393935 1.389274 17 C 5.063404 5.485441 5.534598 2.775672 2.416383 18 H 4.708620 5.480910 5.619869 3.852224 3.386762 19 H 7.040704 7.587132 7.659832 3.380651 2.149340 20 H 8.224395 8.238720 8.164790 2.151374 1.083278 21 H 7.579143 7.046782 6.830916 1.083434 2.148655 22 H 5.487483 4.698673 4.424772 2.138716 3.387596 16 17 18 19 20 16 C 0.000000 17 C 1.388982 0.000000 18 H 2.137692 1.076612 0.000000 19 H 1.083425 2.134939 2.446005 0.000000 20 H 2.151855 3.398314 4.280400 2.484337 0.000000 21 H 3.380642 3.859020 4.935596 4.283721 2.483556 22 H 3.853728 3.393966 4.291525 4.937047 4.281024 21 22 21 H 0.000000 22 H 2.446351 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6165979 0.6202543 0.4565145 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.1880686790 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.58D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000016 0.000405 -0.000036 Rot= 1.000000 -0.000044 -0.000000 -0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.890060585 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475315 -0.003824259 -0.000520767 2 6 -0.000748937 0.007975933 0.000679046 3 7 0.000348014 -0.008175495 0.000034264 4 6 -0.000077948 0.004023764 -0.000182510 5 8 0.000004027 0.000001873 -0.000003543 6 6 0.000004152 -0.000001453 -0.000002416 7 6 -0.000005606 -0.000001873 0.000004693 8 6 0.000000564 -0.000000606 -0.000000151 9 8 0.000000800 -0.000000600 0.000000041 10 1 0.000001583 -0.000001080 -0.000000815 11 1 0.000001103 -0.000000694 -0.000000023 12 1 -0.000000548 0.000000536 0.000000143 13 1 -0.000000917 0.000000477 0.000000610 14 6 -0.000002955 0.000000868 -0.000006019 15 6 -0.000003698 -0.000001091 0.000005876 16 6 0.000008437 0.000000887 -0.000000053 17 6 -0.000003318 0.000001036 -0.000006493 18 1 0.000001347 -0.000000935 0.000001105 19 1 -0.000000706 -0.000001015 -0.000000312 20 1 0.000000919 0.000001013 -0.000001738 21 1 0.000000230 0.000001429 0.000000387 22 1 -0.000001855 0.000001284 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.008175495 RMS 0.001571291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003663848 RMS 0.000521593 Search for a local minimum. Step number 5 out of a maximum of 129 on scan point 59 out of 61 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= -1.43D-08 DEPred=-1.31D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.92D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00054 0.00457 0.00741 0.01666 0.01812 Eigenvalues --- 0.01979 0.02132 0.02196 0.02269 0.02322 Eigenvalues --- 0.02654 0.02765 0.02837 0.03539 0.03569 Eigenvalues --- 0.04719 0.04796 0.05061 0.07338 0.08526 Eigenvalues --- 0.08918 0.10220 0.12700 0.13956 0.14489 Eigenvalues --- 0.15306 0.15933 0.17966 0.19628 0.21142 Eigenvalues --- 0.21616 0.22469 0.23362 0.24285 0.24840 Eigenvalues --- 0.26772 0.28268 0.30184 0.30880 0.34445 Eigenvalues --- 0.34524 0.34648 0.34757 0.34911 0.35584 Eigenvalues --- 0.35645 0.35716 0.35878 0.36323 0.38432 Eigenvalues --- 0.41039 0.42830 0.46120 0.47392 0.48624 Eigenvalues --- 0.50826 0.61613 0.91896 0.964171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.29527472D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.08342 -0.08342 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006049 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64371 -0.00002 0.00000 -0.00001 -0.00000 2.64370 R2 2.62644 0.00000 -0.00000 0.00001 0.00001 2.62645 R3 2.03399 -0.00000 -0.00000 -0.00000 -0.00000 2.03399 R4 2.72311 0.00000 0.00000 -0.00000 0.00000 2.72311 R5 2.64533 -0.00001 -0.00000 0.00001 0.00001 2.64534 R6 2.67190 -0.00003 0.00000 0.00001 0.00001 2.67191 R7 2.67595 -0.00004 -0.00000 -0.00000 -0.00000 2.67595 R8 2.27749 -0.00001 -0.00000 -0.00001 -0.00001 2.27749 R9 2.86664 0.00002 0.00000 0.00001 0.00001 2.86664 R10 2.87614 0.00004 -0.00000 -0.00001 -0.00001 2.87613 R11 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R12 2.06233 -0.00000 -0.00000 0.00000 -0.00000 2.06232 R13 2.86556 0.00000 -0.00000 -0.00000 -0.00000 2.86556 R14 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R15 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R16 2.27637 0.00000 -0.00000 0.00000 0.00000 2.27637 R17 2.62426 0.00001 -0.00000 -0.00001 -0.00001 2.62425 R18 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R19 2.62535 0.00002 -0.00000 0.00001 0.00001 2.62536 R20 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R21 2.62480 -0.00000 0.00000 -0.00001 -0.00001 2.62479 R22 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R23 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A1 2.09302 -0.00004 0.00000 -0.00000 -0.00000 2.09302 A2 2.10041 0.00002 -0.00000 0.00001 0.00001 2.10042 A3 2.08975 0.00002 0.00000 -0.00001 -0.00001 2.08974 A4 2.10783 0.00001 0.00000 0.00001 0.00001 2.10784 A5 2.08049 0.00008 -0.00000 0.00000 -0.00000 2.08049 A6 2.09277 -0.00000 0.00000 -0.00001 -0.00001 2.09276 A7 2.17856 0.00003 -0.00001 0.00001 0.00000 2.17856 A8 2.16102 0.00002 0.00000 -0.00001 -0.00001 2.16101 A9 1.93367 0.00014 0.00000 0.00000 0.00000 1.93367 A10 2.20161 0.00004 -0.00000 -0.00000 -0.00000 2.20160 A11 1.90358 -0.00007 0.00000 -0.00000 -0.00000 1.90358 A12 2.17789 0.00003 -0.00000 0.00001 0.00001 2.17790 A13 1.84045 0.00000 -0.00000 0.00000 0.00000 1.84045 A14 1.89149 0.00001 -0.00001 -0.00000 -0.00001 1.89148 A15 1.88522 -0.00001 0.00000 -0.00000 -0.00000 1.88522 A16 1.99408 -0.00018 -0.00000 0.00000 0.00000 1.99408 A17 1.97972 0.00018 0.00000 0.00000 0.00000 1.97973 A18 1.86876 -0.00000 0.00000 0.00000 0.00000 1.86877 A19 1.83837 0.00004 0.00000 0.00000 0.00001 1.83838 A20 1.97933 -0.00018 0.00001 0.00000 0.00001 1.97935 A21 1.99461 0.00017 -0.00001 0.00001 -0.00000 1.99461 A22 1.88674 -0.00001 0.00000 -0.00000 0.00000 1.88674 A23 1.89134 -0.00002 -0.00001 -0.00000 -0.00001 1.89133 A24 1.86939 0.00001 -0.00001 -0.00001 -0.00002 1.86937 A25 1.90229 -0.00006 0.00000 -0.00000 0.00000 1.90229 A26 2.19917 0.00003 0.00000 -0.00000 0.00000 2.19918 A27 2.18172 0.00003 -0.00000 0.00000 -0.00000 2.18172 A28 2.11085 -0.00000 -0.00000 0.00000 -0.00000 2.11084 A29 2.07414 -0.00000 -0.00000 -0.00001 -0.00001 2.07413 A30 2.09818 0.00000 0.00000 0.00001 0.00001 2.09818 A31 2.07744 0.00002 0.00000 0.00000 0.00000 2.07744 A32 2.10289 -0.00001 0.00000 0.00001 0.00001 2.10290 A33 2.10283 -0.00001 -0.00000 -0.00001 -0.00001 2.10282 A34 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A35 2.09846 0.00000 -0.00000 -0.00001 -0.00001 2.09846 A36 2.07533 0.00000 0.00000 0.00001 0.00001 2.07534 A37 2.09462 -0.00004 0.00000 -0.00000 0.00000 2.09462 A38 2.09947 0.00002 -0.00000 -0.00001 -0.00001 2.09946 A39 2.08899 0.00002 0.00000 0.00001 0.00001 2.08900 D1 3.10837 0.00073 0.00001 -0.00001 0.00000 3.10838 D2 0.03639 -0.00064 0.00000 0.00002 0.00003 0.03642 D3 -0.03248 0.00081 0.00001 -0.00001 0.00000 -0.03248 D4 -3.10446 -0.00055 0.00000 0.00002 0.00002 -3.10444 D5 -0.01751 0.00026 0.00000 -0.00002 -0.00001 -0.01752 D6 3.13174 0.00017 0.00000 -0.00001 -0.00000 3.13173 D7 3.12335 0.00017 0.00000 -0.00001 -0.00001 3.12334 D8 -0.01059 0.00009 0.00000 -0.00000 -0.00000 -0.01059 D9 -0.20944 -0.00366 -0.00000 0.00000 -0.00000 -0.20944 D10 2.76712 -0.00213 -0.00000 -0.00004 -0.00004 2.76707 D11 2.86205 -0.00228 0.00001 -0.00003 -0.00002 2.86203 D12 -0.44458 -0.00075 0.00001 -0.00007 -0.00006 -0.44464 D13 -0.03440 0.00064 -0.00000 -0.00002 -0.00002 -0.03442 D14 3.12262 0.00055 -0.00000 -0.00002 -0.00002 3.12260 D15 -3.10699 -0.00072 -0.00001 0.00001 -0.00000 -3.10699 D16 0.05003 -0.00081 -0.00001 0.00001 -0.00000 0.05003 D17 -0.10538 0.00086 -0.00001 -0.00008 -0.00009 -0.10546 D18 3.05096 0.00078 -0.00001 -0.00006 -0.00007 3.05089 D19 -3.10045 -0.00049 -0.00001 -0.00004 -0.00005 -3.10049 D20 0.05589 -0.00057 -0.00001 -0.00003 -0.00003 0.05586 D21 -3.09980 -0.00076 0.00005 0.00006 0.00011 -3.09969 D22 0.04126 -0.00085 0.00005 0.00006 0.00011 0.04137 D23 -0.10297 0.00057 0.00005 0.00002 0.00007 -0.10290 D24 3.03809 0.00049 0.00005 0.00002 0.00007 3.03816 D25 0.01306 0.00034 -0.00004 0.00002 -0.00002 0.01304 D26 2.15531 0.00013 -0.00004 0.00002 -0.00002 2.15529 D27 -2.10891 0.00013 -0.00004 0.00002 -0.00002 -2.10893 D28 -3.11404 0.00026 -0.00004 0.00003 -0.00000 -3.11404 D29 -0.97179 0.00006 -0.00004 0.00003 -0.00001 -0.97180 D30 1.04718 0.00006 -0.00004 0.00003 -0.00001 1.04717 D31 -0.07065 -0.00000 0.00006 -0.00001 0.00005 -0.07059 D32 1.98916 -0.00009 0.00008 -0.00001 0.00007 1.98923 D33 -2.14449 -0.00009 0.00007 -0.00001 0.00006 -2.14443 D34 -2.14577 0.00009 0.00007 -0.00000 0.00007 -2.14571 D35 -0.08597 0.00001 0.00008 -0.00000 0.00008 -0.08589 D36 2.06357 -0.00000 0.00008 -0.00001 0.00007 2.06364 D37 1.98884 0.00009 0.00007 -0.00001 0.00006 1.98890 D38 -2.23454 0.00000 0.00008 -0.00001 0.00007 -2.23447 D39 -0.08500 -0.00000 0.00007 -0.00001 0.00006 -0.08494 D40 0.10652 -0.00034 -0.00007 -0.00001 -0.00008 0.10645 D41 -3.03455 -0.00026 -0.00007 -0.00001 -0.00008 -3.03462 D42 -2.01464 -0.00014 -0.00009 -0.00001 -0.00010 -2.01474 D43 1.12748 -0.00006 -0.00009 -0.00002 -0.00010 1.12738 D44 2.24812 -0.00013 -0.00008 0.00000 -0.00007 2.24805 D45 -0.89295 -0.00005 -0.00008 0.00000 -0.00008 -0.89302 D46 -0.00379 0.00013 -0.00000 0.00000 -0.00000 -0.00380 D47 -3.13852 -0.00004 -0.00000 0.00001 0.00000 -3.13851 D48 3.13004 0.00022 -0.00000 -0.00001 -0.00001 3.13003 D49 -0.00468 0.00004 -0.00000 -0.00000 -0.00001 -0.00469 D50 0.00585 -0.00013 -0.00000 0.00000 0.00000 0.00586 D51 -3.13055 -0.00022 0.00000 0.00000 0.00001 -3.13054 D52 3.14058 0.00004 -0.00000 -0.00000 -0.00000 3.14057 D53 0.00417 -0.00004 0.00000 -0.00000 0.00000 0.00417 D54 0.01341 -0.00025 0.00000 0.00001 0.00001 0.01342 D55 3.13967 -0.00017 0.00000 0.00000 0.00001 3.13967 D56 -3.13330 -0.00017 0.00000 0.00001 0.00001 -3.13330 D57 -0.00705 -0.00009 0.00000 0.00000 0.00001 -0.00704 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.197978D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3899 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0763 -DE/DX = 0.0 ! ! R4 R(2,3) 1.441 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3998 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4139 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4161 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2052 -DE/DX = 0.0 ! ! R9 R(4,6) 1.517 -DE/DX = 0.0 ! ! R10 R(6,7) 1.522 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0913 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5164 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0917 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0901 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2046 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3887 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3893 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.389 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0834 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0766 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.9215 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3448 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.7337 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7698 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.2033 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 119.9067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8225 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.8172 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.7913 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 126.1429 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.0672 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 124.7841 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4502 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.3746 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.0152 -DE/DX = 0.0 ! ! A16 A(7,6,12) 114.2522 -DE/DX = -0.0002 ! ! A17 A(7,6,13) 113.4297 -DE/DX = 0.0002 ! ! A18 A(12,6,13) 107.0722 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3308 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.4075 -DE/DX = -0.0002 ! ! A21 A(6,7,11) 114.2825 -DE/DX = 0.0002 ! ! A22 A(8,7,10) 108.1023 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3656 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.1084 -DE/DX = 0.0 ! ! A25 A(3,8,7) 108.9931 -DE/DX = -0.0001 ! ! A26 A(3,8,9) 126.0034 -DE/DX = 0.0 ! ! A27 A(7,8,9) 125.0035 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.9425 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.8394 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2166 -DE/DX = 0.0 ! ! A31 A(14,15,16) 119.0286 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.4869 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.4833 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.8587 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2331 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.9075 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.0131 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2909 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.6901 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.0966 -DE/DX = 0.0007 ! ! D2 D(14,1,2,17) 2.0851 -DE/DX = -0.0006 ! ! D3 D(22,1,2,3) -1.8612 -DE/DX = 0.0008 ! ! D4 D(22,1,2,17) -177.8726 -DE/DX = -0.0006 ! ! D5 D(2,1,14,15) -1.0033 -DE/DX = 0.0003 ! ! D6 D(2,1,14,21) 179.4352 -DE/DX = 0.0002 ! ! D7 D(22,1,14,15) 178.9547 -DE/DX = 0.0002 ! ! D8 D(22,1,14,21) -0.6068 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -12.0002 -DE/DX = -0.0037 ! ! D10 D(1,2,3,8) 158.5441 -DE/DX = -0.0021 ! ! D11 D(17,2,3,4) 163.9834 -DE/DX = -0.0023 ! ! D12 D(17,2,3,8) -25.4723 -DE/DX = -0.0008 ! ! D13 D(1,2,17,16) -1.9709 -DE/DX = 0.0006 ! ! D14 D(1,2,17,18) 178.9132 -DE/DX = 0.0005 ! ! D15 D(3,2,17,16) -178.0174 -DE/DX = -0.0007 ! ! D16 D(3,2,17,18) 2.8666 -DE/DX = -0.0008 ! ! D17 D(2,3,4,5) -6.0376 -DE/DX = 0.0009 ! ! D18 D(2,3,4,6) 174.8071 -DE/DX = 0.0008 ! ! D19 D(8,3,4,5) -177.6424 -DE/DX = -0.0005 ! ! D20 D(8,3,4,6) 3.2022 -DE/DX = -0.0006 ! ! D21 D(2,3,8,7) -177.6054 -DE/DX = -0.0008 ! ! D22 D(2,3,8,9) 2.3641 -DE/DX = -0.0008 ! ! D23 D(4,3,8,7) -5.8999 -DE/DX = 0.0006 ! ! D24 D(4,3,8,9) 174.0696 -DE/DX = 0.0005 ! ! D25 D(3,4,6,7) 0.7481 -DE/DX = 0.0003 ! ! D26 D(3,4,6,12) 123.4899 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -120.8316 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -178.4215 -DE/DX = 0.0003 ! ! D29 D(5,4,6,12) -55.6796 -DE/DX = 0.0001 ! ! D30 D(5,4,6,13) 59.9988 -DE/DX = 0.0001 ! ! D31 D(4,6,7,8) -4.0477 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 113.9702 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -122.8701 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -122.9437 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -4.9258 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 118.2339 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 113.9522 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -128.0298 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -4.8701 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 6.1032 -DE/DX = -0.0003 ! ! D41 D(6,7,8,9) -173.8666 -DE/DX = -0.0003 ! ! D42 D(10,7,8,3) -115.4301 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 64.6 -DE/DX = -0.0001 ! ! D44 D(11,7,8,3) 128.8078 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -51.162 -DE/DX = -0.0001 ! ! D46 D(1,14,15,16) -0.2174 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.8238 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.3381 -DE/DX = 0.0002 ! ! D49 D(21,14,15,20) -0.2683 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.3354 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.3673 -DE/DX = -0.0002 ! ! D52 D(20,15,16,17) 179.9418 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.2391 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.7684 -DE/DX = -0.0003 ! ! D55 D(15,16,17,18) 179.8896 -DE/DX = -0.0002 ! ! D56 D(19,16,17,2) -179.5251 -DE/DX = -0.0002 ! ! D57 D(19,16,17,18) -0.4038 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01568316 RMS(Int)= 0.00734490 Iteration 2 RMS(Cart)= 0.00019889 RMS(Int)= 0.00734432 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00734432 Iteration 1 RMS(Cart)= 0.00916948 RMS(Int)= 0.00429786 Iteration 2 RMS(Cart)= 0.00536472 RMS(Int)= 0.00479064 Iteration 3 RMS(Cart)= 0.00313853 RMS(Int)= 0.00545268 Iteration 4 RMS(Cart)= 0.00183606 RMS(Int)= 0.00592659 Iteration 5 RMS(Cart)= 0.00107408 RMS(Int)= 0.00622633 Iteration 6 RMS(Cart)= 0.00062832 RMS(Int)= 0.00640822 Iteration 7 RMS(Cart)= 0.00036755 RMS(Int)= 0.00651665 Iteration 8 RMS(Cart)= 0.00021501 RMS(Int)= 0.00658074 Iteration 9 RMS(Cart)= 0.00012577 RMS(Int)= 0.00661845 Iteration 10 RMS(Cart)= 0.00007357 RMS(Int)= 0.00664058 Iteration 11 RMS(Cart)= 0.00004304 RMS(Int)= 0.00665355 Iteration 12 RMS(Cart)= 0.00002518 RMS(Int)= 0.00666115 Iteration 13 RMS(Cart)= 0.00001473 RMS(Int)= 0.00666560 Iteration 14 RMS(Cart)= 0.00000862 RMS(Int)= 0.00666820 Iteration 15 RMS(Cart)= 0.00000504 RMS(Int)= 0.00666972 Iteration 16 RMS(Cart)= 0.00000295 RMS(Int)= 0.00667061 Iteration 17 RMS(Cart)= 0.00000172 RMS(Int)= 0.00667113 Iteration 18 RMS(Cart)= 0.00000101 RMS(Int)= 0.00667144 Iteration 19 RMS(Cart)= 0.00000059 RMS(Int)= 0.00667162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209603 -0.201825 2.067083 2 6 0 -0.003034 -0.009527 1.384801 3 7 0 1.244382 0.071466 2.101700 4 6 0 1.365336 0.090972 3.510897 5 8 0 0.457819 0.169951 4.300100 6 6 0 2.833109 0.020352 3.886278 7 6 0 3.586484 -0.038710 2.565904 8 6 0 2.513461 -0.102310 1.496416 9 8 0 2.719337 -0.272008 0.321700 10 1 0 4.205369 0.839884 2.373880 11 1 0 4.229375 -0.912811 2.460729 12 1 0 3.071418 0.885856 4.505450 13 1 0 2.981236 -0.866620 4.504723 14 6 0 -2.409891 -0.213170 1.366456 15 6 0 -2.437331 -0.006471 -0.006216 16 6 0 -1.242626 0.222840 -0.676587 17 6 0 -0.033296 0.235286 0.006505 18 1 0 0.880894 0.417682 -0.532134 19 1 0 -1.242446 0.402426 -1.745049 20 1 0 -3.377359 -0.012870 -0.544544 21 1 0 -3.331690 -0.377438 1.911648 22 1 0 -1.213741 -0.342955 3.134176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399391 0.000000 3 N 2.469398 1.441024 0.000000 4 C 2.966587 2.530379 1.414512 0.000000 5 O 2.811561 2.956952 2.336951 1.205266 0.000000 6 C 4.438733 3.781797 2.389850 1.516660 2.415706 7 C 4.824715 3.778955 2.390202 2.417298 3.583228 8 C 3.767860 2.520677 1.416732 2.326732 3.487181 9 O 4.299750 2.934345 2.337064 3.483683 4.597549 10 H 5.522789 4.405727 3.071155 3.149518 4.266528 11 H 5.499358 4.459465 3.163524 3.211410 4.333624 12 H 5.045375 4.471287 3.127187 2.128777 2.717644 13 H 4.893584 4.401635 3.109853 2.125042 2.735687 14 C 1.389856 2.415527 3.738357 4.352410 4.120292 15 C 2.417447 2.803701 4.243159 5.180719 5.192049 16 C 2.776537 2.416589 3.731890 4.934965 5.259441 17 C 2.412622 1.400196 2.459500 3.775945 4.322085 18 H 3.392623 2.153712 2.681244 4.085036 4.857041 19 H 3.859864 3.391432 4.592530 5.875585 6.284009 20 H 3.399334 3.886960 5.326370 6.241037 6.181633 21 H 2.135007 3.390115 4.601964 4.983880 4.512728 22 H 1.076393 2.153438 2.698169 2.642319 2.101562 6 7 8 9 10 6 C 0.000000 7 C 1.521331 0.000000 8 C 2.414262 1.516321 0.000000 9 O 3.578356 2.417194 1.204633 0.000000 10 H 2.200472 1.091705 2.126082 2.766955 0.000000 11 H 2.202848 1.090148 2.128655 2.695605 1.755010 12 H 1.090533 2.209514 3.215909 4.355269 2.414859 13 H 1.091391 2.193349 3.138932 4.233183 2.991847 14 C 5.821777 6.117649 4.926315 5.234879 6.773883 15 C 6.552081 6.550053 5.174691 5.173902 7.106802 16 C 6.121467 5.822582 4.351535 4.115653 6.274292 17 C 4.828573 4.441667 2.969811 2.816679 4.892472 18 H 4.846790 4.138400 2.655312 2.141162 4.435685 19 H 6.961895 6.488258 4.986853 4.519075 6.843657 20 H 7.629103 7.626970 6.235005 6.163379 8.169587 21 H 6.485534 6.957293 5.866336 6.257314 7.648711 22 H 4.132148 4.843311 4.078259 4.835716 5.598563 11 12 13 14 15 11 H 0.000000 12 H 2.959215 0.000000 13 H 2.395391 1.754795 0.000000 14 C 6.765116 6.411387 6.272158 0.000000 15 C 7.166048 7.176189 7.102766 1.388419 0.000000 16 C 6.408998 6.775254 6.773028 2.393040 1.388993 17 C 5.050911 5.504815 5.525899 2.774669 2.416194 18 H 4.683990 5.513150 5.606317 3.851219 3.386313 19 H 7.025614 7.609985 7.649159 3.379845 2.149067 20 H 8.228242 8.239955 8.164295 2.151287 1.083278 21 H 7.599857 7.023069 6.842249 1.083481 2.148418 22 H 5.514143 4.664006 4.444148 2.138329 3.387101 16 17 18 19 20 16 C 0.000000 17 C 1.388974 0.000000 18 H 2.137327 1.076635 0.000000 19 H 1.083450 2.134929 2.445398 0.000000 20 H 2.151762 3.398235 4.279983 2.484258 0.000000 21 H 3.379865 3.858032 4.934587 4.283056 2.483521 22 H 3.852645 3.392660 4.290442 4.935915 4.280558 21 22 21 H 0.000000 22 H 2.445704 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6182455 0.6213896 0.4553773 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.3450434990 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.47D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.001134 0.025350 -0.000782 Rot= 0.999981 -0.005285 0.000064 -0.003197 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.889055960 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145530 -0.004787479 0.000003025 2 6 -0.001630705 0.011994379 0.000810424 3 7 0.001456697 -0.010884007 0.000486567 4 6 -0.000598715 0.004431369 -0.000187194 5 8 0.000699763 -0.000041100 0.000873521 6 6 -0.000037585 -0.000110506 0.000150271 7 6 -0.000026385 -0.000054237 -0.000103187 8 6 -0.000141004 0.000506984 -0.000474437 9 8 0.000762867 -0.000117181 0.000087091 10 1 -0.000122067 0.000094646 0.000262438 11 1 0.000026081 0.000072683 -0.000329523 12 1 0.000203561 0.000052306 -0.000222985 13 1 -0.000259000 0.000139071 0.000218652 14 6 0.000156334 -0.000125715 -0.000196514 15 6 -0.000329429 0.000118239 -0.000105569 16 6 0.000065272 -0.000164748 0.000138065 17 6 0.000329651 -0.001019454 -0.001006345 18 1 -0.000364521 -0.000058814 0.000088443 19 1 0.000053739 0.000025077 0.000017164 20 1 -0.000023823 -0.000020659 -0.000025348 21 1 0.000053182 0.000025451 0.000037087 22 1 -0.000128384 -0.000076307 -0.000521646 ------------------------------------------------------------------- Cartesian Forces: Max 0.011994379 RMS 0.002190514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004260973 RMS 0.000717963 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00054 0.00459 0.00746 0.01669 0.01812 Eigenvalues --- 0.01986 0.02133 0.02196 0.02269 0.02323 Eigenvalues --- 0.02654 0.02766 0.02837 0.03542 0.03572 Eigenvalues --- 0.04732 0.04782 0.05067 0.07337 0.08523 Eigenvalues --- 0.08911 0.10219 0.12700 0.13952 0.14486 Eigenvalues --- 0.15306 0.15930 0.17896 0.19588 0.21127 Eigenvalues --- 0.21609 0.22456 0.23333 0.24279 0.24829 Eigenvalues --- 0.26768 0.28249 0.30160 0.30860 0.34442 Eigenvalues --- 0.34521 0.34648 0.34757 0.34905 0.35583 Eigenvalues --- 0.35645 0.35717 0.35876 0.36323 0.38428 Eigenvalues --- 0.41036 0.42822 0.46102 0.47392 0.48619 Eigenvalues --- 0.50800 0.61581 0.91894 0.964161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86871458D-04 EMin= 5.36949367D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03410972 RMS(Int)= 0.00043609 Iteration 2 RMS(Cart)= 0.00112615 RMS(Int)= 0.00010499 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00010499 Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00001113 Iteration 4 RMS(Cart)= 0.00000375 RMS(Int)= 0.00001210 Iteration 5 RMS(Cart)= 0.00000219 RMS(Int)= 0.00001270 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00001307 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64447 0.00062 0.00000 0.00224 0.00227 2.64673 R2 2.62645 0.00009 0.00000 -0.00022 -0.00022 2.62623 R3 2.03409 -0.00051 0.00000 -0.00151 -0.00151 2.03258 R4 2.72314 0.00175 0.00000 0.00507 0.00507 2.72821 R5 2.64599 0.00070 0.00000 0.00182 0.00184 2.64783 R6 2.67304 0.00100 0.00000 0.00286 0.00293 2.67597 R7 2.67723 0.00073 0.00000 0.00128 0.00135 2.67858 R8 2.27762 0.00004 0.00000 0.00003 0.00003 2.27765 R9 2.86607 -0.00009 0.00000 -0.00082 -0.00085 2.86523 R10 2.87490 -0.00013 0.00000 -0.00187 -0.00196 2.87294 R11 2.06081 -0.00004 0.00000 -0.00011 -0.00011 2.06069 R12 2.06243 -0.00002 0.00000 -0.00009 -0.00009 2.06234 R13 2.86543 -0.00024 0.00000 -0.00067 -0.00069 2.86474 R14 2.06302 -0.00004 0.00000 -0.00006 -0.00006 2.06296 R15 2.06008 -0.00001 0.00000 -0.00006 -0.00006 2.06003 R16 2.27643 0.00006 0.00000 0.00043 0.00043 2.27686 R17 2.62373 -0.00001 0.00000 -0.00016 -0.00018 2.62355 R18 2.04748 -0.00003 0.00000 0.00000 0.00000 2.04749 R19 2.62482 0.00002 0.00000 -0.00057 -0.00059 2.62422 R20 2.04710 0.00003 0.00000 0.00000 0.00000 2.04710 R21 2.62478 -0.00000 0.00000 0.00041 0.00041 2.62519 R22 2.04742 -0.00001 0.00000 0.00007 0.00007 2.04749 R23 2.03455 -0.00036 0.00000 -0.00188 -0.00188 2.03267 A1 2.09434 0.00005 0.00000 0.00105 0.00109 2.09543 A2 2.09980 0.00012 0.00000 0.00015 0.00012 2.09993 A3 2.08904 -0.00017 0.00000 -0.00119 -0.00121 2.08783 A4 2.10777 0.00094 0.00000 -0.00048 -0.00079 2.10697 A5 2.07753 -0.00043 0.00000 -0.00199 -0.00221 2.07532 A6 2.09277 -0.00031 0.00000 0.00660 0.00630 2.09907 A7 2.17781 0.00106 0.00000 0.00152 0.00089 2.17870 A8 2.16034 -0.00049 0.00000 0.00955 0.00897 2.16931 A9 1.92914 -0.00024 0.00000 -0.00116 -0.00151 1.92763 A10 2.20044 0.00133 0.00000 0.00503 0.00498 2.20541 A11 1.90571 -0.00011 0.00000 0.00106 0.00115 1.90686 A12 2.17691 -0.00122 0.00000 -0.00602 -0.00607 2.17084 A13 1.84029 0.00018 0.00000 -0.00002 -0.00008 1.84021 A14 1.89131 0.00011 0.00000 -0.00054 -0.00052 1.89079 A15 1.88540 -0.00025 0.00000 -0.00091 -0.00090 1.88450 A16 1.99914 -0.00051 0.00000 -0.00446 -0.00443 1.99472 A17 1.97474 0.00047 0.00000 0.00581 0.00581 1.98055 A18 1.86880 0.00001 0.00000 0.00001 0.00001 1.86881 A19 1.83728 0.00028 0.00000 0.00136 0.00130 1.83858 A20 1.98466 -0.00054 0.00000 -0.00460 -0.00460 1.98006 A21 1.98985 0.00043 0.00000 0.00547 0.00550 1.99535 A22 1.88689 0.00007 0.00000 -0.00140 -0.00139 1.88551 A23 1.89193 -0.00031 0.00000 -0.00126 -0.00125 1.89068 A24 1.86922 0.00005 0.00000 0.00019 0.00019 1.86940 A25 1.90436 -0.00002 0.00000 0.00104 0.00114 1.90550 A26 2.19814 0.00089 0.00000 0.00624 0.00619 2.20433 A27 2.18068 -0.00087 0.00000 -0.00728 -0.00732 2.17335 A28 2.11091 0.00027 0.00000 0.00167 0.00166 2.11257 A29 2.07409 -0.00019 0.00000 -0.00193 -0.00193 2.07216 A30 2.09814 -0.00007 0.00000 0.00029 0.00029 2.09843 A31 2.07686 -0.00017 0.00000 -0.00233 -0.00237 2.07449 A32 2.10317 0.00009 0.00000 0.00125 0.00126 2.10443 A33 2.10310 0.00008 0.00000 0.00114 0.00115 2.10425 A34 2.10947 0.00020 0.00000 0.00242 0.00241 2.11189 A35 2.09840 -0.00004 0.00000 0.00006 0.00006 2.09846 A36 2.07529 -0.00016 0.00000 -0.00246 -0.00246 2.07283 A37 2.09596 0.00013 0.00000 0.00020 0.00024 2.09620 A38 2.09872 0.00005 0.00000 0.00136 0.00134 2.10006 A39 2.08837 -0.00018 0.00000 -0.00151 -0.00153 2.08684 D1 3.08752 0.00120 0.00000 0.02319 0.02306 3.11058 D2 0.05458 -0.00101 0.00000 -0.02099 -0.02095 0.03363 D3 -0.05574 0.00125 0.00000 0.02439 0.02428 -0.03146 D4 -3.08868 -0.00096 0.00000 -0.01979 -0.01973 -3.10840 D5 -0.02487 0.00036 0.00000 0.00849 0.00847 -0.01640 D6 3.12678 0.00026 0.00000 0.00549 0.00549 3.13227 D7 3.11837 0.00032 0.00000 0.00730 0.00726 3.12564 D8 -0.01316 0.00021 0.00000 0.00429 0.00428 -0.00889 D9 -0.10472 -0.00426 0.00000 0.00000 -0.00000 -0.10472 D10 2.82805 -0.00220 0.00000 0.06433 0.06444 2.89249 D11 2.92727 -0.00203 0.00000 0.04403 0.04407 2.97134 D12 -0.42314 0.00003 0.00000 0.10836 0.10851 -0.31463 D13 -0.05257 0.00102 0.00000 0.02123 0.02119 -0.03137 D14 3.10691 0.00092 0.00000 0.01741 0.01739 3.12430 D15 -3.08646 -0.00125 0.00000 -0.02212 -0.02216 -3.10862 D16 0.07302 -0.00136 0.00000 -0.02594 -0.02597 0.04705 D17 -0.12999 0.00102 0.00000 0.03924 0.03908 -0.09091 D18 3.02857 0.00100 0.00000 0.03479 0.03458 3.06315 D19 -3.08653 -0.00076 0.00000 -0.01886 -0.01877 -3.10529 D20 0.07203 -0.00078 0.00000 -0.02331 -0.02327 0.04876 D21 -3.07788 -0.00117 0.00000 -0.03418 -0.03427 -3.11215 D22 0.06556 -0.00119 0.00000 -0.03595 -0.03602 0.02954 D23 -0.11912 0.00079 0.00000 0.02223 0.02219 -0.09694 D24 3.02432 0.00076 0.00000 0.02045 0.02044 3.04475 D25 0.00340 0.00045 0.00000 0.01483 0.01481 0.01820 D26 2.15146 -0.00000 0.00000 0.00924 0.00923 2.16069 D27 -2.11272 -0.00007 0.00000 0.00849 0.00850 -2.10422 D28 -3.12152 0.00040 0.00000 0.01032 0.01028 -3.11123 D29 -0.97345 -0.00005 0.00000 0.00473 0.00471 -0.96875 D30 1.04555 -0.00012 0.00000 0.00399 0.00398 1.04953 D31 -0.07053 -0.00001 0.00000 -0.00173 -0.00171 -0.07225 D32 1.99165 -0.00004 0.00000 -0.00507 -0.00507 1.98658 D33 -2.14173 -0.00006 0.00000 -0.00412 -0.00411 -2.14584 D34 -2.14819 0.00003 0.00000 0.00149 0.00149 -2.14670 D35 -0.08601 -0.00000 0.00000 -0.00186 -0.00186 -0.08787 D36 2.06379 -0.00002 0.00000 -0.00090 -0.00090 2.06289 D37 1.98637 0.00004 0.00000 0.00028 0.00029 1.98666 D38 -2.23463 0.00001 0.00000 -0.00306 -0.00307 -2.23770 D39 -0.08483 -0.00000 0.00000 -0.00210 -0.00211 -0.08694 D40 0.11616 -0.00044 0.00000 -0.01185 -0.01185 0.10431 D41 -3.02725 -0.00042 0.00000 -0.01008 -0.01012 -3.03737 D42 -2.01073 -0.00000 0.00000 -0.00646 -0.00644 -2.01717 D43 1.12904 0.00002 0.00000 -0.00469 -0.00471 1.12433 D44 2.25184 0.00006 0.00000 -0.00528 -0.00527 2.24657 D45 -0.89157 0.00009 0.00000 -0.00351 -0.00354 -0.89512 D46 -0.00759 0.00026 0.00000 0.00396 0.00397 -0.00362 D47 -3.13730 -0.00006 0.00000 -0.00150 -0.00149 -3.13879 D48 3.12381 0.00037 0.00000 0.00700 0.00699 3.13080 D49 -0.00590 0.00005 0.00000 0.00153 0.00153 -0.00437 D50 0.00968 -0.00025 0.00000 -0.00376 -0.00375 0.00593 D51 -3.12436 -0.00036 0.00000 -0.00692 -0.00692 -3.13129 D52 3.13939 0.00007 0.00000 0.00170 0.00171 3.14111 D53 0.00536 -0.00004 0.00000 -0.00146 -0.00146 0.00389 D54 0.02070 -0.00039 0.00000 -0.00891 -0.00892 0.01178 D55 -3.13867 -0.00028 0.00000 -0.00508 -0.00511 3.13940 D56 -3.12835 -0.00028 0.00000 -0.00578 -0.00578 -3.13412 D57 -0.00453 -0.00017 0.00000 -0.00195 -0.00197 -0.00651 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.129572 0.001800 NO RMS Displacement 0.034163 0.001200 NO Predicted change in Energy=-1.469825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217685 -0.170596 2.069422 2 6 0 -0.006970 -0.000552 1.386116 3 7 0 1.244632 0.047747 2.104063 4 6 0 1.368089 0.055064 3.514714 5 8 0 0.464843 0.110888 4.310791 6 6 0 2.836438 -0.001417 3.888424 7 6 0 3.589747 -0.016925 2.567977 8 6 0 2.519257 -0.074229 1.496114 9 8 0 2.738371 -0.203442 0.318410 10 1 0 4.189204 0.879703 2.399273 11 1 0 4.250953 -0.873860 2.438256 12 1 0 3.061985 0.855892 4.523468 13 1 0 2.996423 -0.897291 4.490786 14 6 0 -2.417597 -0.178154 1.368328 15 6 0 -2.443572 0.000365 -0.008224 16 6 0 -1.244576 0.192738 -0.681895 17 6 0 -0.034162 0.200968 -0.000222 18 1 0 0.881024 0.349961 -0.545419 19 1 0 -1.239772 0.343814 -1.754786 20 1 0 -3.383453 -0.004296 -0.546830 21 1 0 -3.340730 -0.320048 1.917533 22 1 0 -1.225247 -0.296328 3.137617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400590 0.000000 3 N 2.472221 1.443706 0.000000 4 C 2.970861 2.534720 1.416062 0.000000 5 O 2.816711 2.964582 2.341304 1.205283 0.000000 6 C 4.446718 3.787679 2.391696 1.516212 2.411528 7 C 4.835656 3.785952 2.391435 2.416042 3.580330 8 C 3.781891 2.529693 1.417444 2.327370 3.489597 9 O 4.326372 2.952635 2.341561 3.487242 4.605088 10 H 5.517823 4.405588 3.074054 3.143713 4.256271 11 H 5.525995 4.472089 3.162122 3.214432 4.337136 12 H 5.039007 4.471572 3.131995 2.127955 2.710241 13 H 4.914244 4.411744 3.107784 2.123951 2.730883 14 C 1.389741 2.417226 3.742226 4.358071 4.129176 15 C 2.418397 2.807350 4.250511 5.190649 5.208165 16 C 2.775335 2.417789 3.738815 4.945352 5.277852 17 C 2.412926 1.401172 2.467145 3.787132 4.340731 18 H 3.393074 2.154581 2.691337 4.099863 4.879870 19 H 3.858715 3.391704 4.598982 5.886590 6.304854 20 H 3.400439 3.890622 5.333771 6.251145 6.198317 21 H 2.133713 3.390935 4.603869 4.986449 4.516168 22 H 1.075595 2.153935 2.699430 2.644062 2.097275 6 7 8 9 10 6 C 0.000000 7 C 1.520295 0.000000 8 C 2.414343 1.515956 0.000000 9 O 3.577071 2.412505 1.204863 0.000000 10 H 2.196342 1.091674 2.124713 2.758281 0.000000 11 H 2.205675 1.090119 2.127396 2.689073 1.755083 12 H 1.090472 2.205514 3.213184 4.348498 2.404869 13 H 1.091342 2.196423 3.142162 4.237540 2.992467 14 C 5.829838 6.128077 4.939600 5.261841 6.769913 15 C 6.562193 6.560338 5.186353 5.196225 7.110766 16 C 6.130269 5.828920 4.356769 4.125704 6.284225 17 C 4.837652 4.447003 2.972322 2.819931 4.904598 18 H 4.858608 4.143068 2.651716 2.121836 4.460481 19 H 6.969971 6.491584 4.987325 4.519209 6.856906 20 H 7.639276 7.637257 6.246639 6.185873 8.173501 21 H 6.491791 6.967530 5.880261 6.286991 7.640117 22 H 4.141010 4.856616 4.094528 4.864855 5.589676 11 12 13 14 15 11 H 0.000000 12 H 2.958682 0.000000 13 H 2.405676 1.754713 0.000000 14 C 6.789574 6.407025 6.291146 0.000000 15 C 7.180961 7.181874 7.116209 1.388322 0.000000 16 C 6.408886 6.788376 6.777232 2.391015 1.388679 17 C 5.046151 5.520763 5.528089 2.774423 2.417759 18 H 4.664384 5.541315 5.603027 3.849965 3.385813 19 H 7.015155 7.627831 7.648063 3.378396 2.148853 20 H 8.243243 8.245697 8.177887 2.151961 1.083280 21 H 7.629648 7.012025 6.863990 1.083483 2.148511 22 H 5.550803 4.650650 4.473781 2.136831 3.386541 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.135772 1.075641 0.000000 19 H 1.083486 2.133634 2.441390 0.000000 20 H 2.152176 3.399804 4.279167 2.485098 0.000000 21 H 3.378438 3.857802 4.933382 4.282601 2.484876 22 H 3.850744 3.392936 4.291715 4.934126 4.279987 21 22 21 H 0.000000 22 H 2.442220 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6159391 0.6198765 0.4529745 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6750004136 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.38D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.002194 0.025552 0.001491 Rot= 0.999986 -0.004801 -0.000014 -0.002398 Ang= -0.61 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889212949 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397492 -0.003237139 -0.000335864 2 6 -0.000672359 0.007122635 0.000427335 3 7 0.000463352 -0.007216212 -0.000005921 4 6 -0.000293127 0.003505165 0.000063771 5 8 -0.000062216 -0.000053347 -0.000082346 6 6 0.000050081 0.000009009 0.000009895 7 6 -0.000010428 -0.000000667 -0.000002591 8 6 0.000030828 0.000045458 -0.000210577 9 8 -0.000348098 0.000113476 -0.000088344 10 1 -0.000004550 -0.000009434 -0.000010245 11 1 0.000001991 0.000000404 0.000005310 12 1 -0.000003075 -0.000006058 0.000002226 13 1 -0.000014645 0.000000532 -0.000003501 14 6 -0.000031250 0.000014203 0.000050439 15 6 0.000016002 0.000003068 0.000036114 16 6 0.000070389 0.000007468 -0.000103599 17 6 0.000132459 -0.000278129 0.000199926 18 1 0.000240533 0.000025533 -0.000023458 19 1 0.000002200 -0.000007441 -0.000002386 20 1 0.000006634 -0.000000069 0.000005401 21 1 -0.000007334 0.000004033 -0.000001064 22 1 0.000035126 -0.000042487 0.000069477 ------------------------------------------------------------------- Cartesian Forces: Max 0.007216212 RMS 0.001388318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045683 RMS 0.000458386 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 60 out of 61 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= -1.57D-04 DEPred=-1.47D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.8719D+00 5.2483D-01 Trust test= 1.07D+00 RLast= 1.75D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00422 0.00705 0.01641 0.01802 Eigenvalues --- 0.01941 0.02138 0.02190 0.02269 0.02321 Eigenvalues --- 0.02653 0.02765 0.02837 0.03542 0.03573 Eigenvalues --- 0.04718 0.04794 0.05058 0.07340 0.08530 Eigenvalues --- 0.08912 0.10231 0.12734 0.13958 0.14495 Eigenvalues --- 0.15304 0.15933 0.17983 0.19622 0.21144 Eigenvalues --- 0.21647 0.22465 0.23368 0.24319 0.24925 Eigenvalues --- 0.26813 0.28539 0.30262 0.30920 0.34444 Eigenvalues --- 0.34525 0.34649 0.34757 0.34904 0.35584 Eigenvalues --- 0.35646 0.35717 0.35878 0.36345 0.38830 Eigenvalues --- 0.41124 0.42815 0.46553 0.47486 0.48610 Eigenvalues --- 0.52530 0.61150 0.91898 0.964151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30973181D-05 EMin= 5.36319915D-04 Quartic linear search produced a step of 0.13121. Iteration 1 RMS(Cart)= 0.00785193 RMS(Int)= 0.00003539 Iteration 2 RMS(Cart)= 0.00005608 RMS(Int)= 0.00001948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001948 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64673 -0.00018 0.00030 -0.00019 0.00011 2.64685 R2 2.62623 -0.00000 -0.00003 -0.00006 -0.00008 2.62615 R3 2.03258 0.00007 -0.00020 0.00023 0.00003 2.03261 R4 2.72821 -0.00045 0.00066 -0.00065 0.00001 2.72822 R5 2.64783 -0.00027 0.00024 -0.00037 -0.00012 2.64771 R6 2.67597 -0.00018 0.00038 -0.00056 -0.00016 2.67581 R7 2.67858 -0.00037 0.00018 -0.00084 -0.00066 2.67793 R8 2.27765 -0.00001 0.00000 -0.00011 -0.00011 2.27754 R9 2.86523 0.00012 -0.00011 0.00060 0.00049 2.86571 R10 2.87294 0.00021 -0.00026 0.00030 0.00003 2.87297 R11 2.06069 -0.00000 -0.00001 0.00002 0.00000 2.06070 R12 2.06234 -0.00000 -0.00001 -0.00009 -0.00010 2.06224 R13 2.86474 0.00002 -0.00009 0.00014 0.00004 2.86478 R14 2.06296 -0.00001 -0.00001 -0.00012 -0.00013 2.06284 R15 2.06003 -0.00000 -0.00001 0.00019 0.00018 2.06021 R16 2.27686 0.00001 0.00006 0.00010 0.00015 2.27701 R17 2.62355 0.00011 -0.00002 0.00014 0.00011 2.62366 R18 2.04749 0.00001 0.00000 0.00003 0.00003 2.04752 R19 2.62422 0.00013 -0.00008 0.00024 0.00016 2.62438 R20 2.04710 -0.00001 0.00000 0.00000 0.00000 2.04710 R21 2.62519 -0.00004 0.00005 0.00002 0.00008 2.62526 R22 2.04749 0.00000 0.00001 -0.00002 -0.00001 2.04748 R23 2.03267 0.00022 -0.00025 0.00040 0.00015 2.03282 A1 2.09543 -0.00018 0.00014 -0.00046 -0.00031 2.09512 A2 2.09993 0.00006 0.00002 -0.00034 -0.00033 2.09960 A3 2.08783 0.00012 -0.00016 0.00080 0.00064 2.08847 A4 2.10697 0.00033 -0.00010 0.00023 0.00007 2.10705 A5 2.07532 0.00038 -0.00029 0.00097 0.00064 2.07596 A6 2.09907 -0.00064 0.00083 -0.00101 -0.00024 2.09883 A7 2.17870 0.00038 0.00012 0.00048 0.00048 2.17918 A8 2.16931 -0.00071 0.00118 -0.00098 0.00008 2.16939 A9 1.92763 0.00047 -0.00020 0.00143 0.00115 1.92878 A10 2.20541 0.00003 0.00065 -0.00036 0.00028 2.20569 A11 1.90686 -0.00028 0.00015 -0.00070 -0.00054 1.90632 A12 2.17084 0.00025 -0.00080 0.00108 0.00027 2.17111 A13 1.84021 0.00001 -0.00001 0.00016 0.00013 1.84034 A14 1.89079 -0.00000 -0.00007 -0.00021 -0.00027 1.89051 A15 1.88450 -0.00001 -0.00012 0.00000 -0.00011 1.88439 A16 1.99472 -0.00015 -0.00058 -0.00000 -0.00057 1.99414 A17 1.98055 0.00015 0.00076 -0.00012 0.00065 1.98119 A18 1.86881 0.00000 0.00000 0.00015 0.00015 1.86896 A19 1.83858 -0.00000 0.00017 0.00030 0.00045 1.83903 A20 1.98006 -0.00017 -0.00060 0.00112 0.00052 1.98058 A21 1.99535 0.00018 0.00072 -0.00111 -0.00039 1.99497 A22 1.88551 0.00001 -0.00018 0.00031 0.00013 1.88564 A23 1.89068 -0.00001 -0.00016 -0.00013 -0.00029 1.89040 A24 1.86940 -0.00000 0.00002 -0.00044 -0.00042 1.86899 A25 1.90550 -0.00016 0.00015 -0.00019 -0.00004 1.90546 A26 2.20433 -0.00033 0.00081 -0.00079 0.00002 2.20435 A27 2.17335 0.00049 -0.00096 0.00099 0.00002 2.17338 A28 2.11257 -0.00006 0.00022 -0.00024 -0.00002 2.11254 A29 2.07216 0.00003 -0.00025 0.00031 0.00005 2.07222 A30 2.09843 0.00003 0.00004 -0.00006 -0.00002 2.09841 A31 2.07449 0.00009 -0.00031 0.00051 0.00019 2.07468 A32 2.10443 -0.00004 0.00017 -0.00028 -0.00011 2.10431 A33 2.10425 -0.00004 0.00015 -0.00022 -0.00007 2.10418 A34 2.11189 -0.00010 0.00032 -0.00034 -0.00002 2.11186 A35 2.09846 0.00005 0.00001 0.00002 0.00003 2.09849 A36 2.07283 0.00005 -0.00032 0.00032 -0.00000 2.07283 A37 2.09620 -0.00010 0.00003 -0.00038 -0.00035 2.09585 A38 2.10006 -0.00005 0.00018 -0.00051 -0.00034 2.09972 A39 2.08684 0.00015 -0.00020 0.00091 0.00071 2.08754 D1 3.11058 0.00063 0.00303 0.00130 0.00431 3.11489 D2 0.03363 -0.00059 -0.00275 -0.00200 -0.00475 0.02888 D3 -0.03146 0.00071 0.00319 0.00126 0.00443 -0.02703 D4 -3.10840 -0.00051 -0.00259 -0.00204 -0.00463 -3.11303 D5 -0.01640 0.00025 0.00111 0.00130 0.00241 -0.01399 D6 3.13227 0.00017 0.00072 0.00081 0.00153 3.13380 D7 3.12564 0.00017 0.00095 0.00134 0.00229 3.12793 D8 -0.00889 0.00009 0.00056 0.00085 0.00141 -0.00747 D9 -0.10472 -0.00305 -0.00000 0.00000 -0.00000 -0.10472 D10 2.89249 -0.00166 0.00846 0.00886 0.01733 2.90982 D11 2.97134 -0.00177 0.00578 0.00342 0.00921 2.98055 D12 -0.31463 -0.00039 0.01424 0.01229 0.02654 -0.28809 D13 -0.03137 0.00058 0.00278 0.00158 0.00436 -0.02701 D14 3.12430 0.00050 0.00228 0.00044 0.00272 3.12702 D15 -3.10862 -0.00067 -0.00291 -0.00175 -0.00466 -3.11328 D16 0.04705 -0.00075 -0.00341 -0.00289 -0.00630 0.04075 D17 -0.09091 0.00074 0.00513 0.00475 0.00986 -0.08105 D18 3.06315 0.00063 0.00454 0.00368 0.00819 3.07134 D19 -3.10529 -0.00039 -0.00246 -0.00290 -0.00535 -3.11064 D20 0.04876 -0.00051 -0.00305 -0.00397 -0.00702 0.04174 D21 -3.11215 -0.00071 -0.00450 0.00024 -0.00427 -3.11642 D22 0.02954 -0.00074 -0.00473 0.00066 -0.00408 0.02546 D23 -0.09694 0.00051 0.00291 0.00796 0.01087 -0.08607 D24 3.04475 0.00048 0.00268 0.00838 0.01106 3.05582 D25 0.01820 0.00030 0.00194 -0.00153 0.00041 0.01861 D26 2.16069 0.00014 0.00121 -0.00155 -0.00034 2.16034 D27 -2.10422 0.00013 0.00112 -0.00148 -0.00036 -2.10458 D28 -3.11123 0.00020 0.00135 -0.00256 -0.00122 -3.11245 D29 -0.96875 0.00003 0.00062 -0.00258 -0.00197 -0.97072 D30 1.04953 0.00002 0.00052 -0.00251 -0.00199 1.04754 D31 -0.07225 0.00000 -0.00022 0.00598 0.00576 -0.06649 D32 1.98658 -0.00008 -0.00067 0.00716 0.00649 1.99307 D33 -2.14584 -0.00008 -0.00054 0.00657 0.00603 -2.13981 D34 -2.14670 0.00008 0.00020 0.00614 0.00634 -2.14036 D35 -0.08787 -0.00001 -0.00024 0.00731 0.00707 -0.08080 D36 2.06289 -0.00001 -0.00012 0.00672 0.00661 2.06950 D37 1.98666 0.00008 0.00004 0.00602 0.00606 1.99272 D38 -2.23770 -0.00001 -0.00040 0.00720 0.00679 -2.23091 D39 -0.08694 -0.00001 -0.00028 0.00661 0.00633 -0.08061 D40 0.10431 -0.00032 -0.00155 -0.00864 -0.01020 0.09412 D41 -3.03737 -0.00029 -0.00133 -0.00906 -0.01039 -3.04776 D42 -2.01717 -0.00012 -0.00084 -0.01028 -0.01112 -2.02829 D43 1.12433 -0.00009 -0.00062 -0.01070 -0.01132 1.11302 D44 2.24657 -0.00012 -0.00069 -0.00986 -0.01055 2.23602 D45 -0.89512 -0.00009 -0.00047 -0.01028 -0.01075 -0.90586 D46 -0.00362 0.00012 0.00052 -0.00012 0.00040 -0.00321 D47 -3.13879 -0.00004 -0.00020 -0.00037 -0.00057 -3.13936 D48 3.13080 0.00021 0.00092 0.00038 0.00129 3.13209 D49 -0.00437 0.00004 0.00020 0.00012 0.00032 -0.00405 D50 0.00593 -0.00013 -0.00049 -0.00031 -0.00080 0.00513 D51 -3.13129 -0.00021 -0.00091 -0.00053 -0.00144 -3.13272 D52 3.14111 0.00004 0.00022 -0.00005 0.00017 3.14128 D53 0.00389 -0.00004 -0.00019 -0.00027 -0.00047 0.00342 D54 0.01178 -0.00023 -0.00117 -0.00045 -0.00162 0.01016 D55 3.13940 -0.00016 -0.00067 0.00067 -0.00000 3.13940 D56 -3.13412 -0.00015 -0.00076 -0.00023 -0.00099 -3.13512 D57 -0.00651 -0.00008 -0.00026 0.00089 0.00062 -0.00588 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.048623 0.001800 NO RMS Displacement 0.007853 0.001200 NO Predicted change in Energy=-8.198737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219661 -0.164759 2.070843 2 6 0 -0.008120 0.000584 1.387725 3 7 0 1.243733 0.042329 2.105655 4 6 0 1.367963 0.047431 3.516160 5 8 0 0.465168 0.096871 4.313081 6 6 0 2.837169 -0.004481 3.888206 7 6 0 3.589264 -0.014168 2.566996 8 6 0 2.518194 -0.064552 1.495336 9 8 0 2.737047 -0.177712 0.315850 10 1 0 4.190442 0.881953 2.402203 11 1 0 4.248975 -0.871643 2.432511 12 1 0 3.060127 0.852706 4.524330 13 1 0 3.000846 -0.900706 4.488955 14 6 0 -2.418966 -0.171087 1.368786 15 6 0 -2.443088 0.001210 -0.008652 16 6 0 -1.242823 0.185580 -0.682472 17 6 0 -0.032867 0.192942 0.000106 18 1 0 0.883740 0.335606 -0.544557 19 1 0 -1.236595 0.330355 -1.756216 20 1 0 -3.382536 -0.002979 -0.548020 21 1 0 -3.343061 -0.307854 1.917706 22 1 0 -1.227749 -0.287627 3.139385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400650 0.000000 3 N 2.472328 1.443711 0.000000 4 C 2.971492 2.534964 1.415975 0.000000 5 O 2.816864 2.964959 2.341339 1.205225 0.000000 6 C 4.448187 3.787889 2.391385 1.516469 2.411883 7 C 4.836797 3.785772 2.391139 2.416378 3.580659 8 C 3.783227 2.529444 1.417097 2.327939 3.490080 9 O 4.328476 2.952397 2.341326 3.488132 4.605940 10 H 5.520382 4.408390 3.078312 3.147016 4.259751 11 H 5.525982 4.469365 3.158111 3.212355 4.334947 12 H 5.037005 4.469737 3.131452 2.127978 2.711038 13 H 4.919509 4.414050 3.107553 2.124053 2.730523 14 C 1.389696 2.417024 3.742176 4.358876 4.130242 15 C 2.418392 2.806944 4.250251 5.191392 5.210036 16 C 2.775612 2.417525 3.738600 4.946090 5.280213 17 C 2.413376 1.401106 2.466926 3.787629 4.342697 18 H 3.393373 2.154383 2.690582 4.099628 4.881480 19 H 3.858991 3.391499 4.598808 5.887421 6.307684 20 H 3.400389 3.890219 5.333517 6.251988 6.200410 21 H 2.133718 3.390847 4.603979 4.987488 4.517103 22 H 1.075613 2.153804 2.699202 2.644229 2.095559 6 7 8 9 10 6 C 0.000000 7 C 1.520308 0.000000 8 C 2.414784 1.515977 0.000000 9 O 3.577955 2.412609 1.204944 0.000000 10 H 2.196661 1.091606 2.124781 2.754654 0.000000 11 H 2.205497 1.090216 2.127274 2.692159 1.754835 12 H 1.090474 2.205133 3.210897 4.344819 2.404557 13 H 1.091288 2.196841 3.145451 4.243480 2.991245 14 C 5.831139 6.128552 4.939930 5.262431 6.772083 15 C 6.562519 6.559228 5.184653 5.193372 7.112781 16 C 6.129727 5.826492 4.353235 4.119222 6.286534 17 C 4.836673 4.444283 2.968152 2.812383 4.907254 18 H 4.856021 4.138112 2.644378 2.106785 4.462754 19 H 6.969015 6.488280 4.982668 4.510146 6.859259 20 H 7.639688 7.636062 6.244815 6.182726 8.175385 21 H 6.493854 6.968856 5.881487 6.288926 7.642253 22 H 4.143002 4.858603 4.096919 4.868679 5.591793 11 12 13 14 15 11 H 0.000000 12 H 2.960144 0.000000 13 H 2.405750 1.754771 0.000000 14 C 6.788500 6.405159 6.296202 0.000000 15 C 7.176689 7.180414 7.118872 1.388381 0.000000 16 C 6.401616 6.787578 6.777345 2.391272 1.388763 17 C 5.038264 5.520009 5.527137 2.774755 2.417851 18 H 4.652440 5.540548 5.598826 3.850387 3.386266 19 H 7.005834 7.627577 7.646802 3.378621 2.148940 20 H 8.238817 8.244322 8.180746 2.151946 1.083281 21 H 7.630327 7.010150 6.870804 1.083499 2.148564 22 H 5.552950 4.648044 4.480873 2.137194 3.386829 16 17 18 19 20 16 C 0.000000 17 C 1.389230 0.000000 18 H 2.136304 1.075723 0.000000 19 H 1.083478 2.133662 2.442123 0.000000 20 H 2.152210 3.399869 4.279692 2.485139 0.000000 21 H 3.378669 3.858156 4.933824 4.282781 2.484816 22 H 3.851070 3.393193 4.291647 4.934459 4.280314 21 22 21 H 0.000000 22 H 2.442837 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6155388 0.6202819 0.4528400 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7171536495 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.36D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000735 0.008760 0.000519 Rot= 0.999998 -0.001482 -0.000040 -0.000934 Ang= -0.20 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.889221431 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400072 -0.002933688 -0.000313188 2 6 -0.000454314 0.006166367 0.000376494 3 7 0.000220493 -0.006342508 -0.000165917 4 6 0.000000873 0.003114189 -0.000035576 5 8 -0.000083957 -0.000013610 -0.000040721 6 6 -0.000075554 -0.000001611 -0.000008648 7 6 0.000048513 -0.000012728 -0.000020638 8 6 0.000037865 0.000020451 0.000021244 9 8 0.000044054 0.000011732 0.000039302 10 1 -0.000011025 0.000003205 -0.000014652 11 1 -0.000016930 -0.000004025 0.000028518 12 1 0.000003949 -0.000003081 0.000015888 13 1 0.000014600 -0.000004198 0.000009542 14 6 -0.000026222 0.000016400 0.000031502 15 6 0.000047712 0.000004319 -0.000022884 16 6 -0.000041202 -0.000009341 0.000014484 17 6 -0.000065885 -0.000007659 0.000048564 18 1 -0.000031207 0.000001526 -0.000002532 19 1 -0.000003973 -0.000002124 -0.000007385 20 1 0.000000293 0.000004990 0.000005524 21 1 0.000001360 -0.000007063 -0.000007670 22 1 -0.000009515 -0.000001542 0.000048746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006342508 RMS 0.001214076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002805638 RMS 0.000403870 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 60 out of 61 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= -8.48D-06 DEPred=-8.20D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.8719D+00 1.6091D-01 Trust test= 1.03D+00 RLast= 5.36D-02 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00053 0.00326 0.00685 0.01661 0.01798 Eigenvalues --- 0.01933 0.02144 0.02189 0.02270 0.02320 Eigenvalues --- 0.02654 0.02763 0.02838 0.03541 0.03572 Eigenvalues --- 0.04719 0.04797 0.05056 0.07339 0.08533 Eigenvalues --- 0.08919 0.10247 0.12794 0.13957 0.14499 Eigenvalues --- 0.15337 0.15934 0.18005 0.19757 0.21143 Eigenvalues --- 0.21647 0.22566 0.23385 0.24375 0.24927 Eigenvalues --- 0.26874 0.28773 0.30453 0.31024 0.34453 Eigenvalues --- 0.34529 0.34649 0.34759 0.35008 0.35584 Eigenvalues --- 0.35648 0.35717 0.35885 0.36348 0.39275 Eigenvalues --- 0.41131 0.42887 0.47156 0.47545 0.48642 Eigenvalues --- 0.54808 0.68431 0.91901 0.964111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.53371336D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35146 -0.35146 Iteration 1 RMS(Cart)= 0.00260956 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64685 -0.00010 0.00004 -0.00008 -0.00004 2.64680 R2 2.62615 -0.00000 -0.00003 0.00004 0.00001 2.62615 R3 2.03261 0.00005 0.00001 0.00000 0.00001 2.03263 R4 2.72822 -0.00002 0.00000 0.00009 0.00009 2.72831 R5 2.64771 -0.00004 -0.00004 -0.00002 -0.00007 2.64764 R6 2.67581 -0.00009 -0.00006 0.00017 0.00012 2.67592 R7 2.67793 0.00004 -0.00023 0.00021 -0.00002 2.67791 R8 2.27754 0.00004 -0.00004 0.00006 0.00002 2.27757 R9 2.86571 -0.00005 0.00017 -0.00046 -0.00029 2.86542 R10 2.87297 0.00004 0.00001 -0.00006 -0.00005 2.87292 R11 2.06070 0.00001 0.00000 0.00005 0.00005 2.06074 R12 2.06224 0.00001 -0.00004 0.00004 0.00001 2.06224 R13 2.86478 0.00002 0.00001 0.00003 0.00004 2.86482 R14 2.06284 -0.00000 -0.00004 -0.00001 -0.00005 2.06278 R15 2.06021 -0.00001 0.00006 -0.00004 0.00003 2.06023 R16 2.27701 -0.00003 0.00005 -0.00005 0.00001 2.27702 R17 2.62366 0.00000 0.00004 -0.00005 -0.00001 2.62365 R18 2.04752 -0.00000 0.00001 -0.00002 -0.00001 2.04751 R19 2.62438 -0.00004 0.00006 -0.00019 -0.00014 2.62425 R20 2.04710 -0.00000 0.00000 -0.00001 -0.00001 2.04710 R21 2.62526 0.00001 0.00003 0.00002 0.00005 2.62531 R22 2.04748 0.00001 -0.00001 0.00003 0.00002 2.04750 R23 2.03282 -0.00003 0.00005 -0.00011 -0.00006 2.03276 A1 2.09512 0.00001 -0.00011 0.00026 0.00015 2.09527 A2 2.09960 0.00000 -0.00012 0.00034 0.00022 2.09982 A3 2.08847 -0.00001 0.00022 -0.00060 -0.00037 2.08809 A4 2.10705 -0.00028 0.00003 -0.00066 -0.00064 2.10641 A5 2.07596 0.00004 0.00022 -0.00039 -0.00017 2.07579 A6 2.09883 0.00029 -0.00008 0.00098 0.00089 2.09972 A7 2.17918 -0.00031 0.00017 -0.00080 -0.00065 2.17852 A8 2.16939 0.00036 0.00003 0.00127 0.00128 2.17066 A9 1.92878 0.00005 0.00040 -0.00049 -0.00010 1.92867 A10 2.20569 -0.00011 0.00010 -0.00023 -0.00013 2.20556 A11 1.90632 0.00003 -0.00019 0.00043 0.00024 1.90657 A12 2.17111 0.00008 0.00010 -0.00021 -0.00011 2.17100 A13 1.84034 -0.00002 0.00005 -0.00005 -0.00001 1.84033 A14 1.89051 0.00001 -0.00010 0.00000 -0.00009 1.89042 A15 1.88439 0.00001 -0.00004 0.00024 0.00021 1.88460 A16 1.99414 -0.00012 -0.00020 0.00005 -0.00015 1.99400 A17 1.98119 0.00014 0.00023 -0.00001 0.00021 1.98141 A18 1.86896 -0.00001 0.00005 -0.00021 -0.00016 1.86881 A19 1.83903 0.00003 0.00016 -0.00002 0.00013 1.83917 A20 1.98058 -0.00013 0.00018 0.00027 0.00046 1.98103 A21 1.99497 0.00011 -0.00014 -0.00032 -0.00045 1.99451 A22 1.88564 -0.00002 0.00005 -0.00011 -0.00006 1.88558 A23 1.89040 -0.00000 -0.00010 -0.00003 -0.00013 1.89027 A24 1.86899 0.00001 -0.00015 0.00019 0.00004 1.86903 A25 1.90546 -0.00006 -0.00001 0.00021 0.00019 1.90564 A26 2.20435 0.00009 0.00001 0.00020 0.00021 2.20456 A27 2.17338 -0.00003 0.00001 -0.00041 -0.00040 2.17298 A28 2.11254 -0.00002 -0.00001 -0.00001 -0.00001 2.11253 A29 2.07222 0.00001 0.00002 -0.00004 -0.00002 2.07220 A30 2.09841 0.00001 -0.00001 0.00004 0.00004 2.09844 A31 2.07468 0.00001 0.00007 -0.00015 -0.00009 2.07459 A32 2.10431 -0.00001 -0.00004 0.00008 0.00004 2.10436 A33 2.10418 0.00000 -0.00002 0.00007 0.00004 2.10422 A34 2.11186 -0.00000 -0.00001 0.00008 0.00007 2.11193 A35 2.09849 -0.00000 0.00001 -0.00002 -0.00001 2.09848 A36 2.07283 0.00001 -0.00000 -0.00006 -0.00006 2.07277 A37 2.09585 -0.00002 -0.00012 0.00020 0.00008 2.09593 A38 2.09972 0.00003 -0.00012 0.00009 -0.00003 2.09970 A39 2.08754 -0.00001 0.00025 -0.00030 -0.00005 2.08749 D1 3.11489 0.00056 0.00152 -0.00102 0.00050 3.11538 D2 0.02888 -0.00049 -0.00167 0.00049 -0.00118 0.02771 D3 -0.02703 0.00062 0.00156 -0.00096 0.00060 -0.02643 D4 -3.11303 -0.00042 -0.00163 0.00055 -0.00107 -3.11410 D5 -0.01399 0.00020 0.00085 -0.00030 0.00055 -0.01344 D6 3.13380 0.00013 0.00054 -0.00038 0.00016 3.13396 D7 3.12793 0.00013 0.00080 -0.00036 0.00044 3.12837 D8 -0.00747 0.00006 0.00050 -0.00044 0.00005 -0.00742 D9 -0.10472 -0.00281 -0.00000 0.00000 0.00000 -0.10472 D10 2.90982 -0.00162 0.00609 -0.00034 0.00575 2.91557 D11 2.98055 -0.00175 0.00324 -0.00157 0.00166 2.98222 D12 -0.28809 -0.00057 0.00933 -0.00191 0.00742 -0.28067 D13 -0.02701 0.00048 0.00153 -0.00051 0.00103 -0.02599 D14 3.12702 0.00042 0.00096 -0.00014 0.00082 3.12784 D15 -3.11328 -0.00054 -0.00164 0.00105 -0.00059 -3.11388 D16 0.04075 -0.00061 -0.00221 0.00141 -0.00080 0.03995 D17 -0.08105 0.00069 0.00346 -0.00083 0.00263 -0.07842 D18 3.07134 0.00063 0.00288 -0.00039 0.00248 3.07382 D19 -3.11064 -0.00038 -0.00188 -0.00065 -0.00253 -3.11318 D20 0.04174 -0.00044 -0.00247 -0.00021 -0.00268 0.03907 D21 -3.11642 -0.00057 -0.00150 0.00098 -0.00053 -3.11695 D22 0.02546 -0.00064 -0.00143 0.00091 -0.00052 0.02494 D23 -0.08607 0.00044 0.00382 0.00064 0.00446 -0.08161 D24 3.05582 0.00037 0.00389 0.00057 0.00446 3.06028 D25 0.01861 0.00026 0.00014 -0.00030 -0.00016 0.01846 D26 2.16034 0.00011 -0.00012 -0.00027 -0.00039 2.15995 D27 -2.10458 0.00011 -0.00013 -0.00038 -0.00051 -2.10509 D28 -3.11245 0.00020 -0.00043 0.00013 -0.00030 -3.11274 D29 -0.97072 0.00005 -0.00069 0.00017 -0.00053 -0.97125 D30 1.04754 0.00005 -0.00070 0.00005 -0.00065 1.04689 D31 -0.06649 -0.00000 0.00202 0.00064 0.00267 -0.06381 D32 1.99307 -0.00008 0.00228 0.00065 0.00293 1.99600 D33 -2.13981 -0.00008 0.00212 0.00087 0.00299 -2.13682 D34 -2.14036 0.00007 0.00223 0.00065 0.00287 -2.13749 D35 -0.08080 -0.00000 0.00248 0.00065 0.00313 -0.07767 D36 2.06950 -0.00001 0.00232 0.00087 0.00320 2.07270 D37 1.99272 0.00007 0.00213 0.00090 0.00303 1.99575 D38 -2.23091 0.00000 0.00239 0.00090 0.00329 -2.22762 D39 -0.08061 -0.00000 0.00223 0.00113 0.00335 -0.07725 D40 0.09412 -0.00026 -0.00358 -0.00078 -0.00436 0.08975 D41 -3.04776 -0.00019 -0.00365 -0.00071 -0.00437 -3.05213 D42 -2.02829 -0.00011 -0.00391 -0.00104 -0.00494 -2.03323 D43 1.11302 -0.00005 -0.00398 -0.00097 -0.00495 1.10807 D44 2.23602 -0.00012 -0.00371 -0.00119 -0.00489 2.23112 D45 -0.90586 -0.00005 -0.00378 -0.00112 -0.00490 -0.91076 D46 -0.00321 0.00010 0.00014 0.00011 0.00025 -0.00297 D47 -3.13936 -0.00003 -0.00020 0.00021 0.00001 -3.13935 D48 3.13209 0.00017 0.00045 0.00019 0.00064 3.13274 D49 -0.00405 0.00004 0.00011 0.00030 0.00041 -0.00364 D50 0.00513 -0.00011 -0.00028 -0.00012 -0.00040 0.00473 D51 -3.13272 -0.00016 -0.00050 0.00002 -0.00048 -3.13320 D52 3.14128 0.00003 0.00006 -0.00023 -0.00017 3.14111 D53 0.00342 -0.00003 -0.00016 -0.00009 -0.00025 0.00317 D54 0.01016 -0.00019 -0.00057 0.00033 -0.00024 0.00992 D55 3.13940 -0.00012 -0.00000 -0.00003 -0.00003 3.13937 D56 -3.13512 -0.00013 -0.00035 0.00019 -0.00016 -3.13528 D57 -0.00588 -0.00006 0.00022 -0.00017 0.00005 -0.00583 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016803 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-7.513978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218944 -0.163671 2.070689 2 6 0 -0.007691 0.000154 1.386743 3 7 0 1.244297 0.040292 2.104629 4 6 0 1.367696 0.045195 3.515271 5 8 0 0.464253 0.093225 4.311560 6 6 0 2.836504 -0.005043 3.888490 7 6 0 3.589676 -0.013744 2.567918 8 6 0 2.519570 -0.061376 1.495137 9 8 0 2.740079 -0.168820 0.315422 10 1 0 4.192366 0.881590 2.404565 11 1 0 4.248137 -0.872143 2.433081 12 1 0 3.057904 0.852527 4.524686 13 1 0 3.000870 -0.900889 4.489623 14 6 0 -2.418803 -0.169185 1.369566 15 6 0 -2.443761 0.001821 -0.008011 16 6 0 -1.243760 0.183738 -0.682820 17 6 0 -0.033281 0.190427 -0.001112 18 1 0 0.883064 0.331164 -0.546657 19 1 0 -1.238053 0.327030 -1.756778 20 1 0 -3.383599 -0.001698 -0.546697 21 1 0 -3.342597 -0.304648 1.919305 22 1 0 -1.226726 -0.285945 3.139308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400627 0.000000 3 N 2.471904 1.443761 0.000000 4 C 2.970042 2.534630 1.416038 0.000000 5 O 2.814365 2.964110 2.341328 1.205236 0.000000 6 C 4.447046 3.787903 2.391514 1.516315 2.411684 7 C 4.836584 3.786346 2.391309 2.416226 3.580503 8 C 3.783942 2.530333 1.417088 2.327898 3.490053 9 O 4.330688 2.954068 2.341443 3.488305 4.606211 10 H 5.521442 4.410597 3.080398 3.148330 4.261101 11 H 5.524693 4.468534 3.156497 3.210854 4.333405 12 H 5.034500 4.468903 3.131385 2.127793 2.710902 13 H 4.919508 4.414881 3.107984 2.124074 2.730273 14 C 1.389700 2.417112 3.741992 4.357475 4.127493 15 C 2.418379 2.807094 4.250470 5.190626 5.208032 16 C 2.775450 2.417573 3.739101 4.945995 5.279142 17 C 2.413202 1.401071 2.467568 3.787978 4.342364 18 H 3.393199 2.154309 2.691545 4.100721 4.882038 19 H 3.858841 3.391513 4.599428 5.887602 6.306919 20 H 3.400393 3.890366 5.333733 6.251127 6.198196 21 H 2.133704 3.390888 4.603577 4.985615 4.513678 22 H 1.075620 2.153923 2.698693 2.642353 2.092213 6 7 8 9 10 6 C 0.000000 7 C 1.520282 0.000000 8 C 2.414904 1.515999 0.000000 9 O 3.578120 2.412385 1.204947 0.000000 10 H 2.196932 1.091577 2.124733 2.752639 0.000000 11 H 2.205173 1.090229 2.127211 2.693211 1.754851 12 H 1.090499 2.205028 3.209857 4.343048 2.404737 13 H 1.091291 2.196968 3.146963 4.245926 2.990712 14 C 5.830109 6.128787 4.941146 5.265480 6.773692 15 C 6.562314 6.560337 5.186338 5.196722 7.115666 16 C 6.130340 5.828242 4.355024 4.122106 6.290502 17 C 4.837652 4.446056 2.969716 2.814387 4.911321 18 H 4.857931 4.140687 2.645972 2.107527 4.468128 19 H 6.970031 6.490461 4.984530 4.512805 6.863946 20 H 7.639409 7.637246 6.246603 6.186324 8.178349 21 H 6.492206 6.968625 5.882525 6.292045 7.643187 22 H 4.141258 4.857809 4.097373 4.870687 5.591917 11 12 13 14 15 11 H 0.000000 12 H 2.960734 0.000000 13 H 2.405382 1.754693 0.000000 14 C 6.787732 6.402577 6.296268 0.000000 15 C 7.176645 7.178952 7.119522 1.388375 0.000000 16 C 6.401926 6.787467 6.778456 2.391144 1.388692 17 C 5.038342 5.520565 5.528448 2.774671 2.417858 18 H 4.653011 5.542587 5.600640 3.850271 3.386203 19 H 7.006512 7.628117 7.648121 3.378524 2.148878 20 H 8.238940 8.242668 8.181350 2.151963 1.083277 21 H 7.629237 7.006673 6.870342 1.083493 2.148575 22 H 5.551262 4.644722 4.480409 2.136976 3.386680 16 17 18 19 20 16 C 0.000000 17 C 1.389256 0.000000 18 H 2.136271 1.075692 0.000000 19 H 1.083489 2.133658 2.442037 0.000000 20 H 2.152168 3.399883 4.279627 2.485101 0.000000 21 H 3.378564 3.858066 4.933704 4.282721 2.484879 22 H 3.850916 3.393152 4.291664 4.934321 4.280131 21 22 21 H 0.000000 22 H 2.442471 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6155308 0.6202502 0.4527309 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7021817424 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.35D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000545 0.002806 -0.000578 Rot= 1.000000 -0.000471 0.000024 -0.000326 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889221872 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229998 -0.002895053 -0.000281846 2 6 -0.000421704 0.005971587 0.000404502 3 7 0.000255787 -0.006089760 -0.000102569 4 6 -0.000067486 0.003026499 -0.000040741 5 8 -0.000003978 -0.000008204 0.000037154 6 6 -0.000013521 0.000001458 0.000001178 7 6 0.000025327 -0.000001537 -0.000009136 8 6 -0.000000936 -0.000015100 -0.000014431 9 8 -0.000051269 0.000006136 -0.000015221 10 1 -0.000006969 -0.000000784 0.000001450 11 1 -0.000007723 -0.000004049 0.000008345 12 1 -0.000000204 -0.000001537 0.000004141 13 1 0.000004959 -0.000002088 0.000000184 14 6 0.000001401 0.000002981 0.000007105 15 6 0.000010829 -0.000000532 -0.000006778 16 6 -0.000002587 0.000002071 -0.000011562 17 6 0.000023067 -0.000004092 0.000036065 18 1 0.000027863 0.000004606 -0.000006577 19 1 0.000001140 -0.000001251 -0.000000232 20 1 -0.000001813 0.000001925 0.000001514 21 1 -0.000001873 0.000000036 -0.000004209 22 1 -0.000000308 0.000006689 -0.000008337 ------------------------------------------------------------------- Cartesian Forces: Max 0.006089760 RMS 0.001173257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002745980 RMS 0.000391781 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 60 out of 61 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= -4.41D-07 DEPred=-7.51D-07 R= 5.88D-01 Trust test= 5.88D-01 RLast= 1.98D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00050 0.00376 0.00684 0.01648 0.01795 Eigenvalues --- 0.01920 0.02132 0.02189 0.02270 0.02322 Eigenvalues --- 0.02653 0.02761 0.02836 0.03540 0.03584 Eigenvalues --- 0.04717 0.04790 0.05054 0.07333 0.08532 Eigenvalues --- 0.08918 0.10209 0.12811 0.13942 0.14497 Eigenvalues --- 0.15353 0.15934 0.18035 0.19760 0.21122 Eigenvalues --- 0.21613 0.22581 0.23391 0.24383 0.24894 Eigenvalues --- 0.26853 0.28756 0.30556 0.31074 0.34452 Eigenvalues --- 0.34528 0.34649 0.34757 0.34980 0.35584 Eigenvalues --- 0.35647 0.35716 0.35895 0.36347 0.39388 Eigenvalues --- 0.41083 0.42921 0.47196 0.47533 0.48714 Eigenvalues --- 0.53787 0.82455 0.91931 0.965231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.61319484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16748 -0.25030 0.08282 Iteration 1 RMS(Cart)= 0.00093064 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64680 -0.00002 -0.00002 -0.00003 -0.00005 2.64675 R2 2.62615 0.00000 0.00001 -0.00000 0.00000 2.62616 R3 2.03263 -0.00001 -0.00000 0.00001 0.00001 2.03264 R4 2.72831 -0.00003 0.00001 -0.00008 -0.00006 2.72825 R5 2.64764 -0.00003 -0.00000 -0.00003 -0.00003 2.64761 R6 2.67592 -0.00001 0.00003 -0.00014 -0.00010 2.67582 R7 2.67791 -0.00006 0.00005 -0.00003 0.00002 2.67793 R8 2.27757 0.00003 0.00001 0.00002 0.00003 2.27760 R9 2.86542 0.00002 -0.00009 0.00009 0.00001 2.86543 R10 2.87292 0.00004 -0.00001 0.00008 0.00007 2.87298 R11 2.06074 0.00000 0.00001 0.00001 0.00002 2.06076 R12 2.06224 0.00000 0.00001 -0.00002 -0.00001 2.06223 R13 2.86482 0.00000 0.00000 0.00002 0.00003 2.86485 R14 2.06278 -0.00000 0.00000 -0.00002 -0.00002 2.06276 R15 2.06023 -0.00000 -0.00001 0.00001 -0.00000 2.06023 R16 2.27702 0.00001 -0.00001 -0.00000 -0.00001 2.27701 R17 2.62365 0.00002 -0.00001 0.00003 0.00002 2.62367 R18 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04750 R19 2.62425 0.00001 -0.00004 0.00004 0.00000 2.62425 R20 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R21 2.62531 -0.00000 0.00000 -0.00001 -0.00001 2.62531 R22 2.04750 -0.00000 0.00000 -0.00001 -0.00000 2.04750 R23 2.03276 0.00003 -0.00002 0.00006 0.00004 2.03280 A1 2.09527 -0.00004 0.00005 -0.00009 -0.00004 2.09523 A2 2.09982 0.00002 0.00006 -0.00009 -0.00002 2.09979 A3 2.08809 0.00002 -0.00012 0.00018 0.00006 2.08816 A4 2.10641 0.00014 -0.00011 0.00032 0.00021 2.10662 A5 2.07579 0.00006 -0.00008 0.00013 0.00005 2.07583 A6 2.09972 -0.00015 0.00017 -0.00046 -0.00029 2.09944 A7 2.17852 0.00017 -0.00015 0.00037 0.00023 2.17875 A8 2.17066 -0.00016 0.00021 -0.00062 -0.00041 2.17025 A9 1.92867 0.00009 -0.00011 0.00014 0.00004 1.92871 A10 2.20556 0.00006 -0.00005 0.00004 -0.00000 2.20556 A11 1.90657 -0.00005 0.00009 -0.00011 -0.00002 1.90654 A12 2.17100 -0.00000 -0.00004 0.00007 0.00003 2.17103 A13 1.84033 0.00001 -0.00001 0.00005 0.00004 1.84037 A14 1.89042 0.00000 0.00001 -0.00002 -0.00002 1.89040 A15 1.88460 -0.00000 0.00004 0.00001 0.00006 1.88466 A16 1.99400 -0.00013 0.00002 -0.00005 -0.00003 1.99397 A17 1.98141 0.00012 -0.00002 -0.00000 -0.00002 1.98139 A18 1.86881 -0.00000 -0.00004 0.00001 -0.00003 1.86878 A19 1.83917 0.00001 -0.00001 -0.00003 -0.00005 1.83912 A20 1.98103 -0.00014 0.00003 0.00003 0.00007 1.98110 A21 1.99451 0.00012 -0.00004 -0.00010 -0.00015 1.99437 A22 1.88558 0.00000 -0.00002 0.00008 0.00006 1.88564 A23 1.89027 -0.00001 0.00000 -0.00001 -0.00001 1.89026 A24 1.86903 0.00001 0.00004 0.00004 0.00008 1.86911 A25 1.90564 -0.00003 0.00003 -0.00005 -0.00002 1.90563 A26 2.20456 -0.00005 0.00003 -0.00016 -0.00013 2.20443 A27 2.17298 0.00007 -0.00007 0.00022 0.00015 2.17313 A28 2.11253 -0.00000 -0.00000 -0.00001 -0.00001 2.11252 A29 2.07220 0.00000 -0.00001 0.00006 0.00005 2.07225 A30 2.09844 -0.00000 0.00001 -0.00005 -0.00004 2.09840 A31 2.07459 0.00001 -0.00003 0.00007 0.00004 2.07463 A32 2.10436 -0.00001 0.00002 -0.00006 -0.00005 2.10431 A33 2.10422 -0.00000 0.00001 -0.00001 0.00001 2.10423 A34 2.11193 -0.00001 0.00001 -0.00007 -0.00006 2.11187 A35 2.09848 0.00001 -0.00000 0.00002 0.00002 2.09850 A36 2.07277 0.00001 -0.00001 0.00005 0.00004 2.07281 A37 2.09593 -0.00001 0.00004 -0.00003 0.00001 2.09594 A38 2.09970 0.00000 0.00002 -0.00003 -0.00000 2.09969 A39 2.08749 0.00001 -0.00007 0.00006 -0.00001 2.08749 D1 3.11538 0.00054 -0.00027 0.00008 -0.00020 3.11519 D2 0.02771 -0.00048 0.00020 0.00012 0.00031 0.02802 D3 -0.02643 0.00061 -0.00027 0.00016 -0.00010 -0.02653 D4 -3.11410 -0.00041 0.00020 0.00021 0.00041 -3.11370 D5 -0.01344 0.00019 -0.00011 0.00001 -0.00010 -0.01354 D6 3.13396 0.00013 -0.00010 0.00004 -0.00006 3.13389 D7 3.12837 0.00013 -0.00012 -0.00008 -0.00019 3.12818 D8 -0.00742 0.00006 -0.00011 -0.00005 -0.00016 -0.00758 D9 -0.10472 -0.00275 0.00000 0.00000 0.00000 -0.10472 D10 2.91557 -0.00160 -0.00047 -0.00120 -0.00167 2.91390 D11 2.98222 -0.00171 -0.00048 -0.00003 -0.00051 2.98171 D12 -0.28067 -0.00056 -0.00096 -0.00122 -0.00218 -0.28285 D13 -0.02599 0.00048 -0.00019 -0.00014 -0.00033 -0.02631 D14 3.12784 0.00041 -0.00009 -0.00026 -0.00035 3.12749 D15 -3.11388 -0.00055 0.00029 -0.00012 0.00016 -3.11371 D16 0.03995 -0.00061 0.00039 -0.00024 0.00015 0.04010 D17 -0.07842 0.00063 -0.00038 -0.00006 -0.00044 -0.07886 D18 3.07382 0.00057 -0.00026 -0.00021 -0.00047 3.07335 D19 -3.11318 -0.00036 0.00002 0.00105 0.00107 -3.11211 D20 0.03907 -0.00042 0.00013 0.00090 0.00103 0.04010 D21 -3.11695 -0.00059 0.00027 0.00056 0.00082 -3.11612 D22 0.02494 -0.00064 0.00025 0.00054 0.00079 0.02573 D23 -0.08161 0.00042 -0.00015 -0.00047 -0.00062 -0.08223 D24 3.06028 0.00037 -0.00017 -0.00048 -0.00065 3.05963 D25 0.01846 0.00025 -0.00006 -0.00095 -0.00101 0.01745 D26 2.15995 0.00010 -0.00004 -0.00099 -0.00103 2.15893 D27 -2.10509 0.00010 -0.00006 -0.00098 -0.00104 -2.10613 D28 -3.11274 0.00019 0.00005 -0.00109 -0.00104 -3.11379 D29 -0.97125 0.00004 0.00007 -0.00114 -0.00106 -0.97231 D30 1.04689 0.00004 0.00006 -0.00113 -0.00107 1.04582 D31 -0.06381 0.00000 -0.00003 0.00065 0.00062 -0.06320 D32 1.99600 -0.00007 -0.00005 0.00074 0.00070 1.99670 D33 -2.13682 -0.00007 0.00000 0.00074 0.00074 -2.13608 D34 -2.13749 0.00007 -0.00004 0.00067 0.00063 -2.13686 D35 -0.07767 -0.00000 -0.00006 0.00077 0.00071 -0.07697 D36 2.07270 -0.00000 -0.00001 0.00076 0.00075 2.07345 D37 1.99575 0.00007 0.00001 0.00070 0.00070 1.99645 D38 -2.22762 0.00000 -0.00001 0.00079 0.00078 -2.22684 D39 -0.07725 0.00000 0.00004 0.00079 0.00083 -0.07642 D40 0.08975 -0.00025 0.00011 -0.00015 -0.00004 0.08972 D41 -3.05213 -0.00020 0.00013 -0.00014 -0.00001 -3.05214 D42 -2.03323 -0.00010 0.00009 -0.00022 -0.00012 -2.03336 D43 1.10807 -0.00004 0.00011 -0.00020 -0.00009 1.10798 D44 2.23112 -0.00011 0.00005 -0.00030 -0.00024 2.23088 D45 -0.91076 -0.00005 0.00007 -0.00028 -0.00021 -0.91097 D46 -0.00297 0.00010 0.00001 -0.00012 -0.00011 -0.00308 D47 -3.13935 -0.00003 0.00005 -0.00003 0.00002 -3.13932 D48 3.13274 0.00016 0.00000 -0.00014 -0.00014 3.13259 D49 -0.00364 0.00003 0.00004 -0.00005 -0.00001 -0.00365 D50 0.00473 -0.00010 -0.00000 0.00010 0.00009 0.00482 D51 -3.13320 -0.00016 0.00004 0.00010 0.00014 -3.13307 D52 3.14111 0.00003 -0.00004 0.00000 -0.00004 3.14107 D53 0.00317 -0.00003 -0.00000 0.00001 0.00000 0.00318 D54 0.00992 -0.00019 0.00009 0.00003 0.00013 0.01005 D55 3.13937 -0.00013 -0.00000 0.00015 0.00014 3.13951 D56 -3.13528 -0.00013 0.00006 0.00003 0.00008 -3.13519 D57 -0.00583 -0.00007 -0.00004 0.00015 0.00010 -0.00573 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003487 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-1.196855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219135 -0.164243 2.070713 2 6 0 -0.007836 0.000299 1.387075 3 7 0 1.244093 0.040998 2.104962 4 6 0 1.367791 0.045785 3.515523 5 8 0 0.464500 0.093660 4.312022 6 6 0 2.836693 -0.004401 3.888388 7 6 0 3.589574 -0.014424 2.567618 8 6 0 2.519127 -0.061906 1.495149 9 8 0 2.739058 -0.170192 0.315410 10 1 0 4.192957 0.880305 2.403575 11 1 0 4.247241 -0.873498 2.433222 12 1 0 3.058420 0.853715 4.523748 13 1 0 3.001106 -0.899709 4.490300 14 6 0 -2.418827 -0.170016 1.369302 15 6 0 -2.443520 0.001547 -0.008221 16 6 0 -1.243471 0.184422 -0.682690 17 6 0 -0.033181 0.191395 -0.000657 18 1 0 0.883240 0.333010 -0.545887 19 1 0 -1.237599 0.328285 -1.756569 20 1 0 -3.383249 -0.002164 -0.547097 21 1 0 -3.342720 -0.306091 1.918721 22 1 0 -1.227061 -0.286778 3.139308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400600 0.000000 3 N 2.472001 1.443727 0.000000 4 C 2.970484 2.534702 1.415983 0.000000 5 O 2.815068 2.964310 2.341292 1.205254 0.000000 6 C 4.447385 3.787867 2.391452 1.516318 2.411718 7 C 4.836635 3.786193 2.391318 2.416292 3.580602 8 C 3.783696 2.530039 1.417101 2.327893 3.490053 9 O 4.329944 2.953466 2.341371 3.488229 4.606098 10 H 5.522012 4.410708 3.080487 3.148716 4.261733 11 H 5.524104 4.468068 3.156415 3.210559 4.332945 12 H 5.034987 4.468665 3.130945 2.127791 2.711260 13 H 4.919934 4.415174 3.108353 2.124115 2.730007 14 C 1.389702 2.417064 3.742019 4.357903 4.128281 15 C 2.418382 2.807028 4.250363 5.190840 5.208605 16 C 2.775497 2.417565 3.738924 4.945999 5.279446 17 C 2.413201 1.401056 2.467322 3.787803 4.342400 18 H 3.393205 2.154310 2.691187 4.100285 4.881794 19 H 3.858888 3.391517 4.599212 5.887514 6.307138 20 H 3.400380 3.890300 5.333627 6.251365 6.198822 21 H 2.133737 3.390866 4.603695 4.986232 4.514711 22 H 1.075627 2.153891 2.698872 2.642989 2.093172 6 7 8 9 10 6 C 0.000000 7 C 1.520316 0.000000 8 C 2.414901 1.516014 0.000000 9 O 3.578154 2.412484 1.204940 0.000000 10 H 2.197003 1.091568 2.124783 2.752780 0.000000 11 H 2.205103 1.090228 2.127214 2.693396 1.754893 12 H 1.090508 2.205047 3.209612 4.342866 2.404790 13 H 1.091286 2.196982 3.147244 4.246242 2.990548 14 C 5.830413 6.128707 4.940741 5.264453 6.774111 15 C 6.562335 6.559986 5.185751 5.195512 7.115602 16 C 6.130101 5.827723 4.354401 4.120982 6.289995 17 C 4.837270 4.445531 2.969154 2.813530 4.910719 18 H 4.857223 4.139911 2.645357 2.106918 4.466887 19 H 6.969654 6.489810 4.983865 4.511693 6.863123 20 H 7.639451 7.636875 6.245990 6.185047 8.178271 21 H 6.492746 6.968704 5.882201 6.291033 7.643889 22 H 4.141854 4.858083 4.097286 4.870123 5.592850 11 12 13 14 15 11 H 0.000000 12 H 2.960888 0.000000 13 H 2.405225 1.754679 0.000000 14 C 6.786993 6.403030 6.296726 0.000000 15 C 7.175836 7.178877 7.119895 1.388385 0.000000 16 C 6.401252 6.786841 6.778761 2.391183 1.388693 17 C 5.037834 5.519683 5.528661 2.774656 2.417816 18 H 4.652661 5.541095 5.600725 3.850277 3.386190 19 H 7.005862 7.627204 7.648396 3.378561 2.148889 20 H 8.238077 8.242639 8.181745 2.151945 1.083278 21 H 7.628510 7.007561 6.870919 1.083492 2.148560 22 H 5.550746 4.645723 4.480877 2.137022 3.386716 16 17 18 19 20 16 C 0.000000 17 C 1.389252 0.000000 18 H 2.136281 1.075713 0.000000 19 H 1.083489 2.133680 2.442075 0.000000 20 H 2.152173 3.399856 4.279635 2.485123 0.000000 21 H 3.378577 3.858051 4.933709 4.282724 2.484808 22 H 3.850970 3.393137 4.291640 4.934372 4.280156 21 22 21 H 0.000000 22 H 2.442585 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6155566 0.6202749 0.4527689 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7118822798 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.35D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000199 -0.000315 0.000162 Rot= 1.000000 0.000055 -0.000010 0.000036 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.889221995 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244268 -0.002902414 -0.000264710 2 6 -0.000421214 0.006035599 0.000395186 3 7 0.000272936 -0.006161277 -0.000127125 4 6 -0.000092579 0.003028594 -0.000013371 5 8 -0.000006736 -0.000000550 0.000005274 6 6 -0.000002657 0.000002607 0.000000898 7 6 0.000005080 -0.000000321 -0.000003651 8 6 0.000000012 -0.000001987 0.000002844 9 8 0.000001191 -0.000000868 -0.000000623 10 1 -0.000002074 -0.000000524 0.000000970 11 1 -0.000002383 -0.000000979 0.000001568 12 1 0.000000656 -0.000001246 0.000000225 13 1 -0.000000460 -0.000000613 0.000001120 14 6 -0.000000144 0.000001135 0.000001238 15 6 0.000002648 0.000000091 -0.000001169 16 6 -0.000004775 -0.000000552 -0.000002067 17 6 0.000004983 0.000002091 0.000002414 18 1 -0.000001714 -0.000000547 -0.000000683 19 1 0.000000934 0.000000218 0.000000512 20 1 -0.000000892 0.000000334 0.000000192 21 1 0.000000294 0.000000788 -0.000000570 22 1 0.000002626 0.000000421 0.000001528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006161277 RMS 0.001184171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002765624 RMS 0.000393333 Search for a local minimum. Step number 5 out of a maximum of 129 on scan point 60 out of 61 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= -1.22D-07 DEPred=-1.20D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.01D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00049 0.00375 0.00689 0.01656 0.01796 Eigenvalues --- 0.01929 0.02102 0.02189 0.02270 0.02321 Eigenvalues --- 0.02653 0.02760 0.02834 0.03540 0.03570 Eigenvalues --- 0.04705 0.04779 0.05054 0.07307 0.08518 Eigenvalues --- 0.08914 0.10176 0.12809 0.13921 0.14494 Eigenvalues --- 0.15332 0.15934 0.18003 0.19737 0.21024 Eigenvalues --- 0.21607 0.22580 0.23395 0.24385 0.24898 Eigenvalues --- 0.26774 0.28789 0.30574 0.31054 0.34446 Eigenvalues --- 0.34524 0.34648 0.34743 0.34946 0.35583 Eigenvalues --- 0.35647 0.35718 0.35898 0.36351 0.39406 Eigenvalues --- 0.41073 0.42903 0.47177 0.47541 0.48682 Eigenvalues --- 0.53083 0.86530 0.92064 0.961171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.92459125D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10210 -0.10206 -0.00107 0.00103 Iteration 1 RMS(Cart)= 0.00009279 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64675 -0.00001 -0.00001 0.00000 -0.00000 2.64675 R2 2.62616 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R3 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R4 2.72825 -0.00000 -0.00001 -0.00000 -0.00001 2.72824 R5 2.64761 -0.00001 -0.00000 0.00000 -0.00000 2.64761 R6 2.67582 -0.00002 -0.00001 -0.00001 -0.00002 2.67580 R7 2.67793 -0.00002 0.00000 0.00000 0.00000 2.67794 R8 2.27760 0.00001 0.00000 0.00001 0.00001 2.27761 R9 2.86543 0.00001 0.00000 -0.00000 -0.00000 2.86542 R10 2.87298 0.00002 0.00001 0.00000 0.00001 2.87299 R11 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R12 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R13 2.86485 0.00000 0.00000 -0.00000 0.00000 2.86485 R14 2.06276 -0.00000 -0.00000 -0.00000 -0.00000 2.06276 R15 2.06023 -0.00000 -0.00000 -0.00000 -0.00000 2.06023 R16 2.27701 0.00000 -0.00000 0.00000 -0.00000 2.27701 R17 2.62367 0.00001 0.00000 0.00000 0.00000 2.62367 R18 2.04750 -0.00000 -0.00000 -0.00000 -0.00000 2.04750 R19 2.62425 0.00001 0.00000 -0.00000 -0.00000 2.62425 R20 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R21 2.62531 0.00000 -0.00000 0.00001 0.00001 2.62531 R22 2.04750 -0.00000 -0.00000 -0.00000 -0.00000 2.04750 R23 2.03280 -0.00000 0.00000 -0.00000 -0.00000 2.03280 A1 2.09523 -0.00002 -0.00000 0.00000 -0.00000 2.09523 A2 2.09979 0.00001 -0.00000 -0.00001 -0.00002 2.09978 A3 2.08816 0.00001 0.00001 0.00001 0.00002 2.08817 A4 2.10662 -0.00001 0.00002 -0.00002 -0.00000 2.10662 A5 2.07583 0.00005 0.00000 0.00000 0.00001 2.07584 A6 2.09944 0.00001 -0.00003 0.00002 -0.00001 2.09943 A7 2.17875 0.00000 0.00002 -0.00003 -0.00001 2.17874 A8 2.17025 0.00002 -0.00004 0.00004 -0.00001 2.17025 A9 1.92871 0.00008 0.00000 -0.00000 -0.00000 1.92871 A10 2.20556 0.00002 -0.00000 0.00000 0.00000 2.20556 A11 1.90654 -0.00004 -0.00000 0.00001 0.00000 1.90655 A12 2.17103 0.00002 0.00000 -0.00001 -0.00001 2.17102 A13 1.84037 -0.00000 0.00000 -0.00000 0.00000 1.84037 A14 1.89040 0.00001 -0.00000 0.00001 0.00001 1.89041 A15 1.88466 -0.00000 0.00001 -0.00001 0.00000 1.88466 A16 1.99397 -0.00013 -0.00000 -0.00000 -0.00001 1.99396 A17 1.98139 0.00013 -0.00000 0.00001 0.00001 1.98139 A18 1.86878 -0.00000 -0.00000 -0.00000 -0.00001 1.86877 A19 1.83912 0.00002 -0.00001 -0.00000 -0.00001 1.83911 A20 1.98110 -0.00014 0.00001 -0.00001 -0.00000 1.98110 A21 1.99437 0.00013 -0.00001 -0.00000 -0.00001 1.99435 A22 1.88564 -0.00000 0.00001 -0.00000 0.00000 1.88564 A23 1.89026 -0.00001 -0.00000 -0.00000 -0.00000 1.89026 A24 1.86911 0.00000 0.00001 0.00001 0.00002 1.86913 A25 1.90563 -0.00004 -0.00000 0.00000 -0.00000 1.90562 A26 2.20443 0.00002 -0.00001 0.00001 -0.00001 2.20442 A27 2.17313 0.00002 0.00001 -0.00001 0.00001 2.17314 A28 2.11252 -0.00000 -0.00000 -0.00000 -0.00000 2.11252 A29 2.07225 0.00000 0.00001 -0.00000 0.00000 2.07225 A30 2.09840 0.00000 -0.00000 0.00000 -0.00000 2.09840 A31 2.07463 0.00001 0.00000 0.00000 0.00000 2.07464 A32 2.10431 -0.00001 -0.00000 -0.00000 -0.00001 2.10430 A33 2.10423 -0.00000 0.00000 0.00000 0.00000 2.10423 A34 2.11187 -0.00000 -0.00001 0.00000 -0.00000 2.11187 A35 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A36 2.07281 -0.00000 0.00000 -0.00001 -0.00000 2.07281 A37 2.09594 -0.00002 0.00000 -0.00001 -0.00000 2.09594 A38 2.09969 0.00001 -0.00000 0.00001 0.00001 2.09970 A39 2.08749 0.00001 -0.00000 -0.00000 -0.00001 2.08748 D1 3.11519 0.00055 -0.00002 -0.00000 -0.00003 3.11516 D2 0.02802 -0.00048 0.00004 -0.00001 0.00003 0.02805 D3 -0.02653 0.00061 -0.00001 -0.00002 -0.00004 -0.02657 D4 -3.11370 -0.00042 0.00005 -0.00003 0.00002 -3.11368 D5 -0.01354 0.00019 -0.00001 0.00001 -0.00001 -0.01354 D6 3.13389 0.00013 -0.00001 -0.00000 -0.00001 3.13388 D7 3.12818 0.00013 -0.00002 0.00002 0.00000 3.12818 D8 -0.00758 0.00007 -0.00002 0.00002 -0.00000 -0.00758 D9 -0.10472 -0.00277 0.00000 0.00000 0.00000 -0.10472 D10 2.91390 -0.00161 -0.00019 0.00000 -0.00019 2.91372 D11 2.98171 -0.00172 -0.00006 0.00000 -0.00006 2.98165 D12 -0.28285 -0.00056 -0.00025 0.00001 -0.00024 -0.28310 D13 -0.02631 0.00048 -0.00004 0.00001 -0.00003 -0.02635 D14 3.12749 0.00041 -0.00004 0.00002 -0.00002 3.12748 D15 -3.11371 -0.00055 0.00002 0.00000 0.00002 -3.11369 D16 0.04010 -0.00061 0.00002 0.00002 0.00004 0.04014 D17 -0.07886 0.00065 -0.00005 0.00001 -0.00004 -0.07890 D18 3.07335 0.00059 -0.00006 0.00002 -0.00003 3.07332 D19 -3.11211 -0.00037 0.00011 0.00000 0.00012 -3.11199 D20 0.04010 -0.00043 0.00011 0.00002 0.00013 0.04023 D21 -3.11612 -0.00058 0.00009 -0.00001 0.00008 -3.11605 D22 0.02573 -0.00064 0.00009 -0.00001 0.00007 0.02581 D23 -0.08223 0.00043 -0.00007 -0.00001 -0.00009 -0.08232 D24 3.05963 0.00037 -0.00008 -0.00001 -0.00009 3.05954 D25 0.01745 0.00025 -0.00010 -0.00001 -0.00012 0.01733 D26 2.15893 0.00010 -0.00010 -0.00002 -0.00012 2.15881 D27 -2.10613 0.00010 -0.00011 -0.00002 -0.00013 -2.10626 D28 -3.11379 0.00020 -0.00011 -0.00000 -0.00011 -3.11390 D29 -0.97231 0.00004 -0.00011 -0.00001 -0.00011 -0.97242 D30 1.04582 0.00004 -0.00011 -0.00001 -0.00012 1.04570 D31 -0.06320 -0.00000 0.00006 0.00001 0.00006 -0.06313 D32 1.99670 -0.00006 0.00006 -0.00000 0.00006 1.99676 D33 -2.13608 -0.00007 0.00007 0.00001 0.00008 -2.13600 D34 -2.13686 0.00007 0.00006 0.00000 0.00006 -2.13680 D35 -0.07697 0.00000 0.00007 -0.00001 0.00006 -0.07691 D36 2.07345 -0.00000 0.00007 0.00000 0.00007 2.07352 D37 1.99645 0.00007 0.00007 0.00000 0.00007 1.99652 D38 -2.22684 0.00000 0.00007 -0.00001 0.00007 -2.22677 D39 -0.07642 -0.00000 0.00008 0.00001 0.00008 -0.07634 D40 0.08972 -0.00025 0.00001 0.00000 0.00001 0.08972 D41 -3.05214 -0.00020 0.00001 0.00000 0.00001 -3.05212 D42 -2.03336 -0.00010 -0.00000 0.00002 0.00001 -2.03334 D43 1.10798 -0.00004 0.00000 0.00002 0.00002 1.10800 D44 2.23088 -0.00010 -0.00001 0.00000 -0.00001 2.23087 D45 -0.91097 -0.00004 -0.00001 0.00000 -0.00001 -0.91098 D46 -0.00308 0.00010 -0.00001 0.00000 -0.00001 -0.00309 D47 -3.13932 -0.00003 0.00000 -0.00000 -0.00000 -3.13932 D48 3.13259 0.00016 -0.00002 0.00001 -0.00001 3.13259 D49 -0.00365 0.00003 -0.00000 0.00001 0.00000 -0.00365 D50 0.00482 -0.00010 0.00001 -0.00000 0.00001 0.00483 D51 -3.13307 -0.00016 0.00002 -0.00000 0.00001 -3.13305 D52 3.14107 0.00003 -0.00000 -0.00000 -0.00000 3.14107 D53 0.00318 -0.00003 0.00000 0.00000 0.00000 0.00318 D54 0.01005 -0.00019 0.00001 0.00000 0.00002 0.01006 D55 3.13951 -0.00013 0.00001 -0.00001 -0.00000 3.13951 D56 -3.13519 -0.00013 0.00001 -0.00000 0.00001 -3.13518 D57 -0.00573 -0.00007 0.00001 -0.00002 -0.00001 -0.00573 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-6.254807D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4006 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0756 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4437 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4011 -DE/DX = 0.0 ! ! R6 R(3,4) 1.416 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4171 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2053 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5163 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5203 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0913 -DE/DX = 0.0 ! ! R13 R(7,8) 1.516 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0916 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0902 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2049 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3884 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0835 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3887 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.0481 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3094 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.6425 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7007 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.9366 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.2888 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8333 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.3463 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.507 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 126.3693 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.2369 -DE/DX = 0.0 ! ! A12 A(5,4,6) 124.3908 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4454 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.312 -DE/DX = 0.0 ! ! A15 A(4,6,13) 107.9828 -DE/DX = 0.0 ! ! A16 A(7,6,12) 114.246 -DE/DX = -0.0001 ! ! A17 A(7,6,13) 113.5251 -DE/DX = 0.0001 ! ! A18 A(12,6,13) 107.0732 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.3738 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.5089 -DE/DX = -0.0001 ! ! A21 A(6,7,11) 114.2689 -DE/DX = 0.0001 ! ! A22 A(8,7,10) 108.039 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.3038 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.092 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.1843 -DE/DX = 0.0 ! ! A26 A(3,8,9) 126.3045 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.5112 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.0384 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.7311 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2297 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.8678 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.5681 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.5635 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.0014 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.235 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.7633 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.0887 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.3034 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.6042 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 178.4871 -DE/DX = 0.0005 ! ! D2 D(14,1,2,17) 1.6054 -DE/DX = -0.0005 ! ! D3 D(22,1,2,3) -1.5199 -DE/DX = 0.0006 ! ! D4 D(22,1,2,17) -178.4016 -DE/DX = -0.0004 ! ! D5 D(2,1,14,15) -0.7755 -DE/DX = 0.0002 ! ! D6 D(2,1,14,21) 179.5588 -DE/DX = 0.0001 ! ! D7 D(22,1,14,15) 179.2315 -DE/DX = 0.0001 ! ! D8 D(22,1,14,21) -0.4342 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -6.0001 -DE/DX = -0.0028 ! ! D10 D(1,2,3,8) 166.9542 -DE/DX = -0.0016 ! ! D11 D(17,2,3,4) 170.8394 -DE/DX = -0.0017 ! ! D12 D(17,2,3,8) -16.2062 -DE/DX = -0.0006 ! ! D13 D(1,2,17,16) -1.5077 -DE/DX = 0.0005 ! ! D14 D(1,2,17,18) 179.1921 -DE/DX = 0.0004 ! ! D15 D(3,2,17,16) -178.4025 -DE/DX = -0.0005 ! ! D16 D(3,2,17,18) 2.2973 -DE/DX = -0.0006 ! ! D17 D(2,3,4,5) -4.5181 -DE/DX = 0.0006 ! ! D18 D(2,3,4,6) 176.0901 -DE/DX = 0.0006 ! ! D19 D(8,3,4,5) -178.3109 -DE/DX = -0.0004 ! ! D20 D(8,3,4,6) 2.2974 -DE/DX = -0.0004 ! ! D21 D(2,3,8,7) -178.5407 -DE/DX = -0.0006 ! ! D22 D(2,3,8,9) 1.4745 -DE/DX = -0.0006 ! ! D23 D(4,3,8,7) -4.7115 -DE/DX = 0.0004 ! ! D24 D(4,3,8,9) 175.3037 -DE/DX = 0.0004 ! ! D25 D(3,4,6,7) 0.9996 -DE/DX = 0.0003 ! ! D26 D(3,4,6,12) 123.6974 -DE/DX = 0.0001 ! ! D27 D(3,4,6,13) -120.6726 -DE/DX = 0.0001 ! ! D28 D(5,4,6,7) -178.4069 -DE/DX = 0.0002 ! ! D29 D(5,4,6,12) -55.7091 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 59.921 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) -3.621 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 114.4022 -DE/DX = -0.0001 ! ! D33 D(4,6,7,11) -122.3882 -DE/DX = -0.0001 ! ! D34 D(12,6,7,8) -122.433 -DE/DX = 0.0001 ! ! D35 D(12,6,7,10) -4.4098 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 118.7998 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 114.3884 -DE/DX = 0.0001 ! ! D38 D(13,6,7,10) -127.5884 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) -4.3788 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 5.1403 -DE/DX = -0.0003 ! ! D41 D(6,7,8,9) -174.8745 -DE/DX = -0.0002 ! ! D42 D(10,7,8,3) -116.5027 -DE/DX = -0.0001 ! ! D43 D(10,7,8,9) 63.4825 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 127.82 -DE/DX = -0.0001 ! ! D45 D(11,7,8,9) -52.1948 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) -0.1762 -DE/DX = 0.0001 ! ! D47 D(1,14,15,20) -179.8699 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 179.4845 -DE/DX = 0.0002 ! ! D49 D(21,14,15,20) -0.2093 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.2764 -DE/DX = -0.0001 ! ! D51 D(14,15,16,19) -179.5116 -DE/DX = -0.0002 ! ! D52 D(20,15,16,17) 179.9702 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.1821 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.5757 -DE/DX = -0.0002 ! ! D55 D(15,16,17,18) 179.8808 -DE/DX = -0.0001 ! ! D56 D(19,16,17,2) -179.6332 -DE/DX = -0.0001 ! ! D57 D(19,16,17,18) -0.3281 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01569674 RMS(Int)= 0.00733982 Iteration 2 RMS(Cart)= 0.00020041 RMS(Int)= 0.00733924 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00733924 Iteration 1 RMS(Cart)= 0.00916912 RMS(Int)= 0.00428911 Iteration 2 RMS(Cart)= 0.00535851 RMS(Int)= 0.00478128 Iteration 3 RMS(Cart)= 0.00313120 RMS(Int)= 0.00544128 Iteration 4 RMS(Cart)= 0.00182955 RMS(Int)= 0.00591297 Iteration 5 RMS(Cart)= 0.00106895 RMS(Int)= 0.00621087 Iteration 6 RMS(Cart)= 0.00062453 RMS(Int)= 0.00639139 Iteration 7 RMS(Cart)= 0.00036488 RMS(Int)= 0.00649887 Iteration 8 RMS(Cart)= 0.00021317 RMS(Int)= 0.00656231 Iteration 9 RMS(Cart)= 0.00012454 RMS(Int)= 0.00659959 Iteration 10 RMS(Cart)= 0.00007276 RMS(Int)= 0.00662144 Iteration 11 RMS(Cart)= 0.00004251 RMS(Int)= 0.00663423 Iteration 12 RMS(Cart)= 0.00002484 RMS(Int)= 0.00664171 Iteration 13 RMS(Cart)= 0.00001451 RMS(Int)= 0.00664608 Iteration 14 RMS(Cart)= 0.00000848 RMS(Int)= 0.00664864 Iteration 15 RMS(Cart)= 0.00000495 RMS(Int)= 0.00665013 Iteration 16 RMS(Cart)= 0.00000289 RMS(Int)= 0.00665100 Iteration 17 RMS(Cart)= 0.00000169 RMS(Int)= 0.00665151 Iteration 18 RMS(Cart)= 0.00000099 RMS(Int)= 0.00665181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222007 -0.128530 2.073953 2 6 0 -0.006968 -0.012443 1.386308 3 7 0 1.243370 0.053030 2.105164 4 6 0 1.368250 0.008919 3.515397 5 8 0 0.464210 0.012310 4.312598 6 6 0 2.837342 -0.026129 3.888241 7 6 0 3.590719 0.012272 2.568822 8 6 0 2.520828 -0.024543 1.495432 9 8 0 2.742830 -0.104658 0.313803 10 1 0 4.182485 0.918272 2.425453 11 1 0 4.259663 -0.834867 2.415465 12 1 0 3.042462 0.814927 4.551474 13 1 0 3.018130 -0.937361 4.460957 14 6 0 -2.421997 -0.134001 1.373054 15 6 0 -2.444620 -0.000923 -0.008532 16 6 0 -1.242256 0.147383 -0.686875 17 6 0 -0.031883 0.153305 -0.004978 18 1 0 0.885875 0.272365 -0.553383 19 1 0 -1.234526 0.266743 -1.763766 20 1 0 -3.384547 -0.002968 -0.547074 21 1 0 -3.347892 -0.236874 1.926400 22 1 0 -1.232267 -0.216229 3.146002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400946 0.000000 3 N 2.472250 1.443740 0.000000 4 C 2.967504 2.534699 1.416438 0.000000 5 O 2.806189 2.964084 2.341263 1.205333 0.000000 6 C 4.447521 3.788133 2.392985 1.516072 2.411081 7 C 4.840150 3.787123 2.393050 2.415654 3.579918 8 C 3.788708 2.530179 1.417635 2.325900 3.488188 9 O 4.338044 2.952992 2.341414 3.486054 4.603928 10 H 5.516147 4.415605 3.080524 3.151955 4.267042 11 H 5.537531 4.465388 3.159537 3.206571 4.326926 12 H 5.021346 4.472342 3.130759 2.127462 2.710837 13 H 4.932622 4.411367 3.111336 2.124061 2.728808 14 C 1.389700 2.418123 3.742443 4.356148 4.122198 15 C 2.418224 2.808533 4.251104 5.191930 5.208995 16 C 2.774654 2.418588 3.739347 4.949040 5.284411 17 C 2.412007 1.401346 2.467595 3.791340 4.348270 18 H 3.392164 2.154225 2.691428 4.105735 4.891135 19 H 3.858041 3.392316 4.599376 5.891559 6.314479 20 H 3.400312 3.891798 5.334333 6.252430 6.199159 21 H 2.133752 3.391732 4.603877 4.982702 4.504238 22 H 1.075680 2.153929 2.699004 2.636253 2.071524 6 7 8 9 10 6 C 0.000000 7 C 1.519842 0.000000 8 C 2.413652 1.515977 0.000000 9 O 3.576549 2.411990 1.204969 0.000000 10 H 2.200239 1.091594 2.124840 2.752827 0.000000 11 H 2.201391 1.090252 2.127589 2.692763 1.754866 12 H 1.090563 2.208110 3.211885 4.346639 2.414601 13 H 1.091344 2.193134 3.142433 4.238876 2.990380 14 C 5.830819 6.132211 4.945551 5.272411 6.770082 15 C 6.563885 6.562639 5.188269 5.198490 7.119531 16 C 6.132284 5.828847 4.353484 4.116527 6.301481 17 C 4.839608 4.446075 2.966343 2.804853 4.924740 18 H 4.860591 4.139081 2.637967 2.083852 4.489799 19 H 6.972164 6.489920 4.980954 4.502621 6.878812 20 H 7.640972 7.639592 6.248659 6.188392 8.181966 21 H 6.492330 6.972740 5.888352 6.301972 7.634788 22 H 4.141107 4.862771 4.104490 4.882130 5.579052 11 12 13 14 15 11 H 0.000000 12 H 2.960732 0.000000 13 H 2.394983 1.754793 0.000000 14 C 6.798707 6.392428 6.306784 0.000000 15 C 7.177648 7.181040 7.120034 1.388165 0.000000 16 C 6.392217 6.800347 6.769618 2.390455 1.388461 17 C 5.025177 5.536298 5.516948 2.773836 2.417664 18 H 4.628441 5.568196 5.581537 3.849457 3.385815 19 H 6.990396 7.646921 7.634273 3.377918 2.148678 20 H 8.240306 8.244427 8.182160 2.151874 1.083280 21 H 7.646678 6.988127 6.887736 1.083538 2.148380 22 H 5.574737 4.616486 4.507218 2.136718 3.386332 16 17 18 19 20 16 C 0.000000 17 C 1.389252 0.000000 18 H 2.135973 1.075734 0.000000 19 H 1.083514 2.133671 2.441549 0.000000 20 H 2.152106 3.399801 4.279294 2.485090 0.000000 21 H 3.377952 3.857250 4.932893 4.282204 2.484779 22 H 3.850099 3.392072 4.290770 4.933467 4.279790 21 22 21 H 0.000000 22 H 2.442074 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168375 0.6207625 0.4520970 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.7873004285 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.24D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000513 0.025311 -0.000138 Rot= 0.999981 -0.005289 0.000030 -0.003187 Ang= -0.71 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. SCF Done: E(RB3LYP) = -591.888485815 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095486 -0.003507137 0.000169504 2 6 -0.001130777 0.010160570 0.000364790 3 7 0.001232261 -0.008895909 0.000134307 4 6 -0.000634813 0.003365639 0.000121360 5 8 0.000428126 -0.000214931 0.000448446 6 6 -0.000017334 -0.000112955 0.000123603 7 6 -0.000017716 -0.000039558 -0.000083408 8 6 -0.000159350 0.000516588 -0.000385573 9 8 0.000601309 0.000042916 0.000072396 10 1 -0.000121706 0.000075258 0.000273245 11 1 0.000029287 0.000094355 -0.000315162 12 1 0.000213771 0.000068542 -0.000221575 13 1 -0.000257860 0.000119999 0.000221300 14 6 0.000098474 -0.000140461 -0.000050268 15 6 -0.000216104 0.000127725 -0.000093608 16 6 0.000026140 -0.000180562 0.000083457 17 6 0.000244024 -0.001363420 -0.000690676 18 1 -0.000249379 -0.000017102 0.000077979 19 1 0.000039977 0.000015281 0.000016162 20 1 -0.000017832 -0.000022164 -0.000012998 21 1 0.000044971 0.000033762 0.000022136 22 1 -0.000039984 -0.000126435 -0.000275416 ------------------------------------------------------------------- Cartesian Forces: Max 0.010160570 RMS 0.001799936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003053833 RMS 0.000513158 Search for a local minimum. Step number 1 out of a maximum of 129 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00049 0.00377 0.00691 0.01660 0.01797 Eigenvalues --- 0.01934 0.02102 0.02190 0.02270 0.02322 Eigenvalues --- 0.02653 0.02760 0.02834 0.03542 0.03573 Eigenvalues --- 0.04715 0.04769 0.05059 0.07307 0.08517 Eigenvalues --- 0.08909 0.10176 0.12809 0.13917 0.14490 Eigenvalues --- 0.15331 0.15932 0.17948 0.19702 0.21013 Eigenvalues --- 0.21601 0.22571 0.23373 0.24380 0.24888 Eigenvalues --- 0.26774 0.28778 0.30562 0.31036 0.34443 Eigenvalues --- 0.34522 0.34648 0.34743 0.34942 0.35583 Eigenvalues --- 0.35647 0.35718 0.35897 0.36351 0.39408 Eigenvalues --- 0.41070 0.42896 0.47173 0.47540 0.48679 Eigenvalues --- 0.53081 0.86503 0.92057 0.961161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.94968992D-04 EMin= 4.90575067D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05299417 RMS(Int)= 0.00112847 Iteration 2 RMS(Cart)= 0.00269105 RMS(Int)= 0.00027131 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00027130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027130 Iteration 1 RMS(Cart)= 0.00002554 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00001491 RMS(Int)= 0.00001326 Iteration 3 RMS(Cart)= 0.00000871 RMS(Int)= 0.00001509 Iteration 4 RMS(Cart)= 0.00000508 RMS(Int)= 0.00001639 Iteration 5 RMS(Cart)= 0.00000297 RMS(Int)= 0.00001721 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001771 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001801 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64741 0.00032 0.00000 0.00217 0.00223 2.64964 R2 2.62615 0.00002 0.00000 -0.00044 -0.00045 2.62571 R3 2.03274 -0.00026 0.00000 -0.00124 -0.00124 2.03151 R4 2.72827 0.00109 0.00000 0.00439 0.00439 2.73266 R5 2.64816 0.00040 0.00000 0.00111 0.00117 2.64933 R6 2.67668 0.00057 0.00000 0.00275 0.00294 2.67962 R7 2.67894 0.00049 0.00000 -0.00027 -0.00013 2.67881 R8 2.27775 -0.00003 0.00000 -0.00024 -0.00024 2.27751 R9 2.86496 -0.00007 0.00000 -0.00053 -0.00055 2.86442 R10 2.87208 -0.00003 0.00000 -0.00195 -0.00216 2.86992 R11 2.06087 -0.00004 0.00000 0.00001 0.00001 2.06088 R12 2.06234 -0.00003 0.00000 -0.00025 -0.00025 2.06209 R13 2.86478 -0.00014 0.00000 -0.00040 -0.00048 2.86430 R14 2.06281 -0.00004 0.00000 -0.00035 -0.00035 2.06246 R15 2.06028 -0.00001 0.00000 0.00031 0.00031 2.06059 R16 2.27706 0.00004 0.00000 0.00072 0.00072 2.27778 R17 2.62325 0.00004 0.00000 0.00006 -0.00000 2.62325 R18 2.04759 -0.00003 0.00000 0.00004 0.00004 2.04763 R19 2.62381 0.00005 0.00000 -0.00061 -0.00066 2.62315 R20 2.04710 0.00002 0.00000 -0.00004 -0.00004 2.04707 R21 2.62531 0.00002 0.00000 0.00054 0.00055 2.62585 R22 2.04754 -0.00001 0.00000 0.00010 0.00010 2.04764 R23 2.03284 -0.00025 0.00000 -0.00145 -0.00145 2.03139 A1 2.09633 0.00003 0.00000 0.00088 0.00096 2.09729 A2 2.09927 0.00004 0.00000 -0.00019 -0.00023 2.09904 A3 2.08759 -0.00006 0.00000 -0.00069 -0.00073 2.08686 A4 2.10654 0.00014 0.00000 -0.00183 -0.00256 2.10398 A5 2.07339 -0.00017 0.00000 -0.00105 -0.00156 2.07183 A6 2.09945 0.00018 0.00000 0.00833 0.00761 2.10706 A7 2.17812 0.00015 0.00000 0.00040 -0.00123 2.17689 A8 2.16974 0.00011 0.00000 0.01231 0.01073 2.18047 A9 1.92524 -0.00005 0.00000 0.00042 -0.00066 1.92458 A10 2.20469 0.00076 0.00000 0.00430 0.00417 2.20886 A11 1.90816 -0.00009 0.00000 0.00071 0.00090 1.90907 A12 2.17026 -0.00067 0.00000 -0.00488 -0.00501 2.16525 A13 1.84030 0.00008 0.00000 0.00003 -0.00016 1.84014 A14 1.89019 0.00014 0.00000 -0.00058 -0.00052 1.88967 A15 1.88482 -0.00021 0.00000 -0.00089 -0.00084 1.88397 A16 1.99900 -0.00044 0.00000 -0.00556 -0.00547 1.99353 A17 1.97638 0.00043 0.00000 0.00700 0.00700 1.98338 A18 1.86882 -0.00000 0.00000 -0.00008 -0.00010 1.86871 A19 1.83821 0.00024 0.00000 0.00217 0.00191 1.84012 A20 1.98637 -0.00049 0.00000 -0.00342 -0.00339 1.98298 A21 1.98955 0.00040 0.00000 0.00445 0.00454 1.99409 A22 1.88573 0.00009 0.00000 -0.00169 -0.00161 1.88412 A23 1.89079 -0.00029 0.00000 -0.00121 -0.00113 1.88965 A24 1.86900 0.00005 0.00000 -0.00052 -0.00055 1.86845 A25 1.90720 -0.00013 0.00000 0.00142 0.00152 1.90872 A26 2.20363 0.00075 0.00000 0.00602 0.00598 2.20961 A27 2.17235 -0.00062 0.00000 -0.00744 -0.00749 2.16486 A28 2.11257 0.00014 0.00000 0.00133 0.00130 2.11387 A29 2.07221 -0.00011 0.00000 -0.00145 -0.00144 2.07077 A30 2.09837 -0.00003 0.00000 0.00016 0.00017 2.09854 A31 2.07415 -0.00010 0.00000 -0.00195 -0.00204 2.07211 A32 2.10452 0.00005 0.00000 0.00107 0.00110 2.10562 A33 2.10446 0.00005 0.00000 0.00095 0.00098 2.10545 A34 2.11194 0.00013 0.00000 0.00236 0.00234 2.11428 A35 2.09846 -0.00002 0.00000 -0.00010 -0.00010 2.09836 A36 2.07277 -0.00011 0.00000 -0.00223 -0.00223 2.07054 A37 2.09705 0.00001 0.00000 -0.00022 -0.00014 2.09691 A38 2.09909 0.00006 0.00000 0.00035 0.00029 2.09938 A39 2.08695 -0.00007 0.00000 -0.00003 -0.00008 2.08687 D1 3.09437 0.00104 0.00000 0.03376 0.03351 3.12788 D2 0.04618 -0.00085 0.00000 -0.03333 -0.03326 0.01292 D3 -0.04976 0.00106 0.00000 0.03618 0.03596 -0.01380 D4 -3.09795 -0.00083 0.00000 -0.03091 -0.03081 -3.12876 D5 -0.02086 0.00032 0.00000 0.01479 0.01475 -0.00612 D6 3.12892 0.00022 0.00000 0.00933 0.00932 3.13825 D7 3.12325 0.00030 0.00000 0.01239 0.01231 3.13556 D8 -0.01015 0.00020 0.00000 0.00693 0.00689 -0.00326 D9 -0.00000 -0.00305 0.00000 0.00000 0.00000 -0.00000 D10 2.97456 -0.00139 0.00000 0.10809 0.10824 3.08280 D11 3.04679 -0.00115 0.00000 0.06758 0.06763 3.11442 D12 -0.26184 0.00051 0.00000 0.17567 0.17587 -0.08597 D13 -0.04447 0.00084 0.00000 0.03231 0.03226 -0.01221 D14 3.11178 0.00076 0.00000 0.02459 0.02459 3.13636 D15 -3.09304 -0.00104 0.00000 -0.03394 -0.03407 -3.12712 D16 0.06320 -0.00112 0.00000 -0.04166 -0.04175 0.02145 D17 -0.10338 0.00093 0.00000 0.06451 0.06415 -0.03923 D18 3.05103 0.00086 0.00000 0.05424 0.05376 3.10479 D19 -3.09803 -0.00055 0.00000 -0.03160 -0.03142 -3.12945 D20 0.05638 -0.00061 0.00000 -0.04187 -0.04181 0.01457 D21 -3.09401 -0.00086 0.00000 -0.04514 -0.04544 -3.13945 D22 0.05013 -0.00082 0.00000 -0.04503 -0.04525 0.00488 D23 -0.09851 0.00061 0.00000 0.04921 0.04915 -0.04936 D24 3.04564 0.00065 0.00000 0.04932 0.04934 3.09497 D25 0.00771 0.00037 0.00000 0.01769 0.01763 0.02534 D26 2.15500 -0.00003 0.00000 0.01079 0.01078 2.16578 D27 -2.11004 -0.00007 0.00000 0.00993 0.00994 -2.10010 D28 -3.12137 0.00029 0.00000 0.00758 0.00748 -3.11389 D29 -0.97408 -0.00011 0.00000 0.00069 0.00063 -0.97346 D30 1.04406 -0.00015 0.00000 -0.00018 -0.00021 1.04386 D31 -0.06310 -0.00003 0.00000 0.01089 0.01093 -0.05216 D32 1.99919 -0.00003 0.00000 0.00836 0.00835 2.00754 D33 -2.13333 -0.00004 0.00000 0.00849 0.00852 -2.12481 D34 -2.13930 -0.00000 0.00000 0.01475 0.01478 -2.12452 D35 -0.07701 -0.00000 0.00000 0.01222 0.01220 -0.06481 D36 2.07365 -0.00002 0.00000 0.01235 0.01237 2.08602 D37 1.99400 0.00000 0.00000 0.01360 0.01360 2.00759 D38 -2.22690 0.00000 0.00000 0.01107 0.01102 -2.21588 D39 -0.07624 -0.00001 0.00000 0.01119 0.01119 -0.06505 D40 0.09940 -0.00034 0.00000 -0.03613 -0.03614 0.06326 D41 -3.04469 -0.00038 0.00000 -0.03621 -0.03630 -3.08099 D42 -2.02940 0.00005 0.00000 -0.03242 -0.03237 -2.06177 D43 1.10970 0.00002 0.00000 -0.03250 -0.03253 1.07716 D44 2.23463 0.00010 0.00000 -0.03029 -0.03029 2.20434 D45 -0.90946 0.00007 0.00000 -0.03037 -0.03045 -0.93991 D46 -0.00690 0.00022 0.00000 0.00528 0.00529 -0.00161 D47 -3.13812 -0.00006 0.00000 -0.00257 -0.00255 -3.14068 D48 3.12637 0.00032 0.00000 0.01082 0.01079 3.13716 D49 -0.00485 0.00004 0.00000 0.00297 0.00295 -0.00190 D50 0.00866 -0.00023 0.00000 -0.00635 -0.00633 0.00234 D51 -3.12685 -0.00031 0.00000 -0.01105 -0.01107 -3.13792 D52 3.13988 0.00005 0.00000 0.00150 0.00152 3.14140 D53 0.00437 -0.00003 0.00000 -0.00320 -0.00322 0.00115 D54 0.01735 -0.00031 0.00000 -0.01266 -0.01268 0.00467 D55 -3.13879 -0.00022 0.00000 -0.00499 -0.00505 3.13934 D56 -3.13023 -0.00023 0.00000 -0.00801 -0.00800 -3.13824 D57 -0.00319 -0.00014 0.00000 -0.00034 -0.00038 -0.00357 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.256224 0.001800 NO RMS Displacement 0.053121 0.001200 NO Predicted change in Energy=-2.676799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224887 -0.081506 2.075174 2 6 0 -0.008200 0.000066 1.383091 3 7 0 1.246523 0.016458 2.101765 4 6 0 1.369954 -0.045315 3.513027 5 8 0 0.468033 -0.081240 4.311634 6 6 0 2.838187 -0.056882 3.889531 7 6 0 3.593149 0.040747 2.575398 8 6 0 2.528416 0.028116 1.496694 9 8 0 2.765288 0.030930 0.314851 10 1 0 4.168702 0.961960 2.469201 11 1 0 4.277829 -0.787324 2.389591 12 1 0 3.022187 0.772061 4.573883 13 1 0 3.036638 -0.977451 4.440814 14 6 0 -2.426475 -0.080248 1.377467 15 6 0 -2.451635 0.008251 -0.007645 16 6 0 -1.247501 0.098296 -0.692335 17 6 0 -0.034106 0.097954 -0.015212 18 1 0 0.883497 0.166723 -0.570935 19 1 0 -1.238846 0.171894 -1.773364 20 1 0 -3.392895 0.009424 -0.543818 21 1 0 -3.352041 -0.147441 1.936854 22 1 0 -1.234617 -0.145473 3.148251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402127 0.000000 3 N 2.473494 1.446061 0.000000 4 C 2.966805 2.537320 1.417995 0.000000 5 O 2.804948 2.968126 2.345018 1.205207 0.000000 6 C 4.449840 3.793073 2.394761 1.515783 2.407571 7 C 4.845477 3.793807 2.394070 2.414364 3.577114 8 C 3.799203 2.539314 1.417567 2.326591 3.490132 9 O 4.362668 2.972260 2.345190 3.490143 4.611316 10 H 5.507711 4.421695 3.093236 3.152327 4.263540 11 H 5.556700 4.472479 3.149241 3.204438 4.325199 12 H 5.000976 4.467703 3.136125 2.126827 2.705661 13 H 4.955761 4.424506 3.108620 2.123088 2.723530 14 C 1.389464 2.419615 3.744980 4.355997 4.121591 15 C 2.418905 2.811510 4.257471 5.196397 5.214273 16 C 2.773435 2.419278 3.746178 4.955478 5.292919 17 C 2.412442 1.401964 2.475529 3.800050 4.359570 18 H 3.392461 2.154325 2.701425 4.118294 4.906483 19 H 3.856896 3.392230 4.606284 5.899063 6.324928 20 H 3.401124 3.894769 5.340727 6.256653 6.204063 21 H 2.132666 3.392593 4.604439 4.979155 4.498547 22 H 1.075026 2.154314 2.697667 2.631897 2.063153 6 7 8 9 10 6 C 0.000000 7 C 1.518698 0.000000 8 C 2.414301 1.515723 0.000000 9 O 3.576501 2.407389 1.205350 0.000000 10 H 2.196734 1.091408 2.123292 2.734521 0.000000 11 H 2.203618 1.090418 2.126653 2.694784 1.754492 12 H 1.090568 2.203351 3.204114 4.330660 2.404213 13 H 1.091212 2.196863 3.152347 4.256058 2.988334 14 C 5.833325 6.138856 4.957510 5.300558 6.765680 15 C 6.570726 6.573628 5.202340 5.226931 7.132544 16 C 6.140881 5.840658 4.365126 4.137806 6.330598 17 C 4.849851 4.457748 2.976115 2.819582 4.958065 18 H 4.875097 4.154215 2.645763 2.084274 4.546141 19 H 6.981613 6.502085 4.990613 4.518142 6.918463 20 H 7.647572 7.650837 6.263064 6.217797 8.195325 21 H 6.491539 6.977021 5.899521 6.331227 7.620744 22 H 4.140661 4.865199 4.113173 4.904947 5.557280 11 12 13 14 15 11 H 0.000000 12 H 2.963013 0.000000 13 H 2.405040 1.754624 0.000000 14 C 6.817040 6.374278 6.327296 0.000000 15 C 7.187862 7.178895 7.133130 1.388165 0.000000 16 C 6.388416 6.813020 6.772023 2.388710 1.388109 17 C 5.015932 5.554740 5.517439 2.773939 2.419205 18 H 4.603956 5.604425 5.573399 3.848790 3.386077 19 H 6.977392 7.668386 7.629992 3.376652 2.148348 20 H 8.251042 8.241708 8.195082 2.152520 1.083260 21 H 7.670028 6.959180 6.911871 1.083560 2.148499 22 H 5.601303 4.581994 4.539441 2.135522 3.385919 16 17 18 19 20 16 C 0.000000 17 C 1.389541 0.000000 18 H 2.135550 1.074967 0.000000 19 H 1.083567 2.132596 2.439304 0.000000 20 H 2.152364 3.401283 4.279370 2.485580 0.000000 21 H 3.376701 3.857392 4.932291 4.281739 2.485962 22 H 3.848335 3.392341 4.291412 4.931839 4.279431 21 22 21 H 0.000000 22 H 2.439462 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6146684 0.6191529 0.4501562 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.1700392825 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.13D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.003498 0.047871 -0.000732 Rot= 0.999953 -0.008489 0.000104 -0.004772 Ang= -1.12 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.888770816 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387869 -0.001017920 -0.000246255 2 6 -0.000466002 0.002847121 0.000199504 3 7 0.000049458 -0.002980381 0.000223557 4 6 -0.000085324 0.001284680 0.000122193 5 8 -0.000169535 -0.000064391 -0.000111960 6 6 -0.000042272 0.000006001 0.000052621 7 6 0.000099040 0.000016516 -0.000039680 8 6 0.000253438 0.000197493 -0.000611788 9 8 -0.001015589 0.000119580 -0.000113702 10 1 -0.000017876 0.000000559 -0.000010561 11 1 -0.000051584 -0.000017356 0.000027493 12 1 -0.000005705 -0.000005422 -0.000016081 13 1 -0.000002642 -0.000010311 0.000019669 14 6 -0.000125779 -0.000001652 0.000087765 15 6 0.000115376 0.000017431 0.000122150 16 6 0.000189949 -0.000010217 -0.000327757 17 6 0.000390322 -0.000419938 0.000621461 18 1 0.000492471 0.000090217 -0.000111631 19 1 -0.000003576 -0.000006174 0.000012236 20 1 0.000008741 0.000002252 -0.000000299 21 1 0.000007733 -0.000002039 -0.000008785 22 1 -0.000008514 -0.000046049 0.000109851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980381 RMS 0.000590444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237492 RMS 0.000440509 Search for a local minimum. Step number 2 out of a maximum of 129 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-04 DEPred=-2.68D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.8719D+00 8.7419D-01 Trust test= 1.06D+00 RLast= 2.91D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00343 0.00655 0.01619 0.01789 Eigenvalues --- 0.01928 0.02110 0.02187 0.02270 0.02322 Eigenvalues --- 0.02652 0.02759 0.02833 0.03540 0.03570 Eigenvalues --- 0.04704 0.04777 0.05047 0.07315 0.08527 Eigenvalues --- 0.08918 0.10173 0.12815 0.13926 0.14496 Eigenvalues --- 0.15331 0.15935 0.18043 0.19747 0.21047 Eigenvalues --- 0.21644 0.22575 0.23407 0.24398 0.24996 Eigenvalues --- 0.26771 0.28970 0.30777 0.31057 0.34447 Eigenvalues --- 0.34525 0.34650 0.34741 0.34942 0.35583 Eigenvalues --- 0.35647 0.35717 0.35901 0.36354 0.39653 Eigenvalues --- 0.41129 0.42896 0.47177 0.47683 0.48688 Eigenvalues --- 0.55680 0.89329 0.92465 0.961411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14682231D-05 EMin= 4.87972296D-04 Quartic linear search produced a step of 0.13332. Iteration 1 RMS(Cart)= 0.01452729 RMS(Int)= 0.00012770 Iteration 2 RMS(Cart)= 0.00021453 RMS(Int)= 0.00005931 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005931 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64964 -0.00045 0.00030 -0.00098 -0.00067 2.64897 R2 2.62571 0.00003 -0.00006 0.00011 0.00005 2.62576 R3 2.03151 0.00011 -0.00016 0.00042 0.00025 2.03176 R4 2.73266 -0.00110 0.00058 -0.00127 -0.00069 2.73197 R5 2.64933 -0.00058 0.00016 -0.00062 -0.00045 2.64888 R6 2.67962 -0.00034 0.00039 -0.00151 -0.00106 2.67856 R7 2.67881 -0.00078 -0.00002 -0.00056 -0.00054 2.67827 R8 2.27751 0.00005 -0.00003 0.00024 0.00020 2.27772 R9 2.86442 0.00018 -0.00007 0.00008 0.00002 2.86444 R10 2.86992 0.00046 -0.00029 0.00118 0.00084 2.87076 R11 2.06088 -0.00001 0.00000 0.00017 0.00018 2.06105 R12 2.06209 0.00002 -0.00003 -0.00017 -0.00020 2.06189 R13 2.86430 0.00004 -0.00006 0.00041 0.00030 2.86461 R14 2.06246 -0.00001 -0.00005 -0.00039 -0.00043 2.06203 R15 2.06059 -0.00002 0.00004 0.00021 0.00026 2.06085 R16 2.27778 -0.00009 0.00010 -0.00015 -0.00005 2.27773 R17 2.62325 0.00022 -0.00000 0.00020 0.00019 2.62344 R18 2.04763 -0.00001 0.00001 -0.00008 -0.00007 2.04756 R19 2.62315 0.00021 -0.00009 0.00023 0.00013 2.62328 R20 2.04707 -0.00001 -0.00000 0.00005 0.00005 2.04711 R21 2.62585 -0.00014 0.00007 0.00001 0.00008 2.62593 R22 2.04764 -0.00001 0.00001 -0.00008 -0.00007 2.04758 R23 2.03139 0.00048 -0.00019 0.00049 0.00030 2.03169 A1 2.09729 -0.00038 0.00013 -0.00080 -0.00066 2.09663 A2 2.09904 0.00020 -0.00003 0.00024 0.00020 2.09924 A3 2.08686 0.00018 -0.00010 0.00056 0.00045 2.08731 A4 2.10398 0.00127 -0.00034 0.00085 0.00037 2.10435 A5 2.07183 0.00070 -0.00021 0.00154 0.00124 2.07307 A6 2.10706 -0.00196 0.00102 -0.00223 -0.00135 2.10571 A7 2.17689 0.00148 -0.00016 0.00139 0.00088 2.17777 A8 2.18047 -0.00224 0.00143 -0.00256 -0.00147 2.17900 A9 1.92458 0.00078 -0.00009 0.00196 0.00160 1.92619 A10 2.20886 0.00002 0.00056 -0.00088 -0.00034 2.20852 A11 1.90907 -0.00049 0.00012 -0.00066 -0.00051 1.90855 A12 2.16525 0.00047 -0.00067 0.00154 0.00085 2.16611 A13 1.84014 0.00004 -0.00002 0.00045 0.00034 1.84048 A14 1.88967 -0.00001 -0.00007 -0.00090 -0.00094 1.88873 A15 1.88397 -0.00002 -0.00011 0.00123 0.00114 1.88511 A16 1.99353 -0.00006 -0.00073 -0.00189 -0.00260 1.99094 A17 1.98338 0.00005 0.00093 0.00135 0.00230 1.98568 A18 1.86871 0.00000 -0.00001 -0.00016 -0.00019 1.86853 A19 1.84012 -0.00013 0.00026 0.00015 0.00026 1.84038 A20 1.98298 -0.00006 -0.00045 0.00205 0.00164 1.98461 A21 1.99409 0.00010 0.00061 -0.00276 -0.00212 1.99197 A22 1.88412 0.00004 -0.00021 0.00103 0.00086 1.88498 A23 1.88965 0.00004 -0.00015 -0.00086 -0.00096 1.88869 A24 1.86845 0.00000 -0.00007 0.00044 0.00035 1.86880 A25 1.90872 -0.00020 0.00020 -0.00046 -0.00030 1.90841 A26 2.20961 -0.00106 0.00080 -0.00169 -0.00087 2.20873 A27 2.16486 0.00126 -0.00100 0.00216 0.00118 2.16604 A28 2.11387 -0.00011 0.00017 -0.00038 -0.00021 2.11366 A29 2.07077 0.00006 -0.00019 0.00042 0.00023 2.07100 A30 2.09854 0.00005 0.00002 -0.00004 -0.00001 2.09853 A31 2.07211 0.00019 -0.00027 0.00090 0.00061 2.07272 A32 2.10562 -0.00009 0.00015 -0.00064 -0.00048 2.10514 A33 2.10545 -0.00010 0.00013 -0.00026 -0.00012 2.10532 A34 2.11428 -0.00029 0.00031 -0.00085 -0.00055 2.11373 A35 2.09836 0.00014 -0.00001 0.00029 0.00028 2.09864 A36 2.07054 0.00015 -0.00030 0.00056 0.00027 2.07081 A37 2.09691 -0.00011 -0.00002 -0.00037 -0.00038 2.09654 A38 2.09938 -0.00011 0.00004 -0.00015 -0.00013 2.09925 A39 2.08687 0.00021 -0.00001 0.00055 0.00052 2.08739 D1 3.12788 0.00024 0.00447 0.00375 0.00820 3.13607 D2 0.01292 -0.00023 -0.00443 -0.00286 -0.00730 0.00562 D3 -0.01380 0.00026 0.00479 0.00326 0.00804 -0.00576 D4 -3.12876 -0.00021 -0.00411 -0.00336 -0.00746 -3.13622 D5 -0.00612 0.00010 0.00197 0.00174 0.00370 -0.00242 D6 3.13825 0.00006 0.00124 0.00070 0.00194 3.14019 D7 3.13556 0.00008 0.00164 0.00223 0.00386 3.13942 D8 -0.00326 0.00004 0.00092 0.00119 0.00210 -0.00116 D9 -0.00000 -0.00098 0.00000 0.00000 -0.00000 -0.00000 D10 3.08280 -0.00040 0.01443 0.01882 0.03326 3.11606 D11 3.11442 -0.00046 0.00902 0.00681 0.01582 3.13024 D12 -0.08597 0.00012 0.02345 0.02563 0.04908 -0.03688 D13 -0.01221 0.00023 0.00430 0.00237 0.00667 -0.00553 D14 3.13636 0.00018 0.00328 -0.00104 0.00224 3.13860 D15 -3.12712 -0.00030 -0.00454 -0.00430 -0.00886 -3.13598 D16 0.02145 -0.00035 -0.00557 -0.00771 -0.01329 0.00816 D17 -0.03923 0.00027 0.00855 0.01439 0.02292 -0.01632 D18 3.10479 0.00020 0.00717 0.01326 0.02039 3.12519 D19 -3.12945 -0.00014 -0.00419 -0.00193 -0.00611 -3.13556 D20 0.01457 -0.00021 -0.00557 -0.00305 -0.00863 0.00594 D21 -3.13945 -0.00033 -0.00606 -0.00122 -0.00731 3.13643 D22 0.00488 -0.00031 -0.00603 -0.00252 -0.00857 -0.00369 D23 -0.04936 0.00022 0.00655 0.01527 0.02183 -0.02753 D24 3.09497 0.00023 0.00658 0.01398 0.02057 3.11554 D25 0.02534 0.00012 0.00235 -0.01011 -0.00777 0.01757 D26 2.16578 0.00006 0.00144 -0.01258 -0.01115 2.15463 D27 -2.10010 0.00005 0.00133 -0.01259 -0.01126 -2.11136 D28 -3.11389 0.00005 0.00100 -0.01120 -0.01021 -3.12411 D29 -0.97346 -0.00001 0.00008 -0.01367 -0.01359 -0.98705 D30 1.04386 -0.00002 -0.00003 -0.01368 -0.01371 1.03015 D31 -0.05216 0.00001 0.00146 0.01832 0.01978 -0.03238 D32 2.00754 -0.00005 0.00111 0.02079 0.02189 2.02944 D33 -2.12481 -0.00001 0.00114 0.02083 0.02198 -2.10282 D34 -2.12452 0.00004 0.00197 0.02018 0.02216 -2.10236 D35 -0.06481 -0.00003 0.00163 0.02265 0.02427 -0.04054 D36 2.08602 0.00001 0.00165 0.02270 0.02436 2.11038 D37 2.00759 0.00004 0.00181 0.02084 0.02265 2.03025 D38 -2.21588 -0.00002 0.00147 0.02331 0.02476 -2.19112 D39 -0.06505 0.00002 0.00149 0.02336 0.02485 -0.04020 D40 0.06326 -0.00015 -0.00482 -0.02104 -0.02586 0.03740 D41 -3.08099 -0.00017 -0.00484 -0.01979 -0.02464 -3.10563 D42 -2.06177 -0.00004 -0.00432 -0.02408 -0.02837 -2.09015 D43 1.07716 -0.00005 -0.00434 -0.02283 -0.02715 1.05001 D44 2.20434 -0.00008 -0.00404 -0.02468 -0.02873 2.17561 D45 -0.93991 -0.00010 -0.00406 -0.02344 -0.02751 -0.96742 D46 -0.00161 0.00005 0.00071 -0.00005 0.00065 -0.00096 D47 -3.14068 -0.00002 -0.00034 -0.00042 -0.00075 -3.14143 D48 3.13716 0.00009 0.00144 0.00100 0.00244 3.13960 D49 -0.00190 0.00002 0.00039 0.00064 0.00103 -0.00087 D50 0.00234 -0.00006 -0.00084 -0.00045 -0.00129 0.00105 D51 -3.13792 -0.00008 -0.00148 -0.00033 -0.00181 -3.13972 D52 3.14140 0.00001 0.00020 -0.00008 0.00012 3.14152 D53 0.00115 -0.00001 -0.00043 0.00003 -0.00040 0.00075 D54 0.00467 -0.00009 -0.00169 -0.00074 -0.00244 0.00224 D55 3.13934 -0.00004 -0.00067 0.00264 0.00196 3.14130 D56 -3.13824 -0.00006 -0.00107 -0.00086 -0.00192 -3.14016 D57 -0.00357 -0.00002 -0.00005 0.00253 0.00247 -0.00109 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.092665 0.001800 NO RMS Displacement 0.014528 0.001200 NO Predicted change in Energy=-3.172293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226332 -0.072196 2.076853 2 6 0 -0.009294 0.001107 1.385180 3 7 0 1.245472 0.004518 2.103226 4 6 0 1.370074 -0.062659 3.513574 5 8 0 0.468607 -0.115545 4.311913 6 6 0 2.838680 -0.058718 3.888826 7 6 0 3.592193 0.042907 2.573654 8 6 0 2.525633 0.045786 1.496461 9 8 0 2.758981 0.079966 0.314436 10 1 0 4.176320 0.958981 2.472293 11 1 0 4.268361 -0.790897 2.381624 12 1 0 3.014776 0.776220 4.568099 13 1 0 3.047060 -0.973687 4.445531 14 6 0 -2.427162 -0.068219 1.377799 15 6 0 -2.449980 0.010546 -0.008041 16 6 0 -1.244748 0.087194 -0.692573 17 6 0 -0.032192 0.084640 -0.013868 18 1 0 0.886900 0.144717 -0.568441 19 1 0 -1.234539 0.151288 -1.774159 20 1 0 -3.390787 0.013202 -0.545056 21 1 0 -3.353787 -0.127128 1.936295 22 1 0 -1.237035 -0.132022 3.150293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401773 0.000000 3 N 2.473134 1.445697 0.000000 4 C 2.967420 2.537082 1.417434 0.000000 5 O 2.805386 2.967788 2.344404 1.205315 0.000000 6 C 4.450590 3.792463 2.393884 1.515794 2.408210 7 C 4.845435 3.792747 2.393716 2.415038 3.578190 8 C 3.798423 2.537762 1.417279 2.327192 3.490581 9 O 4.360274 2.969185 2.344392 3.490543 4.611276 10 H 5.514376 4.429300 3.104365 3.162757 4.276206 11 H 5.549870 4.463015 3.138160 3.195576 4.315118 12 H 4.991303 4.458337 3.130744 2.126214 2.709954 13 H 4.968420 4.433652 3.112715 2.123863 2.720786 14 C 1.389491 2.418873 3.744299 4.356669 4.122711 15 C 2.418873 2.810356 4.256037 5.196147 5.214984 16 C 2.774070 2.418845 3.744932 4.954939 5.293540 17 C 2.412816 1.401726 2.474051 3.798801 4.359272 18 H 3.392695 2.154164 2.699266 4.115739 4.905157 19 H 3.857500 3.391932 4.605009 5.898297 6.325518 20 H 3.400965 3.893642 5.339322 6.256519 6.204970 21 H 2.132800 3.392021 4.604169 4.980645 4.500488 22 H 1.075159 2.154227 2.697745 2.633211 2.063698 6 7 8 9 10 6 C 0.000000 7 C 1.519141 0.000000 8 C 2.415022 1.515884 0.000000 9 O 3.577968 2.408253 1.205323 0.000000 10 H 2.198081 1.091178 2.123898 2.727245 0.000000 11 H 2.202665 1.090554 2.126182 2.703682 1.754642 12 H 1.090661 2.202037 3.194958 4.317853 2.403120 13 H 1.091105 2.198762 3.163578 4.273069 2.983974 14 C 5.833904 6.138001 4.955528 5.296110 6.771929 15 C 6.569650 6.570697 5.198220 5.219395 7.138588 16 C 6.138802 5.836625 4.359972 4.128433 6.337536 17 C 4.847007 4.453445 2.970702 2.810418 4.965585 18 H 4.870120 4.147498 2.638002 2.070834 4.552952 19 H 6.978869 6.497120 4.984675 4.507274 6.925469 20 H 7.646616 7.647826 6.258824 6.209898 8.201219 21 H 6.493358 6.977233 5.898384 6.327657 7.626889 22 H 4.142735 4.866678 4.113933 4.904607 5.563666 11 12 13 14 15 11 H 0.000000 12 H 2.967829 0.000000 13 H 2.405140 1.754491 0.000000 14 C 6.808814 6.364415 6.340186 0.000000 15 C 7.175577 7.168742 7.142861 1.388265 0.000000 16 C 6.373075 6.803893 6.778288 2.389288 1.388180 17 C 4.999969 5.545873 5.521601 2.774164 2.418930 18 H 4.583943 5.595596 5.572883 3.849182 3.386269 19 H 6.959896 7.659729 7.634278 3.377184 2.148552 20 H 8.238602 8.231511 8.205228 2.152342 1.083286 21 H 7.663944 6.949893 6.927031 1.083522 2.148549 22 H 5.597709 4.573070 4.554065 2.135932 3.386242 16 17 18 19 20 16 C 0.000000 17 C 1.389582 0.000000 18 H 2.136034 1.075124 0.000000 19 H 1.083532 2.132770 2.440144 0.000000 20 H 2.152375 3.401092 4.279772 2.485792 0.000000 21 H 3.377118 3.857586 4.932649 4.282078 2.485591 22 H 3.849121 3.392713 4.291464 4.932595 4.279642 21 22 21 H 0.000000 22 H 2.440175 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144601 0.6198065 0.4503764 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3102373602 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.001319 0.017758 0.000631 Rot= 0.999993 -0.003264 -0.000047 -0.001925 Ang= -0.43 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.888811439 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093894 -0.000471821 -0.000124216 2 6 -0.000103893 0.001125879 0.000115931 3 7 -0.000044291 -0.001218548 0.000010052 4 6 -0.000073258 0.000543041 0.000140239 5 8 0.000000811 0.000000083 -0.000109837 6 6 0.000045029 0.000024854 -0.000000476 7 6 -0.000033237 -0.000027865 0.000012926 8 6 0.000158151 0.000060608 -0.000204429 9 8 -0.000361493 0.000082563 -0.000000147 10 1 0.000020932 -0.000007573 -0.000025500 11 1 0.000003001 -0.000018126 0.000024635 12 1 -0.000025148 0.000004600 0.000018142 13 1 0.000016046 -0.000005543 -0.000022489 14 6 -0.000045454 0.000002028 0.000015580 15 6 0.000007503 -0.000001333 0.000070036 16 6 0.000125094 0.000025407 -0.000103178 17 6 0.000078902 -0.000093493 0.000225050 18 1 0.000159234 -0.000010218 -0.000054571 19 1 -0.000018645 -0.000004598 -0.000003068 20 1 0.000014766 0.000001005 -0.000007528 21 1 -0.000010995 -0.000000756 -0.000001108 22 1 -0.000006948 -0.000010193 0.000023958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218548 RMS 0.000236896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735138 RMS 0.000151919 Search for a local minimum. Step number 3 out of a maximum of 129 on scan point 61 out of 61 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= -4.06D-05 DEPred=-3.17D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.8719D+00 3.8491D-01 Trust test= 1.28D+00 RLast= 1.28D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00044 0.00296 0.00681 0.01643 0.01788 Eigenvalues --- 0.01926 0.02116 0.02185 0.02275 0.02322 Eigenvalues --- 0.02654 0.02759 0.02834 0.03539 0.03570 Eigenvalues --- 0.04712 0.04777 0.05041 0.07310 0.08528 Eigenvalues --- 0.08921 0.10205 0.12811 0.13931 0.14489 Eigenvalues --- 0.15332 0.15935 0.18052 0.19792 0.21017 Eigenvalues --- 0.21625 0.22547 0.23411 0.24377 0.24903 Eigenvalues --- 0.26775 0.28698 0.30631 0.31066 0.34448 Eigenvalues --- 0.34528 0.34650 0.34748 0.34949 0.35583 Eigenvalues --- 0.35647 0.35720 0.35899 0.36340 0.39436 Eigenvalues --- 0.41131 0.42898 0.47147 0.47595 0.48681 Eigenvalues --- 0.53839 0.81644 0.91917 0.961671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.45551141D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90210 -0.90210 Iteration 1 RMS(Cart)= 0.01122382 RMS(Int)= 0.00009082 Iteration 2 RMS(Cart)= 0.00010860 RMS(Int)= 0.00004311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004311 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64897 -0.00011 -0.00060 0.00040 -0.00020 2.64876 R2 2.62576 0.00002 0.00005 -0.00002 0.00002 2.62578 R3 2.03176 0.00002 0.00023 -0.00013 0.00009 2.03185 R4 2.73197 -0.00033 -0.00062 0.00036 -0.00026 2.73171 R5 2.64888 -0.00018 -0.00041 0.00016 -0.00024 2.64863 R6 2.67856 -0.00009 -0.00096 0.00056 -0.00034 2.67823 R7 2.67827 -0.00022 -0.00049 0.00028 -0.00019 2.67808 R8 2.27772 -0.00007 0.00018 -0.00023 -0.00004 2.27767 R9 2.86444 0.00009 0.00002 0.00010 0.00014 2.86458 R10 2.87076 0.00012 0.00076 -0.00056 0.00016 2.87092 R11 2.06105 0.00001 0.00016 0.00012 0.00028 2.06133 R12 2.06189 -0.00000 -0.00018 -0.00009 -0.00028 2.06161 R13 2.86461 0.00001 0.00027 -0.00020 0.00003 2.86463 R14 2.06203 0.00001 -0.00039 0.00001 -0.00038 2.06165 R15 2.06085 0.00001 0.00023 0.00018 0.00041 2.06126 R16 2.27773 -0.00007 -0.00005 0.00002 -0.00003 2.27770 R17 2.62344 0.00004 0.00017 -0.00011 0.00006 2.62350 R18 2.04756 0.00001 -0.00006 0.00007 0.00001 2.04757 R19 2.62328 0.00008 0.00012 -0.00010 0.00002 2.62330 R20 2.04711 -0.00001 0.00004 -0.00004 0.00000 2.04712 R21 2.62593 -0.00007 0.00007 -0.00003 0.00005 2.62598 R22 2.04758 0.00000 -0.00006 0.00006 -0.00000 2.04758 R23 2.03169 0.00016 0.00027 -0.00012 0.00015 2.03184 A1 2.09663 -0.00010 -0.00059 0.00050 -0.00009 2.09654 A2 2.09924 0.00006 0.00018 -0.00006 0.00012 2.09936 A3 2.08731 0.00004 0.00041 -0.00044 -0.00003 2.08728 A4 2.10435 0.00049 0.00034 0.00000 0.00029 2.10464 A5 2.07307 0.00018 0.00112 -0.00083 0.00026 2.07332 A6 2.10571 -0.00066 -0.00122 0.00077 -0.00050 2.10521 A7 2.17777 0.00053 0.00079 -0.00034 0.00029 2.17806 A8 2.17900 -0.00074 -0.00133 0.00096 -0.00053 2.17847 A9 1.92619 0.00021 0.00145 -0.00078 0.00046 1.92665 A10 2.20852 -0.00002 -0.00030 -0.00002 -0.00031 2.20821 A11 1.90855 -0.00015 -0.00046 0.00036 -0.00012 1.90843 A12 2.16611 0.00017 0.00077 -0.00034 0.00044 2.16655 A13 1.84048 0.00002 0.00031 -0.00005 0.00012 1.84060 A14 1.88873 -0.00002 -0.00084 -0.00052 -0.00133 1.88740 A15 1.88511 0.00000 0.00103 0.00017 0.00123 1.88635 A16 1.99094 -0.00001 -0.00234 0.00077 -0.00155 1.98939 A17 1.98568 -0.00000 0.00207 -0.00050 0.00160 1.98728 A18 1.86853 0.00001 -0.00017 0.00011 -0.00008 1.86845 A19 1.84038 -0.00004 0.00024 0.00016 0.00019 1.84058 A20 1.98461 -0.00001 0.00148 0.00125 0.00278 1.98739 A21 1.99197 0.00003 -0.00191 -0.00076 -0.00263 1.98934 A22 1.88498 0.00000 0.00077 0.00036 0.00120 1.88618 A23 1.88869 0.00003 -0.00087 -0.00040 -0.00120 1.88749 A24 1.86880 -0.00001 0.00031 -0.00060 -0.00032 1.86848 A25 1.90841 -0.00004 -0.00027 0.00044 0.00003 1.90845 A26 2.20873 -0.00038 -0.00079 0.00031 -0.00041 2.20832 A27 2.16604 0.00042 0.00106 -0.00075 0.00038 2.16642 A28 2.11366 -0.00005 -0.00019 0.00004 -0.00015 2.11351 A29 2.07100 0.00003 0.00021 -0.00005 0.00015 2.07115 A30 2.09853 0.00002 -0.00001 0.00001 -0.00000 2.09852 A31 2.07272 0.00006 0.00055 -0.00032 0.00023 2.07295 A32 2.10514 -0.00002 -0.00044 0.00036 -0.00007 2.10507 A33 2.10532 -0.00004 -0.00011 -0.00004 -0.00015 2.10517 A34 2.11373 -0.00009 -0.00049 0.00026 -0.00023 2.11350 A35 2.09864 0.00002 0.00025 -0.00030 -0.00005 2.09860 A36 2.07081 0.00006 0.00024 0.00004 0.00028 2.07109 A37 2.09654 -0.00001 -0.00034 0.00034 0.00000 2.09654 A38 2.09925 -0.00003 -0.00011 0.00005 -0.00007 2.09919 A39 2.08739 0.00004 0.00047 -0.00040 0.00007 2.08746 D1 3.13607 0.00009 0.00740 -0.00338 0.00403 3.14010 D2 0.00562 -0.00010 -0.00658 0.00212 -0.00447 0.00115 D3 -0.00576 0.00011 0.00725 -0.00277 0.00449 -0.00128 D4 -3.13622 -0.00008 -0.00673 0.00272 -0.00401 -3.14023 D5 -0.00242 0.00004 0.00334 -0.00122 0.00212 -0.00029 D6 3.14019 0.00003 0.00175 -0.00052 0.00123 3.14142 D7 3.13942 0.00002 0.00348 -0.00182 0.00167 3.14109 D8 -0.00116 0.00001 0.00190 -0.00112 0.00078 -0.00038 D9 -0.00000 -0.00043 -0.00000 0.00000 0.00001 0.00000 D10 3.11606 -0.00019 0.03000 -0.00835 0.02165 3.13771 D11 3.13024 -0.00023 0.01428 -0.00561 0.00866 3.13890 D12 -0.03688 0.00001 0.04428 -0.01396 0.03030 -0.00658 D13 -0.00553 0.00010 0.00602 -0.00183 0.00419 -0.00134 D14 3.13860 0.00009 0.00202 0.00060 0.00263 3.14123 D15 -3.13598 -0.00010 -0.00799 0.00368 -0.00431 -3.14029 D16 0.00816 -0.00011 -0.01199 0.00611 -0.00588 0.00228 D17 -0.01632 0.00012 0.02067 -0.00721 0.01350 -0.00282 D18 3.12519 0.00010 0.01840 -0.00551 0.01292 3.13810 D19 -3.13556 -0.00007 -0.00551 0.00008 -0.00545 -3.14101 D20 0.00594 -0.00009 -0.00779 0.00177 -0.00602 -0.00008 D21 3.13643 -0.00011 -0.00659 0.00804 0.00147 3.13790 D22 -0.00369 -0.00010 -0.00773 0.00847 0.00075 -0.00293 D23 -0.02753 0.00010 0.01969 0.00073 0.02043 -0.00710 D24 3.11554 0.00011 0.01855 0.00115 0.01971 3.13525 D25 0.01757 0.00005 -0.00701 -0.00350 -0.01050 0.00707 D26 2.15463 0.00004 -0.01006 -0.00290 -0.01297 2.14166 D27 -2.11136 0.00004 -0.01016 -0.00296 -0.01311 -2.12447 D28 -3.12411 0.00002 -0.00921 -0.00186 -0.01107 -3.13517 D29 -0.98705 0.00001 -0.01226 -0.00126 -0.01353 -1.00058 D30 1.03015 0.00001 -0.01236 -0.00132 -0.01367 1.01648 D31 -0.03238 0.00001 0.01785 0.00376 0.02161 -0.01078 D32 2.02944 -0.00002 0.01975 0.00499 0.02472 2.05416 D33 -2.10282 -0.00001 0.01983 0.00456 0.02442 -2.07841 D34 -2.10236 0.00003 0.01999 0.00401 0.02401 -2.07834 D35 -0.04054 -0.00000 0.02190 0.00524 0.02713 -0.01341 D36 2.11038 0.00000 0.02198 0.00482 0.02683 2.13721 D37 2.03025 0.00003 0.02044 0.00365 0.02408 2.05432 D38 -2.19112 -0.00000 0.02234 0.00488 0.02719 -2.16393 D39 -0.04020 -0.00000 0.02242 0.00446 0.02689 -0.01331 D40 0.03740 -0.00007 -0.02332 -0.00286 -0.02618 0.01123 D41 -3.10563 -0.00008 -0.02222 -0.00327 -0.02548 -3.13111 D42 -2.09015 -0.00004 -0.02560 -0.00461 -0.03019 -2.12033 D43 1.05001 -0.00004 -0.02450 -0.00502 -0.02949 1.02052 D44 2.17561 -0.00004 -0.02592 -0.00389 -0.02982 2.14579 D45 -0.96742 -0.00005 -0.02482 -0.00429 -0.02912 -0.99654 D46 -0.00096 0.00002 0.00059 -0.00002 0.00057 -0.00039 D47 -3.14143 -0.00001 -0.00068 0.00038 -0.00030 3.14145 D48 3.13960 0.00003 0.00220 -0.00073 0.00147 3.14108 D49 -0.00087 0.00000 0.00093 -0.00033 0.00060 -0.00026 D50 0.00105 -0.00002 -0.00116 0.00031 -0.00085 0.00020 D51 -3.13972 -0.00004 -0.00163 0.00010 -0.00153 -3.14125 D52 3.14152 0.00001 0.00011 -0.00009 0.00002 3.14154 D53 0.00075 -0.00001 -0.00036 -0.00030 -0.00066 0.00009 D54 0.00224 -0.00004 -0.00220 0.00063 -0.00156 0.00068 D55 3.14130 -0.00003 0.00177 -0.00178 -0.00001 3.14129 D56 -3.14016 -0.00002 -0.00174 0.00084 -0.00090 -3.14106 D57 -0.00109 -0.00002 0.00223 -0.00158 0.00065 -0.00044 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.079334 0.001800 NO RMS Displacement 0.011222 0.001200 NO Predicted change in Energy=-7.358448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226897 -0.068752 2.077364 2 6 0 -0.009648 0.001200 1.385935 3 7 0 1.245191 -0.002015 2.103580 4 6 0 1.370291 -0.072820 3.513528 5 8 0 0.469064 -0.136929 4.311281 6 6 0 2.838902 -0.057111 3.888754 7 6 0 3.592017 0.040274 2.572937 8 6 0 2.524426 0.060650 1.496933 9 8 0 2.756005 0.121947 0.315670 10 1 0 4.190604 0.946874 2.472938 11 1 0 4.254780 -0.803828 2.377945 12 1 0 3.008854 0.785494 4.560316 13 1 0 3.053650 -0.965150 4.454030 14 6 0 -2.427505 -0.063209 1.377915 15 6 0 -2.449445 0.011346 -0.008204 16 6 0 -1.243794 0.081444 -0.692723 17 6 0 -0.031555 0.077539 -0.013409 18 1 0 0.888096 0.132481 -0.567739 19 1 0 -1.233150 0.140714 -1.774579 20 1 0 -3.390027 0.014987 -0.545611 21 1 0 -3.354547 -0.118350 1.936111 22 1 0 -1.238110 -0.126785 3.150946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401664 0.000000 3 N 2.473128 1.445560 0.000000 4 C 2.967822 2.536998 1.417256 0.000000 5 O 2.805586 2.967472 2.344039 1.205293 0.000000 6 C 4.451066 3.792326 2.393699 1.515869 2.408534 7 C 4.845556 3.792425 2.393674 2.415277 3.578558 8 C 3.798167 2.537200 1.417176 2.327336 3.490574 9 O 4.359294 2.967976 2.344045 3.490621 4.611076 10 H 5.526056 4.440495 3.116452 3.174392 4.289988 11 H 5.538905 4.451685 3.126628 3.184996 4.302812 12 H 4.983610 4.450075 3.125097 2.125407 2.713562 13 H 4.977464 4.441940 3.118135 2.124734 2.717796 14 C 1.389503 2.418728 3.744200 4.357085 4.123127 15 C 2.418808 2.810042 4.255602 5.196158 5.215134 16 C 2.774207 2.418755 3.744506 4.954774 5.293545 17 C 2.412794 1.401597 2.473470 3.798298 4.358848 18 H 3.392677 2.154071 2.698435 4.114778 4.904386 19 H 3.857639 3.391942 4.604635 5.898099 6.325528 20 H 3.400903 3.893330 5.338890 6.256592 6.205244 21 H 2.132910 3.391952 4.604256 4.981407 4.501308 22 H 1.075207 2.154243 2.698023 2.634034 2.064200 6 7 8 9 10 6 C 0.000000 7 C 1.519223 0.000000 8 C 2.415278 1.515899 0.000000 9 O 3.578528 2.408494 1.205309 0.000000 10 H 2.199913 1.090977 2.124648 2.718894 0.000000 11 H 2.201100 1.090772 2.125471 2.712262 1.754451 12 H 1.090808 2.201161 3.185025 4.303633 2.404106 13 H 1.090958 2.199824 3.174392 4.289102 2.978796 14 C 5.834329 6.137868 4.954909 5.294471 6.783709 15 C 6.569443 6.569809 5.196851 5.216689 7.149933 16 C 6.138203 5.835349 4.358269 4.125153 6.348470 17 C 4.846084 4.452061 2.968916 2.807269 4.976374 18 H 4.868462 4.145303 2.635452 2.066303 4.562402 19 H 6.978114 6.495630 4.982828 4.503648 6.936022 20 H 7.646459 7.646889 6.257381 6.207008 8.212552 21 H 6.494257 6.977497 5.898071 6.326328 7.638861 22 H 4.143820 4.867456 4.114312 4.904448 5.575247 11 12 13 14 15 11 H 0.000000 12 H 2.973386 0.000000 13 H 2.403928 1.754440 0.000000 14 C 6.797169 6.356254 6.349727 0.000000 15 C 7.162740 7.159868 7.151862 1.388295 0.000000 16 C 6.359798 6.795228 6.786195 2.389484 1.388191 17 C 4.986788 5.537531 5.528445 2.774197 2.418802 18 H 4.570371 5.587575 5.577865 3.849295 3.386286 19 H 6.946437 7.651224 7.641672 3.377319 2.148533 20 H 8.225613 8.222520 8.214502 2.152327 1.083288 21 H 7.652905 6.942353 6.937000 1.083527 2.148578 22 H 5.588180 4.566758 4.562903 2.135963 3.386242 16 17 18 19 20 16 C 0.000000 17 C 1.389606 0.000000 18 H 2.136160 1.075201 0.000000 19 H 1.083531 2.132965 2.440535 0.000000 20 H 2.152294 3.400953 4.279793 2.485616 0.000000 21 H 3.377271 3.857626 4.932768 4.282133 2.485554 22 H 3.849309 3.392737 4.291455 4.932785 4.279646 21 22 21 H 0.000000 22 H 2.440328 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6145060 0.6200015 0.4504509 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3590053507 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000446 0.014883 0.000302 Rot= 0.999995 -0.002520 -0.000001 -0.001667 Ang= -0.35 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.888820113 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015296 -0.000090133 -0.000019185 2 6 -0.000016056 0.000241868 0.000073471 3 7 -0.000044117 -0.000198425 -0.000008954 4 6 -0.000034250 0.000045732 0.000070948 5 8 0.000019931 0.000014184 -0.000031722 6 6 0.000019381 0.000025390 0.000007753 7 6 -0.000008162 -0.000030382 0.000004949 8 6 0.000092536 0.000040110 -0.000104919 9 8 -0.000112157 0.000005428 0.000022526 10 1 -0.000006713 0.000006310 0.000010787 11 1 0.000004630 -0.000014030 0.000003375 12 1 0.000006487 0.000009921 -0.000007643 13 1 -0.000006808 -0.000005470 -0.000004862 14 6 -0.000008565 -0.000011760 -0.000022151 15 6 -0.000036134 0.000002331 0.000043155 16 6 0.000092990 0.000011755 -0.000013657 17 6 0.000012518 -0.000055906 0.000003068 18 1 0.000031758 0.000009945 -0.000021565 19 1 -0.000002649 0.000001991 0.000001217 20 1 0.000005327 0.000001694 -0.000002904 21 1 -0.000001476 -0.000002221 0.000000374 22 1 0.000006827 -0.000008333 -0.000004063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241868 RMS 0.000052108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214575 RMS 0.000043044 Search for a local minimum. Step number 4 out of a maximum of 129 on scan point 61 out of 61 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= -8.67D-06 DEPred=-7.36D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.8719D+00 3.6035D-01 Trust test= 1.18D+00 RLast= 1.20D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00038 0.00305 0.00674 0.01619 0.01784 Eigenvalues --- 0.01918 0.02110 0.02185 0.02277 0.02322 Eigenvalues --- 0.02653 0.02760 0.02833 0.03539 0.03568 Eigenvalues --- 0.04714 0.04777 0.05038 0.07302 0.08529 Eigenvalues --- 0.08925 0.10186 0.12809 0.13934 0.14473 Eigenvalues --- 0.15332 0.15935 0.18052 0.19810 0.20984 Eigenvalues --- 0.21605 0.22504 0.23408 0.24340 0.24759 Eigenvalues --- 0.26775 0.28500 0.30450 0.31077 0.34447 Eigenvalues --- 0.34526 0.34651 0.34747 0.34945 0.35583 Eigenvalues --- 0.35647 0.35719 0.35897 0.36323 0.39176 Eigenvalues --- 0.41144 0.42904 0.47061 0.47587 0.48697 Eigenvalues --- 0.53124 0.77294 0.91833 0.961911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.18268133D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60184 -0.77301 0.17117 Iteration 1 RMS(Cart)= 0.00474975 RMS(Int)= 0.00001676 Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64876 -0.00001 -0.00001 -0.00002 -0.00003 2.64873 R2 2.62578 0.00001 0.00001 0.00001 0.00002 2.62580 R3 2.03185 -0.00000 0.00001 0.00002 0.00003 2.03188 R4 2.73171 -0.00008 -0.00004 -0.00013 -0.00017 2.73155 R5 2.64863 -0.00001 -0.00007 0.00008 0.00001 2.64864 R6 2.67823 0.00001 -0.00002 -0.00005 -0.00006 2.67816 R7 2.67808 -0.00002 -0.00002 0.00021 0.00018 2.67826 R8 2.27767 -0.00004 -0.00006 0.00003 -0.00003 2.27764 R9 2.86458 0.00003 0.00008 0.00001 0.00010 2.86468 R10 2.87092 0.00002 -0.00005 0.00018 0.00013 2.87105 R11 2.06133 0.00000 0.00014 -0.00000 0.00014 2.06147 R12 2.06161 0.00000 -0.00013 -0.00002 -0.00015 2.06146 R13 2.86463 0.00001 -0.00004 0.00009 0.00005 2.86469 R14 2.06165 0.00000 -0.00015 -0.00003 -0.00018 2.06147 R15 2.06126 0.00001 0.00020 0.00001 0.00021 2.06148 R16 2.27770 -0.00004 -0.00001 -0.00010 -0.00011 2.27759 R17 2.62350 -0.00000 0.00000 -0.00002 -0.00002 2.62348 R18 2.04757 0.00000 0.00002 -0.00002 0.00000 2.04757 R19 2.62330 0.00005 -0.00001 0.00014 0.00013 2.62344 R20 2.04712 -0.00000 -0.00001 0.00000 -0.00000 2.04712 R21 2.62598 -0.00006 0.00001 -0.00012 -0.00011 2.62587 R22 2.04758 -0.00000 0.00001 -0.00002 -0.00001 2.04756 R23 2.03184 0.00004 0.00004 0.00002 0.00006 2.03190 A1 2.09654 -0.00003 0.00006 -0.00011 -0.00006 2.09649 A2 2.09936 0.00001 0.00004 -0.00013 -0.00010 2.09927 A3 2.08728 0.00002 -0.00010 0.00025 0.00015 2.08743 A4 2.10464 0.00016 0.00011 0.00021 0.00033 2.10497 A5 2.07332 0.00004 -0.00006 0.00016 0.00010 2.07343 A6 2.10521 -0.00020 -0.00007 -0.00036 -0.00043 2.10479 A7 2.17806 0.00017 0.00003 0.00017 0.00023 2.17829 A8 2.17847 -0.00021 -0.00007 -0.00039 -0.00043 2.17804 A9 1.92665 0.00005 0.00000 0.00021 0.00021 1.92686 A10 2.20821 0.00001 -0.00013 -0.00002 -0.00014 2.20807 A11 1.90843 -0.00004 0.00001 -0.00010 -0.00011 1.90832 A12 2.16655 0.00003 0.00012 0.00012 0.00025 2.16679 A13 1.84060 0.00001 0.00002 0.00006 0.00005 1.84065 A14 1.88740 0.00000 -0.00064 0.00008 -0.00055 1.88686 A15 1.88635 -0.00001 0.00055 0.00001 0.00056 1.88691 A16 1.98939 -0.00002 -0.00049 -0.00066 -0.00114 1.98825 A17 1.98728 0.00000 0.00057 0.00039 0.00096 1.98824 A18 1.86845 0.00001 -0.00002 0.00014 0.00012 1.86857 A19 1.84058 -0.00000 0.00007 0.00003 0.00007 1.84065 A20 1.98739 -0.00002 0.00139 -0.00055 0.00085 1.98824 A21 1.98934 0.00001 -0.00122 0.00016 -0.00106 1.98829 A22 1.88618 0.00000 0.00057 0.00015 0.00074 1.88691 A23 1.88749 0.00001 -0.00056 -0.00008 -0.00062 1.88687 A24 1.86848 0.00001 -0.00025 0.00029 0.00004 1.86852 A25 1.90845 -0.00002 0.00007 -0.00019 -0.00015 1.90830 A26 2.20832 -0.00011 -0.00010 -0.00016 -0.00025 2.20807 A27 2.16642 0.00013 0.00003 0.00036 0.00040 2.16682 A28 2.11351 -0.00001 -0.00005 0.00003 -0.00003 2.11348 A29 2.07115 0.00000 0.00005 -0.00003 0.00002 2.07117 A30 2.09852 0.00000 0.00000 0.00001 0.00001 2.09853 A31 2.07295 0.00001 0.00003 0.00002 0.00005 2.07300 A32 2.10507 -0.00000 0.00004 -0.00001 0.00003 2.10509 A33 2.10517 -0.00001 -0.00007 -0.00001 -0.00008 2.10509 A34 2.11350 -0.00001 -0.00005 0.00000 -0.00004 2.11346 A35 2.09860 0.00000 -0.00008 0.00002 -0.00005 2.09854 A36 2.07109 0.00001 0.00012 -0.00003 0.00010 2.07118 A37 2.09654 -0.00001 0.00007 -0.00009 -0.00003 2.09651 A38 2.09919 0.00001 -0.00002 0.00015 0.00014 2.09932 A39 2.08746 0.00000 -0.00005 -0.00006 -0.00011 2.08735 D1 3.14010 0.00003 0.00102 0.00067 0.00169 -3.14139 D2 0.00115 -0.00002 -0.00144 0.00016 -0.00128 -0.00012 D3 -0.00128 0.00002 0.00132 0.00017 0.00149 0.00022 D4 -3.14023 -0.00002 -0.00114 -0.00034 -0.00148 3.14148 D5 -0.00029 0.00000 0.00064 -0.00030 0.00034 0.00005 D6 3.14142 0.00000 0.00041 -0.00015 0.00026 -3.14150 D7 3.14109 0.00001 0.00034 0.00020 0.00054 -3.14155 D8 -0.00038 0.00001 0.00011 0.00035 0.00046 0.00008 D9 0.00000 -0.00009 0.00000 0.00000 -0.00000 0.00000 D10 3.13771 -0.00005 0.00733 -0.00385 0.00349 3.14119 D11 3.13890 -0.00004 0.00251 0.00052 0.00302 -3.14126 D12 -0.00658 -0.00000 0.00984 -0.00333 0.00651 -0.00007 D13 -0.00134 0.00003 0.00138 0.00011 0.00149 0.00014 D14 3.14123 0.00002 0.00120 -0.00083 0.00036 -3.14159 D15 -3.14029 -0.00002 -0.00108 -0.00040 -0.00148 3.14141 D16 0.00228 -0.00003 -0.00126 -0.00134 -0.00261 -0.00032 D17 -0.00282 0.00001 0.00420 -0.00135 0.00284 0.00002 D18 3.13810 0.00001 0.00428 -0.00082 0.00346 3.14157 D19 -3.14101 -0.00002 -0.00223 0.00202 -0.00021 -3.14122 D20 -0.00008 -0.00002 -0.00215 0.00255 0.00041 0.00032 D21 3.13790 -0.00001 0.00214 0.00156 0.00369 3.14159 D22 -0.00293 -0.00001 0.00192 0.00088 0.00280 -0.00013 D23 -0.00710 0.00002 0.00856 -0.00181 0.00675 -0.00035 D24 3.13525 0.00002 0.00834 -0.00249 0.00586 3.14111 D25 0.00707 0.00000 -0.00499 -0.00224 -0.00723 -0.00016 D26 2.14166 -0.00001 -0.00590 -0.00294 -0.00884 2.13282 D27 -2.12447 -0.00000 -0.00596 -0.00273 -0.00869 -2.13316 D28 -3.13517 0.00001 -0.00491 -0.00172 -0.00663 3.14138 D29 -1.00058 -0.00000 -0.00582 -0.00242 -0.00824 -1.00882 D30 1.01648 0.00000 -0.00588 -0.00221 -0.00809 1.00838 D31 -0.01078 0.00001 0.00962 0.00112 0.01073 -0.00004 D32 2.05416 0.00000 0.01113 0.00103 0.01215 2.06631 D33 -2.07841 0.00000 0.01093 0.00110 0.01204 -2.06637 D34 -2.07834 0.00001 0.01066 0.00134 0.01200 -2.06634 D35 -0.01341 -0.00000 0.01217 0.00125 0.01342 0.00001 D36 2.13721 -0.00000 0.01197 0.00133 0.01331 2.15052 D37 2.05432 0.00001 0.01061 0.00137 0.01199 2.06631 D38 -2.16393 -0.00000 0.01213 0.00128 0.01341 -2.15052 D39 -0.01331 -0.00000 0.01193 0.00136 0.01329 -0.00002 D40 0.01123 -0.00002 -0.01133 0.00034 -0.01099 0.00024 D41 -3.13111 -0.00001 -0.01112 0.00100 -0.01012 -3.14123 D42 -2.12033 -0.00000 -0.01331 0.00089 -0.01242 -2.13276 D43 1.02052 0.00001 -0.01310 0.00154 -0.01156 1.00896 D44 2.14579 -0.00001 -0.01303 0.00050 -0.01253 2.13326 D45 -0.99654 -0.00000 -0.01282 0.00116 -0.01166 -1.00820 D46 -0.00039 0.00001 0.00023 0.00016 0.00039 -0.00000 D47 3.14145 0.00000 -0.00005 0.00017 0.00012 3.14157 D48 3.14108 0.00001 0.00047 0.00000 0.00047 3.14155 D49 -0.00026 0.00000 0.00019 0.00001 0.00020 -0.00006 D50 0.00020 -0.00000 -0.00029 0.00012 -0.00017 0.00002 D51 -3.14125 -0.00001 -0.00061 0.00024 -0.00037 3.14157 D52 3.14154 0.00000 -0.00001 0.00011 0.00010 -3.14155 D53 0.00009 -0.00000 -0.00033 0.00023 -0.00010 -0.00001 D54 0.00068 -0.00002 -0.00052 -0.00025 -0.00078 -0.00010 D55 3.14129 -0.00000 -0.00034 0.00068 0.00034 -3.14155 D56 -3.14106 -0.00001 -0.00021 -0.00037 -0.00059 3.14154 D57 -0.00044 0.00000 -0.00003 0.00056 0.00053 0.00009 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.025918 0.001800 NO RMS Displacement 0.004750 0.001200 NO Predicted change in Energy=-5.539147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227348 -0.068523 2.077593 2 6 0 -0.009941 0.002510 1.386583 3 7 0 1.244881 -0.001963 2.104071 4 6 0 1.370417 -0.075117 3.513828 5 8 0 0.469409 -0.143266 4.311468 6 6 0 2.839109 -0.055130 3.888745 7 6 0 3.591963 0.036851 2.572310 8 6 0 2.523785 0.065734 1.497044 9 8 0 2.754279 0.135662 0.316107 10 1 0 4.198736 0.937827 2.471849 11 1 0 4.246852 -0.813434 2.376946 12 1 0 3.007548 0.792295 4.554718 13 1 0 3.055649 -0.958988 4.459851 14 6 0 -2.427700 -0.063754 1.377680 15 6 0 -2.449119 0.010667 -0.008444 16 6 0 -1.243192 0.080953 -0.692602 17 6 0 -0.031265 0.077565 -0.012845 18 1 0 0.888544 0.132960 -0.566931 19 1 0 -1.232245 0.139779 -1.774473 20 1 0 -3.389471 0.013817 -0.546253 21 1 0 -3.354931 -0.119472 1.935506 22 1 0 -1.238759 -0.126972 3.151165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401649 0.000000 3 N 2.473267 1.445472 0.000000 4 C 2.968367 2.537042 1.417224 0.000000 5 O 2.806203 2.967487 2.343912 1.205276 0.000000 6 C 4.451576 3.792258 2.393627 1.515922 2.408722 7 C 4.845783 3.792208 2.393647 2.415421 3.578751 8 C 3.798166 2.536921 1.417272 2.327555 3.490720 9 O 4.358656 2.967249 2.343937 3.490690 4.611003 10 H 5.532682 4.445850 3.121493 3.179805 4.296608 11 H 5.532755 4.445995 3.121662 3.179857 4.296578 12 H 4.981115 4.445906 3.121459 2.125101 2.715988 13 H 4.981180 4.446043 3.121614 2.125134 2.715890 14 C 1.389512 2.418683 3.744238 4.357631 4.123915 15 C 2.418790 2.809939 4.255411 5.196404 5.215663 16 C 2.774270 2.418692 3.744164 4.954731 5.293770 17 C 2.412859 1.401602 2.473097 3.798084 4.358799 18 H 3.392801 2.154184 2.698042 4.114375 4.904157 19 H 3.857696 3.391924 4.604276 5.897979 6.325696 20 H 3.400900 3.893226 5.338698 6.256892 6.205892 21 H 2.132931 3.391925 4.604400 4.982166 4.502371 22 H 1.075223 2.154184 2.698240 2.634770 2.065044 6 7 8 9 10 6 C 0.000000 7 C 1.519293 0.000000 8 C 2.415424 1.515928 0.000000 9 O 3.578734 2.408720 1.205251 0.000000 10 H 2.200486 1.090881 2.125147 2.716090 0.000000 11 H 2.200523 1.090886 2.125118 2.715809 1.754490 12 H 1.090881 2.200495 3.179826 4.296643 2.403841 13 H 1.090877 2.200486 3.179805 4.296475 2.976021 14 C 5.834792 6.137883 4.954616 5.293356 6.790436 15 C 6.569457 6.569296 5.196085 5.215008 7.155799 16 C 6.137788 5.834409 4.357166 4.123138 6.353154 17 C 4.845519 4.451119 2.967858 2.805502 4.980628 18 H 4.867559 4.143977 2.634108 2.064154 4.565015 19 H 6.977532 6.494467 4.981573 4.501435 6.940006 20 H 7.646514 7.646332 6.256545 6.205173 8.218492 21 H 6.495030 6.977772 5.897953 6.325346 7.646138 22 H 4.144658 4.868037 4.114607 4.904170 5.582259 11 12 13 14 15 11 H 0.000000 12 H 2.976060 0.000000 13 H 2.403880 1.754510 0.000000 14 C 6.790449 6.353606 6.353608 0.000000 15 C 7.155785 7.156019 7.156002 1.388286 0.000000 16 C 6.353160 6.790373 6.790382 2.389575 1.388262 17 C 4.980689 5.532437 5.532494 2.774245 2.418784 18 H 4.565119 5.581773 5.581866 3.849374 3.386274 19 H 6.939986 7.645933 7.645922 3.377367 2.148560 20 H 8.218447 8.218746 8.218698 2.152334 1.083287 21 H 7.646147 6.940658 6.940652 1.083527 2.148575 22 H 5.582345 4.565756 4.565835 2.136077 3.386303 16 17 18 19 20 16 C 0.000000 17 C 1.389550 0.000000 18 H 2.136070 1.075233 0.000000 19 H 1.083524 2.132969 2.440482 0.000000 20 H 2.152310 3.400903 4.279723 2.485561 0.000000 21 H 3.377360 3.857675 4.932848 4.282166 2.485576 22 H 3.849389 3.392763 4.291529 4.932860 4.279753 21 22 21 H 0.000000 22 H 2.440506 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144744 0.6200827 0.4504895 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3746453871 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= -0.000296 0.005363 0.000262 Rot= 0.999999 -0.000839 -0.000007 -0.000580 Ang= -0.12 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 Symmetry not 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. SCF Done: E(RB3LYP) = -591.888820733 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017531 0.000004556 0.000004951 2 6 0.000010722 -0.000037404 0.000014154 3 7 0.000002142 0.000004736 -0.000022958 4 6 -0.000008646 -0.000004935 0.000003325 5 8 0.000009374 0.000004566 -0.000009476 6 6 0.000001540 0.000003087 -0.000017419 7 6 -0.000006887 -0.000000758 0.000006220 8 6 -0.000003437 -0.000008454 0.000046671 9 8 0.000038518 0.000010278 -0.000001131 10 1 -0.000001041 0.000005195 -0.000000880 11 1 -0.000001440 -0.000001412 0.000003080 12 1 0.000002005 0.000001810 0.000001683 13 1 -0.000001264 -0.000003859 0.000001467 14 6 -0.000006524 0.000005373 -0.000014804 15 6 -0.000004839 -0.000002646 0.000006355 16 6 0.000001996 -0.000000556 0.000019591 17 6 -0.000026228 0.000025579 -0.000047342 18 1 -0.000023456 -0.000004536 0.000007389 19 1 0.000000798 0.000001465 -0.000002529 20 1 0.000000477 0.000001026 0.000002200 21 1 -0.000001220 -0.000003838 0.000000104 22 1 -0.000000119 0.000000730 -0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047342 RMS 0.000013621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125093 RMS 0.000021882 Search for a local minimum. Step number 5 out of a maximum of 129 on scan point 61 out of 61 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= -6.21D-07 DEPred=-5.54D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.30D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00031 0.00275 0.00652 0.01652 0.01788 Eigenvalues --- 0.01923 0.02122 0.02185 0.02279 0.02322 Eigenvalues --- 0.02650 0.02759 0.02836 0.03541 0.03566 Eigenvalues --- 0.04711 0.04759 0.05036 0.07294 0.08528 Eigenvalues --- 0.08923 0.10185 0.12819 0.13928 0.14479 Eigenvalues --- 0.15340 0.15935 0.18050 0.19763 0.21022 Eigenvalues --- 0.21630 0.22552 0.23399 0.24424 0.24745 Eigenvalues --- 0.26753 0.28828 0.30563 0.31121 0.34452 Eigenvalues --- 0.34523 0.34651 0.34741 0.34985 0.35582 Eigenvalues --- 0.35647 0.35718 0.35899 0.36352 0.39095 Eigenvalues --- 0.41144 0.42904 0.47093 0.47699 0.48694 Eigenvalues --- 0.55066 0.85848 0.91881 0.964071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.06407607D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88388 0.24288 -0.17689 0.05013 Iteration 1 RMS(Cart)= 0.00036038 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64873 -0.00000 0.00001 -0.00001 0.00000 2.64874 R2 2.62580 0.00001 -0.00000 0.00002 0.00001 2.62581 R3 2.03188 -0.00000 -0.00000 -0.00001 -0.00001 2.03186 R4 2.73155 0.00003 0.00002 0.00000 0.00002 2.73157 R5 2.64864 0.00004 -0.00001 0.00005 0.00004 2.64869 R6 2.67816 0.00000 0.00002 0.00003 0.00005 2.67821 R7 2.67826 0.00003 -0.00002 -0.00001 -0.00003 2.67823 R8 2.27764 -0.00001 -0.00001 -0.00000 -0.00001 2.27763 R9 2.86468 -0.00001 0.00001 -0.00004 -0.00003 2.86465 R10 2.87105 -0.00003 -0.00004 -0.00003 -0.00007 2.87098 R11 2.06147 0.00000 0.00001 0.00000 0.00001 2.06148 R12 2.06146 0.00000 -0.00001 0.00001 0.00000 2.06146 R13 2.86469 -0.00001 -0.00002 -0.00001 -0.00003 2.86466 R14 2.06147 0.00000 -0.00001 0.00000 -0.00000 2.06146 R15 2.06148 0.00000 0.00001 -0.00000 0.00001 2.06149 R16 2.27759 0.00001 0.00001 0.00001 0.00002 2.27761 R17 2.62348 -0.00002 -0.00000 -0.00003 -0.00003 2.62345 R18 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R19 2.62344 -0.00000 -0.00002 0.00002 -0.00000 2.62343 R20 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R21 2.62587 -0.00000 0.00001 -0.00003 -0.00002 2.62585 R22 2.04756 0.00000 0.00000 0.00000 0.00001 2.04757 R23 2.03190 -0.00002 -0.00000 -0.00002 -0.00002 2.03187 A1 2.09649 0.00002 0.00003 0.00001 0.00004 2.09653 A2 2.09927 -0.00001 0.00002 0.00000 0.00002 2.09928 A3 2.08743 -0.00001 -0.00004 -0.00001 -0.00006 2.08737 A4 2.10497 -0.00009 -0.00002 -0.00008 -0.00009 2.10488 A5 2.07343 -0.00003 -0.00004 -0.00002 -0.00006 2.07337 A6 2.10479 0.00011 0.00005 0.00009 0.00015 2.10494 A7 2.17829 -0.00010 -0.00003 -0.00008 -0.00010 2.17819 A8 2.17804 0.00013 0.00006 0.00011 0.00017 2.17821 A9 1.92686 -0.00003 -0.00005 -0.00003 -0.00007 1.92679 A10 2.20807 -0.00001 -0.00001 0.00004 0.00003 2.20810 A11 1.90832 0.00002 0.00002 0.00001 0.00003 1.90835 A12 2.16679 -0.00001 -0.00002 -0.00005 -0.00006 2.16673 A13 1.84065 -0.00000 -0.00001 0.00001 0.00000 1.84065 A14 1.88686 0.00000 -0.00006 0.00002 -0.00003 1.88682 A15 1.88691 -0.00000 0.00003 -0.00002 0.00002 1.88692 A16 1.98825 -0.00000 0.00007 -0.00010 -0.00004 1.98821 A17 1.98824 0.00000 -0.00002 0.00007 0.00005 1.98829 A18 1.86857 0.00000 -0.00001 0.00001 0.00000 1.86857 A19 1.84065 0.00000 0.00000 -0.00001 -0.00001 1.84064 A20 1.98824 -0.00000 0.00017 -0.00008 0.00009 1.98832 A21 1.98829 -0.00000 -0.00010 0.00003 -0.00008 1.98821 A22 1.88691 -0.00000 0.00002 -0.00002 0.00000 1.88692 A23 1.88687 -0.00000 -0.00003 0.00000 -0.00003 1.88684 A24 1.86852 0.00000 -0.00006 0.00008 0.00001 1.86854 A25 1.90830 0.00001 0.00004 0.00002 0.00005 1.90834 A26 2.20807 0.00004 0.00002 0.00001 0.00003 2.20811 A27 2.16682 -0.00005 -0.00006 -0.00002 -0.00008 2.16674 A28 2.11348 0.00000 -0.00001 0.00001 0.00000 2.11349 A29 2.07117 -0.00000 0.00001 -0.00002 -0.00002 2.07116 A30 2.09853 -0.00000 -0.00000 0.00001 0.00001 2.09854 A31 2.07300 -0.00001 -0.00001 -0.00002 -0.00003 2.07298 A32 2.10509 0.00000 0.00001 0.00000 0.00001 2.10511 A33 2.10509 0.00000 -0.00000 0.00002 0.00001 2.10510 A34 2.11346 0.00001 0.00000 0.00003 0.00003 2.11349 A35 2.09854 -0.00001 -0.00001 0.00001 -0.00001 2.09854 A36 2.07118 -0.00001 0.00001 -0.00004 -0.00003 2.07116 A37 2.09651 -0.00000 0.00002 -0.00001 0.00001 2.09652 A38 2.09932 0.00001 -0.00002 0.00000 -0.00002 2.09931 A39 2.08735 -0.00001 -0.00001 0.00001 0.00001 2.08736 D1 -3.14139 -0.00001 -0.00010 -0.00003 -0.00012 -3.14151 D2 -0.00012 0.00000 -0.00005 0.00007 0.00001 -0.00011 D3 0.00022 -0.00001 -0.00001 -0.00008 -0.00009 0.00012 D4 3.14148 0.00000 0.00004 0.00001 0.00004 3.14153 D5 0.00005 -0.00000 0.00004 -0.00005 -0.00000 0.00005 D6 -3.14150 -0.00000 0.00003 -0.00007 -0.00004 -3.14154 D7 -3.14155 -0.00000 -0.00004 0.00001 -0.00003 -3.14159 D8 0.00008 -0.00000 -0.00006 -0.00001 -0.00007 0.00001 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14119 0.00000 0.00067 0.00007 0.00074 -3.14125 D11 -3.14126 -0.00001 -0.00005 -0.00009 -0.00014 -3.14140 D12 -0.00007 -0.00000 0.00062 -0.00003 0.00060 0.00053 D13 0.00014 -0.00000 0.00002 -0.00006 -0.00003 0.00011 D14 -3.14159 -0.00000 0.00018 -0.00011 0.00007 -3.14152 D15 3.14141 0.00001 0.00007 0.00004 0.00011 3.14152 D16 -0.00032 0.00001 0.00022 -0.00002 0.00020 -0.00012 D17 0.00002 -0.00000 0.00023 -0.00006 0.00017 0.00019 D18 3.14157 0.00000 0.00021 0.00004 0.00026 -3.14136 D19 -3.14122 -0.00000 -0.00036 -0.00012 -0.00048 3.14149 D20 0.00032 -0.00000 -0.00038 -0.00002 -0.00039 -0.00007 D21 3.14159 -0.00000 0.00012 -0.00003 0.00009 -3.14150 D22 -0.00013 0.00000 0.00020 -0.00002 0.00017 0.00004 D23 -0.00035 0.00000 0.00071 0.00003 0.00074 0.00039 D24 3.14111 0.00000 0.00079 0.00003 0.00082 -3.14125 D25 -0.00016 0.00000 -0.00010 -0.00000 -0.00011 -0.00027 D26 2.13282 -0.00000 -0.00006 -0.00011 -0.00017 2.13265 D27 -2.13316 -0.00000 -0.00009 -0.00009 -0.00017 -2.13333 D28 3.14138 0.00000 -0.00012 0.00010 -0.00002 3.14136 D29 -1.00882 0.00000 -0.00008 -0.00001 -0.00008 -1.00891 D30 1.00838 0.00000 -0.00011 0.00002 -0.00009 1.00829 D31 -0.00004 0.00000 0.00050 0.00002 0.00052 0.00048 D32 2.06631 -0.00000 0.00063 -0.00005 0.00057 2.06688 D33 -2.06637 -0.00000 0.00060 0.00001 0.00060 -2.06577 D34 -2.06634 0.00000 0.00054 0.00004 0.00058 -2.06576 D35 0.00001 -0.00000 0.00066 -0.00003 0.00063 0.00065 D36 2.15052 -0.00000 0.00063 0.00003 0.00066 2.15118 D37 2.06631 0.00000 0.00052 0.00005 0.00057 2.06688 D38 -2.15052 -0.00000 0.00065 -0.00003 0.00062 -2.14990 D39 -0.00002 -0.00000 0.00062 0.00003 0.00065 0.00063 D40 0.00024 -0.00000 -0.00075 -0.00003 -0.00078 -0.00054 D41 -3.14123 -0.00000 -0.00082 -0.00004 -0.00086 3.14110 D42 -2.13276 0.00000 -0.00096 0.00008 -0.00088 -2.13364 D43 1.00896 -0.00000 -0.00104 0.00008 -0.00096 1.00800 D44 2.13326 -0.00000 -0.00089 0.00000 -0.00089 2.13238 D45 -1.00820 -0.00000 -0.00096 -0.00000 -0.00096 -1.00917 D46 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 D47 3.14157 -0.00000 -0.00001 0.00004 0.00002 -3.14159 D48 3.14155 -0.00000 0.00001 0.00004 0.00005 -3.14159 D49 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00000 D50 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 D51 3.14157 0.00000 -0.00006 0.00004 -0.00002 3.14155 D52 -3.14155 -0.00000 -0.00001 -0.00002 -0.00004 -3.14159 D53 -0.00001 -0.00000 -0.00005 0.00002 -0.00003 -0.00004 D54 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00006 D55 -3.14155 -0.00000 -0.00014 0.00008 -0.00006 3.14158 D56 3.14154 0.00000 0.00005 -0.00002 0.00003 3.14158 D57 0.00009 -0.00000 -0.00010 0.00004 -0.00006 0.00003 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002315 0.001800 NO RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-5.229815D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227183 -0.068614 2.077505 2 6 0 -0.009831 0.002238 1.386375 3 7 0 1.245002 -0.002277 2.103871 4 6 0 1.370393 -0.075301 3.513671 5 8 0 0.469333 -0.143445 4.311243 6 6 0 2.839012 -0.055059 3.888789 7 6 0 3.592026 0.036776 2.572476 8 6 0 2.523981 0.066087 1.497108 9 8 0 2.754697 0.136887 0.316255 10 1 0 4.199168 0.937509 2.472087 11 1 0 4.246581 -0.813783 2.377153 12 1 0 3.007227 0.792557 4.554586 13 1 0 3.055589 -0.958749 4.460151 14 6 0 -2.427638 -0.063669 1.377756 15 6 0 -2.449242 0.010758 -0.008348 16 6 0 -1.243385 0.080857 -0.692645 17 6 0 -0.031364 0.077314 -0.013072 18 1 0 0.888365 0.132512 -0.567284 19 1 0 -1.232562 0.139664 -1.774522 20 1 0 -3.389661 0.014067 -0.546035 21 1 0 -3.354791 -0.119294 1.935724 22 1 0 -1.238516 -0.127034 3.151073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401651 0.000000 3 N 2.473216 1.445485 0.000000 4 C 2.968167 2.537009 1.417248 0.000000 5 O 2.805950 2.967436 2.343946 1.205269 0.000000 6 C 4.451391 3.792264 2.393656 1.515905 2.408663 7 C 4.845707 3.792282 2.393666 2.415380 3.578687 8 C 3.798189 2.537034 1.417259 2.327506 3.490679 9 O 4.358854 2.967475 2.343953 3.490672 4.611009 10 H 5.532926 4.446254 3.121839 3.180040 4.296816 11 H 5.532374 4.445737 3.121330 3.179542 4.296238 12 H 4.980740 4.445762 3.121410 2.125067 2.715920 13 H 4.981113 4.446167 3.121718 2.125134 2.715808 14 C 1.389520 2.418720 3.744235 4.357442 4.123609 15 C 2.418783 2.809991 4.255476 5.196309 5.215432 16 C 2.774228 2.418711 3.744260 4.954726 5.293639 17 C 2.412839 1.401625 2.473235 3.798174 4.358800 18 H 3.392773 2.154185 2.698227 4.114575 4.904260 19 H 3.857658 3.391936 4.604389 5.898013 6.325594 20 H 3.400898 3.893276 5.338761 6.256781 6.205626 21 H 2.132929 3.391948 4.604352 4.981888 4.501955 22 H 1.075215 2.154190 2.698158 2.634494 2.064707 6 7 8 9 10 6 C 0.000000 7 C 1.519257 0.000000 8 C 2.415380 1.515914 0.000000 9 O 3.578680 2.408667 1.205262 0.000000 10 H 2.200514 1.090880 2.125138 2.715714 0.000000 11 H 2.200444 1.090892 2.125089 2.716026 1.754504 12 H 1.090887 2.200444 3.179537 4.296176 2.403859 13 H 1.090879 2.200489 3.180020 4.296840 2.975898 14 C 5.834635 6.137898 4.954757 5.293733 6.790764 15 C 6.569448 6.569494 5.196384 5.215578 7.156310 16 C 6.137914 5.834737 4.357555 4.123794 6.353799 17 C 4.845731 4.451478 2.968259 2.806090 4.981300 18 H 4.867936 4.144519 2.634647 2.064911 4.565875 19 H 6.977731 6.494892 4.982027 4.502176 6.940744 20 H 7.646490 7.646540 6.256860 6.205785 8.219010 21 H 6.494751 6.977684 5.898026 6.325674 7.646359 22 H 4.144351 4.867827 4.114521 4.904243 5.582355 11 12 13 14 15 11 H 0.000000 12 H 2.976162 0.000000 13 H 2.403822 1.754517 0.000000 14 C 6.790189 6.353198 6.353590 0.000000 15 C 7.155734 7.155741 7.156158 1.388269 0.000000 16 C 6.353249 6.790262 6.790676 2.389541 1.388260 17 C 4.980768 5.532460 5.532851 2.774240 2.418798 18 H 4.565392 5.582006 5.582367 3.849356 3.386274 19 H 6.940207 7.645893 7.646300 3.377337 2.148557 20 H 8.218428 8.218428 8.218852 2.152325 1.083285 21 H 7.645786 6.940114 6.940490 1.083529 2.148569 22 H 5.581834 4.565286 4.565608 2.136042 3.386264 16 17 18 19 20 16 C 0.000000 17 C 1.389542 0.000000 18 H 2.136057 1.075221 0.000000 19 H 1.083528 2.132948 2.440452 0.000000 20 H 2.152314 3.400912 4.279718 2.485565 0.000000 21 H 3.377339 3.857671 4.932832 4.282154 2.485584 22 H 3.849339 3.392755 4.291522 4.932813 4.279712 21 22 21 H 0.000000 22 H 2.440441 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144912 0.6200555 0.4504765 Standard basis: 6-311+G(2d,p) (5D, 7F) 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.3696121957 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 off. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122274/Gau-1320783.chk" B after Tr= 0.000110 0.000329 -0.000079 Rot= 1.000000 -0.000054 0.000006 -0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.888820778 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005756 0.000005410 -0.000000820 2 6 -0.000001991 -0.000019852 0.000009780 3 7 -0.000003726 0.000018603 0.000000033 4 6 -0.000005467 -0.000008684 0.000002077 5 8 0.000003822 -0.000002391 -0.000001258 6 6 0.000003511 0.000001471 -0.000003822 7 6 -0.000000302 -0.000001519 0.000001018 8 6 0.000004711 -0.000000218 0.000002074 9 8 -0.000000422 0.000000289 -0.000000857 10 1 -0.000002059 0.000001942 0.000001055 11 1 -0.000000310 0.000000330 0.000000490 12 1 0.000001078 -0.000000338 0.000001007 13 1 -0.000001723 -0.000001213 0.000001092 14 6 -0.000002961 0.000000112 -0.000005697 15 6 -0.000002480 -0.000000807 0.000003003 16 6 0.000005721 0.000000568 0.000003951 17 6 -0.000002103 0.000004848 -0.000012434 18 1 -0.000001766 0.000002021 0.000001086 19 1 0.000000379 0.000001604 -0.000000793 20 1 0.000000268 0.000000199 0.000000408 21 1 -0.000000628 -0.000001567 -0.000000666 22 1 0.000000692 -0.000000806 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019852 RMS 0.000004656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008347 RMS 0.000001645 Search for a local minimum. Step number 6 out of a maximum of 129 on scan point 61 out of 61 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= -4.49D-08 DEPred=-5.23D-08 R= 8.58D-01 Trust test= 8.58D-01 RLast= 3.32D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00031 0.00303 0.00624 0.01664 0.01788 Eigenvalues --- 0.01923 0.02104 0.02185 0.02281 0.02323 Eigenvalues --- 0.02647 0.02759 0.02837 0.03544 0.03571 Eigenvalues --- 0.04707 0.04744 0.05035 0.07292 0.08526 Eigenvalues --- 0.08913 0.10183 0.12822 0.13922 0.14486 Eigenvalues --- 0.15358 0.15935 0.18048 0.19693 0.21032 Eigenvalues --- 0.21619 0.22566 0.23362 0.24403 0.24771 Eigenvalues --- 0.26643 0.28831 0.30622 0.31061 0.34456 Eigenvalues --- 0.34520 0.34650 0.34734 0.34961 0.35580 Eigenvalues --- 0.35647 0.35705 0.35905 0.36345 0.39115 Eigenvalues --- 0.41068 0.42877 0.47124 0.47640 0.48712 Eigenvalues --- 0.54704 0.90172 0.92198 0.961751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.14023234D-09. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.12131 -0.03777 -0.13058 0.04704 0.00000 Iteration 1 RMS(Cart)= 0.00026782 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64874 -0.00000 0.00001 -0.00002 -0.00001 2.64872 R2 2.62581 0.00000 0.00000 0.00001 0.00001 2.62583 R3 2.03186 -0.00000 -0.00000 0.00000 -0.00000 2.03186 R4 2.73157 0.00000 0.00000 -0.00000 -0.00000 2.73157 R5 2.64869 0.00001 0.00002 0.00001 0.00003 2.64871 R6 2.67821 0.00000 0.00002 -0.00001 0.00000 2.67821 R7 2.67823 0.00000 0.00002 -0.00001 0.00001 2.67824 R8 2.27763 -0.00000 -0.00000 -0.00000 -0.00000 2.27762 R9 2.86465 0.00000 -0.00000 0.00001 0.00000 2.86465 R10 2.87098 -0.00000 -0.00000 -0.00001 -0.00001 2.87097 R11 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R12 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R13 2.86466 -0.00000 0.00000 -0.00000 -0.00000 2.86466 R14 2.06146 0.00000 0.00000 0.00000 0.00000 2.06147 R15 2.06149 -0.00000 -0.00000 -0.00000 -0.00000 2.06148 R16 2.27761 0.00000 -0.00001 0.00001 0.00000 2.27762 R17 2.62345 -0.00000 -0.00001 -0.00001 -0.00001 2.62343 R18 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R19 2.62343 0.00000 0.00001 -0.00000 0.00001 2.62344 R20 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R21 2.62585 -0.00000 -0.00001 -0.00000 -0.00002 2.62584 R22 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R23 2.03187 -0.00000 -0.00000 -0.00000 -0.00001 2.03187 A1 2.09653 0.00000 0.00000 0.00000 0.00001 2.09653 A2 2.09928 -0.00000 -0.00001 0.00000 -0.00001 2.09928 A3 2.08737 0.00000 0.00001 -0.00001 0.00000 2.08737 A4 2.10488 0.00000 0.00000 0.00000 0.00001 2.10489 A5 2.07337 -0.00000 -0.00001 0.00000 -0.00001 2.07336 A6 2.10494 0.00000 0.00001 -0.00001 -0.00000 2.10494 A7 2.17819 0.00000 -0.00001 0.00002 0.00001 2.17820 A8 2.17821 0.00000 0.00001 -0.00002 -0.00001 2.17820 A9 1.92679 -0.00000 -0.00001 0.00000 -0.00001 1.92678 A10 2.20810 0.00000 0.00001 0.00000 0.00001 2.20811 A11 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A12 2.16673 -0.00000 -0.00001 0.00000 -0.00001 2.16673 A13 1.84065 0.00000 -0.00000 0.00000 0.00001 1.84066 A14 1.88682 0.00000 0.00001 -0.00000 0.00001 1.88683 A15 1.88692 -0.00000 -0.00001 -0.00000 -0.00002 1.88691 A16 1.98821 -0.00000 -0.00003 0.00002 -0.00001 1.98821 A17 1.98829 0.00000 0.00001 -0.00000 0.00001 1.98830 A18 1.86857 -0.00000 0.00001 -0.00002 -0.00000 1.86856 A19 1.84064 0.00000 -0.00000 -0.00001 -0.00000 1.84064 A20 1.98832 -0.00000 -0.00005 0.00003 -0.00002 1.98830 A21 1.98821 -0.00000 0.00003 -0.00002 0.00001 1.98822 A22 1.88692 -0.00000 0.00001 -0.00002 -0.00001 1.88690 A23 1.88684 0.00000 0.00000 0.00001 0.00001 1.88685 A24 1.86854 0.00000 0.00002 0.00000 0.00002 1.86856 A25 1.90834 0.00000 -0.00001 0.00001 0.00000 1.90835 A26 2.20811 -0.00000 0.00000 -0.00001 -0.00001 2.20809 A27 2.16674 0.00000 0.00001 0.00001 0.00001 2.16675 A28 2.11349 0.00000 0.00001 -0.00001 -0.00000 2.11348 A29 2.07116 0.00000 -0.00001 0.00001 0.00000 2.07116 A30 2.09854 -0.00000 0.00000 -0.00000 -0.00000 2.09854 A31 2.07298 -0.00000 -0.00001 0.00001 -0.00000 2.07297 A32 2.10511 -0.00000 0.00001 -0.00001 -0.00000 2.10511 A33 2.10510 0.00000 0.00000 0.00000 0.00000 2.10511 A34 2.11349 0.00000 0.00001 -0.00000 0.00001 2.11350 A35 2.09854 -0.00000 -0.00000 -0.00000 -0.00000 2.09853 A36 2.07116 -0.00000 -0.00001 0.00001 -0.00000 2.07116 A37 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A38 2.09931 0.00000 0.00001 -0.00001 0.00000 2.09931 A39 2.08736 0.00000 -0.00001 0.00001 -0.00000 2.08736 D1 -3.14151 -0.00000 -0.00006 -0.00007 -0.00014 3.14154 D2 -0.00011 0.00000 0.00011 0.00005 0.00015 0.00005 D3 0.00012 -0.00000 -0.00010 -0.00005 -0.00015 -0.00002 D4 3.14153 0.00000 0.00007 0.00007 0.00014 -3.14152 D5 0.00005 -0.00000 -0.00007 0.00000 -0.00007 -0.00002 D6 -3.14154 -0.00000 -0.00004 -0.00001 -0.00005 -3.14159 D7 -3.14159 -0.00000 -0.00004 -0.00002 -0.00006 3.14154 D8 0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D9 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D10 -3.14125 0.00000 -0.00064 0.00006 -0.00058 3.14136 D11 -3.14140 0.00000 -0.00017 -0.00012 -0.00030 3.14149 D12 0.00053 -0.00000 -0.00081 -0.00006 -0.00087 -0.00034 D13 0.00011 -0.00000 -0.00008 -0.00007 -0.00015 -0.00004 D14 -3.14152 -0.00000 -0.00009 -0.00002 -0.00010 3.14156 D15 3.14152 0.00000 0.00009 0.00005 0.00014 -3.14153 D16 -0.00012 0.00000 0.00008 0.00010 0.00019 0.00007 D17 0.00019 -0.00000 -0.00038 0.00015 -0.00023 -0.00004 D18 -3.14136 -0.00000 -0.00029 0.00010 -0.00018 -3.14155 D19 3.14149 0.00000 0.00018 0.00009 0.00027 -3.14142 D20 -0.00007 0.00000 0.00027 0.00005 0.00032 0.00025 D21 -3.14150 0.00000 0.00025 -0.00010 0.00015 -3.14135 D22 0.00004 0.00000 0.00022 -0.00007 0.00015 0.00019 D23 0.00039 -0.00000 -0.00031 -0.00005 -0.00036 0.00003 D24 -3.14125 -0.00000 -0.00034 -0.00002 -0.00036 3.14158 D25 -0.00027 -0.00000 -0.00012 -0.00004 -0.00016 -0.00043 D26 2.13265 -0.00000 -0.00015 -0.00001 -0.00016 2.13250 D27 -2.13333 -0.00000 -0.00013 -0.00003 -0.00016 -2.13350 D28 3.14136 -0.00000 -0.00004 -0.00008 -0.00011 3.14125 D29 -1.00891 -0.00000 -0.00006 -0.00005 -0.00011 -1.00902 D30 1.00829 -0.00000 -0.00004 -0.00007 -0.00012 1.00818 D31 0.00048 0.00000 -0.00006 0.00001 -0.00005 0.00043 D32 2.06688 0.00000 -0.00008 -0.00000 -0.00008 2.06680 D33 -2.06577 0.00000 -0.00007 0.00001 -0.00006 -2.06583 D34 -2.06576 -0.00000 -0.00006 -0.00001 -0.00006 -2.06582 D35 0.00065 -0.00000 -0.00008 -0.00002 -0.00009 0.00055 D36 2.15118 -0.00000 -0.00007 -0.00001 -0.00008 2.15110 D37 2.06688 -0.00000 -0.00006 0.00000 -0.00006 2.06682 D38 -2.14990 -0.00000 -0.00008 -0.00001 -0.00009 -2.14999 D39 0.00063 -0.00000 -0.00008 0.00000 -0.00007 0.00056 D40 -0.00054 0.00000 0.00022 0.00002 0.00024 -0.00030 D41 3.14110 0.00000 0.00025 -0.00000 0.00025 3.14134 D42 -2.13364 0.00000 0.00028 0.00001 0.00028 -2.13335 D43 1.00800 0.00000 0.00031 -0.00002 0.00028 1.00829 D44 2.13238 -0.00000 0.00025 0.00001 0.00026 2.13263 D45 -1.00917 0.00000 0.00028 -0.00002 0.00026 -1.00891 D46 0.00001 -0.00000 0.00001 -0.00003 -0.00003 -0.00001 D47 -3.14159 0.00000 0.00003 -0.00001 0.00001 -3.14158 D48 -3.14159 -0.00000 -0.00002 -0.00002 -0.00004 3.14156 D49 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D50 -0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 D51 3.14155 0.00000 0.00004 0.00001 0.00005 -3.14159 D52 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D53 -0.00004 0.00000 0.00002 -0.00000 0.00001 -0.00003 D54 -0.00006 0.00000 0.00001 0.00004 0.00006 0.00000 D55 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D56 3.14158 0.00000 -0.00000 0.00004 0.00004 -3.14157 D57 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-4.420563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4017 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0752 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4455 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4016 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4172 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4173 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2053 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5159 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5193 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5159 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0909 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2053 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3883 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0835 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3883 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3895 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0752 -DE/DX = 0.0 ! ! A1 A(2,1,14) 120.1223 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2801 -DE/DX = 0.0 ! ! A3 A(14,1,22) 119.5977 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6007 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.7953 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.6041 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.801 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.8023 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.3967 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.5148 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.3405 -DE/DX = 0.0 ! ! A12 A(5,4,6) 124.1447 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4616 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.1071 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.1127 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.9163 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.9206 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0609 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4611 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.9226 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.9161 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.1123 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.1079 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0593 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.3401 -DE/DX = 0.0 ! ! A26 A(3,8,9) 126.5151 -DE/DX = 0.0 ! ! A27 A(7,8,9) 124.1448 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.0938 -DE/DX = 0.0 ! ! A29 A(1,14,21) 118.6686 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.2376 -DE/DX = 0.0 ! ! A31 A(14,15,16) 118.7728 -DE/DX = 0.0 ! ! A32 A(14,15,20) 120.6137 -DE/DX = 0.0 ! ! A33 A(16,15,20) 120.6134 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.0941 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.2373 -DE/DX = 0.0 ! ! A36 A(17,16,19) 118.6686 -DE/DX = 0.0 ! ! A37 A(2,17,16) 120.1218 -DE/DX = 0.0 ! ! A38 A(2,17,18) 120.2814 -DE/DX = 0.0 ! ! A39 A(16,17,18) 119.5968 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0047 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) -0.0061 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 0.0071 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) -180.0037 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.0026 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) -179.9971 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 180.0003 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0196 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 180.0111 -DE/DX = 0.0 ! ! D12 D(17,2,3,8) 0.0306 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) 0.0064 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) 180.004 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) -180.0044 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) -0.0068 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0111 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -179.9869 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -180.006 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) -0.004 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.9949 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0025 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0222 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 180.0196 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) -0.0155 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.192 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.231 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 179.9865 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.8061 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.771 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.0274 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.4236 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.3599 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.3593 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.037 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 123.2535 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.4234 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -123.1804 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.0361 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.031 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.9716 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.2483 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.7542 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.1763 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.8211 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0006 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) -179.9998 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 180.0003 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) -0.0002 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.0003 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) -180.0027 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 180.0002 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) -0.0022 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) -0.0033 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 179.9991 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) -180.0009 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -591.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.888818 -0.889221 -0.890062 -0.891000 -0.891874 R1 1.401642 1.400601 1.399005 1.397498 1.396228 R2 1.389546 1.389695 1.389826 1.389896 1.389812 R3 1.075176 1.075628 1.076350 1.077105 1.077898 R4 1.445261 1.443728 1.441025 1.438493 1.436317 R5 1.401637 1.401051 1.399809 1.398471 1.397054 R6 1.417200 1.415982 1.414004 1.411944 1.410263 R7 1.417152 1.417068 1.415873 1.414414 1.412342 R8 1.205320 1.205260 1.205153 1.205089 1.204933 R9 1.515881 1.516326 1.516974 1.517561 1.518140 R10 1.519202 1.520321 1.521979 1.523541 1.524932 R11 1.090838 1.091283 1.091339 1.091288 1.091197 R12 1.090936 1.090514 1.090475 1.090523 1.090611 R13 1.515867 1.516015 1.516422 1.516926 1.517559 R14 1.090933 1.090232 1.090110 1.090193 1.090342 R15 1.090834 1.091554 1.091684 1.091604 1.091460 R16 1.205326 1.204946 1.204655 1.204423 1.204396 R17 1.388262 1.388391 1.388725 1.389072 1.389514 R18 1.083562 1.083491 1.083433 1.083382 1.083331 R19 1.388257 1.388690 1.389252 1.389744 1.390067 R20 1.083248 1.083280 1.083278 1.083274 1.083279 R21 1.389538 1.389258 1.389012 1.388873 1.388904 R22 1.083564 1.083487 1.083425 1.083372 1.083318 R23 1.075188 1.075710 1.076622 1.077523 1.078366 A1 120.116276 120.048069 119.920783 119.805476 119.710808 A2 120.285193 120.306287 120.345997 120.357228 120.334691 A3 119.598528 119.645643 119.733211 119.837130 119.953895 A4 120.610944 120.700630 120.765895 120.722402 120.581577 A5 118.797239 118.937192 119.205047 119.480854 119.740960 A6 120.591817 120.288168 119.909459 119.689482 119.601554 A7 124.815096 124.833652 124.818484 124.738576 124.580672 A8 124.796576 124.344779 123.816667 123.529153 123.440111 A9 110.388328 110.507126 110.794426 111.151746 111.526269 A10 126.523751 126.368705 126.136758 125.935016 125.746589 A11 109.346706 109.237040 109.063244 108.891611 108.718982 A12 124.129534 124.391249 124.794265 125.167390 125.529754 A13 105.457603 105.445184 105.449450 105.465029 105.477163 A14 108.121791 107.986438 108.011353 108.079655 108.162945 A15 108.086191 108.309635 108.373223 108.387504 108.377690 A16 113.958054 113.529041 113.433101 113.435793 113.474621 A17 113.896864 114.241815 114.252948 114.168842 114.060207 A18 107.057260 107.072477 107.073469 107.066682 107.059879 A19 105.457923 105.374612 105.329826 105.346024 105.378843 A20 113.896569 114.262304 114.287093 114.204318 114.084708 A21 113.957407 113.512912 113.405626 113.410613 113.460106 A22 108.085345 108.301160 108.367344 108.370777 108.357631 A23 108.119999 108.040300 108.100384 108.178209 108.252986 A24 107.060268 107.094980 107.106698 107.096956 107.081302 A25 109.348504 109.185670 108.996334 108.830473 108.688728 A26 126.517882 126.304772 126.008486 125.760461 125.567904 A27 124.133591 124.509557 124.995168 125.409047 125.743340 A28 121.104192 121.038048 120.942055 120.842563 120.738746 A29 118.655272 118.731741 118.840986 118.949575 119.064247 A30 120.240534 120.229366 120.215535 120.206513 120.196081 A31 118.761229 118.868145 119.029647 119.183997 119.329519 A32 120.619504 120.567467 120.486712 120.410625 120.335076 A33 120.619267 120.563675 120.482466 120.404351 120.334697 A34 121.102625 121.001177 120.857626 120.733835 120.627337 A35 120.241687 120.235496 120.235276 120.228614 120.222420 A36 118.655686 118.762996 118.906444 119.036874 119.149700 A37 120.118434 120.088260 120.012688 119.923491 119.831663 A38 120.280722 120.304077 120.289338 120.241260 120.178453 A39 119.600841 119.603901 119.691914 119.828818 119.983284 D1 180.005466 -178.486461 -178.104489 -178.218097 -178.472585 D2 0.013930 -1.605866 -2.083900 -1.995149 -1.653276 D3 0.025478 1.520549 1.860701 1.633321 1.244137 D4 -179.966058 178.401144 177.881290 177.856270 178.063445 D5 -0.022461 0.775676 1.004199 0.938185 0.741780 D6 179.995000 -179.557996 -179.428940 -179.483483 -179.607535 D7 179.957665 -179.231288 -178.961205 -178.914013 -178.976032 D8 -0.024874 0.435040 0.605655 0.664319 0.674653 D9 0.000034 6.000039 12.000039 17.999999 24.000165 D10 179.990760 -166.942329 -158.532985 -152.481735 -147.615728 D11 179.991417 -170.838425 -163.992663 -158.215122 -152.823554 D12 -0.017857 16.219208 25.474314 31.303144 35.560554 D13 0.006657 1.509296 1.970368 1.922049 1.646455 D14 -179.972755 -179.199059 -178.927854 -179.001930 -179.288200 D15 -179.984880 178.403101 178.025672 178.184489 178.497167 D16 0.035707 -2.305254 -2.872550 -2.739491 -2.437488 D17 -0.067320 4.496869 6.072534 6.115622 5.366954 D18 179.899488 -176.114541 -174.768122 -174.739775 -175.386259 D19 179.940805 178.278942 177.667222 177.615908 177.851430 D20 -0.092387 -2.332468 -3.173435 -3.239489 -2.901782 D21 179.897899 178.532903 177.577915 177.213922 177.258426 D22 -0.048519 -1.478663 -2.384093 -2.737729 -2.683788 D23 -0.110224 4.714209 5.882792 5.591994 4.673101 D24 179.943358 -175.297357 -174.079216 -174.359658 -175.269113 D25 0.252620 -0.947161 -0.776572 -0.397863 -0.036731 D26 122.514883 120.731402 120.804679 121.231032 121.688506 D27 -121.918510 -123.638656 -123.518120 -123.056406 -122.568215 D28 -179.779603 178.456234 178.396689 178.754892 179.212098 D29 -57.517340 -59.865203 -60.022061 -59.616213 -59.062666 D30 58.049267 55.764739 55.655141 56.096349 56.680613 D31 -0.303841 3.572328 4.064984 3.532475 2.661784 D32 118.042855 122.333105 122.891415 122.327490 121.395436 D33 -118.726742 -114.455207 -113.948993 -114.589223 -115.598905 D34 -118.729091 -114.443485 -113.931719 -114.558845 -115.560061 D35 -0.382395 4.317291 4.894712 4.236170 3.173591 D36 122.848007 127.528979 128.054304 127.319457 126.179249 D37 118.043847 122.378996 122.959180 122.407232 121.471397 D38 -123.609457 -118.860228 -118.214389 -118.797754 -119.794951 D39 -0.379055 4.351460 4.945203 4.285533 3.210708 D40 0.263187 -5.110276 -6.104694 -5.570710 -4.454086 D41 -179.788837 174.901035 173.857791 174.381154 175.488002 D42 -121.907324 -127.781230 -128.815120 -128.194266 -126.947752 D43 58.040652 52.230081 51.147364 51.757597 52.994335 D44 122.523909 116.538621 115.424879 116.014388 117.246786 D45 -57.528114 -63.450068 -64.612637 -64.033748 -62.811126 D46 0.009842 0.175143 0.213682 0.208082 0.183531 D47 -179.989122 179.869767 179.821263 179.840960 179.878558 D48 179.992106 -179.486217 -179.347252 -179.364966 -179.463207 D49 -0.006858 0.208406 0.260329 0.267912 0.231820 D50 0.011161 -0.274122 -0.330952 -0.284545 -0.192297 D51 -180.005601 179.513933 179.371562 179.413438 179.537452 D52 -179.989876 -179.968758 -179.938550 -179.917446 -179.887325 D53 -0.006637 -0.180702 -0.236036 -0.219463 -0.157576 D54 -0.019430 -0.578291 -0.770667 -0.786166 -0.724582 D55 179.960122 -179.874907 -179.877835 -179.866025 -179.791769 D56 179.997071 179.630593 179.522930 179.512299 179.542800 D57 -0.023376 0.333977 0.415762 0.432440 0.475613 6 7 8 9 10 Eigenvalues -- -0.892602 -0.893140 -0.893473 -0.893609 -0.893585 R1 1.395077 1.394059 1.393121 1.392265 1.391494 R2 1.389708 1.389579 1.389478 1.389417 1.389424 R3 1.078695 1.079476 1.080224 1.080900 1.081482 R4 1.434493 1.433089 1.432089 1.431550 1.431386 R5 1.395704 1.394429 1.393285 1.392288 1.391460 R6 1.408883 1.407560 1.406549 1.405599 1.404914 R7 1.410334 1.408567 1.406987 1.405729 1.404686 R8 1.204752 1.204614 1.204442 1.204304 1.204146 R9 1.518616 1.519105 1.519515 1.519960 1.520314 R10 1.526228 1.527356 1.528382 1.529215 1.529970 R11 1.091100 1.091012 1.090947 1.090899 1.090871 R12 1.090698 1.090769 1.090823 1.090852 1.090873 R13 1.518182 1.518796 1.519370 1.519905 1.520382 R14 1.090492 1.090638 1.090752 1.090845 1.090894 R15 1.091296 1.091145 1.091013 1.090914 1.090838 R16 1.204386 1.204358 1.204333 1.204276 1.204206 R17 1.389916 1.390282 1.390584 1.390812 1.390959 R18 1.083288 1.083249 1.083211 1.083183 1.083156 R19 1.390333 1.390530 1.390698 1.390835 1.390940 R20 1.083279 1.083280 1.083283 1.083282 1.083287 R21 1.388989 1.389127 1.389265 1.389384 1.389474 R22 1.083275 1.083239 1.083206 1.083182 1.083155 R23 1.079113 1.079783 1.080391 1.080933 1.081434 A1 119.641651 119.594009 119.565546 119.552121 119.547724 A2 120.278756 120.195328 120.100559 120.004109 119.920492 A3 120.078155 120.208022 120.329959 120.438875 120.526781 A4 120.386816 120.169334 119.968045 119.802766 119.699992 A5 119.968522 120.162311 120.319527 120.440896 120.528240 A6 119.601429 119.649491 119.707403 119.756121 119.771039 A7 124.371962 124.136968 123.900863 123.688357 123.520092 A8 123.465891 123.534153 123.598330 123.628236 123.612872 A9 111.878610 112.193703 112.461785 112.681734 112.860221 A10 125.575736 125.425496 125.287524 125.175277 125.082143 A11 108.558067 108.416968 108.291786 108.188467 108.099322 A12 125.863275 126.156129 126.420265 126.636214 126.818527 A13 105.483710 105.482237 105.478537 105.471100 105.466612 A14 108.251481 108.331957 108.402556 108.454537 108.499667 A15 108.362765 108.345332 108.336081 108.332026 108.335411 A16 113.524359 113.574733 113.612395 113.639777 113.652327 A17 113.941911 113.835808 113.746782 113.680750 113.629972 A18 107.056772 107.057612 107.057402 107.059959 107.058650 A19 105.413073 105.440259 105.456997 105.466914 105.470219 A20 113.961105 113.849896 113.752937 113.682731 113.623272 A21 113.512626 113.566824 113.608629 113.639581 113.657404 A22 108.341759 108.326986 108.325342 108.328217 108.338698 A23 108.322595 108.382450 108.430008 108.463782 108.488522 A24 107.071993 107.062743 107.060596 107.057277 107.063914 A25 108.552011 108.419847 108.299233 108.190638 108.098247 A26 125.423035 125.311319 125.226237 125.160239 125.106949 A27 126.024925 126.268807 126.474509 126.649112 126.794795 A28 120.635193 120.533241 120.435982 120.347715 120.271906 A29 119.173543 119.278153 119.376031 119.463980 119.536188 A30 120.190758 120.188416 120.187963 120.188297 120.191820 A31 119.457895 119.572267 119.672792 119.758057 119.831507 A32 120.269642 120.212168 120.162683 120.120447 120.085268 A33 120.272094 120.215414 120.164487 120.121495 120.083219 A34 120.539408 120.464497 120.397905 120.338938 120.281399 A35 120.213935 120.206201 120.198614 120.192095 120.188941 A36 119.246309 119.329113 119.403393 119.468931 119.529645 A37 119.745440 119.668251 119.606257 119.561133 119.537544 A38 120.122716 120.074412 120.030265 119.989911 119.942632 A39 120.125237 120.250876 120.357408 120.443623 120.515587 D1 -178.806365 -179.161012 -179.489491 -179.764879 -179.967880 D2 -1.207152 -0.746328 -0.307308 0.065072 0.343477 D3 0.757733 0.249058 -0.208779 -0.566062 -0.777168 D4 178.356946 178.663741 178.973404 179.263888 179.534189 D5 0.487779 0.219742 -0.040938 -0.267791 -0.433632 D6 -179.770736 -179.938410 179.902446 179.765282 179.672912 D7 -179.077205 -179.190252 -179.319971 -179.463058 -179.619339 D8 0.664279 0.651597 0.623413 0.570015 0.487205 D9 30.000142 36.000115 42.000120 48.000133 54.000132 D10 -143.382177 -139.440385 -135.555043 -131.494693 -127.017920 D11 -147.607864 -142.422710 -137.187095 -131.830992 -126.308843 D12 39.009817 42.136789 45.257742 48.674183 52.673104 D13 1.278798 0.898572 0.540814 0.242005 0.015382 D14 -179.654967 179.976303 179.647852 179.405730 179.270516 D15 178.896943 179.321510 179.725128 -179.927966 -179.673041 D16 -2.036822 -1.600759 -1.167834 -0.764241 -0.417907 D17 4.167087 2.804605 1.422488 0.219314 -0.684800 D18 -176.426106 -177.605596 -178.802228 -179.850972 179.344783 D19 178.220595 178.700717 179.219042 179.763424 -179.764709 D20 -2.372598 -1.709484 -1.005674 -0.306862 0.264874 D21 177.649057 178.235767 178.959181 179.678709 -179.728141 D22 -2.291653 -1.707740 -0.990933 -0.283190 0.304709 D23 3.532423 2.310764 1.154862 0.134281 -0.649221 D24 -176.408286 -177.632743 -178.795251 -179.827619 179.383629 D25 0.245160 0.401453 0.434143 0.345577 0.224737 D26 122.079553 122.337257 122.450028 122.417438 122.333092 D27 -122.141969 -121.849961 -121.704986 -121.709175 -121.769325 D28 179.649823 179.987464 -179.793806 -179.726018 -179.745022 D29 -58.515784 -58.076732 -57.777922 -57.654158 -57.636668 D30 57.262693 57.736050 58.067064 58.219229 58.260916 D31 1.744363 0.905116 0.224670 -0.260330 -0.580021 D32 120.412099 119.510667 118.785318 118.271404 117.933803 D33 -116.651954 -117.611663 -118.384202 -118.934133 -119.296169 D34 -116.617048 -117.581439 -118.366668 -118.925643 -119.304652 D35 2.050688 1.024112 0.193980 -0.393909 -0.790828 D36 124.986635 123.901782 123.024460 122.400555 121.979200 D37 120.473647 119.552806 118.809099 118.277690 117.931147 D38 -120.858617 -121.841643 -122.630253 -123.190576 -123.555029 D39 2.077330 1.036028 0.200227 -0.396112 -0.785001 D40 -3.184259 -1.924627 -0.811834 0.091876 0.749205 D41 176.756000 178.018195 179.137488 -179.946948 -179.284354 D42 -125.542680 -124.159087 -122.940320 -121.960820 -121.240731 D43 54.397580 55.783735 57.009002 58.000356 58.725710 D44 118.634425 120.005088 121.202088 122.166084 122.859637 D45 -61.425316 -60.052090 -58.848590 -57.872741 -57.173923 D46 0.160360 0.151732 0.152500 0.161859 0.165706 D47 179.939937 -179.989380 -179.917921 -179.851190 -179.806309 D48 -179.578494 -179.688674 -179.790423 -179.871455 -179.941540 D49 0.201082 0.170213 0.139156 0.115496 0.086445 D50 -0.088801 0.002163 0.084011 0.149039 0.197196 D51 179.694869 179.842996 179.975552 -179.920635 -179.848832 D52 -179.868372 -179.856720 -179.845567 -179.837912 -179.830789 D53 -0.084703 -0.015886 0.045974 0.092414 0.123183 D54 -0.630135 -0.525416 -0.428541 -0.349235 -0.286678 D55 -179.696346 -179.601495 -179.532607 -179.509094 -179.537459 D56 179.584119 179.632363 179.679059 179.719936 179.759047 D57 0.517908 0.556284 0.574993 0.560078 0.508266 11 12 13 14 15 Eigenvalues -- -0.893451 -0.893257 -0.893041 -0.892842 -0.892701 R1 1.390782 1.390234 1.389784 1.389482 1.389329 R2 1.389482 1.389578 1.389698 1.389764 1.389813 R3 1.081936 1.082292 1.082507 1.082688 1.082767 R4 1.431723 1.432209 1.432958 1.433510 1.434012 R5 1.390766 1.390240 1.389848 1.389562 1.389364 R6 1.404043 1.403515 1.402841 1.402391 1.402026 R7 1.403960 1.403252 1.402874 1.402329 1.402136 R8 1.204070 1.203971 1.203943 1.203914 1.203924 R9 1.520775 1.521046 1.521382 1.521622 1.521736 R10 1.530519 1.531019 1.531362 1.531627 1.531803 R11 1.090853 1.090859 1.090861 1.090852 1.090840 R12 1.090858 1.090848 1.090810 1.090818 1.090818 R13 1.520785 1.521146 1.521386 1.521645 1.521746 R14 1.090926 1.090910 1.090894 1.090883 1.090854 R15 1.090804 1.090789 1.090784 1.090790 1.090802 R16 1.204097 1.204035 1.203939 1.203930 1.203873 R17 1.391040 1.391044 1.391034 1.391027 1.391000 R18 1.083139 1.083121 1.083107 1.083105 1.083098 R19 1.391023 1.391057 1.391075 1.391094 1.391044 R20 1.083280 1.083296 1.083294 1.083294 1.083313 R21 1.389528 1.389592 1.389639 1.389685 1.389767 R22 1.083142 1.083117 1.083115 1.083108 1.083089 R23 1.081863 1.082232 1.082483 1.082678 1.082791 A1 119.550481 119.553196 119.561655 119.564027 119.567897 A2 119.851059 119.792447 119.753912 119.716298 119.703926 A3 120.594292 120.651202 120.682444 120.718625 120.727827 A4 119.645413 119.632509 119.636091 119.641928 119.662788 A5 120.588067 120.624033 120.641908 120.659795 120.661130 A6 119.763734 119.738934 119.717144 119.694787 119.674909 A7 123.421801 123.352542 123.346853 123.323238 123.335890 A8 123.540853 123.472191 123.381807 123.336583 123.297884 A9 113.009800 113.130339 113.221206 113.303891 113.354225 A10 125.034759 124.988463 124.982059 124.957951 124.961324 A11 108.026675 107.965037 107.922534 107.883486 107.862768 A12 126.938510 127.046401 127.095287 127.158478 127.175888 A13 105.461453 105.460856 105.459553 105.458585 105.460020 A14 108.512409 108.517666 108.499597 108.494605 108.481496 A15 108.343897 108.367840 108.393408 108.411665 108.436058 A16 113.652523 113.641126 113.623689 113.619876 113.606313 A17 113.609206 113.597762 113.603490 113.599724 113.604594 A18 107.064982 107.062033 107.068262 107.064788 107.061921 A19 105.471626 105.469843 105.466150 105.463077 105.461084 A20 113.599246 113.585110 113.586023 113.588176 113.584608 A21 113.661849 113.651174 113.640586 113.630748 113.628321 A22 108.351082 108.380004 108.405121 108.422923 108.441851 A23 108.498943 108.495208 108.485277 108.481162 108.469737 A24 107.061531 107.065328 107.064852 107.063131 107.064266 A25 108.017991 107.957179 107.913841 107.879010 107.857884 A26 125.063942 125.031287 125.003245 124.979422 124.962962 A27 126.918064 127.011533 127.082913 127.141567 127.179152 A28 120.211093 120.166412 120.134219 120.109714 120.097349 A29 119.600971 119.643363 119.679139 119.705016 119.713255 A30 120.187762 120.189961 120.186382 120.185109 120.189341 A31 119.886710 119.933883 119.962387 119.990307 120.007417 A32 120.056390 120.034945 120.021795 120.006541 119.997913 A33 120.056877 120.031136 120.015784 120.003124 119.994658 A34 120.232666 120.184563 120.152452 120.122764 120.100557 A35 120.183019 120.184173 120.181367 120.181502 120.186676 A36 119.584307 119.631255 119.666175 119.695730 119.712764 A37 119.528455 119.535039 119.544739 119.551818 119.565171 A38 119.902451 119.844604 119.803735 119.756569 119.712928 A39 120.566054 120.618386 120.650415 120.691065 120.721743 D1 179.904679 179.810494 179.772697 179.770497 179.853370 D2 0.513232 0.586203 0.576725 0.452139 0.248639 D3 -0.833469 -0.831359 -0.736771 -0.599516 -0.360073 D4 179.775084 179.944349 -179.932743 -179.917874 -179.964803 D5 -0.535661 -0.561669 -0.532817 -0.405035 -0.219924 D6 179.615834 179.624900 179.652456 179.740393 179.865496 D7 -179.791914 -179.914186 179.981483 179.968768 179.995752 D8 0.359582 0.272383 0.166756 0.114196 0.081171 D9 60.000143 66.000158 72.000152 78.000089 84.000133 D10 -122.043513 -116.606551 -110.750972 -104.338869 -97.344490 D11 -120.603340 -114.768612 -108.796363 -102.674909 -96.391201 D12 57.353004 62.624679 68.452513 74.986133 82.264175 D13 -0.120484 -0.200897 -0.223553 -0.188462 -0.103320 D14 179.248963 179.291665 179.395537 179.544212 179.752931 D15 -179.511213 -179.424367 -179.418877 -179.506462 -179.708003 D16 -0.141767 0.068195 0.200213 0.226212 0.148249 D17 -1.214475 -1.481944 -1.505257 -1.256214 -0.715968 D18 178.866451 178.626409 178.613504 178.843295 179.333012 D19 -179.363936 -179.117622 -179.005667 -179.128641 -179.491820 D20 0.716990 0.990731 1.113094 0.970868 0.557160 D21 -179.292297 -179.009947 -178.893446 -179.051552 -179.460710 D22 0.728169 0.999177 1.099710 0.938561 0.526959 D23 -1.145382 -1.377531 -1.394041 -1.179451 -0.684325 D24 178.875085 178.631594 178.599115 178.810661 179.303344 D25 0.009522 -0.186905 -0.359916 -0.349053 -0.192805 D26 122.122012 121.914581 121.710508 121.713635 121.847637 D27 -121.961638 -122.156980 -122.349662 -122.343551 -122.206902 D28 -179.907575 179.924316 179.762076 179.753278 179.857574 D29 -57.795085 -57.974199 -58.167500 -58.184033 -58.101985 D30 58.121265 57.954241 57.772330 57.758780 57.843476 D31 -0.646816 -0.584238 -0.424428 -0.315127 -0.192125 D32 117.869795 117.958783 118.147427 118.277704 118.420596 D33 -119.379116 -119.304869 -119.124613 -119.002815 -118.863183 D34 -119.383804 -119.320946 -119.128481 -119.010324 -118.864687 D35 -0.867193 -0.777925 -0.556626 -0.417493 -0.251966 D36 121.883896 121.958423 122.171334 122.301988 122.464255 D37 117.859919 117.945075 118.138480 118.267406 118.423877 D38 -123.623470 -123.511904 -123.289665 -123.139763 -122.963402 D39 -0.872381 -0.775557 -0.561705 -0.420282 -0.247181 D40 1.075936 1.166979 1.071583 0.877372 0.514808 D41 -178.945017 -178.842378 -178.921390 -179.112465 -179.472508 D42 -120.893028 -120.799713 -120.907508 -121.112034 -121.479368 D43 59.086018 59.190930 59.099519 58.898129 58.533316 D44 123.198019 123.273413 123.158066 122.948267 122.575581 D45 -56.822934 -56.735944 -56.834907 -57.041570 -57.411735 D46 0.168093 0.155808 0.140037 0.097866 0.047891 D47 -179.777193 -179.775343 -179.793417 -179.841278 -179.913827 D48 -179.984297 179.968212 179.953818 179.951734 179.962062 D49 0.070417 0.037061 0.020364 0.012590 0.000344 D50 0.228607 0.232992 0.216059 0.167849 0.098503 D51 -179.805761 -179.802891 -179.811416 -179.853348 -179.922477 D52 -179.826107 -179.835854 -179.850483 -179.893005 -179.939778 D53 0.139525 0.128263 0.122042 0.085798 0.039242 D54 -0.251930 -0.210467 -0.174603 -0.122932 -0.071009 D55 -179.617106 -179.699019 -179.790399 -179.853054 -179.925779 D56 179.782232 179.825217 179.852730 179.898161 179.949871 D57 0.417056 0.336665 0.236934 0.168039 0.095101 16 17 18 19 20 Eigenvalues -- -0.892652 -0.892703 -0.892842 -0.893041 -0.893259 R1 1.389269 1.389399 1.389612 1.389937 1.390387 R2 1.389799 1.389758 1.389683 1.389598 1.389517 R3 1.082821 1.082779 1.082689 1.082502 1.082234 R4 1.434197 1.433997 1.433526 1.432858 1.432226 R5 1.389279 1.389313 1.389446 1.389741 1.390172 R6 1.401990 1.402058 1.402454 1.402990 1.403555 R7 1.401854 1.402124 1.402228 1.402722 1.403316 R8 1.203875 1.203914 1.203877 1.203899 1.203945 R9 1.521869 1.521692 1.521657 1.521369 1.521065 R10 1.531842 1.531838 1.531635 1.531354 1.531000 R11 1.090817 1.090828 1.090823 1.090830 1.090832 R12 1.090838 1.090839 1.090845 1.090857 1.090873 R13 1.521833 1.521760 1.521618 1.521375 1.521080 R14 1.090831 1.090805 1.090776 1.090785 1.090801 R15 1.090819 1.090848 1.090887 1.090902 1.090901 R16 1.203939 1.203867 1.203976 1.203994 1.204029 R17 1.391045 1.391054 1.391101 1.391131 1.391138 R18 1.083103 1.083108 1.083106 1.083116 1.083129 R19 1.391048 1.391016 1.390997 1.390999 1.390989 R20 1.083292 1.083298 1.083301 1.083291 1.083288 R21 1.389799 1.389801 1.389788 1.389708 1.389626 R22 1.083108 1.083102 1.083101 1.083110 1.083122 R23 1.082806 1.082787 1.082675 1.082506 1.082249 A1 119.568467 119.562482 119.553880 119.543472 119.536876 A2 119.703424 119.722417 119.752957 119.795055 119.844170 A3 120.728109 120.714827 120.692048 120.659297 120.615592 A4 119.661310 119.686417 119.699009 119.723874 119.741051 A5 120.668438 120.660569 120.658348 120.644516 120.618933 A6 119.670252 119.651688 119.638582 119.625197 119.633786 A7 123.301815 123.322423 123.301647 123.329857 123.370695 A8 123.321625 123.312701 123.358245 123.395127 123.459878 A9 113.376531 113.354221 113.303737 113.223320 113.119672 A10 124.952497 124.963447 124.971820 124.990948 125.013068 A11 107.851398 107.862196 107.878366 107.911207 107.962631 A12 127.196105 127.174334 127.149753 127.097750 127.024208 A13 105.456686 105.462518 105.461575 105.468860 105.470008 A14 108.458339 108.439117 108.403115 108.383504 108.369753 A15 108.452111 108.480882 108.496127 108.504940 108.504371 A16 113.617735 113.592079 113.596219 113.596750 113.609239 A17 113.599777 113.615891 113.626480 113.630050 113.631556 A18 107.064937 107.060246 107.065164 107.063822 107.061664 A19 105.462129 105.458246 105.458125 105.458182 105.460142 A20 113.606999 113.609137 113.637215 113.643852 113.646306 A21 113.606434 113.598894 113.580445 113.581449 113.594083 A22 108.448978 108.474479 108.492448 108.495715 108.492238 A23 108.460732 108.445064 108.417384 108.407594 108.392162 A24 107.064468 107.064702 107.063931 107.062119 107.062237 A25 107.853234 107.859373 107.886022 107.921374 107.970948 A26 124.961044 124.953936 124.970175 124.985051 125.009022 A27 127.185722 127.186690 127.143802 127.093575 127.020030 A28 120.092387 120.103011 120.119028 120.148453 120.184499 A29 119.724892 119.711469 119.695079 119.671694 119.636507 A30 120.182720 120.185466 120.185750 120.179615 120.178739 A31 120.010160 120.006899 119.992405 119.965785 119.931220 A32 119.994384 119.994545 120.002541 120.012475 120.029424 A33 119.995456 119.998547 120.005023 120.021699 120.039322 A34 120.098191 120.095141 120.110944 120.135339 120.169983 A35 120.179909 120.189077 120.187224 120.186266 120.187836 A36 119.721899 119.715782 119.701827 119.678388 119.642171 A37 119.562355 119.571416 119.563901 119.559945 119.555703 A38 119.710384 119.695352 119.720245 119.753960 119.800023 A39 120.727260 120.733090 120.715314 120.685046 120.642479 D1 180.002584 -179.830336 -179.701606 -179.629983 -179.653207 D2 0.010508 -0.250638 -0.437303 -0.554641 -0.564508 D3 0.002173 0.358807 0.679699 0.903042 1.009658 D4 -179.989903 179.938505 179.944002 179.978384 -179.901643 D5 -0.003037 0.222546 0.390882 0.510673 0.553673 D6 -180.012752 -179.862274 -179.746337 -179.666326 -179.629994 D7 179.997378 -179.968515 -179.994081 179.972943 179.885587 D8 -0.012337 -0.053335 -0.131300 -0.204056 -0.298081 D9 90.000160 95.999982 101.999951 107.999905 113.999935 D10 -89.933203 -82.732991 -75.658403 -69.206511 -63.256683 D11 -90.007685 -83.583994 -77.271918 -71.084937 -65.097812 D12 90.058953 97.683032 105.069728 111.708646 117.645569 D13 -0.005848 0.105572 0.177921 0.207368 0.173485 D14 -179.993561 -179.758330 -179.556621 -179.422731 -179.342218 D15 -179.997923 179.685415 179.442666 179.283617 179.263157 D16 0.014364 -0.178487 -0.291876 -0.346482 -0.252547 D17 0.026961 0.685018 1.270961 1.552315 1.544543 D18 -179.977592 -179.366565 -178.813905 -178.553655 -178.559859 D19 179.966299 179.531709 179.141476 179.014503 179.056118 D20 -0.038254 -0.519875 -0.943390 -1.091468 -1.048284 D21 179.951595 179.480343 179.059079 178.866262 178.891958 D22 -0.039118 -0.519563 -0.932416 -1.127174 -1.105028 D23 0.012270 0.633524 1.189949 1.405981 1.382942 D24 -179.978442 -179.366382 -178.801546 -178.587455 -178.614045 D25 0.047288 0.184818 0.296219 0.314756 0.271234 D26 122.086949 122.187174 122.283700 122.296510 122.261049 D27 -121.967812 -121.868039 -121.776797 -121.771348 -121.816999 D28 -179.957396 -179.868237 -179.791030 -179.794089 -179.835867 D29 -57.917736 -57.865880 -57.803548 -57.812336 -57.846052 D30 58.027504 58.078906 58.135955 58.119807 58.075900 D31 -0.039251 0.171690 0.372303 0.474832 0.505172 D32 118.595262 118.836076 119.074180 119.184430 119.213149 D33 -118.687836 -118.451027 -118.206270 -118.092360 -118.051395 D34 -118.687634 -118.442750 -118.199770 -118.078267 -118.038752 D35 -0.053121 0.221636 0.502106 0.631331 0.669225 D36 122.663781 122.934533 123.221656 123.354542 123.404681 D37 118.591566 118.850433 119.074971 119.195010 119.226237 D38 -122.773921 -122.485181 -122.223152 -122.095392 -122.065786 D39 -0.057019 0.227715 0.496398 0.627819 0.669670 D40 0.018502 -0.472582 -0.920518 -1.111152 -1.118781 D41 -179.991052 179.527321 179.070739 178.882106 178.878127 D42 -122.006543 -122.511599 -123.002299 -123.202569 -123.212350 D43 57.983903 57.488304 56.988958 56.790689 56.784559 D44 122.049167 121.538589 121.053996 120.859354 120.859521 D45 -57.960387 -58.461507 -58.954747 -59.147388 -59.143571 D46 -0.009004 -0.051398 -0.088511 -0.123492 -0.155426 D47 179.996459 179.913078 179.847618 179.803232 179.777449 D48 -179.999245 -179.966172 -179.950613 -179.945587 -179.970756 D49 0.006219 -0.001696 -0.014484 -0.018864 -0.037881 D50 0.013699 -0.094759 -0.172930 -0.226774 -0.239274 D51 -179.996515 179.910923 179.853044 179.804949 179.797084 D52 180.008235 179.940767 179.890942 179.846510 179.827858 D53 -0.001979 -0.053551 -0.083084 -0.121768 -0.135784 D54 -0.006292 0.067902 0.128555 0.185063 0.230113 D55 179.981293 179.930361 179.860398 179.811644 179.741651 D56 180.003875 -179.937753 -179.897293 -179.846498 -179.806046 D57 -0.008540 -0.075294 -0.165450 -0.219918 -0.294508 21 22 23 24 25 Eigenvalues -- -0.893455 -0.893587 -0.893608 -0.893471 -0.893140 R1 1.390916 1.391506 1.392241 1.393077 1.394068 R2 1.389460 1.389441 1.389428 1.389407 1.389378 R3 1.081882 1.081442 1.080910 1.080338 1.079693 R4 1.431709 1.431482 1.431608 1.432111 1.433067 R5 1.390722 1.391430 1.392311 1.393311 1.394376 R6 1.404163 1.404819 1.405609 1.406484 1.407506 R7 1.403959 1.404698 1.405673 1.407002 1.408585 R8 1.204042 1.204180 1.204314 1.204476 1.204640 R9 1.520758 1.520397 1.519915 1.519442 1.518961 R10 1.530523 1.529920 1.529221 1.528371 1.527365 R11 1.090843 1.090868 1.090866 1.090829 1.090771 R12 1.090869 1.090856 1.090879 1.090941 1.091019 R13 1.520726 1.520339 1.519935 1.519467 1.518957 R14 1.090814 1.090835 1.090908 1.091017 1.091142 R15 1.090905 1.090907 1.090858 1.090760 1.090638 R16 1.204116 1.204215 1.204284 1.204308 1.204315 R17 1.391084 1.390952 1.390786 1.390579 1.390327 R18 1.083139 1.083158 1.083184 1.083205 1.083231 R19 1.390957 1.390922 1.390849 1.390705 1.390496 R20 1.083293 1.083293 1.083284 1.083281 1.083282 R21 1.389553 1.389474 1.389388 1.389330 1.389324 R22 1.083131 1.083146 1.083180 1.083218 1.083254 R23 1.081897 1.081443 1.080910 1.080275 1.079594 A1 119.534239 119.538703 119.556580 119.596184 119.654748 A2 119.893098 119.938761 119.990114 120.047288 120.105693 A3 120.568263 120.517499 120.448452 120.352614 120.237065 A4 119.755173 119.761482 119.762824 119.743194 119.734435 A5 120.580357 120.525461 120.441869 120.320798 120.164094 A6 119.660623 119.712208 119.794941 119.929440 120.080238 A7 123.431302 123.535779 123.668536 123.830606 123.969708 A8 123.538106 123.599423 123.647123 123.662991 123.689419 A9 113.000144 112.857852 112.681889 112.464707 112.199887 A10 125.049680 125.102320 125.166705 125.259683 125.359578 A11 108.024560 108.100683 108.191576 108.302706 108.438321 A12 126.925711 126.796995 126.641668 126.437248 126.200981 A13 105.468395 105.464648 105.467379 105.467677 105.459077 A14 108.350277 108.327133 108.322734 108.336773 108.357364 A15 108.501460 108.495622 108.466571 108.413474 108.345864 A16 113.617040 113.627769 113.669153 113.744948 113.839513 A17 113.644746 113.661011 113.650120 113.614047 113.571581 A18 107.062423 107.065166 107.062287 107.057522 107.055854 A19 105.464614 105.469752 105.468843 105.468045 105.465067 A20 113.650491 113.655985 113.647139 113.616934 113.569787 A21 113.610358 113.631528 113.676998 113.750584 113.846101 A22 108.493378 108.494811 108.472297 108.425377 108.368536 A23 108.364032 108.331724 108.318207 108.316628 108.317389 A24 107.061861 107.058137 107.054936 107.056088 107.061008 A25 108.030746 108.101702 108.188510 108.285910 108.394094 A26 125.050349 125.102880 125.171742 125.257396 125.372140 A27 126.918904 126.795412 126.639726 126.456656 126.233704 A28 120.229483 120.282839 120.343401 120.409177 120.479995 A29 119.587338 119.528920 119.465813 119.396684 119.317774 A30 120.182994 120.188167 120.190777 120.194127 120.202113 A31 119.885942 119.828622 119.758488 119.672223 119.572229 A32 120.054704 120.084810 120.119920 120.163827 120.215806 A33 120.059331 120.086563 120.121590 120.163928 120.211898 A34 120.215592 120.273686 120.343512 120.425446 120.516784 A35 120.190949 120.192526 120.191491 120.188792 120.189051 A36 119.593445 119.533768 119.464964 119.385687 119.294035 A37 119.552012 119.549104 119.555045 119.574529 119.608720 A38 119.857535 119.925830 119.996956 120.077583 120.160159 A39 120.587516 120.520862 120.442645 120.341709 120.224469 D1 -179.764397 -179.980383 179.708407 179.308030 178.889489 D2 -0.480318 -0.316294 -0.071018 0.240936 0.564122 D3 0.994276 0.831765 0.506145 0.025137 -0.537407 D4 -179.721645 -179.504145 -179.273280 -179.041958 -178.862773 D5 0.518521 0.415584 0.268605 0.077991 -0.133215 D6 -179.637875 -179.682775 -179.767609 -179.881813 179.991201 D7 179.754621 179.598642 179.467141 179.358657 179.292917 D8 -0.401775 -0.499718 -0.569073 -0.601147 -0.582668 D9 119.999902 125.999911 131.999920 137.999931 143.999917 D10 -57.851328 -52.972274 -48.611755 -44.527189 -40.656037 D11 -59.290814 -53.666933 -48.219215 -42.929284 -37.673294 D12 122.857957 127.360882 131.169110 134.543597 137.670752 D13 0.088103 -0.037868 -0.232469 -0.479670 -0.720471 D14 -179.292177 -179.295937 -179.394484 -179.578575 -179.784420 D15 179.372855 179.626387 179.988177 -179.545023 -179.040013 D16 -0.007424 0.368317 0.826162 1.356072 1.896038 D17 1.265671 0.686366 -0.260985 -1.494074 -2.928039 D18 -178.810425 -179.328246 179.816760 178.713853 177.437775 D19 179.320036 179.757324 -179.709106 -179.218141 -178.744742 D20 -0.756060 -0.257289 0.368639 0.989787 1.621072 D21 179.177305 179.714227 -179.589819 -178.844228 -178.050012 D22 -0.830837 -0.313822 0.358085 1.089020 1.864060 D23 1.125342 0.643955 -0.141561 -1.115715 -2.219592 D24 -178.882801 -179.384094 179.806344 178.817533 177.694479 D25 0.070973 -0.231332 -0.434470 -0.447470 -0.351941 D26 122.058699 121.754609 121.599528 121.683725 121.897182 D27 -122.030387 -122.346673 -122.522901 -122.465000 -122.278391 D28 179.993045 179.753739 179.644737 179.763569 -179.982235 D29 -58.019229 -58.260321 -58.321265 -58.105237 -57.733112 D30 57.891685 57.638397 57.556307 57.746038 58.091315 D31 0.557362 0.583478 0.342501 -0.190006 -0.902451 D32 119.271969 119.306236 119.032179 118.424964 117.614994 D33 -117.976686 -117.926074 -118.175061 -118.745872 -119.510352 D34 -117.966002 -117.915072 -118.175312 -118.767188 -119.551804 D35 0.748604 0.807686 0.514366 -0.152218 -1.034359 D36 123.499950 123.575376 123.307126 122.676946 121.840295 D37 119.281138 119.306700 119.025870 118.408560 117.584392 D38 -122.004256 -121.970542 -122.284452 -122.976469 -123.898163 D39 0.747090 0.797148 0.508308 -0.147305 -1.023509 D40 -1.006436 -0.748453 -0.141064 0.766745 1.870256 D41 179.001902 179.280203 179.912008 -179.165486 -178.042878 D42 -123.108108 -122.860314 -122.229868 -121.260770 -120.069529 D43 56.900230 57.168342 57.823203 58.806999 60.017337 D44 120.978604 121.247249 121.900607 122.894033 124.109127 D45 -59.013058 -58.724094 -58.046322 -57.038198 -55.804007 D46 -0.166831 -0.161256 -0.161175 -0.155020 -0.138014 D47 179.777689 179.812626 179.855134 179.899101 179.955830 D48 179.990503 179.937756 179.875303 179.804462 179.736467 D49 -0.064978 -0.088363 -0.108388 -0.141416 -0.169688 D50 -0.229431 -0.196927 -0.146101 -0.087027 -0.020891 D51 179.812711 179.855396 179.920365 -179.986800 -179.889148 D52 179.826052 179.829192 179.837589 179.858851 179.885268 D53 -0.131806 -0.118485 -0.095945 -0.040921 0.017011 D54 0.268172 0.295363 0.341223 0.402373 0.448535 D55 179.643835 179.548930 179.499433 179.498856 179.511873 D56 -179.773718 -179.756616 -179.724761 -179.697053 -179.682037 D57 -0.398056 -0.503049 -0.566552 -0.600570 -0.618699 26 27 28 29 30 Eigenvalues -- -0.892596 -0.891846 -0.890934 -0.889969 -0.889164 R1 1.395202 1.396478 1.397928 1.399499 1.400939 R2 1.389361 1.389369 1.389406 1.389471 1.389508 R3 1.078959 1.078124 1.077204 1.076258 1.075518 R4 1.434526 1.436463 1.438863 1.441628 1.444215 R5 1.395572 1.396915 1.398321 1.399830 1.401067 R6 1.408772 1.410366 1.412248 1.414399 1.416353 R7 1.410421 1.412375 1.414305 1.415904 1.416908 R8 1.204817 1.204958 1.205091 1.205168 1.205242 R9 1.518397 1.517806 1.517157 1.516547 1.516071 R10 1.526211 1.524838 1.523308 1.521555 1.520015 R11 1.090685 1.090570 1.090460 1.090395 1.090459 R12 1.091112 1.091248 1.091364 1.091449 1.091344 R13 1.518367 1.517759 1.517136 1.516590 1.516101 R14 1.091290 1.091455 1.091577 1.091615 1.091440 R15 1.090499 1.090336 1.090215 1.090180 1.090343 R16 1.204320 1.204363 1.204480 1.204724 1.205074 R17 1.390020 1.389652 1.389244 1.388788 1.388435 R18 1.083266 1.083312 1.083363 1.083431 1.083496 R19 1.390220 1.389882 1.389452 1.388986 1.388504 R20 1.083279 1.083274 1.083275 1.083277 1.083278 R21 1.389341 1.389333 1.389373 1.389387 1.389473 R22 1.083299 1.083349 1.083401 1.083453 1.083507 R23 1.078839 1.078031 1.077181 1.076311 1.075560 A1 119.729049 119.814579 119.909362 120.006124 120.087938 A2 120.169616 120.238818 120.296780 120.326367 120.304723 A3 120.100092 119.946140 119.793732 119.667463 119.607277 A4 119.745500 119.817754 119.972844 120.210390 120.470870 A5 119.969296 119.733298 119.462148 119.167872 118.912067 A6 120.242714 120.386056 120.492759 120.561447 120.591978 A7 124.111573 124.250816 124.379417 124.538398 124.705673 A8 123.714964 123.782071 123.953650 124.240142 124.609231 A9 111.884651 111.525637 111.146439 110.782927 110.508184 A10 125.483521 125.639933 125.830638 126.077807 126.358513 A11 108.594744 108.767197 108.952487 109.130651 109.273048 A12 125.919271 125.588753 125.211255 124.785769 124.365969 A13 105.448589 105.435114 105.417673 105.411455 105.428216 A14 108.377954 108.409285 108.419207 108.393428 108.313487 A15 108.267165 108.168939 108.081134 108.004837 107.979841 A16 113.949512 114.087893 114.208313 114.290196 114.246233 A17 113.519813 113.451170 113.405188 113.419952 113.541725 A18 107.059512 107.061794 107.072824 107.072933 107.073957 A19 105.450979 105.424455 105.399456 105.389738 105.418977 A20 113.513943 113.451190 113.408132 113.424792 113.552047 A21 113.961309 114.093732 114.210475 114.287378 114.237691 A22 108.304645 108.220713 108.145235 108.071529 108.028200 A23 108.322611 108.341834 108.346429 108.321172 108.263860 A24 107.067606 107.080715 107.093658 107.097494 107.082667 A25 108.518491 108.660749 108.824118 109.018442 109.222479 A26 125.517900 125.696321 125.915601 126.166177 126.404489 A27 125.963525 125.642863 125.260247 124.815381 124.372991 A28 120.561569 120.661154 120.777950 120.911557 121.033491 A29 119.224486 119.117828 118.992583 118.858015 118.731038 A30 120.213667 120.220548 120.228883 120.229871 120.235228 A31 119.456015 119.320125 119.165148 118.996136 118.844426 A32 120.275014 120.341631 120.419659 120.500775 120.578201 A33 120.268856 120.338103 120.415065 120.503017 120.577343 A34 120.616420 120.721094 120.832067 120.945767 121.046643 A35 120.193543 120.198298 120.207999 120.217431 120.230043 A36 119.189863 119.080409 118.959760 118.836692 118.723281 A37 119.661483 119.740955 119.843477 119.964415 120.072220 A38 120.238531 120.291318 120.324775 120.322873 120.301572 A39 120.092992 119.960831 119.825380 119.707751 119.623965 D1 178.493392 178.204637 178.094403 178.272177 178.869976 D2 0.858136 1.077111 1.169706 1.079821 0.680925 D3 -1.101370 -1.547712 -1.776143 -1.649932 -1.038969 D4 -178.736626 -178.675237 -178.700840 -178.842289 -179.228020 D5 -0.336921 -0.509250 -0.618014 -0.620704 -0.400161 D6 179.854791 179.739493 179.659506 179.650027 179.779125 D7 179.258127 179.243830 179.253187 179.301920 179.509421 D8 -0.550161 -0.507427 -0.469292 -0.427349 -0.311293 D9 149.999902 155.999905 161.999854 167.999820 173.999894 D10 -36.678223 -32.277445 -27.015730 -20.307539 -11.297903 D11 -32.371398 -26.891587 -21.107556 -14.847345 -7.841674 D12 140.950477 144.831062 149.876860 156.845296 166.860529 D13 -0.930463 -1.068442 -1.091609 -0.958674 -0.596242 D14 -179.969368 179.887151 179.827952 179.853906 179.950566 D15 -178.553837 -178.179389 -177.999984 -178.140916 -178.783033 D16 2.407258 2.776204 2.919577 2.671663 1.763775 D17 -4.412067 -5.743515 -6.596858 -6.522247 -4.555305 D18 176.132285 174.962617 174.231469 174.321228 175.998998 D19 -178.428418 -178.353129 -178.585553 -179.182352 -179.901448 D20 2.115934 2.353002 2.242774 1.661123 0.652855 D21 -177.343199 -176.894341 -176.762917 -177.125206 -178.277192 D22 2.556273 3.016360 3.173081 2.869296 1.794187 D23 -3.298965 -4.243807 -4.733653 -4.438854 -2.925625 D24 176.600507 175.666895 175.202345 175.555648 177.145754 D25 -0.071297 0.476702 1.120712 1.736575 1.834520 D26 122.313028 123.034034 123.816085 124.511451 124.523648 D27 -121.888980 -121.200691 -120.446778 -119.804882 -119.846122 D28 -179.523962 -178.817618 -178.057330 -177.433377 -177.624693 D29 -57.139637 -56.260286 -55.361957 -54.658501 -54.935564 D30 58.658356 59.504989 60.375181 61.025166 60.694665 D31 -1.782467 -2.846075 -3.745398 -4.171995 -3.410154 D32 116.617062 115.399623 114.368886 113.855399 114.652323 D33 -120.451721 -121.595494 -122.549368 -122.981587 -122.140659 D34 -120.511549 -121.682278 -122.649951 -123.086772 -122.212759 D35 -2.112020 -3.436581 -4.535668 -5.059379 -4.150282 D36 120.819197 119.568302 118.546078 118.103635 119.056735 D37 116.572982 115.343318 114.300852 113.785428 114.593659 D38 -125.027489 -126.410984 -127.584864 -128.187179 -127.343864 D39 -2.096272 -3.406101 -4.503118 -5.024165 -4.136846 D40 3.073849 4.324974 5.209425 5.328322 3.949799 D41 -176.825059 -175.585788 -174.727095 -174.666272 -176.119804 D42 -118.758129 -117.373808 -116.385073 -116.241744 -117.763257 D43 61.342963 62.715431 63.678407 63.763663 62.167139 D44 125.443734 126.846762 127.857608 128.048360 126.596777 D45 -54.455174 -53.063999 -52.078912 -51.946233 -53.472827 D46 -0.110562 -0.070275 -0.020803 0.026136 0.022717 D47 -179.987436 -179.934472 -179.891175 -179.877307 -179.914578 D48 179.695827 179.678240 179.698252 179.751705 179.840751 D49 -0.181047 -0.185958 -0.172120 -0.151738 -0.096545 D50 0.036538 0.078323 0.099524 0.096815 0.063507 D51 -179.810810 -179.758036 -179.747003 -179.781247 -179.869164 D52 179.913419 179.942525 179.969902 180.000256 -179.999197 D53 0.066072 0.106166 0.123374 0.122194 0.068132 D54 0.483619 0.492760 0.460877 0.375455 0.228157 D55 179.523943 179.540360 179.545946 179.567900 179.685064 D56 -179.667516 -179.669075 -179.690708 -179.744830 -179.838178 D57 -0.627192 -0.621475 -0.605640 -0.552384 -0.381271 31 32 33 34 35 Eigenvalues -- -0.888820 -0.889162 -0.889968 -0.890934 -0.891848 R1 1.401629 1.400960 1.399495 1.397911 1.396448 R2 1.389535 1.389510 1.389464 1.389418 1.389398 R3 1.075215 1.075518 1.076274 1.077210 1.078131 R4 1.445478 1.444239 1.441603 1.438867 1.436467 R5 1.401639 1.401062 1.399787 1.398326 1.396924 R6 1.417260 1.416334 1.414361 1.412225 1.410323 R7 1.417278 1.416894 1.415919 1.414306 1.412365 R8 1.205262 1.205250 1.205185 1.205094 1.204965 R9 1.515903 1.516064 1.516546 1.517180 1.517834 R10 1.519250 1.520021 1.521600 1.523318 1.524887 R11 1.090877 1.091332 1.091432 1.091359 1.091229 R12 1.090894 1.090463 1.090398 1.090462 1.090576 R13 1.515894 1.516071 1.516556 1.517143 1.517773 R14 1.090892 1.090355 1.090184 1.090212 1.090345 R15 1.090881 1.091428 1.091606 1.091575 1.091435 R16 1.205263 1.205089 1.204722 1.204476 1.204364 R17 1.388259 1.388431 1.388807 1.389231 1.389618 R18 1.083529 1.083493 1.083427 1.083363 1.083309 R19 1.388265 1.388501 1.388968 1.389465 1.389904 R20 1.083284 1.083283 1.083278 1.083275 1.083274 R21 1.389530 1.389479 1.389412 1.389365 1.389318 R22 1.083529 1.083504 1.083453 1.083400 1.083349 R23 1.075218 1.075557 1.076315 1.077183 1.078035 A1 120.122239 120.086567 120.006725 119.911330 119.816441 A2 120.279980 120.302238 120.324069 120.295834 120.236462 A3 119.597781 119.611128 119.669158 119.792709 119.946627 A4 120.602491 120.476167 120.209620 119.969437 119.817056 A5 118.796017 118.912041 119.170031 119.461381 119.733064 A6 120.601491 120.586269 120.559660 120.496297 120.386558 A7 124.801916 124.695006 124.532849 124.386126 124.256131 A8 124.802297 124.622149 124.245545 123.941997 123.772626 A9 110.395784 110.508588 110.784421 111.145086 111.526898 A10 126.515153 126.358413 126.078211 125.832487 125.640484 A11 109.340375 109.274029 109.131424 108.952983 108.768829 A12 124.144472 124.364982 124.784688 125.208918 125.586542 A13 105.461699 105.428038 105.410484 105.418349 105.434382 A14 108.114054 107.986428 108.008648 108.081184 108.177021 A15 108.105317 108.308340 108.395938 108.418087 108.402025 A16 113.925279 113.547398 113.417460 113.407069 113.457563 A17 113.911659 114.241304 114.284509 114.207202 114.076097 A18 107.061227 107.072184 107.076417 107.072386 107.067292 A19 105.462073 105.420624 105.390686 105.397697 105.424808 A20 113.913363 114.233884 114.282700 114.209623 114.081625 A21 113.923657 113.558931 113.423558 113.412743 113.460189 A22 108.106846 108.259160 108.324608 108.342130 108.331049 A23 108.112773 108.032235 108.073733 108.147589 108.231394 A24 107.060565 107.078673 107.097464 107.093371 107.083721 A25 109.340034 109.224366 109.018716 108.826270 108.663433 A26 126.514603 126.408072 126.165210 125.914533 125.693534 A27 124.145363 124.367523 124.816074 125.259161 125.642950 A28 121.093006 121.033991 120.908872 120.776449 120.659654 A29 118.668670 118.730713 118.857264 118.992070 119.113321 A30 120.238324 120.235043 120.233302 120.230871 120.226548 A31 118.773625 118.845466 118.997779 119.165220 119.319979 A32 120.613751 120.577797 120.502312 120.419935 120.344998 A33 120.612624 120.576698 120.499824 120.414722 120.334888 A34 121.093943 121.045361 120.945373 120.832648 120.722424 A35 120.237272 120.231176 120.219255 120.207517 120.197187 A36 118.668785 118.723429 118.835267 118.959657 119.080191 A37 120.121170 120.073037 119.963010 119.843212 119.739803 A38 120.281850 120.302766 120.328510 120.326717 120.292784 A39 119.596980 119.621946 119.703567 119.823722 119.960491 D1 179.994260 -178.886109 -178.267714 -178.077329 -178.185971 D2 0.002297 -0.712927 -1.084658 -1.165997 -1.068225 D3 -0.001266 1.019511 1.651980 1.792794 1.564453 D4 -179.993228 179.192694 178.835036 178.704125 178.682199 D5 -0.000423 0.410421 0.619072 0.621392 0.509725 D6 -180.001184 -179.771943 -179.652941 -179.661908 -179.740765 D7 179.995133 -179.495853 -179.301150 -179.249389 -179.241430 D8 -0.005627 0.321783 0.426837 0.467312 0.508081 D9 -179.999958 -174.000050 -167.999862 -161.999902 -155.999911 D10 -0.018430 11.257899 20.294665 27.069847 32.304056 D11 -0.008141 7.857546 14.856623 21.121150 26.901448 D12 179.973387 -166.884505 -156.848850 -149.809100 -144.794586 D13 -0.002082 0.625941 0.964098 1.084985 1.058630 D14 179.994687 -179.921814 -179.844511 -179.833205 -179.898823 D15 -179.994045 178.797051 178.137036 177.979704 178.159706 D16 0.002725 -1.750704 -2.671572 -2.938486 -2.797747 D17 -0.029794 4.534997 6.495954 6.611437 5.732808 D18 179.966097 -176.031143 -174.340529 -174.216348 -174.975737 D19 179.986388 179.916830 179.167779 178.551049 178.317806 D20 -0.017720 -0.649309 -1.668704 -2.276736 -2.390740 D21 -180.005020 178.269605 177.124595 176.732828 176.843977 D22 -0.003538 -1.800146 -2.872296 -3.201225 -3.056230 D23 -0.021202 2.883705 4.427526 4.750644 4.216636 D24 179.980279 -177.186047 -175.569365 -175.183409 -175.683571 D25 0.048515 -1.799046 -1.713477 -1.084102 -0.391127 D26 122.270287 119.891621 119.826511 120.485999 121.297643 D27 -122.152538 -124.479458 -124.482418 -123.777939 -122.930153 D28 -179.955475 177.648624 177.463370 178.094520 178.900805 D29 -57.733702 -60.660709 -60.996642 -60.335379 -59.410424 D30 57.843472 54.968212 54.694429 55.400682 56.361779 D31 -0.058378 3.352497 4.143479 3.719688 2.748280 D32 118.326685 122.076170 122.955309 122.516715 121.477887 D33 -118.456414 -114.719709 -113.886532 -114.398846 -115.515584 D34 -118.458639 -114.662323 -113.816613 -114.328076 -115.453987 D35 -0.073576 4.061350 4.995217 4.468951 3.275620 D36 123.143325 127.265472 128.153376 127.553390 126.282149 D37 118.323621 122.145867 123.057496 122.622685 121.568444 D38 -123.291316 -119.130459 -118.130674 -118.580288 -119.701949 D39 -0.074415 4.073662 5.027485 4.504151 3.304580 D40 0.050577 -3.887497 -5.303000 -5.202675 -4.245518 D41 -179.950862 176.180512 174.693942 174.731916 175.654752 D42 -122.153510 -126.528374 -128.019897 -127.846526 -126.747376 D43 57.845052 53.539634 51.977045 52.088065 53.152894 D44 122.269964 117.836683 116.267293 116.397506 117.469695 D45 -57.731475 -62.095308 -63.735765 -63.667903 -62.630035 D46 -0.001678 -0.008638 -0.018749 0.013335 0.061418 D47 179.996900 179.920650 179.875535 179.885881 179.928202 D48 179.999094 -179.823546 -179.743007 -179.699863 -179.685305 D49 -0.002327 0.105741 0.151277 0.172683 0.181479 D50 0.001898 -0.079945 -0.103580 -0.094996 -0.070377 D51 180.000505 179.851720 179.777103 179.750048 179.766191 D52 -179.996681 179.990767 -179.997867 -179.967549 -179.937175 D53 0.001926 -0.077568 -0.117184 -0.122505 -0.100607 D54 -0.000015 -0.233728 -0.375066 -0.458380 -0.491391 D55 -179.996806 -179.689712 -179.571537 -179.544846 -179.537155 D56 -179.998643 179.833598 179.742630 179.694673 179.670238 D57 0.004565 0.377614 0.546159 0.608206 0.624474 36 37 38 39 40 Eigenvalues -- -0.892598 -0.893141 -0.893472 -0.893608 -0.893587 R1 1.395206 1.394095 1.393091 1.392249 1.391502 R2 1.389356 1.389353 1.389394 1.389402 1.389443 R3 1.078959 1.079693 1.080342 1.080926 1.081437 R4 1.434524 1.433079 1.432095 1.431555 1.431471 R5 1.395582 1.394352 1.393282 1.392286 1.391433 R6 1.408770 1.407493 1.406450 1.405599 1.404875 R7 1.410399 1.408579 1.406993 1.405713 1.404692 R8 1.204807 1.204645 1.204480 1.204304 1.204148 R9 1.518431 1.518962 1.519461 1.519939 1.520348 R10 1.526212 1.527382 1.528396 1.529250 1.529929 R11 1.091116 1.091015 1.090938 1.090893 1.090875 R12 1.090683 1.090771 1.090832 1.090859 1.090865 R13 1.518373 1.518939 1.519471 1.519929 1.520390 R14 1.090495 1.090637 1.090761 1.090844 1.090890 R15 1.091289 1.091140 1.091003 1.090910 1.090846 R16 1.204330 1.204320 1.204307 1.204274 1.204200 R17 1.390014 1.390340 1.390589 1.390815 1.390970 R18 1.083265 1.083231 1.083203 1.083179 1.083157 R19 1.390222 1.390488 1.390704 1.390844 1.390917 R20 1.083279 1.083282 1.083283 1.083284 1.083288 R21 1.389323 1.389336 1.389340 1.389390 1.389468 R22 1.083299 1.083253 1.083216 1.083183 1.083155 R23 1.078840 1.079596 1.080287 1.080916 1.081457 A1 119.728498 119.655976 119.598733 119.560712 119.539990 A2 120.167192 120.102776 120.046304 119.988896 119.942569 A3 120.103029 120.238744 120.351115 120.445507 120.512407 A4 119.747859 119.732067 119.747420 119.760031 119.768977 A5 119.969657 120.164733 120.322192 120.441749 120.525712 A6 120.239823 120.081829 119.924007 119.797916 119.704299 A7 124.115423 123.971085 123.816940 123.673243 123.540589 A8 123.711354 123.688128 123.674356 123.639831 123.592959 A9 111.884130 112.199568 112.466667 112.684842 112.859579 A10 125.486182 125.360701 125.253890 125.166954 125.100125 A11 108.594377 108.439144 108.304162 108.189982 108.097289 A12 125.916982 126.199026 126.441588 126.643021 126.802581 A13 105.448518 105.457931 105.464197 105.467504 105.470664 A14 108.265897 108.349260 108.417458 108.463067 108.488145 A15 108.379803 108.355869 108.335998 108.328947 108.334716 A16 113.517290 113.574992 113.619211 113.642853 113.650616 A17 113.951667 113.834812 113.740027 113.675221 113.637776 A18 107.059409 107.056544 107.057718 107.060936 107.059718 A19 105.449403 105.465180 105.470031 105.470101 105.466294 A20 113.961243 113.844117 113.747845 113.677513 113.636531 A21 113.514319 113.571882 113.615469 113.640626 113.652588 A22 108.322735 108.315094 108.312387 108.325718 108.343444 A23 108.302770 108.370211 108.427778 108.465486 108.482905 A24 107.070377 107.061356 107.060059 107.059114 107.060032 A25 108.520971 108.395127 108.284011 108.186140 108.101667 A26 125.515881 125.373284 125.258626 125.167164 125.102188 A27 125.963064 126.231521 126.457320 126.646681 126.796141 A28 120.561165 120.477657 120.405097 120.339105 120.281076 A29 119.225874 119.318879 119.396373 119.469516 119.530503 A30 120.212676 120.203353 120.198518 120.191368 120.188336 A31 119.457286 119.573795 119.673678 119.758621 119.828437 A32 120.274414 120.214692 120.165034 120.121866 120.083907 A33 120.268188 120.211449 120.161265 120.119511 120.087652 A34 120.615728 120.517026 120.427142 120.346075 120.275325 A35 120.191219 120.189559 120.188158 120.186671 120.191166 A36 119.192881 119.293291 119.384628 119.467219 119.533492 A37 119.661513 119.607365 119.571556 119.552609 119.547802 A38 120.234863 120.163726 120.080792 119.999574 119.924877 A39 120.096701 120.222237 120.341508 120.442473 120.523095 D1 -178.487393 -178.885408 -179.317376 -179.723250 179.955979 D2 -0.856937 -0.565458 -0.236919 0.075625 0.323068 D3 1.101155 0.540424 -0.028348 -0.523689 -0.855966 D4 178.731612 178.860374 179.052109 179.275185 179.511123 D5 0.336529 0.132667 -0.079799 -0.274881 -0.426870 D6 -179.857284 -179.988135 179.880684 179.762929 179.678214 D7 -179.252287 -179.292373 -179.366623 -179.470717 -179.610205 D8 0.553900 0.586825 0.593860 0.567093 0.494878 D9 -149.999886 -143.999898 -137.999920 -131.999919 -125.999892 D10 36.681523 40.659931 44.537462 48.564167 52.977645 D11 32.376148 37.678742 42.915923 48.199899 53.636059 D12 -140.942443 -137.661429 -134.546696 -131.236015 -127.386403 D13 0.929566 0.722456 0.473074 0.231445 0.039508 D14 179.973442 179.784994 179.574517 179.394336 179.295694 D15 178.548243 179.036495 179.551904 -179.969757 -179.593640 D16 -2.407881 -1.900967 -1.346653 -0.806865 -0.337454 D17 4.418866 2.924782 1.488630 0.243696 -0.678873 D18 -176.124881 -177.442512 -178.718284 -179.827424 179.344559 D19 178.432047 178.737951 179.203727 179.734699 -179.754587 D20 -2.111700 -1.629343 -1.003187 -0.336421 0.268845 D21 177.339834 178.037169 178.828953 179.630305 -179.685056 D22 -2.559320 -1.872719 -1.099746 -0.326379 0.335058 D23 3.298232 2.210141 1.110060 0.139104 -0.609903 D24 -176.600923 -177.699747 -178.818640 -179.817580 179.410211 D25 0.065487 0.374104 0.473815 0.386779 0.180023 D26 121.879483 122.305744 122.497610 122.464806 122.282474 D27 -122.322342 -121.868010 -121.649185 -121.657770 -121.825168 D28 179.518793 180.002916 -179.736222 -179.685680 -179.796035 D29 -58.667210 -58.065444 -57.712427 -57.607652 -57.693584 D30 57.130965 57.760802 58.140779 58.269771 58.198774 D31 1.787579 0.875722 0.161328 -0.297617 -0.514658 D32 120.455912 119.479778 118.711773 118.230240 118.009758 D33 -116.608851 -117.645000 -118.457058 -118.976158 -119.218696 D34 -116.564891 -117.616412 -118.442715 -118.972743 -119.226862 D35 2.103442 0.987644 0.107730 -0.444885 -0.702447 D36 125.038679 123.862866 122.938899 122.348716 122.069100 D37 120.520090 119.519876 118.732565 118.231237 118.002600 D38 -120.811577 -121.876068 -122.716991 -123.240905 -123.472985 D39 2.123659 0.999154 0.114178 -0.447304 -0.701438 D40 -3.076785 -1.847426 -0.744838 0.113325 0.684189 D41 176.821802 178.061483 179.182775 -179.930809 -179.336361 D42 -125.445764 -124.082786 -122.867744 -121.933672 -121.321725 D43 54.452823 55.826123 57.059869 58.022194 58.657725 D44 118.753758 120.095789 121.283354 122.191489 122.783679 D45 -61.347655 -59.995301 -58.789032 -57.852645 -57.236871 D46 0.109851 0.139751 0.157197 0.165538 0.168642 D47 179.988372 -179.952426 -179.898066 -179.848189 -179.808782 D48 -179.694421 -179.738376 -179.802968 -179.872546 -179.937136 D49 0.184099 0.169447 0.141769 0.113727 0.085440 D50 -0.035524 0.019826 0.082248 0.145360 0.198046 D51 179.812386 179.890632 179.984174 -179.922473 -179.849350 D52 -179.914052 -179.888001 -179.862491 -179.840913 -179.824530 D53 -0.066142 -0.017195 0.039435 0.091254 0.128073 D54 -0.483828 -0.449325 -0.395399 -0.342143 -0.300962 D55 -179.529042 -179.511306 -179.494458 -179.501256 -179.552610 D56 179.666758 179.678720 179.701890 179.725204 179.746123 D57 0.621544 0.616739 0.602831 0.566090 0.494475 41 42 43 44 45 Eigenvalues -- -0.893455 -0.893260 -0.893042 -0.892843 -0.892703 R1 1.390896 1.390353 1.389939 1.389624 1.389349 R2 1.389456 1.389553 1.389608 1.389662 1.389774 R3 1.081883 1.082229 1.082510 1.082696 1.082781 R4 1.431709 1.432240 1.432890 1.433507 1.434016 R5 1.390702 1.390151 1.389724 1.389420 1.389323 R6 1.404196 1.403613 1.402993 1.402479 1.402084 R7 1.403848 1.403198 1.402669 1.402294 1.402061 R8 1.204023 1.203926 1.203892 1.203869 1.203904 R9 1.520789 1.521125 1.521393 1.521653 1.521709 R10 1.530561 1.530948 1.531389 1.531612 1.531832 R11 1.090858 1.090871 1.090860 1.090859 1.090845 R12 1.090847 1.090841 1.090834 1.090816 1.090823 R13 1.520702 1.521159 1.521327 1.521683 1.521637 R14 1.090919 1.090903 1.090914 1.090869 1.090864 R15 1.090805 1.090780 1.090771 1.090784 1.090817 R16 1.204156 1.204056 1.204028 1.203929 1.203958 R17 1.391073 1.391117 1.391138 1.391122 1.391052 R18 1.083148 1.083123 1.083116 1.083108 1.083095 R19 1.390978 1.390977 1.390986 1.390983 1.391015 R20 1.083280 1.083293 1.083295 1.083299 1.083304 R21 1.389539 1.389635 1.389728 1.389809 1.389798 R22 1.083137 1.083117 1.083109 1.083104 1.083100 R23 1.081908 1.082257 1.082498 1.082674 1.082770 A1 119.533590 119.533682 119.541552 119.550807 119.561167 A2 119.888527 119.846788 119.800966 119.754203 119.726152 A3 120.573424 120.616346 120.655377 120.693907 120.712378 A4 119.757825 119.754645 119.721107 119.697450 119.684340 A5 120.583460 120.621544 120.644850 120.660073 120.663581 A6 119.654479 119.617219 119.627453 119.638176 119.650733 A7 123.445745 123.355488 123.328908 123.307045 123.301623 A8 123.517399 123.470220 123.392738 123.349433 123.335704 A9 113.006431 113.125033 113.223102 113.304591 113.351277 A10 125.051710 125.014528 124.993214 124.972762 124.962036 A11 108.018158 107.958785 107.911589 107.876286 107.861847 A12 126.930082 127.026597 127.095104 127.150876 127.176092 A13 105.468383 105.468130 105.464436 105.465894 105.458562 A14 108.504292 108.505011 108.506443 108.486604 108.478416 A15 108.346159 108.363174 108.384451 108.409169 108.439555 A16 113.645303 113.645622 113.633267 113.619705 113.609027 A17 113.613173 113.604135 113.598045 113.604220 113.603418 A18 107.066900 107.059843 107.061332 107.062946 107.061404 A19 105.463615 105.463016 105.459677 105.457695 105.460816 A20 113.601713 113.588407 113.580634 113.586825 113.596843 A21 113.652760 113.653673 113.642735 113.632511 113.614209 A22 108.364022 108.376393 108.402158 108.423060 108.446827 A23 108.502790 108.496023 108.503056 108.479094 108.477849 A24 107.060688 107.068600 107.060888 107.069625 107.054569 A25 108.031221 107.967155 107.922585 107.882991 107.863849 A26 125.044312 125.017492 124.982645 124.967807 124.956710 A27 126.924467 127.015352 127.094770 127.149200 127.179441 A28 120.229702 120.185893 120.150400 120.121459 120.102509 A29 119.585685 119.630376 119.667120 119.696165 119.716457 A30 120.184422 120.183475 120.182227 120.182217 120.180989 A31 119.883958 119.931476 119.965067 119.992313 120.008092 A32 120.057865 120.030494 120.013448 120.000487 119.994147 A33 120.058156 120.037989 120.021446 120.007176 119.997752 A34 120.218088 120.168717 120.134335 120.108710 120.094040 A35 120.186544 120.189810 120.189132 120.187599 120.186043 A36 119.595355 119.641465 119.676526 119.703689 119.719916 A37 119.548799 119.555907 119.561414 119.565170 119.570168 A38 119.860996 119.800043 119.753818 119.717154 119.697419 A39 120.587186 120.642148 120.683673 120.717128 120.732253 D1 179.735069 179.626541 179.600382 179.672916 179.814196 D2 0.486405 0.564138 0.537676 0.430033 0.237763 D3 -1.028564 -1.018480 -0.923872 -0.702902 -0.384297 D4 179.722773 179.919118 -179.986578 -179.945784 -179.960729 D5 -0.520875 -0.549981 -0.506022 -0.394439 -0.213946 D6 179.637814 179.633549 179.676467 179.750027 179.863486 D7 -179.751904 -179.899892 -179.977193 179.984986 179.986547 D8 0.406785 0.283638 0.205296 0.129453 0.063979 D9 -119.999859 -113.999839 -107.999858 -101.999813 -95.999829 D10 57.852342 63.270623 69.112129 75.577619 82.689832 D11 59.255839 65.072050 71.072461 77.250872 83.580932 D12 -122.891960 -117.657488 -111.815552 -105.171695 -97.729408 D13 -0.094182 -0.174357 -0.191617 -0.167016 -0.095574 D14 179.277531 179.327327 179.430562 179.565526 179.760133 D15 -179.343618 -179.238040 -179.255196 -179.410344 -179.672148 D16 0.028095 0.263643 0.366984 0.322197 0.183560 D17 -1.268436 -1.536809 -1.578293 -1.301731 -0.690352 D18 178.807467 178.565839 178.525720 178.792968 179.363446 D19 -179.323124 -179.061136 -178.954640 -179.098426 -179.497959 D20 0.752779 1.041512 1.149372 0.996272 0.555839 D21 -179.201940 -178.948330 -178.843927 -179.003934 -179.457489 D22 0.804381 1.051842 1.148520 0.978829 0.536679 D23 -1.148862 -1.427278 -1.469506 -1.208311 -0.650349 D24 178.857459 178.572894 178.522941 178.774452 179.343820 D25 -0.042823 -0.217109 -0.342316 -0.360223 -0.224128 D26 122.060710 121.887043 121.745886 121.702126 121.817047 D27 -122.023780 -122.196324 -122.323607 -122.362833 -122.237880 D28 -179.965091 179.888195 179.764511 179.737134 179.831206 D29 -57.861558 -58.007654 -58.147287 -58.200516 -58.127620 D30 58.053953 57.908979 57.783220 57.734525 57.817453 D31 -0.597738 -0.582414 -0.483281 -0.320193 -0.142739 D32 117.930873 117.953591 118.077779 118.268570 118.482668 D33 -119.324484 -119.300988 -119.202222 -119.002829 -118.815731 D34 -119.325286 -119.310854 -119.204209 -119.010250 -118.812089 D35 -0.796674 -0.774849 -0.643148 -0.421487 -0.186682 D36 121.947969 121.970572 122.076851 122.307114 122.514920 D37 117.918444 117.949424 118.068825 118.266512 118.475946 D38 -123.552944 -123.514571 -123.370115 -123.144725 -122.898647 D39 -0.808301 -0.769150 -0.650116 -0.416124 -0.197046 D40 1.046099 1.194312 1.152936 0.897124 0.463398 D41 -178.960374 -178.805865 -178.839305 -179.085154 -179.530604 D42 -120.928161 -120.770496 -120.814550 -121.087715 -121.547748 D43 59.065366 59.229328 59.193208 58.930007 58.458251 D44 123.154937 123.300259 123.247817 122.965941 122.511676 D45 -56.851536 -56.699918 -56.744424 -57.016336 -57.482326 D46 0.165515 0.149655 0.132191 0.099172 0.049837 D47 -179.781866 -179.777433 -179.795811 -179.844621 -179.915602 D48 -179.994130 179.965103 179.948755 179.953998 179.972043 D49 0.058489 0.038015 0.020753 0.010205 0.006604 D50 0.230765 0.243810 0.216864 0.165947 0.093420 D51 -179.810287 -179.787947 -179.813608 -179.852948 -179.918729 D52 -179.821854 -179.829107 -179.855140 -179.890263 -179.941143 D53 0.137093 0.139136 0.114388 0.090842 0.046708 D54 -0.265837 -0.231348 -0.187304 -0.132293 -0.070741 D55 -179.632893 -179.728747 -179.805895 -179.862101 -179.924923 D56 179.774973 179.800234 179.843011 179.886511 179.941351 D57 0.407917 0.302835 0.224420 0.156703 0.087169 46 47 48 49 50 Eigenvalues -- -0.892653 -0.892701 -0.892840 -0.893040 -0.893257 R1 1.389304 1.389309 1.389495 1.389793 1.390245 R2 1.389768 1.389807 1.389763 1.389676 1.389579 R3 1.082824 1.082778 1.082678 1.082515 1.082265 R4 1.434168 1.434012 1.433532 1.432897 1.432269 R5 1.389253 1.389358 1.389581 1.389873 1.390275 R6 1.401933 1.402046 1.402402 1.402891 1.403449 R7 1.401939 1.402065 1.402327 1.402756 1.403353 R8 1.203882 1.203922 1.203916 1.203946 1.203986 R9 1.521866 1.521730 1.521584 1.521343 1.521060 R10 1.531836 1.531789 1.531624 1.531368 1.531001 R11 1.090833 1.090826 1.090813 1.090816 1.090842 R12 1.090817 1.090841 1.090852 1.090864 1.090843 R13 1.522018 1.521743 1.521677 1.521440 1.521111 R14 1.090809 1.090805 1.090792 1.090785 1.090783 R15 1.090811 1.090867 1.090874 1.090899 1.090920 R16 1.203837 1.203914 1.203921 1.203972 1.204023 R17 1.391038 1.391024 1.391014 1.391042 1.391039 R18 1.083110 1.083099 1.083104 1.083112 1.083127 R19 1.391024 1.391044 1.391093 1.391075 1.391080 R20 1.083289 1.083301 1.083299 1.083293 1.083286 R21 1.389811 1.389773 1.389685 1.389639 1.389564 R22 1.083106 1.083099 1.083104 1.083114 1.083126 R23 1.082817 1.082783 1.082678 1.082494 1.082209 A1 119.566884 119.566786 119.565341 119.559282 119.557223 A2 119.700174 119.704516 119.717206 119.750652 119.794653 A3 120.732942 120.728389 120.716366 120.688060 120.645008 A4 119.664866 119.652818 119.644212 119.635244 119.637244 A5 120.665500 120.664302 120.656383 120.644111 120.620231 A6 119.669633 119.681801 119.695978 119.715759 119.737876 A7 123.322230 123.315419 123.315029 123.317792 123.351766 A8 123.295810 123.318601 123.348326 123.409612 123.481404 A9 113.381947 113.355793 113.301946 113.223301 113.122050 A10 124.957206 124.955711 124.959485 124.966800 124.991794 A11 107.849770 107.862131 107.886705 107.923133 107.972322 A12 127.193024 127.182135 127.153727 127.109955 127.035787 A13 105.464191 105.458491 105.457833 105.457348 105.458088 A14 108.447737 108.437303 108.415550 108.394197 108.361766 A15 108.457497 108.479818 108.492634 108.503671 108.517551 A16 113.600366 113.601722 113.599744 113.599948 113.594468 A17 113.614671 113.613279 113.618176 113.627597 113.643897 A18 107.064932 107.059681 107.065462 107.065606 107.070796 A19 105.456733 105.462479 105.463306 105.466820 105.470152 A20 113.608459 113.621190 113.630283 113.640074 113.652838 A21 113.608359 113.594284 113.589745 113.587689 113.585294 A22 108.452630 108.473326 108.476431 108.486968 108.498111 A23 108.447679 108.438640 108.422651 108.402373 108.376879 A24 107.074757 107.060043 107.066333 107.064009 107.063376 A25 107.847337 107.857776 107.878696 107.912553 107.960059 A26 124.958258 124.962237 124.983633 125.007344 125.038844 A27 127.194405 127.179987 127.137670 127.080103 127.001097 A28 120.095645 120.097711 120.110206 120.134971 120.165937 A29 119.717972 119.719513 119.703339 119.678049 119.645300 A30 120.186383 120.182726 120.186295 120.186726 120.188494 A31 120.009945 120.006080 119.990543 119.964739 119.930410 A32 119.996348 119.994387 120.008705 120.018679 120.041445 A33 119.993707 119.999525 120.000727 120.016547 120.028114 A34 120.095212 120.102004 120.121925 120.150256 120.189387 A35 120.184552 120.186829 120.180998 120.184707 120.176272 A36 119.720236 119.711166 119.697074 119.665030 119.634333 A37 119.566815 119.562646 119.553996 119.544072 119.533933 A38 119.703210 119.719804 119.752684 119.798051 119.845522 A39 120.729976 120.717404 120.692777 120.656767 120.618593 D1 -179.992326 -179.870374 -179.784363 -179.764959 -179.798626 D2 -0.003652 -0.249419 -0.459860 -0.571333 -0.585055 D3 0.003043 0.330078 0.592070 0.746482 0.839367 D4 179.991718 179.951033 179.916573 179.940107 -179.947062 D5 0.000301 0.218717 0.406688 0.523337 0.565309 D6 -180.000802 -179.862305 -179.738383 -179.659897 -179.623029 D7 -179.995020 -179.983831 -179.973588 -179.993001 179.921777 D8 0.003877 -0.064853 -0.118659 -0.176234 -0.266561 D9 -89.999900 -83.999941 -78.000101 -72.000077 -66.000005 D10 89.955226 97.238915 104.287110 110.727923 116.602612 D11 90.011312 96.375344 102.668844 108.798735 114.779412 D12 -90.033562 -82.385800 -75.043945 -68.473266 -62.617971 D13 0.005112 0.108690 0.198050 0.226020 0.197004 D14 -179.994968 -179.753454 -179.535535 -179.393097 -179.297872 D15 179.993785 179.729535 179.522205 179.418999 179.409788 D16 -0.006294 -0.132608 -0.211380 -0.200118 -0.085089 D17 -0.004322 0.673292 1.223647 1.482048 1.469714 D18 -179.999501 -179.378373 -178.874737 -178.632702 -178.636550 D19 -179.963459 179.545687 179.143451 179.004220 179.109500 D20 0.041362 -0.505979 -0.954933 -1.110530 -0.996764 D21 -179.975481 179.495146 179.076573 178.918687 179.034928 D22 0.018391 -0.501252 -0.910254 -1.078195 -0.975925 D23 -0.016331 0.622792 1.157564 1.399132 1.398670 D24 -180.022460 -179.373605 -178.829263 -178.597749 -178.612182 D25 -0.048128 0.173768 0.345769 0.350823 0.175625 D26 121.969580 122.184272 122.341940 122.335562 122.137011 D27 -122.087969 -121.873145 -121.713427 -121.725155 -121.927503 D28 179.956832 -179.879381 -179.755397 -179.767093 -179.933430 D29 -58.025460 -57.868877 -57.759226 -57.782354 -57.972045 D30 57.916991 58.073706 58.185407 58.156929 57.963441 D31 0.037813 0.176492 0.306194 0.436060 0.607058 D32 118.674102 118.848898 118.987980 119.138468 119.332372 D33 -118.592361 -118.438558 -118.287320 -118.133789 -117.932443 D34 -118.592846 -118.438453 -118.280615 -118.124427 -117.911215 D35 0.043443 0.233953 0.401171 0.577981 0.814099 D36 122.776979 122.946497 123.125870 123.305724 123.549284 D37 118.688341 118.849868 118.997546 119.145836 119.343362 D38 -122.675371 -122.477726 -122.320667 -122.151756 -121.931324 D39 0.058166 0.234818 0.404032 0.575988 0.803861 D40 -0.015253 -0.469594 -0.859113 -1.082082 -1.193938 D41 179.991052 179.526701 179.127349 178.914716 178.817188 D42 -122.040920 -122.524648 -122.927052 -123.169247 -123.304076 D43 57.965386 57.471647 57.059409 56.827551 56.707051 D44 122.007648 121.535090 121.132132 120.897889 120.771478 D45 -57.986046 -58.468615 -58.881407 -59.105313 -59.217395 D46 0.001549 -0.049322 -0.095379 -0.134321 -0.161446 D47 -180.001737 179.918140 179.847177 179.797037 179.773801 D48 -179.997343 -179.967922 -179.949602 -179.950148 -179.972077 D49 -0.000629 -0.000459 -0.007047 -0.018790 -0.036830 D50 -0.000079 -0.092449 -0.168451 -0.213862 -0.230111 D51 179.996538 179.920898 179.850789 179.814260 179.803716 D52 180.003207 179.940090 179.888989 179.854778 179.834633 D53 -0.000175 -0.046563 -0.091771 -0.117100 -0.131540 D54 -0.003223 0.063026 0.117545 0.168341 0.212321 D55 179.996857 179.923764 179.848571 179.784117 179.703209 D56 180.000144 -179.950258 -179.901602 -179.859635 -179.821323 D57 0.000224 -0.089520 -0.170576 -0.243859 -0.330434 51 52 53 54 55 Eigenvalues -- -0.893453 -0.893586 -0.893608 -0.893470 -0.893140 R1 1.390797 1.391463 1.392233 1.393135 1.394112 R2 1.389476 1.389424 1.389424 1.389454 1.389546 R3 1.081938 1.081487 1.080914 1.080226 1.079465 R4 1.431733 1.431460 1.431561 1.432094 1.433127 R5 1.390785 1.391441 1.392275 1.393272 1.394428 R6 1.404146 1.404876 1.405681 1.406532 1.407568 R7 1.403910 1.404653 1.405603 1.406960 1.408550 R8 1.204052 1.204157 1.204288 1.204455 1.204629 R9 1.520718 1.520331 1.519912 1.519515 1.519070 R10 1.530513 1.529930 1.529201 1.528380 1.527372 R11 1.090861 1.090865 1.090848 1.090822 1.090763 R12 1.090857 1.090882 1.090933 1.090948 1.091015 R13 1.520806 1.520418 1.519984 1.519427 1.518821 R14 1.090798 1.090841 1.090920 1.091015 1.091149 R15 1.090920 1.090900 1.090843 1.090743 1.090614 R16 1.204106 1.204199 1.204298 1.204335 1.204368 R17 1.391035 1.390956 1.390831 1.390602 1.390313 R18 1.083129 1.083148 1.083179 1.083213 1.083249 R19 1.390998 1.390921 1.390780 1.390682 1.390502 R20 1.083290 1.083293 1.083286 1.083279 1.083277 R21 1.389545 1.389493 1.389410 1.389275 1.389146 R22 1.083138 1.083152 1.083182 1.083210 1.083242 R23 1.081855 1.081431 1.080930 1.080382 1.079762 A1 119.551952 119.549769 119.550508 119.567839 119.595462 A2 119.851917 119.922318 120.011196 120.098103 120.193769 A3 120.591999 120.523055 120.433587 120.330060 120.208087 A4 119.643512 119.691508 119.790394 119.959321 120.168354 A5 120.583767 120.527719 120.441709 120.320316 120.160653 A6 119.769724 119.780041 119.767669 119.715492 119.652199 A7 123.418843 123.524386 123.685862 123.892531 124.136716 A8 123.549109 123.605042 123.624318 123.606840 123.539086 A9 113.006951 112.864923 112.687716 112.462798 112.190069 A10 125.030348 125.088310 125.172818 125.286847 125.427847 A11 108.027943 108.097776 108.183432 108.292523 108.419750 A12 126.941658 126.813909 126.643706 126.420226 126.151028 A13 105.461536 105.466084 105.473906 105.478893 105.482655 A14 108.345372 108.337181 108.340201 108.337625 108.348740 A15 108.512398 108.492217 108.448938 108.400239 108.329656 A16 113.607327 113.636531 113.684679 113.746089 113.835309 A17 113.655120 113.654012 113.641250 113.614291 113.574157 A18 107.062857 107.056045 107.049534 107.056552 107.057280 A19 105.472290 105.472150 105.466139 105.455191 105.436656 A20 113.659876 113.659182 113.638863 113.604075 113.558526 A21 113.599949 113.629886 113.688998 113.758836 113.856100 A22 108.497727 108.487055 108.461979 108.424282 108.376061 A23 108.352514 108.335358 108.327631 108.327689 108.333345 A24 107.061975 107.058005 107.054624 107.064027 107.068293 A25 108.019486 108.094320 108.187626 108.298870 108.422532 A26 125.068958 125.108717 125.159437 125.228845 125.317634 A27 126.911551 126.796952 126.652921 126.472268 126.259810 A28 120.212549 120.271178 120.349057 120.433907 120.533376 A29 119.597061 119.537583 119.461209 119.378951 119.279840 A30 120.190190 120.191152 120.189724 120.187121 120.186612 A31 119.885869 119.830133 119.757383 119.671713 119.570625 A32 120.059203 120.081432 120.109134 120.158906 120.210125 A33 120.054905 120.088430 120.133482 120.169339 120.219101 A34 120.232668 120.282869 120.338700 120.401904 120.467754 A35 120.185419 120.194121 120.209527 120.199911 120.207299 A36 119.581903 119.522994 119.451741 119.398097 119.324752 A37 119.530648 119.536609 119.561501 119.602364 119.666830 A38 119.898134 119.945091 119.991563 120.034973 120.078558 A39 120.568123 120.514026 120.441665 120.356662 120.248237 D1 -179.884597 179.969331 179.755974 179.494703 179.152748 D2 -0.515692 -0.342588 -0.069651 0.299834 0.735054 D3 0.850379 0.766807 0.541835 0.219583 -0.252760 D4 -179.780716 -179.545111 -179.283789 -178.975285 -178.670453 D5 0.538595 0.439187 0.270451 0.047049 -0.213863 D6 -179.623807 -179.667796 -179.765206 -179.900384 179.936582 D7 179.798067 179.636824 179.481207 179.320457 179.191558 D8 -0.364334 -0.470158 -0.554451 -0.626976 -0.657997 D9 -60.000064 -54.000065 -48.000080 -42.000064 -36.000051 D10 121.950725 126.926746 131.433272 135.592681 139.457963 D11 120.625838 126.309498 131.826730 137.199700 142.425700 D12 -57.423372 -52.763691 -48.739917 -45.207555 -42.116286 D13 0.121707 -0.022732 -0.238407 -0.534594 -0.889054 D14 -179.242051 -179.274512 -179.407101 -179.646686 -179.972899 D15 179.489819 179.665074 179.935928 -179.731425 -179.314928 D16 0.126060 0.413294 0.767234 1.156483 1.601226 D17 1.171332 0.622770 -0.248337 -1.386973 -2.782019 D18 -178.905703 -179.401196 179.823578 178.832304 177.623507 D19 179.405085 179.785034 -179.736926 -179.217594 -178.694228 D20 -0.671951 -0.238933 0.334988 1.001683 1.711298 D21 179.335540 179.765300 -179.669399 -178.997166 -178.280312 D22 -0.689125 -0.269093 0.287661 0.957992 1.665498 D23 1.104446 0.603820 -0.180444 -1.159326 -2.339569 D24 -178.920219 -179.430574 179.776616 178.795832 177.606240 D25 -0.039355 -0.220586 -0.344065 -0.423530 -0.376115 D26 121.930419 121.781867 121.721279 121.715809 121.876776 D27 -122.154959 -122.326637 -122.416259 -122.440617 -122.310248 D28 179.881720 179.754918 179.729199 179.798905 -179.966882 D29 -58.148506 -58.242629 -58.205457 -58.061757 -57.713991 D30 57.766116 57.648867 57.657005 57.781818 58.098985 D31 0.653030 0.550695 0.233137 -0.237432 -0.945719 D32 119.383176 119.267292 118.903830 118.360744 117.556347 D33 -117.866150 -117.963950 -118.300845 -118.803048 -119.560160 D34 -117.854525 -117.965920 -118.318891 -118.823601 -119.597588 D35 0.875621 0.750676 0.351801 -0.225425 -1.095522 D36 123.626295 123.519435 123.147126 122.610783 121.787972 D37 119.391502 119.266793 118.894235 118.352350 117.537975 D38 -121.878352 -122.016611 -122.435073 -123.049475 -123.959959 D39 0.872322 0.752148 0.360253 -0.213266 -1.076466 D40 -1.056588 -0.704098 -0.047659 0.822692 1.967729 D41 178.968660 179.331038 179.996100 -179.131757 -177.977434 D42 -123.176062 -122.816944 -122.119611 -121.181767 -119.946758 D43 56.849186 57.218193 57.924147 58.863783 60.108079 D44 120.914344 121.292956 122.011689 122.958381 124.210886 D45 -59.060408 -58.671908 -57.944553 -56.996068 -55.734278 D46 -0.170236 -0.171184 -0.161636 -0.155966 -0.150455 D47 179.774442 179.802064 179.849199 179.917620 179.989596 D48 179.993135 179.936501 179.874283 179.791041 179.697734 D49 -0.062187 -0.090251 -0.114882 -0.135373 -0.162215 D50 -0.227712 -0.198245 -0.150259 -0.081849 -0.005255 D51 179.809069 179.848077 179.915277 -179.973473 -179.843535 D52 179.827607 179.828509 179.838903 179.844557 179.854681 D53 -0.135612 -0.125169 -0.095561 -0.047067 0.016401 D54 0.251495 0.294096 0.348558 0.425005 0.523143 D55 179.610902 179.541534 179.513439 179.534191 179.605410 D56 -179.785064 -179.751915 -179.716483 -179.682506 -179.637158 D57 -0.425657 -0.504478 -0.551601 -0.573320 -0.554891 56 57 58 59 60 Eigenvalues -- -0.892603 -0.891875 -0.890999 -0.890061 -0.889222 R1 1.395104 1.396275 1.397518 1.398990 1.400600 R2 1.389691 1.389774 1.389881 1.389854 1.389702 R3 1.078695 1.077897 1.077111 1.076342 1.075627 R4 1.434503 1.436318 1.438482 1.441005 1.443727 R5 1.395687 1.397029 1.398453 1.399848 1.401056 R6 1.408797 1.410270 1.411974 1.413907 1.415983 R7 1.410382 1.412397 1.414345 1.416051 1.417101 R8 1.204779 1.204939 1.205070 1.205197 1.205254 R9 1.518629 1.518134 1.517574 1.516958 1.516318 R10 1.526238 1.524972 1.523546 1.521988 1.520316 R11 1.090691 1.090596 1.090525 1.090476 1.090508 R12 1.091097 1.091189 1.091285 1.091336 1.091286 R13 1.518186 1.517514 1.516925 1.516391 1.516014 R14 1.091298 1.091453 1.091604 1.091674 1.091568 R15 1.090493 1.090345 1.090201 1.090121 1.090228 R16 1.204372 1.204374 1.204440 1.204603 1.204940 R17 1.389924 1.389534 1.389091 1.388699 1.388385 R18 1.083286 1.083327 1.083380 1.083434 1.083492 R19 1.390316 1.390047 1.389732 1.389274 1.388693 R20 1.083279 1.083282 1.083278 1.083278 1.083278 R21 1.389007 1.388938 1.388883 1.388982 1.389252 R22 1.083277 1.083315 1.083369 1.083425 1.083489 R23 1.079108 1.078357 1.077529 1.076612 1.075713 A1 119.643250 119.713180 119.804959 119.921477 120.048112 A2 120.276453 120.329656 120.356801 120.344845 120.309369 A3 120.078842 119.956550 119.838075 119.733665 119.642519 A4 120.386387 120.581290 120.721973 120.769784 120.700689 A5 119.967326 119.739124 119.482330 119.203329 118.936562 A6 119.602882 119.604138 119.686921 119.906747 120.288789 A7 124.372848 124.569671 124.731110 124.822493 124.833317 A8 123.466930 123.451840 123.535282 123.817174 124.346320 A9 111.878809 111.524085 111.152907 110.791307 110.506996 A10 125.578364 125.744929 125.931053 126.142903 126.369309 A11 108.560327 108.721817 108.890101 109.067215 109.236881 A12 125.858366 125.528509 125.172821 124.784097 124.390835 A13 105.483205 105.473486 105.463776 105.450226 105.445396 A14 108.362213 108.380701 108.389200 108.374585 108.311960 A15 108.249216 108.161155 108.080802 108.015154 107.982826 A16 113.942868 114.056801 114.170959 114.252224 114.245975 A17 113.524266 113.475634 113.431574 113.429716 113.525084 A18 107.058924 107.064694 107.067409 107.072215 107.073165 A19 105.411722 105.382210 105.346360 105.330842 105.373785 A20 113.512955 113.454296 113.410335 113.407511 113.508850 A21 113.961925 114.083906 114.200523 114.282507 114.268868 A22 108.323861 108.256377 108.178332 108.102266 108.038999 A23 108.342021 108.357557 108.373966 108.365552 108.303819 A24 107.070761 107.081725 107.097736 107.108402 107.091986 A25 108.551521 108.687158 108.831214 108.993096 109.184322 A26 125.423762 125.573108 125.757072 126.003440 126.304504 A27 126.024688 125.739702 125.411692 125.003456 124.511172 A28 120.634772 120.737973 120.841350 120.942527 121.038374 A29 119.174690 119.066831 118.951618 118.839421 118.731056 A30 120.190037 120.194246 120.205667 120.216594 120.229722 A31 119.456743 119.329024 119.185624 119.028650 118.867756 A32 120.269230 120.333846 120.408091 120.486872 120.568077 A33 120.273664 120.336460 120.405247 120.483297 120.563450 A34 120.541669 120.628722 120.733182 120.858722 121.001355 A35 120.214615 120.223310 120.228486 120.233139 120.234965 A36 119.243368 119.147419 119.037652 118.907486 118.763348 A37 119.744427 119.831184 119.922848 120.013096 120.088749 A38 120.126158 120.184766 120.240912 120.290941 120.303429 A39 120.122866 119.977488 119.829788 119.690092 119.604150 D1 178.797847 178.475293 178.189640 178.096554 178.487107 D2 1.203356 1.646226 1.993302 2.085072 1.605441 D3 -0.763780 -1.239700 -1.662067 -1.861166 -1.519939 D4 -178.358272 -178.068767 -177.858406 -177.872648 -178.401605 D5 -0.486792 -0.739519 -0.939096 -1.003262 -0.775546 D6 179.770274 179.614363 179.485161 179.435206 179.558816 D7 179.075714 178.976550 178.913388 178.954718 179.231453 D8 -0.667220 -0.669568 -0.662356 -0.606814 -0.434185 D9 -30.000063 -24.000079 -18.000128 -12.000165 -6.000150 D10 143.407022 147.602267 152.480291 158.544102 166.954245 D11 147.603175 152.833246 158.188480 163.983408 170.839360 D12 -38.989739 -35.564408 -31.331100 -25.472325 -16.206245 D13 -1.274422 -1.640388 -1.919397 -1.970883 -1.507658 D14 179.655229 179.291545 179.006167 178.913193 179.192139 D15 -178.887838 -178.500673 -178.155585 -178.017428 -178.402511 D16 2.041813 2.431260 2.769979 2.866648 2.297285 D17 -4.155885 -5.370607 -6.112332 -6.037553 -4.518126 D18 176.439526 175.388165 174.745976 174.807062 176.090148 D19 -178.231691 -177.844096 -177.611986 -177.642427 -178.310903 D20 2.363720 2.914676 3.246322 3.202187 2.297371 D21 -177.667035 -177.260829 -177.218413 -177.605406 -178.540692 D22 2.273556 2.676716 2.730714 2.364073 1.474456 D23 -3.528349 -4.688341 -5.598467 -5.899861 -4.711497 D24 176.412241 175.249204 174.350660 174.069617 175.303651 D25 -0.235334 0.031429 0.393532 0.748065 0.999569 D26 122.152342 122.558410 123.054785 123.489938 123.697368 D27 -122.068132 -121.692007 -121.230309 -120.831630 -120.672564 D28 -179.637827 -179.211851 -178.756241 -178.421471 -178.406894 D29 -57.250151 -56.684870 -56.094988 -55.679598 -55.709095 D30 58.529375 59.064713 59.619918 59.998834 59.920973 D31 -1.751597 -2.665472 -3.531819 -4.047742 -3.621004 D32 116.645575 115.598339 114.590092 113.970189 114.402212 D33 -120.419224 -121.400808 -122.328858 -122.870068 -122.388188 D34 -120.480405 -121.474445 -122.409024 -122.943727 -122.433020 D35 -2.083233 -3.210635 -4.287112 -4.925796 -4.409804 D36 120.851969 119.790218 118.793938 118.233947 118.799795 D37 116.606671 115.552386 114.557798 113.952246 114.388387 D38 -124.996157 -126.183803 -127.320290 -128.029822 -127.588397 D39 -2.060956 -3.182950 -4.239240 -4.870079 -4.378798 D40 3.186502 4.465417 5.574172 6.103231 5.140305 D41 -176.753639 -175.471998 -174.375174 -173.866625 -174.874510 D42 -118.632483 -117.232279 -116.010850 -115.430098 -116.502681 D43 61.427376 62.830307 64.039804 64.600046 63.482504 D44 125.545266 126.960009 128.195147 128.807844 127.819986 D45 -54.394874 -52.977406 -51.754199 -51.162013 -52.194829 D46 -0.159093 -0.179971 -0.205175 -0.217426 -0.176197 D47 -179.940560 -179.883310 -179.835896 -179.823839 -179.869930 D48 179.581231 179.462163 179.365265 179.338095 179.484460 D49 -0.200236 -0.241176 -0.265456 -0.268318 -0.209273 D50 0.088088 0.187690 0.282454 0.335358 0.276419 D51 -179.695980 -179.540392 -179.414755 -179.367309 -179.511623 D52 179.869545 179.891021 179.913186 179.941786 179.970167 D53 0.085477 0.162939 0.215977 0.239119 0.182125 D54 0.628053 0.724430 0.785481 0.768370 0.575683 D55 179.698433 179.794448 179.863749 179.889629 179.880791 D56 -179.585798 -179.544593 -179.513750 -179.525085 -179.633217 D57 -0.515418 -0.474575 -0.435482 -0.403826 -0.328109 61 Eigenvalues -- -0.888821 R1 1.401651 R2 1.389520 R3 1.075215 R4 1.445485 R5 1.401625 R6 1.417248 R7 1.417259 R8 1.205269 R9 1.515905 R10 1.519257 R11 1.090887 R12 1.090879 R13 1.515914 R14 1.090880 R15 1.090892 R16 1.205262 R17 1.388269 R18 1.083529 R19 1.388260 R20 1.083285 R21 1.389542 R22 1.083528 R23 1.075221 A1 120.122257 A2 120.280092 A3 119.597652 A4 120.600656 A5 118.795269 A6 120.604075 A7 124.800993 A8 124.802332 A9 110.396673 A10 126.514791 A11 109.340510 A12 124.144700 A13 105.461604 A14 108.107059 A15 108.112737 A16 113.916326 A17 113.920623 A18 107.060926 A19 105.461130 A20 113.922566 A21 113.916052 A22 108.112342 A23 108.107892 A24 107.059309 A25 109.340075 A26 126.515099 A27 124.144826 A28 121.093792 A29 118.668574 A30 120.237634 A31 118.772844 A32 120.613708 A33 120.613448 A34 121.094051 A35 120.237311 A36 118.668638 A37 120.121787 A38 120.281449 A39 119.596764 D1 180.004699 D2 -0.006086 D3 0.007079 D4 -180.003706 D5 0.002625 D6 -179.997053 D7 180.000262 D8 0.000583 D9 0.000088 D10 180.019575 D11 180.011068 D12 0.030555 D13 0.006409 D14 180.004035 D15 -180.004376 D16 -0.006750 D17 0.011067 D18 -179.986885 D19 -180.006004 D20 -0.003956 D21 -179.994874 D22 0.002506 D23 0.022198 D24 180.019578 D25 -0.015477 D26 122.191955 D27 -122.231002 D28 179.986512 D29 -57.806056 D30 57.770986 D31 0.027360 D32 118.423646 D33 -118.359859 D34 -118.359300 D35 0.036986 D36 123.253481 D37 118.423363 D38 -123.180351 D39 0.036144 D40 -0.030964 D41 179.971580 D42 -122.248306 D43 57.754238 D44 122.176322 D45 -57.821134 D46 0.000609 D47 -179.999830 D48 180.000283 D49 -0.000156 D50 -0.000279 D51 -180.002681 D52 180.000160 D53 -0.002242 D54 -0.003283 D55 179.999074 D56 -180.000918 D57 0.001439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227183 -0.068614 2.077505 2 6 0 -0.009831 0.002238 1.386375 3 7 0 1.245002 -0.002277 2.103871 4 6 0 1.370393 -0.075301 3.513671 5 8 0 0.469333 -0.143445 4.311243 6 6 0 2.839012 -0.055059 3.888789 7 6 0 3.592026 0.036776 2.572476 8 6 0 2.523981 0.066087 1.497108 9 8 0 2.754697 0.136887 0.316255 10 1 0 4.199168 0.937509 2.472087 11 1 0 4.246581 -0.813783 2.377153 12 1 0 3.007227 0.792557 4.554586 13 1 0 3.055589 -0.958749 4.460151 14 6 0 -2.427638 -0.063669 1.377756 15 6 0 -2.449242 0.010758 -0.008348 16 6 0 -1.243385 0.080857 -0.692645 17 6 0 -0.031364 0.077314 -0.013072 18 1 0 0.888365 0.132512 -0.567284 19 1 0 -1.232562 0.139664 -1.774522 20 1 0 -3.389661 0.014067 -0.546035 21 1 0 -3.354791 -0.119294 1.935724 22 1 0 -1.238516 -0.127034 3.151073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401651 0.000000 3 N 2.473216 1.445485 0.000000 4 C 2.968167 2.537009 1.417248 0.000000 5 O 2.805950 2.967436 2.343946 1.205269 0.000000 6 C 4.451391 3.792264 2.393656 1.515905 2.408663 7 C 4.845707 3.792282 2.393666 2.415380 3.578687 8 C 3.798189 2.537034 1.417259 2.327506 3.490679 9 O 4.358854 2.967475 2.343953 3.490672 4.611009 10 H 5.532926 4.446254 3.121839 3.180040 4.296816 11 H 5.532374 4.445737 3.121330 3.179542 4.296238 12 H 4.980740 4.445762 3.121410 2.125067 2.715920 13 H 4.981113 4.446167 3.121718 2.125134 2.715808 14 C 1.389520 2.418720 3.744235 4.357442 4.123609 15 C 2.418783 2.809991 4.255476 5.196309 5.215432 16 C 2.774228 2.418711 3.744260 4.954726 5.293639 17 C 2.412839 1.401625 2.473235 3.798174 4.358800 18 H 3.392773 2.154185 2.698227 4.114575 4.904260 19 H 3.857658 3.391936 4.604389 5.898013 6.325594 20 H 3.400898 3.893276 5.338761 6.256781 6.205626 21 H 2.132929 3.391948 4.604352 4.981888 4.501955 22 H 1.075215 2.154190 2.698158 2.634494 2.064707 6 7 8 9 10 6 C 0.000000 7 C 1.519257 0.000000 8 C 2.415380 1.515914 0.000000 9 O 3.578680 2.408667 1.205262 0.000000 10 H 2.200514 1.090880 2.125138 2.715714 0.000000 11 H 2.200444 1.090892 2.125089 2.716026 1.754504 12 H 1.090887 2.200444 3.179537 4.296176 2.403859 13 H 1.090879 2.200489 3.180020 4.296840 2.975898 14 C 5.834635 6.137898 4.954757 5.293733 6.790764 15 C 6.569448 6.569494 5.196384 5.215578 7.156310 16 C 6.137914 5.834737 4.357555 4.123794 6.353799 17 C 4.845731 4.451478 2.968259 2.806090 4.981300 18 H 4.867936 4.144519 2.634647 2.064911 4.565875 19 H 6.977731 6.494892 4.982027 4.502176 6.940744 20 H 7.646490 7.646540 6.256860 6.205785 8.219010 21 H 6.494751 6.977684 5.898026 6.325674 7.646359 22 H 4.144351 4.867827 4.114521 4.904243 5.582355 11 12 13 14 15 11 H 0.000000 12 H 2.976162 0.000000 13 H 2.403822 1.754517 0.000000 14 C 6.790189 6.353198 6.353590 0.000000 15 C 7.155734 7.155741 7.156158 1.388269 0.000000 16 C 6.353249 6.790262 6.790676 2.389541 1.388260 17 C 4.980768 5.532460 5.532851 2.774240 2.418798 18 H 4.565392 5.582006 5.582367 3.849356 3.386274 19 H 6.940207 7.645893 7.646300 3.377337 2.148557 20 H 8.218428 8.218428 8.218852 2.152325 1.083285 21 H 7.645786 6.940114 6.940490 1.083529 2.148569 22 H 5.581834 4.565286 4.565608 2.136042 3.386264 16 17 18 19 20 16 C 0.000000 17 C 1.389542 0.000000 18 H 2.136057 1.075221 0.000000 19 H 1.083528 2.132948 2.440452 0.000000 20 H 2.152314 3.400912 4.279718 2.485565 0.000000 21 H 3.377339 3.857671 4.932832 4.282154 2.485584 22 H 3.849339 3.392755 4.291522 4.932813 4.279712 21 22 21 H 0.000000 22 H 2.440441 0.000000 Symmetry turned off by external request. Stoichiometry C10H9NO2 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6144912 0.6200555 0.4504765 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12868 -19.12866 -14.39635 -10.30845 -10.30842 Alpha occ. eigenvalues -- -10.23469 -10.20689 -10.20664 -10.17871 -10.17859 Alpha occ. eigenvalues -- -10.17731 -10.17638 -10.17637 -1.09009 -1.07352 Alpha occ. eigenvalues -- -0.97851 -0.87114 -0.82925 -0.75641 -0.75425 Alpha occ. eigenvalues -- -0.71007 -0.64777 -0.64758 -0.60067 -0.57428 Alpha occ. eigenvalues -- -0.52373 -0.51136 -0.50940 -0.48481 -0.46897 Alpha occ. eigenvalues -- -0.45458 -0.44576 -0.44070 -0.44054 -0.43335 Alpha occ. eigenvalues -- -0.42906 -0.42327 -0.38083 -0.37701 -0.36628 Alpha occ. eigenvalues -- -0.35823 -0.32915 -0.29705 -0.27576 -0.26231 Alpha occ. eigenvalues -- -0.24907 Alpha virt. eigenvalues -- -0.03915 -0.03882 -0.01845 -0.00717 0.00837 Alpha virt. eigenvalues -- 0.01629 0.02338 0.02492 0.03248 0.03401 Alpha virt. eigenvalues -- 0.04447 0.05656 0.05746 0.06109 0.06776 Alpha virt. eigenvalues -- 0.07387 0.08628 0.08644 0.09072 0.09193 Alpha virt. eigenvalues -- 0.10895 0.10907 0.12931 0.12961 0.13078 Alpha virt. eigenvalues -- 0.13559 0.13869 0.13991 0.14306 0.15173 Alpha virt. eigenvalues -- 0.16008 0.16443 0.16455 0.17176 0.17784 Alpha virt. eigenvalues -- 0.18279 0.18592 0.19102 0.19395 0.20340 Alpha virt. eigenvalues -- 0.20558 0.20706 0.21270 0.21313 0.22297 Alpha virt. eigenvalues -- 0.22999 0.23618 0.23900 0.24135 0.24643 Alpha virt. eigenvalues -- 0.25071 0.25526 0.25735 0.25912 0.27750 Alpha virt. eigenvalues -- 0.27863 0.28395 0.28437 0.28961 0.29131 Alpha virt. eigenvalues -- 0.29832 0.30630 0.30863 0.30944 0.31666 Alpha virt. eigenvalues -- 0.32926 0.33070 0.33101 0.35536 0.36191 Alpha virt. eigenvalues -- 0.37116 0.37868 0.39330 0.39363 0.41507 Alpha virt. eigenvalues -- 0.43316 0.46973 0.47568 0.48057 0.48353 Alpha virt. eigenvalues -- 0.49465 0.50368 0.50608 0.52160 0.52161 Alpha virt. eigenvalues -- 0.52618 0.52880 0.53015 0.53916 0.54150 Alpha virt. eigenvalues -- 0.54193 0.54979 0.56051 0.57570 0.57617 Alpha virt. eigenvalues -- 0.58647 0.60658 0.62057 0.63259 0.63594 Alpha virt. eigenvalues -- 0.64093 0.64239 0.64614 0.64781 0.66308 Alpha virt. eigenvalues -- 0.67567 0.68232 0.68731 0.69612 0.70991 Alpha virt. eigenvalues -- 0.71304 0.72027 0.73115 0.74018 0.74863 Alpha virt. eigenvalues -- 0.76415 0.76888 0.77808 0.78054 0.79401 Alpha virt. eigenvalues -- 0.80095 0.81559 0.81916 0.83489 0.84132 Alpha virt. eigenvalues -- 0.85346 0.85438 0.85599 0.85627 0.87813 Alpha virt. eigenvalues -- 0.89056 0.90109 0.90116 0.93417 0.95682 Alpha virt. eigenvalues -- 0.96152 0.96833 1.00626 1.01267 1.03755 Alpha virt. eigenvalues -- 1.05255 1.06052 1.06112 1.10813 1.11478 Alpha virt. eigenvalues -- 1.12052 1.12373 1.12621 1.15073 1.15473 Alpha virt. eigenvalues -- 1.15995 1.16389 1.18862 1.19418 1.20467 Alpha virt. eigenvalues -- 1.20659 1.22385 1.23177 1.24878 1.25903 Alpha virt. eigenvalues -- 1.27014 1.27430 1.27972 1.30016 1.30558 Alpha virt. eigenvalues -- 1.31039 1.34574 1.35056 1.38043 1.38970 Alpha virt. eigenvalues -- 1.39199 1.41399 1.43644 1.44742 1.46171 Alpha virt. eigenvalues -- 1.48027 1.48503 1.49396 1.52734 1.53196 Alpha virt. eigenvalues -- 1.55191 1.57743 1.57877 1.59170 1.59388 Alpha virt. eigenvalues -- 1.62879 1.63688 1.65101 1.68739 1.69201 Alpha virt. eigenvalues -- 1.71141 1.73717 1.75441 1.76351 1.79307 Alpha virt. eigenvalues -- 1.80698 1.82747 1.83763 1.85893 1.89679 Alpha virt. eigenvalues -- 1.92529 1.93604 1.97406 2.00313 2.00324 Alpha virt. eigenvalues -- 2.02896 2.04932 2.06497 2.07260 2.12477 Alpha virt. eigenvalues -- 2.16551 2.19259 2.22987 2.26586 2.27596 Alpha virt. eigenvalues -- 2.31070 2.31597 2.36286 2.36750 2.37358 Alpha virt. eigenvalues -- 2.38489 2.50844 2.51002 2.52786 2.54592 Alpha virt. eigenvalues -- 2.61005 2.63266 2.63826 2.66369 2.66594 Alpha virt. eigenvalues -- 2.67092 2.71540 2.74740 2.75301 2.75537 Alpha virt. eigenvalues -- 2.78676 2.80241 2.80825 2.83355 2.83819 Alpha virt. eigenvalues -- 2.84213 2.84798 2.84837 2.86348 2.89107 Alpha virt. eigenvalues -- 2.90562 2.95474 2.96439 2.99229 3.07600 Alpha virt. eigenvalues -- 3.08473 3.10430 3.11229 3.13841 3.14201 Alpha virt. eigenvalues -- 3.16778 3.18760 3.23403 3.23916 3.28028 Alpha virt. eigenvalues -- 3.29231 3.29548 3.29818 3.30034 3.31855 Alpha virt. eigenvalues -- 3.32237 3.32893 3.34725 3.35955 3.39041 Alpha virt. eigenvalues -- 3.39259 3.40813 3.43657 3.43927 3.47047 Alpha virt. eigenvalues -- 3.47051 3.47867 3.51200 3.52999 3.55158 Alpha virt. eigenvalues -- 3.56350 3.56515 3.57557 3.58380 3.58925 Alpha virt. eigenvalues -- 3.59177 3.60789 3.62144 3.65149 3.66118 Alpha virt. eigenvalues -- 3.66907 3.67074 3.67609 3.71600 3.74733 Alpha virt. eigenvalues -- 3.75718 3.78855 3.79966 3.81090 3.81185 Alpha virt. eigenvalues -- 3.84413 3.88587 3.90863 3.92833 3.93909 Alpha virt. eigenvalues -- 3.95807 3.96650 3.96776 3.99689 4.12254 Alpha virt. eigenvalues -- 4.13479 4.18256 4.20976 4.27413 4.32112 Alpha virt. eigenvalues -- 4.39823 4.43021 4.55429 4.62461 4.62564 Alpha virt. eigenvalues -- 4.78959 4.83298 5.03066 5.06899 5.06935 Alpha virt. eigenvalues -- 5.08344 5.10936 5.15080 5.26595 5.29260 Alpha virt. eigenvalues -- 5.36053 5.40147 5.83221 5.84116 6.06636 Alpha virt. eigenvalues -- 6.26293 6.79684 6.82296 6.91467 6.91793 Alpha virt. eigenvalues -- 7.03770 7.07073 7.25266 7.25626 7.29517 Alpha virt. eigenvalues -- 7.29606 23.69106 23.91122 23.95825 24.00773 Alpha virt. eigenvalues -- 24.01296 24.10013 24.10967 24.11333 24.14917 Alpha virt. eigenvalues -- 24.27940 35.66453 50.01076 50.08120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.876426 -1.622084 0.019160 -0.067303 0.274655 0.218388 2 C -1.622084 11.586490 -0.265566 -0.044249 -0.426891 -0.309882 3 N 0.019160 -0.265566 6.503890 0.376273 0.068160 -0.030161 4 C -0.067303 -0.044249 0.376273 6.297002 0.413151 -1.856912 5 O 0.274655 -0.426891 0.068160 0.413151 8.125072 -0.015770 6 C 0.218388 -0.309882 -0.030161 -1.856912 -0.015770 8.375498 7 C -0.145397 -0.309738 -0.030203 1.591316 -0.008346 -2.271656 8 C -0.027493 -0.044346 0.376298 -1.058636 0.001176 1.591323 9 O -0.105186 -0.426844 0.068147 0.001181 0.000837 -0.008346 10 H -0.002671 -0.004383 0.002441 0.002784 -0.000026 -0.038241 11 H -0.002677 -0.004381 0.002440 0.002549 -0.000024 -0.038037 12 H 0.004994 -0.004388 0.002457 -0.061099 0.001336 0.444707 13 H 0.004896 -0.004381 0.002426 -0.061679 0.001335 0.445316 14 C -1.051630 -0.171349 0.025860 -0.033077 0.119284 0.008214 15 C 0.818171 -1.131887 0.001216 0.004652 0.004894 0.007641 16 C -2.242059 -0.171510 0.025842 0.020057 0.002031 0.009792 17 C -3.163114 -1.622970 0.019131 -0.027497 -0.105221 -0.145461 18 H -0.006312 -0.110160 0.000555 0.000643 0.000028 -0.001448 19 H -0.006195 0.019833 -0.000034 0.000099 -0.000007 0.000119 20 H 0.015466 0.000544 0.000559 -0.000006 0.000013 -0.000021 21 H -0.066696 0.019830 -0.000034 0.002435 0.000031 0.000170 22 H 0.495256 -0.110105 0.000551 0.011243 -0.011082 0.005600 7 8 9 10 11 12 1 C -0.145397 -0.027493 -0.105186 -0.002671 -0.002677 0.004994 2 C -0.309738 -0.044346 -0.426844 -0.004383 -0.004381 -0.004388 3 N -0.030203 0.376298 0.068147 0.002441 0.002440 0.002457 4 C 1.591316 -1.058636 0.001181 0.002784 0.002549 -0.061099 5 O -0.008346 0.001176 0.000837 -0.000026 -0.000024 0.001336 6 C -2.271656 1.591323 -0.008346 -0.038241 -0.038037 0.444707 7 C 8.375191 -1.856684 -0.015773 0.445409 0.444645 -0.037982 8 C -1.856684 6.296804 0.413151 -0.061771 -0.061032 0.002488 9 O -0.015773 0.413151 8.125044 0.001333 0.001339 -0.000024 10 H 0.445409 -0.061771 0.001333 0.549835 -0.034261 -0.010875 11 H 0.444645 -0.061032 0.001339 -0.034261 0.549872 0.004112 12 H -0.037982 0.002488 -0.000024 -0.010875 0.004112 0.549862 13 H -0.038287 0.002838 -0.000026 0.004105 -0.010876 -0.034260 14 C 0.009763 0.020079 0.002029 -0.000259 -0.000261 0.000409 15 C 0.007642 0.004642 0.004894 0.000045 0.000045 0.000045 16 C 0.008166 -0.033013 0.119235 0.000401 0.000408 -0.000264 17 C 0.218354 -0.067330 0.274646 0.004929 0.004953 -0.002708 18 H 0.005598 0.011240 -0.011075 0.000003 0.000003 -0.000005 19 H 0.000170 0.002434 0.000031 -0.000000 -0.000000 0.000000 20 H -0.000021 -0.000006 0.000013 -0.000000 -0.000000 -0.000000 21 H 0.000119 0.000099 -0.000007 0.000000 0.000000 -0.000000 22 H -0.001448 0.000642 0.000028 -0.000005 -0.000005 0.000003 13 14 15 16 17 18 1 C 0.004896 -1.051630 0.818171 -2.242059 -3.163114 -0.006312 2 C -0.004381 -0.171349 -1.131887 -0.171510 -1.622970 -0.110160 3 N 0.002426 0.025860 0.001216 0.025842 0.019131 0.000555 4 C -0.061679 -0.033077 0.004652 0.020057 -0.027497 0.000643 5 O 0.001335 0.119284 0.004894 0.002031 -0.105221 0.000028 6 C 0.445316 0.008214 0.007641 0.009792 -0.145461 -0.001448 7 C -0.038287 0.009763 0.007642 0.008166 0.218354 0.005598 8 C 0.002838 0.020079 0.004642 -0.033013 -0.067330 0.011240 9 O -0.000026 0.002029 0.004894 0.119235 0.274646 -0.011075 10 H 0.004105 -0.000259 0.000045 0.000401 0.004929 0.000003 11 H -0.010876 -0.000261 0.000045 0.000408 0.004953 0.000003 12 H -0.034260 0.000409 0.000045 -0.000264 -0.002708 -0.000005 13 H 0.549851 0.000401 0.000045 -0.000255 -0.002644 -0.000005 14 C 0.000401 8.529185 -0.176543 1.062810 -2.242642 0.000398 15 C 0.000045 -0.176543 5.601590 -0.176332 0.818263 0.025354 16 C -0.000255 1.062810 -0.176332 8.528037 -1.051102 -0.071963 17 C -0.002644 -2.242642 0.818263 -1.051102 12.877694 0.495280 18 H -0.000005 0.000398 0.025354 -0.071963 0.495280 0.517587 19 H 0.000000 0.020983 -0.072188 0.437502 -0.066694 -0.005551 20 H -0.000000 -0.059166 0.424222 -0.059163 0.015468 -0.000355 21 H -0.000000 0.437508 -0.072188 0.020981 -0.006198 0.000095 22 H 0.000003 -0.072005 0.025347 0.000403 -0.006299 -0.000356 19 20 21 22 1 C -0.006195 0.015466 -0.066696 0.495256 2 C 0.019833 0.000544 0.019830 -0.110105 3 N -0.000034 0.000559 -0.000034 0.000551 4 C 0.000099 -0.000006 0.002435 0.011243 5 O -0.000007 0.000013 0.000031 -0.011082 6 C 0.000119 -0.000021 0.000170 0.005600 7 C 0.000170 -0.000021 0.000119 -0.001448 8 C 0.002434 -0.000006 0.000099 0.000642 9 O 0.000031 0.000013 -0.000007 0.000028 10 H -0.000000 -0.000000 0.000000 -0.000005 11 H -0.000000 -0.000000 0.000000 -0.000005 12 H 0.000000 -0.000000 -0.000000 0.000003 13 H 0.000000 -0.000000 -0.000000 0.000003 14 C 0.020983 -0.059166 0.437508 -0.072005 15 C -0.072188 0.424222 -0.072188 0.025347 16 C 0.437502 -0.059163 0.020981 0.000403 17 C -0.066694 0.015468 -0.006198 -0.006299 18 H -0.005551 -0.000355 0.000095 -0.000356 19 H 0.588781 -0.005549 -0.000462 0.000095 20 H -0.005549 0.588114 -0.005548 -0.000355 21 H -0.000462 -0.005548 0.588784 -0.005551 22 H 0.000095 -0.000355 -0.005551 0.517584 Mulliken charges: 1 1 C -0.218595 2 C 1.158418 3 N -0.169408 4 C 0.487075 5 O -0.444637 6 C -0.390833 7 C -0.390837 8 C 0.487099 9 O -0.444625 10 H 0.141206 11 H 0.141188 12 H 0.141193 13 H 0.141196 14 C -0.429989 15 C -0.119570 16 C -0.430000 17 C -0.218838 18 H 0.150446 19 H 0.086633 20 H 0.085793 21 H 0.086632 22 H 0.150454 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068141 2 C 1.158418 3 N -0.169408 4 C 0.487075 5 O -0.444637 6 C -0.108443 7 C -0.108444 8 C 0.487099 9 O -0.444625 14 C -0.343358 15 C -0.033777 16 C -0.343367 17 C -0.068392 Electronic spatial extent (au): = 3526.9717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4610 Y= -0.0057 Z= 0.8354 Tot= 1.6830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7813 YY= -76.3110 ZZ= -76.4864 XY= -0.3494 XZ= 14.8068 YZ= 0.4864 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4116 YY= -4.1181 ZZ= -4.2935 XY= -0.3494 XZ= 14.8068 YZ= 0.4864 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -118.6530 YYY= -0.1744 ZZZ= -429.9990 XYY= -31.0511 XXY= -2.5206 XXZ= -73.8458 XZZ= -1.7704 YZZ= 3.9054 YYZ= -123.9988 XYZ= 0.9447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1933.7162 YYYY= -98.3376 ZZZZ= -2799.6410 XXXY= -11.9045 XXXZ= -390.3415 YYYX= -8.5545 YYYZ= 21.3733 ZZZX= -399.2561 ZZZY= 39.2157 XXYY= -356.5488 XXZZ= -590.2558 YYZZ= -420.7186 XXYZ= 4.8330 YYXZ= -156.3096 ZZXY= -0.1207 N-N= 7.533696121957D+02 E-N=-2.886843692239D+03 KE= 5.895418473743D+02 B after Tr= -2.280051 0.144739 3.951988 Rot= -0.029932 0.867682 -0.001520 0.496215 Ang= 183.43 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 O,4,B4,3,A3,2,D2,0 C,4,B5,3,A4,2,D3,0 C,6,B6,4,A5,3,D4,0 C,7,B7,6,A6,4,D5,0 O,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,4,D7,0 H,7,B10,6,A9,4,D8,0 H,6,B11,4,A10,3,D9,0 H,6,B12,4,A11,3,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 C,15,B15,14,A14,1,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,16,A18,17,D17,0 H,14,B20,1,A19,2,D18,0 H,1,B21,2,A20,17,D19,0 Variables: B1=1.40165136 B2=1.44548494 B3=1.41724772 B4=1.20526906 B5=1.51590503 B6=1.51925734 B7=1.51591414 B8=1.20526188 B9=1.09087994 B10=1.09089172 B11=1.09088678 B12=1.09087874 B13=1.38951961 B14=1.3882693 B15=1.38826047 B16=1.38954191 B17=1.07522077 B18=1.08352763 B19=1.08328462 B20=1.08352882 B21=1.07521527 A1=120.60065563 A2=124.80099342 A3=126.51479056 A4=109.34050967 A5=105.46160396 A6=105.46112981 A7=124.14482597 A8=113.9225664 A9=113.91605168 A10=108.10705912 A11=108.11273728 A12=120.12225658 A13=121.09379242 A14=118.77284379 A15=121.09405084 A16=119.59676388 A17=120.23731124 A18=120.61344789 A19=118.66857393 A20=120.28009184 D1=0.00008761 D2=0.01106747 D3=-179.98688471 D4=-0.01547662 D5=0.02735962 D6=179.97157973 D7=118.42364564 D8=-118.35985925 D9=122.19195537 D10=-122.2310022 D11=-179.99530065 D12=0.00262503 D13=0.00060933 D14=-0.00027937 D15=179.99907448 D16=179.99731889 D17=-179.99984034 D18=-179.99705343 D19=179.99629411 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C10H9N1O2\BESSELMAN\11- Mar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=C onnectivity\\C10H9O2N N-Phenylsuccinimide C2\\0,1\C,-1.2271833099,-0.0 686142258,2.0775053109\C,-0.0098313116,0.0022382908,1.3863753939\N,1.2 450020332,-0.0022772332,2.1038707658\C,1.3703925147,-0.0753010201,3.51 36706987\O,0.4693333025,-0.1434454314,4.3112433538\C,2.8390124222,-0.0 550591549,3.8887891885\C,3.5920257594,0.036776174,2.5724761367\C,2.523 9810505,0.0660873421,1.4971078094\O,2.7546971128,0.1368873643,0.316254 8775\H,4.199167982,0.9375088599,2.4720868775\H,4.2465814836,-0.8137827 6,2.377153202\H,3.0072269895,0.7925565622,4.554586019\H,3.0555893203,- 0.9587494762,4.4601513197\C,-2.4276379314,-0.0636692895,1.3777560651\C ,-2.4492417668,0.0107580379,-0.0083483693\C,-1.2433848934,0.080856828, -0.6926454508\C,-0.0313641841,0.077314124,-0.013072083\H,0.8883650474, 0.1325119051,-0.5672841808\H,-1.2325617383,0.1396637417,-1.7745219403\ H,-3.3896608199,0.0140670077,-0.5460347236\H,-3.3547909523,-0.11929377 63,1.9357237163\H,-1.2385162504,-0.1270338596,3.1510725382\\Version=ES 64L-G16RevC.01\HF=-591.8888183,-591.8892214,-591.8900618,-591.8909996, -591.8918738,-591.8926019,-591.8931403,-591.8934728,-591.8936093,-591. 8935852,-591.8934514,-591.8932567,-591.8930408,-591.8928415,-591.89270 12,-591.8926524,-591.8927033,-591.8928422,-591.8930408,-591.893259,-59 1.8934551,-591.8935873,-591.8936079,-591.893471,-591.8931403,-591.8925 964,-591.8918457,-591.890934,-591.889969,-591.8891636,-591.8888196,-59 1.889162,-591.8899681,-591.8909345,-591.8918477,-591.8925979,-591.8931 415,-591.8934721,-591.8936082,-591.8935869,-591.893455,-591.8932597,-5 91.8930423,-591.8928429,-591.8927031,-591.8926529,-591.8927014,-591.89 28403,-591.8930395,-591.8932574,-591.8934531,-591.893586,-591.8936075, -591.8934702,-591.8931398,-591.8926031,-591.8918748,-591.8909992,-591. 8900606,-591.889222,-591.8888208\RMSD=3.750e-09,6.816e-09,6.474e-09,5. 556e-09,4.574e-09,6.332e-09,9.519e-09,4.550e-09,4.473e-09,3.214e-09,3. 166e-09,2.716e-09,4.629e-09,2.868e-09,3.373e-09,2.924e-09,7.226e-09,3. 351e-09,2.112e-09,5.858e-09,8.506e-09,1.430e-09,1.356e-09,8.845e-09,7. 623e-09,6.275e-09,1.844e-09,3.919e-09,8.211e-09,3.668e-09,8.980e-09,9. 443e-09,6.059e-09,7.385e-09,4.703e-09,9.441e-09,5.237e-09,5.533e-09,3. 827e-09,9.500e-09,4.984e-09,7.688e-09,3.439e-09,5.805e-09,5.143e-09,5. 826e-09,3.127e-09,8.324e-09,5.825e-09,7.920e-09,3.466e-09,7.312e-09,8. 025e-09,6.802e-09,4.944e-09,7.968e-09,7.604e-09,4.497e-09,3.438e-09,4. 391e-09,4.615e-09\PG=C01 [X(C10H9N1O2)]\\@ The archive entry for this job was punched. There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 1 days 15 hours 3 minutes 21.4 seconds. Elapsed time: 1 days 15 hours 10 minutes 43.0 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 23:55:32 2024.