Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385258/Gau-472669.inp" -scrdir="/scratch/webmo-1704971/385258/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 472670. 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 24-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- C7H13O2N -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 O 5 B6 4 A5 3 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 5 D10 0 H 8 B13 7 A12 5 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 4 A14 5 D13 0 C 2 B16 3 A15 4 D14 0 H 17 B17 2 A16 3 D15 0 H 17 B18 2 A17 3 D16 0 H 17 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50275 B2 1.59566 B3 1.33296 B4 1.47835 B5 1.20941 B6 1.35331 B7 1.44645 B8 1.51302 B9 1.09228 B10 1.08836 B11 1.08836 B12 1.08916 B13 1.08916 B14 1.08234 B15 1.08711 B16 1.50275 B17 1.10139 B18 1.09115 B19 1.09191 B20 1.09191 B21 1.09115 B22 1.10139 A1 107.95761 A2 124.37434 A3 120.73047 A4 126.07564 A5 110.50487 A6 115.99593 A7 107.71785 A8 109.63334 A9 111.35012 A10 111.35012 A11 108.11158 A12 108.11158 A13 122.40773 A14 118.51778 A15 107.95761 A16 112.02732 A17 110.9445 A18 108.6237 A19 108.6237 A20 110.9445 A21 112.02732 D1 -58.91864 D2 -180. D3 0. D4 -180. D5 180. D6 180. D7 -180. D8 -60.73793 D9 60.73793 D10 -58.34249 D11 58.34249 D12 0. D13 0. D14 58.91864 D15 -64.61563 D16 56.51677 D17 175.35083 D18 -175.35083 D19 -56.51677 D20 64.61563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5027 estimate D2E/DX2 ! ! R2 R(1,21) 1.0919 estimate D2E/DX2 ! ! R3 R(1,22) 1.0912 estimate D2E/DX2 ! ! R4 R(1,23) 1.1014 estimate D2E/DX2 ! ! R5 R(2,3) 1.5957 estimate D2E/DX2 ! ! R6 R(2,17) 1.5027 estimate D2E/DX2 ! ! R7 R(3,4) 1.333 estimate D2E/DX2 ! ! R8 R(3,16) 1.0871 estimate D2E/DX2 ! ! R9 R(4,5) 1.4784 estimate D2E/DX2 ! ! R10 R(4,15) 1.0823 estimate D2E/DX2 ! ! R11 R(5,6) 1.2094 estimate D2E/DX2 ! ! R12 R(5,7) 1.3533 estimate D2E/DX2 ! ! R13 R(7,8) 1.4465 estimate D2E/DX2 ! ! R14 R(8,9) 1.513 estimate D2E/DX2 ! ! R15 R(8,13) 1.0892 estimate D2E/DX2 ! ! R16 R(8,14) 1.0892 estimate D2E/DX2 ! ! R17 R(9,10) 1.0923 estimate D2E/DX2 ! ! R18 R(9,11) 1.0884 estimate D2E/DX2 ! ! R19 R(9,12) 1.0884 estimate D2E/DX2 ! ! R20 R(17,18) 1.1014 estimate D2E/DX2 ! ! R21 R(17,19) 1.0912 estimate D2E/DX2 ! ! R22 R(17,20) 1.0919 estimate D2E/DX2 ! ! A1 A(2,1,21) 108.6237 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.9445 estimate D2E/DX2 ! ! A3 A(2,1,23) 112.0273 estimate D2E/DX2 ! ! A4 A(21,1,22) 108.2201 estimate D2E/DX2 ! ! A5 A(21,1,23) 108.6572 estimate D2E/DX2 ! ! A6 A(22,1,23) 108.273 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.9576 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.1181 estimate D2E/DX2 ! ! A9 A(3,2,17) 107.9576 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.3743 estimate D2E/DX2 ! ! A11 A(2,3,16) 117.1079 estimate D2E/DX2 ! ! A12 A(4,3,16) 118.5178 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.7305 estimate D2E/DX2 ! ! A14 A(3,4,15) 122.4077 estimate D2E/DX2 ! ! A15 A(5,4,15) 116.8618 estimate D2E/DX2 ! ! A16 A(4,5,6) 126.0756 estimate D2E/DX2 ! ! A17 A(4,5,7) 110.5049 estimate D2E/DX2 ! ! A18 A(6,5,7) 123.4195 estimate D2E/DX2 ! ! A19 A(5,7,8) 115.9959 estimate D2E/DX2 ! ! A20 A(7,8,9) 107.7179 estimate D2E/DX2 ! ! A21 A(7,8,13) 108.1116 estimate D2E/DX2 ! ! A22 A(7,8,14) 108.1116 estimate D2E/DX2 ! ! A23 A(9,8,13) 112.3689 estimate D2E/DX2 ! ! A24 A(9,8,14) 112.3689 estimate D2E/DX2 ! ! A25 A(13,8,14) 108.0018 estimate D2E/DX2 ! ! A26 A(8,9,10) 109.6333 estimate D2E/DX2 ! ! A27 A(8,9,11) 111.3501 estimate D2E/DX2 ! ! A28 A(8,9,12) 111.3501 estimate D2E/DX2 ! ! A29 A(10,9,11) 107.8464 estimate D2E/DX2 ! ! A30 A(10,9,12) 107.8464 estimate D2E/DX2 ! ! A31 A(11,9,12) 108.6864 estimate D2E/DX2 ! ! A32 A(2,17,18) 112.0273 estimate D2E/DX2 ! ! A33 A(2,17,19) 110.9445 estimate D2E/DX2 ! ! A34 A(2,17,20) 108.6237 estimate D2E/DX2 ! ! A35 A(18,17,19) 108.273 estimate D2E/DX2 ! ! A36 A(18,17,20) 108.6572 estimate D2E/DX2 ! ! A37 A(19,17,20) 108.2201 estimate D2E/DX2 ! ! D1 D(21,1,2,3) -175.3508 estimate D2E/DX2 ! ! D2 D(21,1,2,17) 67.5607 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -56.5168 estimate D2E/DX2 ! ! D4 D(22,1,2,17) -173.6053 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 64.6156 estimate D2E/DX2 ! ! D6 D(23,1,2,17) -52.4729 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -58.9186 estimate D2E/DX2 ! ! D8 D(1,2,3,16) 121.0814 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 58.9186 estimate D2E/DX2 ! ! D10 D(17,2,3,16) -121.0814 estimate D2E/DX2 ! ! D11 D(1,2,17,18) 52.4729 estimate D2E/DX2 ! ! D12 D(1,2,17,19) 173.6053 estimate D2E/DX2 ! ! D13 D(1,2,17,20) -67.5607 estimate D2E/DX2 ! ! D14 D(3,2,17,18) -64.6156 estimate D2E/DX2 ! ! D15 D(3,2,17,19) 56.5168 estimate D2E/DX2 ! ! D16 D(3,2,17,20) 175.3508 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,4,15) 0.0 estimate D2E/DX2 ! ! D19 D(16,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(16,3,4,15) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,7) 180.0 estimate D2E/DX2 ! ! D23 D(15,4,5,6) -180.0 estimate D2E/DX2 ! ! D24 D(15,4,5,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 180.0 estimate D2E/DX2 ! ! D26 D(6,5,7,8) 0.0 estimate D2E/DX2 ! ! D27 D(5,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(5,7,8,13) -58.3425 estimate D2E/DX2 ! ! D29 D(5,7,8,14) 58.3425 estimate D2E/DX2 ! ! D30 D(7,8,9,10) -180.0 estimate D2E/DX2 ! ! D31 D(7,8,9,11) -60.7379 estimate D2E/DX2 ! ! D32 D(7,8,9,12) 60.7379 estimate D2E/DX2 ! ! D33 D(13,8,9,10) 61.028 estimate D2E/DX2 ! ! D34 D(13,8,9,11) -179.7099 estimate D2E/DX2 ! ! D35 D(13,8,9,12) -58.2341 estimate D2E/DX2 ! ! D36 D(14,8,9,10) -61.028 estimate D2E/DX2 ! ! D37 D(14,8,9,11) 58.2341 estimate D2E/DX2 ! ! D38 D(14,8,9,12) 179.7099 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 107 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.502745 3 6 0 1.517924 0.000000 1.994707 4 6 0 2.408964 -0.942235 1.686434 5 6 0 3.797498 -0.861768 2.187451 6 8 0 4.252026 0.012461 2.888731 7 8 0 4.520728 -1.919359 1.751694 8 6 0 5.903423 -1.959290 2.174525 9 6 0 6.528672 -3.205700 1.587364 10 1 0 7.576916 -3.267090 1.888202 11 1 0 6.027097 -4.104691 1.940575 12 1 0 6.494105 -3.191627 0.499648 13 1 0 6.389982 -1.048662 1.827693 14 1 0 5.924640 -1.958469 3.263480 15 1 0 2.161382 -1.794115 1.066388 16 1 0 1.835126 0.828762 2.622669 17 6 0 -0.646557 -1.264108 1.994920 18 1 0 -0.196145 -2.161650 1.542586 19 1 0 -0.562289 -1.348602 3.079527 20 1 0 -1.706967 -1.237097 1.735947 21 1 0 -1.031328 0.083870 -0.348702 22 1 0 0.562206 0.849941 -0.390047 23 1 0 0.437688 -0.922419 -0.413075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.502745 0.000000 3 C 2.506581 1.595657 0.000000 4 C 3.087875 2.593194 1.332963 0.000000 5 C 4.466383 3.953791 2.444638 1.478351 0.000000 6 O 5.140491 4.472229 2.876586 2.398717 1.209408 7 O 5.214341 4.917611 3.572090 2.327784 1.353308 8 C 6.589216 6.256237 4.806636 3.672040 2.374792 9 C 7.444448 7.273736 5.962386 4.701605 3.648758 10 H 8.464563 8.260272 6.884518 5.670395 4.489890 11 H 7.545875 7.305210 6.097874 4.812131 3.943172 12 H 7.253243 7.305210 6.097874 4.812131 3.943172 13 H 6.728448 6.483606 4.986435 3.984945 2.623990 14 H 7.041823 6.483606 4.986435 3.984945 2.623990 15 H 3.004597 2.842680 2.120062 1.082336 2.191558 16 H 3.306498 2.304076 1.087106 2.083808 2.626445 17 C 2.448614 1.502745 2.506581 3.087875 4.466383 18 H 2.662851 2.170897 2.795564 2.879975 4.249086 19 H 3.408575 2.149683 2.706076 3.306688 4.476668 20 H 2.730871 2.120973 3.463710 4.126776 5.535690 21 H 1.091909 2.120973 3.463710 4.126776 5.535690 22 H 1.091152 2.149683 2.706076 3.306688 4.476668 23 H 1.101389 2.170897 2.795564 2.879975 4.249086 6 7 8 9 10 6 O 0.000000 7 O 2.257650 0.000000 8 C 2.669270 1.446452 0.000000 9 C 4.151294 2.390297 1.513022 0.000000 10 H 4.776129 3.342947 2.143105 1.092284 0.000000 11 H 4.582666 2.660921 2.161660 1.088357 1.762457 12 H 4.582666 2.660921 2.161660 1.088357 1.762457 13 H 2.612019 2.063492 1.089162 2.174812 2.516723 14 H 2.612019 2.063492 1.089162 2.174812 2.516723 15 H 3.309901 2.460049 3.906164 4.619222 5.672128 16 H 2.564866 3.939952 4.952282 6.275199 7.091092 17 C 5.140491 5.214341 6.589216 7.444448 8.464563 18 H 5.130799 4.727719 6.135554 6.805528 7.858875 19 H 5.006648 5.284503 6.557240 7.480448 8.446686 20 H 6.196765 6.264975 7.657149 8.468957 9.504447 21 H 6.196765 6.264975 7.657149 8.468957 9.504447 22 H 5.006648 5.284503 6.557240 7.480448 8.446686 23 H 5.130799 4.727719 6.135554 6.805528 7.858875 11 12 13 14 15 11 H 0.000000 12 H 1.768631 0.000000 13 H 3.079568 2.523261 0.000000 14 H 2.523261 3.079568 1.762322 0.000000 15 H 4.587670 4.587670 4.360772 4.360772 0.000000 16 H 6.509749 6.509749 4.990332 4.990332 3.067236 17 C 7.253243 7.545875 7.041823 6.728448 3.004597 18 H 6.531657 6.848943 6.685589 6.361350 2.433061 19 H 7.232790 7.735969 7.070440 6.518131 3.416079 20 H 8.251104 8.520927 8.099660 7.816339 3.965186 21 H 8.520927 8.251104 7.816339 8.099660 3.965186 22 H 7.735969 7.232790 6.518131 7.070440 3.416079 23 H 6.848943 6.531658 6.361350 6.685589 2.433061 16 17 18 19 20 16 H 0.000000 17 C 3.306498 0.000000 18 H 3.772957 1.101389 0.000000 19 H 3.270663 1.091152 1.776878 0.000000 20 H 4.195292 1.091909 1.781788 1.768594 0.000000 21 H 4.195292 2.730871 3.052353 3.744960 2.558751 22 H 3.270663 3.408575 3.657848 4.258641 3.744960 23 H 3.772957 2.662851 2.400427 3.657848 3.052353 21 22 23 21 H 0.000000 22 H 1.768594 0.000000 23 H 1.781788 1.776878 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C5H3NO2),X(C2H10)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850378 3.162556 1.224307 2 7 0 -0.012606 3.041833 -0.000000 3 6 0 -0.665609 1.585912 0.000000 4 6 0 0.030241 0.448993 -0.000000 5 6 0 -0.659261 -0.858718 0.000000 6 8 0 -1.856078 -1.032777 0.000000 7 8 0 0.240899 -1.869239 0.000000 8 6 0 -0.308195 -3.207417 0.000000 9 6 0 0.850378 -4.180528 -0.000000 10 1 0 0.469740 -5.204344 0.000000 11 1 0 1.472462 -4.055958 -0.884315 12 1 0 1.472462 -4.055958 0.884315 13 1 0 -0.939371 -3.314409 0.881161 14 1 0 -0.939371 -3.314409 -0.881161 15 1 0 1.112432 0.431255 -0.000000 16 1 0 -1.751274 1.529947 0.000000 17 6 0 0.850378 3.162556 -1.224307 18 1 0 1.701578 2.464031 -1.200213 19 1 0 0.272978 2.967179 -2.129321 20 1 0 1.236808 4.182313 -1.279375 21 1 0 1.236808 4.182313 1.279375 22 1 0 0.272978 2.967179 2.129321 23 1 0 1.701578 2.464031 1.200213 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0949822 0.4924091 0.4676340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 242 symmetry adapted cartesian basis functions of A' symmetry. There are 126 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.9104976272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 17 SFac= 1.83D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.79D-06 NBF= 224 124 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 224 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 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) = -479.885358157 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17144 -19.11103 -14.33460 -10.30494 -10.23151 Alpha occ. eigenvalues -- -10.22603 -10.19668 -10.19667 -10.19041 -10.17268 Alpha occ. eigenvalues -- -1.10967 -1.02300 -0.90623 -0.80342 -0.77262 Alpha occ. eigenvalues -- -0.70803 -0.67762 -0.63711 -0.59231 -0.55554 Alpha occ. eigenvalues -- -0.52912 -0.50110 -0.48310 -0.47098 -0.44832 Alpha occ. eigenvalues -- -0.44629 -0.43242 -0.42323 -0.41237 -0.40391 Alpha occ. eigenvalues -- -0.40239 -0.37548 -0.37325 -0.36426 -0.35541 Alpha occ. eigenvalues -- -0.31136 -0.28805 -0.28700 -0.24390 Alpha virt. eigenvalues -- -0.05784 -0.00069 0.00831 0.02295 0.02533 Alpha virt. eigenvalues -- 0.03004 0.03535 0.03972 0.04902 0.05426 Alpha virt. eigenvalues -- 0.05860 0.06238 0.06418 0.06676 0.07915 Alpha virt. eigenvalues -- 0.07925 0.08325 0.08883 0.09983 0.11162 Alpha virt. eigenvalues -- 0.11280 0.12410 0.12529 0.12871 0.13432 Alpha virt. eigenvalues -- 0.14783 0.14881 0.15831 0.16275 0.16997 Alpha virt. eigenvalues -- 0.17309 0.18538 0.18605 0.19250 0.19641 Alpha virt. eigenvalues -- 0.20070 0.20526 0.21353 0.22182 0.22314 Alpha virt. eigenvalues -- 0.22951 0.23092 0.23737 0.23908 0.25216 Alpha virt. eigenvalues -- 0.25438 0.25665 0.26282 0.26655 0.26901 Alpha virt. eigenvalues -- 0.29166 0.29329 0.29833 0.30812 0.31062 Alpha virt. eigenvalues -- 0.32761 0.33901 0.35465 0.36306 0.37634 Alpha virt. eigenvalues -- 0.38390 0.39240 0.40064 0.40076 0.42199 Alpha virt. eigenvalues -- 0.43767 0.46292 0.46894 0.48239 0.48829 Alpha virt. eigenvalues -- 0.48845 0.49616 0.51260 0.52248 0.54674 Alpha virt. eigenvalues -- 0.54848 0.55676 0.55768 0.58219 0.58545 Alpha virt. eigenvalues -- 0.59450 0.60477 0.61218 0.61473 0.61716 Alpha virt. eigenvalues -- 0.62095 0.63382 0.64071 0.65146 0.65464 Alpha virt. eigenvalues -- 0.66593 0.69229 0.69884 0.70015 0.70293 Alpha virt. eigenvalues -- 0.71083 0.71426 0.71937 0.72254 0.73772 Alpha virt. eigenvalues -- 0.76927 0.78254 0.79830 0.81102 0.82695 Alpha virt. eigenvalues -- 0.82978 0.83884 0.86456 0.87412 0.89160 Alpha virt. eigenvalues -- 0.89272 0.90337 0.91928 0.92391 0.94170 Alpha virt. eigenvalues -- 0.98588 1.00621 1.01124 1.02347 1.04095 Alpha virt. eigenvalues -- 1.05548 1.06456 1.07478 1.10962 1.11832 Alpha virt. eigenvalues -- 1.12012 1.14216 1.15288 1.16925 1.17247 Alpha virt. eigenvalues -- 1.18282 1.18756 1.20996 1.21070 1.21810 Alpha virt. eigenvalues -- 1.23639 1.26505 1.28797 1.29156 1.31031 Alpha virt. eigenvalues -- 1.33035 1.33445 1.36227 1.38372 1.42871 Alpha virt. eigenvalues -- 1.44462 1.45087 1.45953 1.48597 1.50279 Alpha virt. eigenvalues -- 1.53125 1.54702 1.55386 1.58289 1.58480 Alpha virt. eigenvalues -- 1.62883 1.67983 1.70392 1.71873 1.72659 Alpha virt. eigenvalues -- 1.74772 1.74852 1.75367 1.77970 1.80412 Alpha virt. eigenvalues -- 1.83252 1.83641 1.84537 1.85854 1.89019 Alpha virt. eigenvalues -- 1.89031 1.90310 1.93442 1.95911 1.98478 Alpha virt. eigenvalues -- 2.01202 2.04140 2.11689 2.13399 2.15983 Alpha virt. eigenvalues -- 2.17661 2.18272 2.22082 2.22409 2.22468 Alpha virt. eigenvalues -- 2.23167 2.25079 2.29130 2.29791 2.30968 Alpha virt. eigenvalues -- 2.33184 2.34513 2.35160 2.36428 2.37111 Alpha virt. eigenvalues -- 2.38906 2.38927 2.40472 2.42053 2.46722 Alpha virt. eigenvalues -- 2.49338 2.49917 2.55193 2.63669 2.65325 Alpha virt. eigenvalues -- 2.65940 2.66790 2.68383 2.69389 2.71191 Alpha virt. eigenvalues -- 2.74387 2.76358 2.77852 2.77988 2.80015 Alpha virt. eigenvalues -- 2.85037 2.87678 2.88315 2.88676 2.89260 Alpha virt. eigenvalues -- 2.96196 2.98437 3.12702 3.14189 3.16047 Alpha virt. eigenvalues -- 3.17394 3.17413 3.18364 3.22403 3.22674 Alpha virt. eigenvalues -- 3.23327 3.24748 3.30595 3.32765 3.33435 Alpha virt. eigenvalues -- 3.33909 3.35269 3.37362 3.38636 3.39323 Alpha virt. eigenvalues -- 3.40786 3.41752 3.42478 3.46155 3.47128 Alpha virt. eigenvalues -- 3.48965 3.50827 3.52410 3.54435 3.56239 Alpha virt. eigenvalues -- 3.59466 3.60083 3.63889 3.64839 3.65311 Alpha virt. eigenvalues -- 3.67974 3.68798 3.73703 3.73953 3.79358 Alpha virt. eigenvalues -- 3.85586 3.88984 4.00113 4.03765 4.08839 Alpha virt. eigenvalues -- 4.18430 4.18844 4.20825 4.22159 4.22816 Alpha virt. eigenvalues -- 4.22866 4.23212 4.28099 4.40729 4.50244 Alpha virt. eigenvalues -- 4.62180 4.82170 4.89516 5.00330 5.07066 Alpha virt. eigenvalues -- 5.18400 5.25273 5.29562 5.30459 5.33243 Alpha virt. eigenvalues -- 5.42939 5.49571 5.82538 6.10995 6.77543 Alpha virt. eigenvalues -- 6.89712 6.94339 7.00352 7.04920 7.11874 Alpha virt. eigenvalues -- 7.22936 7.27171 7.45323 7.51240 23.77413 Alpha virt. eigenvalues -- 23.92311 23.95263 24.01451 24.02110 24.09637 Alpha virt. eigenvalues -- 24.22980 35.51381 50.00391 50.03614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046091 0.278336 -0.270889 0.110871 -0.065149 0.000504 2 N 0.278336 6.619874 0.296966 -0.051656 0.035325 0.002182 3 C -0.270889 0.296966 6.159237 -0.060820 0.093422 -0.044387 4 C 0.110871 -0.051656 -0.060820 7.232567 -1.455014 0.128011 5 C -0.065149 0.035325 0.093422 -1.455014 6.486732 0.299982 6 O 0.000504 0.002182 -0.044387 0.128011 0.299982 8.215035 7 O -0.001497 -0.001883 0.039032 -0.131335 0.182165 -0.072313 8 C -0.002857 0.000546 -0.033025 -0.314724 -0.000784 -0.074944 9 C 0.000371 -0.000089 0.007157 -0.026515 0.074729 0.004433 10 H 0.000001 0.000000 0.000127 0.001854 0.006778 0.000424 11 H -0.000015 -0.000002 -0.000433 -0.000029 -0.004337 -0.000187 12 H 0.000019 -0.000002 -0.000433 -0.000029 -0.004337 -0.000187 13 H -0.000034 -0.000014 -0.000860 0.011538 -0.011546 -0.000026 14 H 0.000034 -0.000014 -0.000860 0.011538 -0.011546 -0.000026 15 H -0.000607 0.001626 -0.084023 0.342753 0.057496 0.002603 16 H 0.009410 -0.035899 0.349857 0.004526 -0.011234 0.006284 17 C -0.091437 0.278336 -0.270889 0.110871 -0.065149 0.000504 18 H -0.010552 -0.019395 0.010184 -0.046074 0.030340 -0.000100 19 H 0.007788 -0.043352 0.007903 0.003439 -0.007558 0.000025 20 H 0.003105 -0.050612 0.010144 0.006093 -0.003010 0.000001 21 H 0.404573 -0.050612 0.010144 0.006093 -0.003010 0.000001 22 H 0.412591 -0.043352 0.007903 0.003439 -0.007558 0.000025 23 H 0.394914 -0.019395 0.010184 -0.046074 0.030340 -0.000100 7 8 9 10 11 12 1 C -0.001497 -0.002857 0.000371 0.000001 -0.000015 0.000019 2 N -0.001883 0.000546 -0.000089 0.000000 -0.000002 -0.000002 3 C 0.039032 -0.033025 0.007157 0.000127 -0.000433 -0.000433 4 C -0.131335 -0.314724 -0.026515 0.001854 -0.000029 -0.000029 5 C 0.182165 -0.000784 0.074729 0.006778 -0.004337 -0.004337 6 O -0.072313 -0.074944 0.004433 0.000424 -0.000187 -0.000187 7 O 8.373988 0.145849 -0.048610 0.011069 -0.001543 -0.001543 8 C 0.145849 5.268266 0.085587 -0.053992 -0.029949 -0.029949 9 C -0.048610 0.085587 5.233922 0.411961 0.413933 0.413933 10 H 0.011069 -0.053992 0.411961 0.554966 -0.027406 -0.027406 11 H -0.001543 -0.029949 0.413933 -0.027406 0.557701 -0.031498 12 H -0.001543 -0.029949 0.413933 -0.027406 -0.031498 0.557701 13 H -0.038078 0.433039 -0.041242 -0.003283 0.006803 -0.007163 14 H -0.038078 0.433039 -0.041242 -0.003283 -0.007163 0.006803 15 H 0.009842 0.009115 -0.000580 -0.000003 -0.000004 -0.000004 16 H -0.000394 0.000754 0.000008 -0.000000 0.000000 0.000000 17 C -0.001497 -0.002857 0.000371 0.000001 0.000019 -0.000015 18 H 0.000063 0.000379 0.000154 -0.000000 0.000000 0.000000 19 H -0.000008 -0.000080 -0.000013 0.000000 -0.000000 0.000000 20 H -0.000004 -0.000017 -0.000007 0.000000 -0.000000 0.000000 21 H -0.000004 -0.000017 -0.000007 0.000000 0.000000 -0.000000 22 H -0.000008 -0.000080 -0.000013 0.000000 0.000000 -0.000000 23 H 0.000063 0.000379 0.000154 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000034 0.000034 -0.000607 0.009410 -0.091437 -0.010552 2 N -0.000014 -0.000014 0.001626 -0.035899 0.278336 -0.019395 3 C -0.000860 -0.000860 -0.084023 0.349857 -0.270889 0.010184 4 C 0.011538 0.011538 0.342753 0.004526 0.110871 -0.046074 5 C -0.011546 -0.011546 0.057496 -0.011234 -0.065149 0.030340 6 O -0.000026 -0.000026 0.002603 0.006284 0.000504 -0.000100 7 O -0.038078 -0.038078 0.009842 -0.000394 -0.001497 0.000063 8 C 0.433039 0.433039 0.009115 0.000754 -0.002857 0.000379 9 C -0.041242 -0.041242 -0.000580 0.000008 0.000371 0.000154 10 H -0.003283 -0.003283 -0.000003 -0.000000 0.000001 -0.000000 11 H 0.006803 -0.007163 -0.000004 0.000000 0.000019 0.000000 12 H -0.007163 0.006803 -0.000004 0.000000 -0.000015 0.000000 13 H 0.564188 -0.042130 0.000039 0.000007 0.000034 -0.000000 14 H -0.042130 0.564188 0.000039 0.000007 -0.000034 0.000001 15 H 0.000039 0.000039 0.554039 0.006799 -0.000607 0.000328 16 H 0.000007 0.000007 0.006799 0.523968 0.009410 -0.000740 17 C 0.000034 -0.000034 -0.000607 0.009410 5.046091 0.394914 18 H -0.000000 0.000001 0.000328 -0.000740 0.394914 0.601595 19 H -0.000000 0.000000 0.000132 0.001167 0.412591 -0.039810 20 H -0.000000 0.000000 -0.000284 -0.000202 0.404573 -0.040586 21 H 0.000000 -0.000000 -0.000284 -0.000202 0.003105 -0.002648 22 H 0.000000 -0.000000 0.000132 0.001167 0.007788 -0.000567 23 H 0.000001 -0.000000 0.000328 -0.000740 -0.010552 0.012770 19 20 21 22 23 1 C 0.007788 0.003105 0.404573 0.412591 0.394914 2 N -0.043352 -0.050612 -0.050612 -0.043352 -0.019395 3 C 0.007903 0.010144 0.010144 0.007903 0.010184 4 C 0.003439 0.006093 0.006093 0.003439 -0.046074 5 C -0.007558 -0.003010 -0.003010 -0.007558 0.030340 6 O 0.000025 0.000001 0.000001 0.000025 -0.000100 7 O -0.000008 -0.000004 -0.000004 -0.000008 0.000063 8 C -0.000080 -0.000017 -0.000017 -0.000080 0.000379 9 C -0.000013 -0.000007 -0.000007 -0.000013 0.000154 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000132 -0.000284 -0.000284 0.000132 0.000328 16 H 0.001167 -0.000202 -0.000202 0.001167 -0.000740 17 C 0.412591 0.404573 0.003105 0.007788 -0.010552 18 H -0.039810 -0.040586 -0.002648 -0.000567 0.012770 19 H 0.550822 -0.021499 0.000204 -0.000336 -0.000567 20 H -0.021499 0.571599 0.003969 0.000204 -0.002648 21 H 0.000204 0.003969 0.571599 -0.021499 -0.040586 22 H -0.000336 0.000204 -0.021499 0.550822 -0.039810 23 H -0.000567 -0.002648 -0.040586 -0.039810 0.601595 Mulliken charges: 1 1 C -0.225571 2 N -0.196914 3 C -0.235642 4 C 0.158678 5 C 0.352921 6 O -0.467745 7 O -0.425280 8 C 0.166323 9 C -0.488392 10 H 0.128193 11 H 0.124110 12 H 0.124110 13 H 0.128726 14 H 0.128726 15 H 0.101124 16 H 0.136046 17 C -0.225571 18 H 0.109746 19 H 0.129153 20 H 0.119179 21 H 0.119179 22 H 0.129153 23 H 0.109746 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.132508 2 N -0.196914 3 C -0.099596 4 C 0.259802 5 C 0.352921 6 O -0.467745 7 O -0.425280 8 C 0.423775 9 C -0.111979 17 C 0.132508 Electronic spatial extent (au): = 2494.7481 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6399 Y= -0.7505 Z= 0.0000 Tot= 2.7445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3807 YY= -54.7217 ZZ= -60.2261 XY= 2.1673 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6045 YY= 6.0545 ZZ= 0.5501 XY= 2.1673 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9432 YYY= -53.4155 ZZZ= 0.0000 XYY= 13.3452 XXY= 4.8408 XXZ= 0.0000 XZZ= -2.0522 YZZ= 0.2858 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.3615 YYYY= -2639.6194 ZZZZ= -234.9340 XXXY= -104.9286 XXXZ= 0.0000 YYYX= -2.1118 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -529.1858 XXZZ= -102.4436 YYZZ= -478.3463 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.0650 N-N= 5.219104976272D+02 E-N=-2.163344605225D+03 KE= 4.776284871102D+02 Symmetry A' KE= 4.209100611032D+02 Symmetry A" KE= 5.671842600695D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143671 -0.001842909 0.013711603 2 7 0.052284784 -0.014848828 0.007536437 3 6 -0.041748292 -0.004413411 -0.016327323 4 6 -0.008153947 0.003305057 -0.000548415 5 6 0.002497881 -0.000193771 0.000686782 6 8 -0.000661505 -0.000143824 -0.000305531 7 8 -0.002194297 0.000317524 -0.000509973 8 6 -0.001517951 -0.000815210 -0.001008540 9 6 0.002388628 0.001241957 0.001561143 10 1 0.000241594 0.000420567 0.000344799 11 1 -0.001581978 -0.001324639 0.000465937 12 1 -0.000799767 0.000204691 -0.001947536 13 1 0.001496870 0.000776207 -0.000040838 14 1 0.001058948 -0.000079992 0.001310349 15 1 0.000343135 -0.000561417 -0.000244539 16 1 -0.007737736 0.001073612 -0.001827507 17 6 0.006525507 0.010634455 -0.005979224 18 1 -0.001772548 0.000674531 0.000836270 19 1 0.001007480 0.003162540 -0.000969329 20 1 0.000334734 0.000974079 -0.000966761 21 1 -0.000393461 -0.000449641 0.001280045 22 1 -0.000412280 0.000386714 0.003411268 23 1 -0.001349469 0.001501708 -0.000469118 ------------------------------------------------------------------- Cartesian Forces: Max 0.052284784 RMS 0.009043388 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059292805 RMS 0.006800357 Search for a saddle point. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00333 0.00333 0.00594 0.01052 Eigenvalues --- 0.01077 0.01454 0.01621 0.02067 0.02309 Eigenvalues --- 0.02976 0.03418 0.05364 0.05596 0.05605 Eigenvalues --- 0.05831 0.06889 0.06889 0.07263 0.07263 Eigenvalues --- 0.11342 0.13606 0.15728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17072 Eigenvalues --- 0.21936 0.22000 0.22000 0.24107 0.25000 Eigenvalues --- 0.25000 0.25000 0.31049 0.32091 0.32091 Eigenvalues --- 0.33529 0.33529 0.34550 0.34593 0.34593 Eigenvalues --- 0.34680 0.34680 0.34759 0.34910 0.34910 Eigenvalues --- 0.35003 0.35003 0.35149 0.35714 0.38713 Eigenvalues --- 0.54324 0.58811 1.00235 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D13 1 0.50000 0.50000 0.50000 0.50000 0.00000 D12 D11 D1 D3 D5 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.300010000D-03 Lambda=-1.75033108D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10241861 RMS(Int)= 0.00481893 Iteration 2 RMS(Cart)= 0.00853096 RMS(Int)= 0.00014434 Iteration 3 RMS(Cart)= 0.00001836 RMS(Int)= 0.00014378 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014378 ClnCor: largest displacement from symmetrization is 6.50D-01 for atom 22. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83978 -0.01793 0.00000 -0.05299 -0.05299 2.78678 R2 2.06341 -0.00007 0.00000 -0.00020 -0.00020 2.06321 R3 2.06198 -0.00113 0.00000 -0.00310 -0.00310 2.05888 R4 2.08132 -0.00162 0.00000 -0.00459 -0.00459 2.07674 R5 3.01535 -0.05929 0.00000 -0.22931 -0.22931 2.78604 R6 2.83978 -0.01793 0.00000 -0.05299 -0.05299 2.78678 R7 2.51894 -0.00677 0.00000 -0.01118 -0.01118 2.50776 R8 2.05433 -0.00249 0.00000 -0.00676 -0.00676 2.04757 R9 2.79368 0.00108 0.00000 0.00296 0.00296 2.79664 R10 2.04532 0.00050 0.00000 0.00134 0.00134 2.04666 R11 2.28545 -0.00053 0.00000 -0.00052 -0.00052 2.28493 R12 2.55738 -0.00112 0.00000 -0.00200 -0.00200 2.55538 R13 2.73340 0.00142 0.00000 0.00350 0.00350 2.73690 R14 2.85920 -0.00051 0.00000 -0.00155 -0.00155 2.85765 R15 2.05822 0.00133 0.00000 0.00363 0.00363 2.06185 R16 2.05822 0.00133 0.00000 0.00363 0.00363 2.06185 R17 2.06412 0.00030 0.00000 0.00084 0.00084 2.06495 R18 2.05670 0.00197 0.00000 0.00537 0.00537 2.06207 R19 2.05670 0.00197 0.00000 0.00537 0.00537 2.06207 R20 2.08132 -0.00162 0.00000 -0.00459 -0.00459 2.07674 R21 2.06198 -0.00113 0.00000 -0.00310 -0.00310 2.05888 R22 2.06341 -0.00007 0.00000 -0.00020 -0.00020 2.06321 A1 1.89584 -0.00174 0.00000 -0.01119 -0.01131 1.88453 A2 1.93635 -0.00478 0.00000 -0.02782 -0.02788 1.90846 A3 1.95525 0.00313 0.00000 0.02000 0.02008 1.97533 A4 1.88880 0.00214 0.00000 0.00734 0.00705 1.89584 A5 1.89643 -0.00018 0.00000 0.00095 0.00098 1.89741 A6 1.88972 0.00150 0.00000 0.01096 0.01108 1.90080 A7 1.88422 0.00134 0.00000 0.02295 0.02229 1.90650 A8 1.90447 0.00050 0.00000 0.01667 0.01597 1.92044 A9 1.88422 0.00134 0.00000 0.02295 0.02229 1.90650 A10 2.17074 0.00108 0.00000 0.00455 0.00455 2.17529 A11 2.04392 -0.00837 0.00000 -0.04640 -0.04640 1.99752 A12 2.06853 0.00729 0.00000 0.04185 0.04185 2.11037 A13 2.10714 -0.00122 0.00000 -0.00513 -0.00513 2.10202 A14 2.13642 0.00111 0.00000 0.00538 0.00538 2.14180 A15 2.03962 0.00011 0.00000 -0.00025 -0.00025 2.03937 A16 2.20044 -0.00046 0.00000 -0.00173 -0.00173 2.19870 A17 1.92867 -0.00026 0.00000 -0.00098 -0.00098 1.92769 A18 2.15408 0.00073 0.00000 0.00271 0.00271 2.15679 A19 2.02451 0.00000 0.00000 0.00001 0.00001 2.02452 A20 1.88003 -0.00046 0.00000 -0.00076 -0.00076 1.87927 A21 1.88690 0.00077 0.00000 0.00668 0.00668 1.89358 A22 1.88690 0.00077 0.00000 0.00668 0.00668 1.89358 A23 1.96121 -0.00045 0.00000 -0.00440 -0.00442 1.95679 A24 1.96121 -0.00045 0.00000 -0.00440 -0.00442 1.95679 A25 1.88499 -0.00008 0.00000 -0.00283 -0.00288 1.88211 A26 1.91346 -0.00036 0.00000 -0.00074 -0.00074 1.91273 A27 1.94343 -0.00056 0.00000 -0.00381 -0.00382 1.93960 A28 1.94343 -0.00056 0.00000 -0.00381 -0.00382 1.93960 A29 1.88227 0.00067 0.00000 0.00501 0.00501 1.88728 A30 1.88227 0.00067 0.00000 0.00501 0.00501 1.88728 A31 1.89694 0.00023 0.00000 -0.00108 -0.00110 1.89583 A32 1.95525 0.00313 0.00000 0.02000 0.02008 1.97533 A33 1.93635 -0.00478 0.00000 -0.02782 -0.02788 1.90846 A34 1.89584 -0.00174 0.00000 -0.01119 -0.01131 1.88453 A35 1.88972 0.00150 0.00000 0.01096 0.01108 1.90080 A36 1.89643 -0.00018 0.00000 0.00095 0.00098 1.89741 A37 1.88880 0.00214 0.00000 0.00734 0.00705 1.89584 D1 -3.06045 0.00178 0.00000 0.02424 0.02419 -3.03626 D2 1.17916 -0.00083 0.00000 -0.02480 -0.02502 1.15414 D3 -0.98640 0.00048 0.00000 0.00970 0.00995 -0.97646 D4 -3.02998 -0.00213 0.00000 -0.03934 -0.03926 -3.06924 D5 1.12776 0.00121 0.00000 0.01799 0.01804 1.14579 D6 -0.91582 -0.00141 0.00000 -0.03105 -0.03117 -0.94699 D7 -1.02832 -0.00102 0.00000 -0.16137 -0.16154 -1.18987 D8 2.11327 -0.00102 0.00000 -0.16137 -0.16154 1.95173 D9 1.02832 0.00102 0.00000 -0.11701 -0.11685 0.91148 D10 -2.11327 0.00102 0.00000 -0.11701 -0.11685 -2.23012 D11 0.91582 0.00141 0.00000 0.03105 0.03117 0.94699 D12 3.02998 0.00213 0.00000 0.03934 0.03926 3.06924 D13 -1.17916 0.00083 0.00000 0.02480 0.02502 -1.15414 D14 -1.12776 -0.00121 0.00000 -0.01799 -0.01804 -1.14579 D15 0.98640 -0.00048 0.00000 -0.00970 -0.00995 0.97646 D16 3.06045 -0.00178 0.00000 -0.02424 -0.02419 3.03626 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.01827 -0.00036 0.00000 -0.00187 -0.00189 -1.02016 D29 1.01827 0.00036 0.00000 0.00187 0.00189 1.02016 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.06008 0.00025 0.00000 0.00335 0.00335 -1.05673 D32 1.06008 -0.00025 0.00000 -0.00335 -0.00335 1.05673 D33 1.06514 -0.00039 0.00000 -0.00513 -0.00512 1.06002 D34 -3.13653 -0.00014 0.00000 -0.00178 -0.00178 -3.13831 D35 -1.01638 -0.00063 0.00000 -0.00849 -0.00847 -1.02485 D36 -1.06514 0.00039 0.00000 0.00513 0.00512 -1.06002 D37 1.01638 0.00063 0.00000 0.00849 0.00847 1.02485 D38 3.13653 0.00014 0.00000 0.00178 0.00178 3.13831 Item Value Threshold Converged? Maximum Force 0.059293 0.000450 NO RMS Force 0.006800 0.000300 NO Maximum Displacement 0.288029 0.001800 NO RMS Displacement 0.105338 0.001200 NO Predicted change in Energy=-9.340714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003657 0.071830 0.057252 2 7 0 0.072083 -0.055144 1.524524 3 6 0 1.485793 -0.028385 1.942017 4 6 0 2.368312 -0.983719 1.678291 5 6 0 3.767786 -0.860777 2.143608 6 8 0 4.228415 0.063003 2.773253 7 8 0 4.487844 -1.941303 1.766032 8 6 0 5.881209 -1.945290 2.161139 9 6 0 6.500526 -3.225516 1.647115 10 1 0 7.555717 -3.260963 1.928836 11 1 0 6.005890 -4.100237 2.072456 12 1 0 6.437294 -3.284004 0.559320 13 1 0 6.362053 -1.059604 1.743032 14 1 0 5.932831 -1.871708 3.248513 15 1 0 2.114216 -1.878349 1.123255 16 1 0 1.771917 0.855135 2.500191 17 6 0 -0.537183 -1.327721 1.953580 18 1 0 -0.109525 -2.204388 1.447337 19 1 0 -0.409871 -1.444245 3.029333 20 1 0 -1.605239 -1.281591 1.731849 21 1 0 -1.056217 0.158609 -0.219556 22 1 0 0.513813 0.978770 -0.253741 23 1 0 0.431086 -0.786252 -0.474172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474702 0.000000 3 C 2.404338 1.474311 0.000000 4 C 3.060749 2.481646 1.327048 0.000000 5 C 4.409809 3.832823 2.437418 1.479920 0.000000 6 O 5.028635 4.341473 2.867278 2.398865 1.209133 7 O 5.210202 4.807792 3.564061 2.327462 1.352251 8 C 6.567097 6.141977 4.800232 3.673991 2.375507 9 C 7.463548 7.168763 5.954507 4.701256 3.647788 10 H 8.470800 8.151412 6.877042 5.670782 4.489480 11 H 7.588270 7.202296 6.085086 4.806248 3.938054 12 H 7.280078 7.202296 6.085086 4.806248 3.938054 13 H 6.681636 6.373415 4.988078 3.994987 2.632530 14 H 7.014512 6.373415 4.988078 3.994987 2.632530 15 H 3.070007 2.766840 2.118408 1.083048 2.193369 16 H 3.119964 2.161012 1.083528 2.100617 2.656125 17 C 2.416496 1.474702 2.404338 2.938711 4.334386 18 H 2.669216 2.158284 2.743125 2.771831 4.162166 19 H 3.361065 2.103885 2.603932 3.123412 4.310193 20 H 2.683485 2.088196 3.342032 3.985060 5.405185 21 H 1.091804 2.088196 3.342032 4.078497 5.467604 22 H 1.089510 2.103885 2.603932 3.320133 4.440672 23 H 1.098962 2.158284 2.743125 2.902574 4.241685 6 7 8 9 10 6 O 0.000000 7 O 2.258105 0.000000 8 C 2.672013 1.448307 0.000000 9 C 4.152713 2.390446 1.512201 0.000000 10 H 4.778360 3.343628 2.142180 1.092726 0.000000 11 H 4.580731 2.656945 2.160372 1.091199 1.768325 12 H 4.580731 2.656945 2.160372 1.091199 1.768325 13 H 2.621834 2.071372 1.091083 2.172452 2.511042 14 H 2.621834 2.071372 1.091083 2.172452 2.511042 15 H 3.310767 2.459926 3.907931 4.618333 5.671905 16 H 2.595462 3.966776 4.984338 6.303903 7.121871 17 C 5.031591 5.065822 6.451375 7.295539 8.320641 18 H 5.071178 4.615905 6.038671 6.691441 7.752685 19 H 4.883756 5.082382 6.370440 7.268909 8.243916 20 H 6.076511 6.128788 7.528061 8.336033 9.374424 21 H 6.073992 6.252103 7.630333 8.487704 9.511806 22 H 4.878483 5.329093 6.571965 7.558440 8.504551 23 H 5.068206 4.775975 6.163771 6.876625 7.915744 11 12 13 14 15 11 H 0.000000 12 H 1.772547 0.000000 13 H 3.079094 2.520871 0.000000 14 H 2.520871 3.079094 1.763581 0.000000 15 H 4.580709 4.580709 4.370193 4.370193 0.000000 16 H 6.531860 6.531860 5.030792 5.030792 3.079782 17 C 7.107234 7.376607 6.907654 6.620714 2.832410 18 H 6.432986 6.694399 6.578700 6.313872 2.270761 19 H 7.009415 7.507952 6.903729 6.360868 3.192585 20 H 8.123426 8.370593 7.970392 7.711745 3.815869 21 H 8.559464 8.283172 7.769590 8.062040 4.000498 22 H 7.833927 7.343020 6.507226 7.053848 3.552540 23 H 6.967513 6.586456 6.337751 6.730958 2.564639 16 17 18 19 20 16 H 0.000000 17 C 3.224219 0.000000 18 H 3.742861 1.098962 0.000000 19 H 3.213618 1.089510 1.780656 0.000000 20 H 4.069537 1.091804 1.780354 1.771673 0.000000 21 H 3.985036 2.683485 3.042780 3.679970 2.486681 22 H 3.030224 3.361065 3.662610 4.183632 3.679970 23 H 3.652234 2.669216 2.448585 3.662610 3.042780 21 22 23 21 H 0.000000 22 H 1.771673 0.000000 23 H 1.780354 1.780656 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C5H3N1O2),X(C2H10)] New FWG=C01 [X(C7H13N1O2)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.237045 -0.330845 1.259247 2 7 0 2.944540 0.200404 -0.084985 3 6 0 1.563449 0.715530 -0.113712 4 6 0 0.475135 -0.038879 -0.027140 5 6 0 -0.869607 0.577825 -0.065947 6 8 0 -1.106707 1.758578 -0.173685 7 8 0 -1.827621 -0.370955 0.037054 8 6 0 -3.195901 0.103150 0.012005 9 6 0 -4.101516 -1.101282 0.138319 10 1 0 -5.145255 -0.778139 0.122835 11 1 0 -3.948973 -1.796613 -0.688701 12 1 0 -3.923731 -1.630536 1.075868 13 1 0 -3.333013 0.808121 0.833394 14 1 0 -3.358127 0.642884 -0.922250 15 1 0 0.516340 -1.116436 0.073688 16 1 0 1.488230 1.791788 -0.213931 17 6 0 3.085736 -0.867637 -1.092010 18 1 0 2.481437 -1.757399 -0.866479 19 1 0 2.796362 -0.482766 -2.069338 20 1 0 4.137372 -1.158681 -1.129306 21 1 0 4.293076 -0.606298 1.290241 22 1 0 3.058322 0.446572 2.001348 23 1 0 2.634756 -1.213479 1.516001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1984114 0.5047258 0.4789124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.6560653626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.79D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.727881 0.058526 0.049847 0.681380 Ang= 86.58 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.897075406 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005581205 0.004682300 0.004633603 2 7 0.024606122 -0.013367592 0.001710919 3 6 -0.021092185 0.005031736 -0.005118830 4 6 0.005122554 -0.000892594 0.002120847 5 6 -0.000660656 -0.000296346 0.000127710 6 8 0.000301773 -0.000155366 0.000002684 7 8 0.001013382 -0.000091152 0.000118364 8 6 -0.000883123 -0.000023274 -0.000367855 9 6 0.000953040 -0.000124508 0.000203350 10 1 -0.000148766 0.000082755 0.000004181 11 1 -0.000267976 -0.000119734 -0.000140728 12 1 -0.000266260 -0.000120206 -0.000141836 13 1 0.000088086 0.000141314 0.000103476 14 1 0.000049552 0.000148761 0.000099630 15 1 0.000218152 0.000391049 0.000366946 16 1 0.002345843 0.000864078 -0.000650477 17 6 -0.004516443 0.005940439 -0.000986633 18 1 -0.000972480 -0.000591302 0.000082488 19 1 -0.000528246 -0.000368390 0.000139298 20 1 -0.000436712 -0.001472772 0.000183224 21 1 0.000028438 0.000234880 -0.001583278 22 1 -0.000084451 0.000396805 -0.000986797 23 1 0.000711564 -0.000290881 0.000079712 ------------------------------------------------------------------- Cartesian Forces: Max 0.024606122 RMS 0.004608683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013521444 RMS 0.002079105 Search for a saddle point. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00801 0.00332 0.00339 0.00594 0.01053 Eigenvalues --- 0.01077 0.01454 0.01620 0.02067 0.02309 Eigenvalues --- 0.02664 0.02976 0.05364 0.05595 0.05609 Eigenvalues --- 0.05831 0.06886 0.06895 0.07262 0.07285 Eigenvalues --- 0.11344 0.13606 0.15477 0.15922 0.15993 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16264 0.16905 Eigenvalues --- 0.20956 0.21935 0.22001 0.23155 0.25000 Eigenvalues --- 0.25000 0.25004 0.31049 0.32084 0.32166 Eigenvalues --- 0.33529 0.33532 0.34550 0.34592 0.34593 Eigenvalues --- 0.34679 0.34681 0.34759 0.34910 0.34910 Eigenvalues --- 0.35003 0.35003 0.35153 0.35713 0.38714 Eigenvalues --- 0.54323 0.58759 1.00235 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 D6 1 0.53187 0.52847 0.35907 0.35567 0.14062 D2 A9 D4 D14 D3 1 0.13561 -0.13146 0.11934 0.11307 -0.11102 RFO step: Lambda0=5.967258668D-03 Lambda=-3.89135654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12863595 RMS(Int)= 0.03329526 Iteration 2 RMS(Cart)= 0.10826584 RMS(Int)= 0.00339899 Iteration 3 RMS(Cart)= 0.00559476 RMS(Int)= 0.00001512 Iteration 4 RMS(Cart)= 0.00001307 RMS(Int)= 0.00001367 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78678 -0.00145 0.00000 -0.00392 -0.00392 2.78286 R2 2.06321 0.00039 0.00000 -0.00020 -0.00020 2.06301 R3 2.05888 0.00057 0.00000 -0.00052 -0.00052 2.05835 R4 2.07674 0.00047 0.00000 -0.00062 -0.00062 2.07612 R5 2.78604 -0.01352 0.00000 -0.01691 -0.01691 2.76913 R6 2.78678 -0.00053 0.00000 -0.00440 -0.00440 2.78238 R7 2.50776 0.00394 0.00000 -0.00154 -0.00154 2.50622 R8 2.04757 0.00099 0.00000 -0.00101 -0.00101 2.04657 R9 2.79664 0.00013 0.00000 0.00018 0.00018 2.79682 R10 2.04666 -0.00056 0.00000 0.00036 0.00036 2.04703 R11 2.28493 -0.00000 0.00000 -0.00001 -0.00001 2.28492 R12 2.55538 0.00040 0.00000 -0.00022 -0.00022 2.55517 R13 2.73690 -0.00052 0.00000 0.00047 0.00047 2.73738 R14 2.85765 0.00037 0.00000 -0.00034 -0.00034 2.85730 R15 2.06185 0.00011 0.00000 0.00024 0.00024 2.06209 R16 2.06185 0.00011 0.00000 0.00024 0.00024 2.06209 R17 2.06495 -0.00015 0.00000 0.00014 0.00014 2.06509 R18 2.06207 0.00016 0.00000 0.00036 0.00036 2.06243 R19 2.06207 0.00016 0.00000 0.00036 0.00036 2.06243 R20 2.07674 0.00006 0.00000 -0.00041 -0.00041 2.07632 R21 2.05888 0.00012 0.00000 -0.00031 -0.00031 2.05857 R22 2.06321 0.00033 0.00000 -0.00017 -0.00017 2.06304 A1 1.88453 0.00234 0.00000 -0.00635 -0.00636 1.87817 A2 1.90846 0.00099 0.00000 -0.00641 -0.00643 1.90204 A3 1.97533 -0.00120 0.00000 0.00660 0.00660 1.98193 A4 1.89584 -0.00124 0.00000 -0.00019 -0.00023 1.89561 A5 1.89741 -0.00047 0.00000 0.00118 0.00118 1.89859 A6 1.90080 -0.00044 0.00000 0.00491 0.00492 1.90572 A7 1.90650 0.00096 0.00000 -0.00439 -0.00445 1.90206 A8 1.92044 -0.00124 0.00000 -0.00231 -0.00238 1.91806 A9 1.90650 0.00569 0.00000 -0.01056 -0.01060 1.89590 A10 2.17529 0.00561 0.00000 -0.00412 -0.00412 2.17117 A11 1.99752 -0.00093 0.00000 -0.00820 -0.00820 1.98932 A12 2.11037 -0.00469 0.00000 0.01232 0.01232 2.12269 A13 2.10202 0.00082 0.00000 -0.00135 -0.00135 2.10067 A14 2.14180 -0.00030 0.00000 0.00103 0.00103 2.14283 A15 2.03937 -0.00053 0.00000 0.00032 0.00032 2.03969 A16 2.19870 0.00022 0.00000 -0.00035 -0.00036 2.19834 A17 1.92769 0.00034 0.00000 -0.00035 -0.00036 1.92733 A18 2.15679 -0.00056 0.00000 0.00071 0.00070 2.15749 A19 2.02452 -0.00002 0.00000 0.00002 0.00002 2.02454 A20 1.87927 0.00010 0.00000 0.00045 0.00045 1.87972 A21 1.89358 -0.00001 0.00000 0.00231 0.00231 1.89589 A22 1.89358 -0.00005 0.00000 0.00245 0.00245 1.89603 A23 1.95679 0.00003 0.00000 -0.00155 -0.00155 1.95524 A24 1.95679 0.00005 0.00000 -0.00154 -0.00154 1.95525 A25 1.88211 -0.00011 0.00000 -0.00181 -0.00182 1.88029 A26 1.91273 -0.00005 0.00000 0.00035 0.00035 1.91308 A27 1.93960 -0.00004 0.00000 -0.00085 -0.00085 1.93876 A28 1.93960 -0.00004 0.00000 -0.00085 -0.00085 1.93875 A29 1.88728 0.00013 0.00000 0.00113 0.00113 1.88841 A30 1.88728 0.00013 0.00000 0.00113 0.00113 1.88841 A31 1.89583 -0.00013 0.00000 -0.00082 -0.00082 1.89501 A32 1.97533 0.00097 0.00000 0.00342 0.00342 1.97875 A33 1.90846 0.00040 0.00000 -0.00613 -0.00614 1.90232 A34 1.88453 0.00170 0.00000 -0.00466 -0.00467 1.87986 A35 1.90080 -0.00056 0.00000 0.00351 0.00352 1.90432 A36 1.89741 -0.00159 0.00000 0.00348 0.00349 1.90089 A37 1.89584 -0.00099 0.00000 0.00027 0.00025 1.89609 D1 -3.03626 0.00318 0.00000 -0.01556 -0.01558 -3.05184 D2 1.15414 -0.00364 0.00000 0.00155 0.00154 1.15567 D3 -0.97646 0.00358 0.00000 -0.02295 -0.02294 -0.99939 D4 -3.06924 -0.00325 0.00000 -0.00584 -0.00582 -3.07506 D5 1.14579 0.00292 0.00000 -0.01682 -0.01682 1.12897 D6 -0.94699 -0.00391 0.00000 0.00030 0.00030 -0.94669 D7 -1.18987 -0.00253 0.00000 0.36401 0.36399 -0.82587 D8 1.95173 -0.00257 0.00000 0.36535 0.36533 2.31705 D9 0.91148 0.00000 0.00000 0.35208 0.35210 1.26358 D10 -2.23012 -0.00004 0.00000 0.35342 0.35344 -1.87668 D11 0.94699 0.00186 0.00000 0.03218 0.03219 0.97919 D12 3.06924 0.00208 0.00000 0.03459 0.03459 3.10383 D13 -1.15414 0.00208 0.00000 0.02886 0.02888 -1.12525 D14 -1.14579 -0.00210 0.00000 0.04555 0.04554 -1.10026 D15 0.97646 -0.00187 0.00000 0.04795 0.04793 1.02438 D16 3.03626 -0.00187 0.00000 0.04223 0.04223 3.07849 D17 3.14159 0.00009 0.00000 -0.00118 -0.00117 3.14042 D18 0.00000 0.00004 0.00000 0.00007 0.00008 0.00008 D19 0.00000 0.00013 0.00000 -0.00260 -0.00261 -0.00261 D20 3.14159 0.00008 0.00000 -0.00135 -0.00136 3.14024 D21 0.00000 -0.00001 0.00000 -0.00225 -0.00226 -0.00226 D22 3.14159 0.00019 0.00000 -0.01024 -0.01023 3.13136 D23 3.14159 0.00004 0.00000 -0.00343 -0.00343 3.13816 D24 -0.00000 0.00024 0.00000 -0.01141 -0.01141 -0.01141 D25 -3.14159 -0.00017 0.00000 0.00536 0.00536 -3.13623 D26 -0.00000 0.00003 0.00000 -0.00240 -0.00240 -0.00240 D27 3.14159 -0.00000 0.00000 0.00015 0.00015 -3.14145 D28 -1.02016 0.00008 0.00000 -0.00012 -0.00012 -1.02028 D29 1.02016 -0.00009 0.00000 0.00032 0.00032 1.02047 D30 3.14159 0.00001 0.00000 -0.00014 -0.00014 3.14146 D31 -1.05673 0.00012 0.00000 0.00097 0.00097 -1.05576 D32 1.05673 -0.00010 0.00000 -0.00124 -0.00124 1.05549 D33 1.06002 -0.00005 0.00000 -0.00234 -0.00234 1.05767 D34 -3.13831 0.00006 0.00000 -0.00124 -0.00124 -3.13955 D35 -1.02485 -0.00016 0.00000 -0.00344 -0.00344 -1.02829 D36 -1.06002 0.00004 0.00000 0.00225 0.00225 -1.05776 D37 1.02485 0.00015 0.00000 0.00336 0.00336 1.02820 D38 3.13831 -0.00007 0.00000 0.00115 0.00115 3.13946 Item Value Threshold Converged? Maximum Force 0.013521 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.731900 0.001800 NO RMS Displacement 0.233148 0.001200 NO Predicted change in Energy= 2.118157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126313 -0.143343 0.004192 2 7 0 0.094557 -0.017306 1.471072 3 6 0 1.467478 -0.051284 1.982166 4 6 0 2.380393 -0.942056 1.618842 5 6 0 3.743939 -0.892170 2.192166 6 8 0 4.146047 -0.085735 2.998364 7 8 0 4.501982 -1.895334 1.694868 8 6 0 5.864048 -1.963954 2.183115 9 6 0 6.534302 -3.141316 1.511715 10 1 0 7.567344 -3.222210 1.858832 11 1 0 6.020483 -4.074128 1.750427 12 1 0 6.547688 -3.019433 0.427236 13 1 0 6.364683 -1.022092 1.952895 14 1 0 5.840295 -2.071008 3.268802 15 1 0 2.179138 -1.729131 0.902310 16 1 0 1.688745 0.727482 2.701502 17 6 0 -0.652560 -1.143819 2.054738 18 1 0 -0.255430 -2.126674 1.765739 19 1 0 -0.634126 -1.056940 3.140458 20 1 0 -1.687564 -1.066859 1.716091 21 1 0 -0.895818 -0.022910 -0.359876 22 1 0 0.738509 0.658232 -0.407051 23 1 0 0.514647 -1.109862 -0.345143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472627 0.000000 3 C 2.391564 1.465361 0.000000 4 C 2.885466 2.470232 1.326232 0.000000 5 C 4.293622 3.821434 2.435870 1.480016 0.000000 6 O 5.012648 4.330343 2.865061 2.398729 1.209125 7 O 5.007428 4.796089 3.562481 2.327157 1.352136 8 C 6.401869 6.130536 4.798803 3.674035 2.375640 9 C 7.233449 7.157612 5.953346 4.701402 3.647985 10 H 8.263658 8.140289 6.875925 5.671080 4.489835 11 H 7.296687 7.186964 6.080035 4.803899 3.937339 12 H 7.048753 7.193418 6.085742 4.806430 3.937161 13 H 6.594460 6.368378 4.992589 3.999071 2.634849 14 H 6.857343 6.361056 4.985604 3.995976 2.635054 15 H 2.745074 2.756685 2.118424 1.083240 2.193817 16 H 3.236511 2.147115 1.082996 2.106629 2.665805 17 C 2.410878 1.472373 2.386097 3.070752 4.405839 18 H 2.679996 2.158415 2.706011 2.893521 4.207231 19 H 3.353967 2.097301 2.601869 3.378733 4.482618 20 H 2.659630 2.082679 3.325128 4.071033 5.455125 21 H 1.091697 2.081644 3.327331 3.936205 5.366179 22 H 1.089232 2.097229 2.596761 3.059567 4.265242 23 H 1.098634 2.160738 2.728524 2.714112 4.112621 6 7 8 9 10 6 O 0.000000 7 O 2.258416 0.000000 8 C 2.672801 1.448557 0.000000 9 C 4.153368 2.390887 1.512019 0.000000 10 H 4.779256 3.344238 2.142331 1.092799 0.000000 11 H 4.580190 2.656327 2.159751 1.091389 1.769263 12 H 4.580957 2.656201 2.159748 1.091389 1.769261 13 H 2.625285 2.073352 1.091211 2.171295 2.509135 14 H 2.623914 2.073454 1.091211 2.171304 2.509179 15 H 3.311031 2.459954 3.908217 4.618776 5.672475 16 H 2.605337 3.975774 4.994568 6.313685 7.132186 17 C 5.003659 5.221454 6.569268 7.479027 8.480855 18 H 5.005776 4.763560 6.135853 6.869824 7.899662 19 H 4.879906 5.401133 6.630645 7.640928 8.578757 20 H 6.052920 6.244782 7.619038 8.481994 9.503643 21 H 6.058228 6.071588 7.478652 8.272483 9.315755 22 H 4.874593 5.010239 6.313159 7.190928 8.174659 23 H 5.041323 4.547246 5.978098 6.618985 7.685054 11 12 13 14 15 11 H 0.000000 12 H 1.772332 0.000000 13 H 3.078049 2.520019 0.000000 14 H 2.520004 3.078054 1.762617 0.000000 15 H 4.579765 4.579826 4.372919 4.372783 0.000000 16 H 6.536356 6.543775 5.048349 5.038724 3.084238 17 C 7.294438 7.616447 7.019038 6.670143 3.112747 18 H 6.571142 6.990782 6.714241 6.278548 2.613555 19 H 7.437704 7.924103 7.098934 6.554612 3.657267 20 H 8.273986 8.561137 8.055853 7.751638 4.006523 21 H 8.288604 8.062535 7.685190 7.920683 3.736262 22 H 7.412772 6.925880 6.328244 6.854843 3.080478 23 H 6.594886 6.374999 6.285826 6.507452 2.170291 16 17 18 19 20 16 H 0.000000 17 C 3.066232 0.000000 18 H 3.577943 1.098743 0.000000 19 H 2.961853 1.089347 1.782580 0.000000 20 H 3.948437 1.091713 1.782325 1.771624 0.000000 21 H 4.076161 2.673195 3.058457 3.659240 2.454858 22 H 3.251284 3.353038 3.669419 4.172621 3.656433 23 H 3.746516 2.668886 2.466323 3.670408 3.016665 21 22 23 21 H 0.000000 22 H 1.771215 0.000000 23 H 1.780756 1.783284 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033515 -0.979997 1.015954 2 7 0 2.939193 0.186861 0.122547 3 6 0 1.569076 0.705277 0.158722 4 6 0 0.480973 -0.044901 0.048464 5 6 0 -0.862510 0.573952 0.098667 6 8 0 -1.096786 1.751871 0.238687 7 8 0 -1.821720 -0.368077 -0.045449 8 6 0 -3.189166 0.109233 -0.021230 9 6 0 -4.096891 -1.087315 -0.195890 10 1 0 -5.139916 -0.761557 -0.182104 11 1 0 -3.908541 -1.587385 -1.147512 12 1 0 -3.954546 -1.809068 0.610299 13 1 0 -3.363278 0.620021 0.927201 14 1 0 -3.317453 0.840456 -0.820977 15 1 0 0.520298 -1.119859 -0.079313 16 1 0 1.508001 1.779185 0.284704 17 6 0 3.254389 -0.213037 -1.258980 18 1 0 2.620982 -1.029836 -1.631632 19 1 0 3.142867 0.651335 -1.912508 20 1 0 4.297193 -0.535347 -1.281662 21 1 0 4.079631 -1.290907 1.043876 22 1 0 2.732257 -0.682925 2.019656 23 1 0 2.419889 -1.831765 0.691990 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2064563 0.5081538 0.4807910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 528.5846210452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.62D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.982750 -0.184730 0.008722 0.001139 Ang= -21.32 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.897289272 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008013968 0.004386564 0.001729255 2 7 0.025186205 -0.013120285 -0.003278880 3 6 -0.020632017 0.005333740 -0.001473748 4 6 0.008564893 0.000259747 0.000840146 5 6 -0.001466349 -0.000360508 -0.000041624 6 8 0.000678297 0.000088016 -0.000212659 7 8 0.001773328 -0.000191906 0.000356087 8 6 -0.000577321 0.000006723 -0.000133931 9 6 0.000619753 -0.000323407 -0.000011802 10 1 -0.000232206 0.000055937 -0.000047805 11 1 -0.000087497 -0.000071383 -0.000170032 12 1 -0.000123206 -0.000141075 -0.000081180 13 1 -0.000268401 0.000202759 -0.000009244 14 1 -0.000279530 0.000142167 0.000067018 15 1 0.000511928 0.000800886 0.000725448 16 1 0.002747660 -0.001601709 0.002896742 17 6 -0.006620490 0.008323681 0.000998985 18 1 0.000929222 0.000034885 -0.000140760 19 1 -0.000758621 -0.001462719 0.001098884 20 1 -0.001042536 -0.001659305 0.001216789 21 1 0.000196490 -0.000668078 -0.002140634 22 1 -0.000056431 -0.000275070 -0.001247456 23 1 -0.001049202 0.000240341 -0.000939597 ------------------------------------------------------------------- Cartesian Forces: Max 0.025186205 RMS 0.004806921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008704432 RMS 0.002367588 Search for a saddle point. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01156 0.00193 0.00335 0.00594 0.01045 Eigenvalues --- 0.01077 0.01108 0.01455 0.01619 0.02067 Eigenvalues --- 0.02310 0.02976 0.05364 0.05595 0.05614 Eigenvalues --- 0.05831 0.06888 0.06898 0.07261 0.07304 Eigenvalues --- 0.11346 0.13606 0.15523 0.15638 0.15980 Eigenvalues --- 0.15991 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16316 0.16701 Eigenvalues --- 0.19983 0.21934 0.22001 0.23609 0.25000 Eigenvalues --- 0.25000 0.25014 0.31049 0.32087 0.32300 Eigenvalues --- 0.33528 0.33533 0.34550 0.34592 0.34593 Eigenvalues --- 0.34679 0.34683 0.34759 0.34910 0.34910 Eigenvalues --- 0.35003 0.35003 0.35159 0.35713 0.38715 Eigenvalues --- 0.54323 0.58733 1.00235 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D11 1 0.52093 0.51276 0.46500 0.45682 0.09705 D13 A7 D12 D5 D1 1 0.08657 0.08475 0.07941 0.04372 0.03210 RFO step: Lambda0=3.278104629D-03 Lambda=-1.21552405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.992 Iteration 1 RMS(Cart)= 0.19655250 RMS(Int)= 0.03167134 Iteration 2 RMS(Cart)= 0.07986222 RMS(Int)= 0.00495139 Iteration 3 RMS(Cart)= 0.00387567 RMS(Int)= 0.00426793 Iteration 4 RMS(Cart)= 0.00000904 RMS(Int)= 0.00426792 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00426792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78286 0.00208 0.00000 -0.00536 -0.00536 2.77750 R2 2.06301 0.00046 0.00000 0.00308 0.00308 2.06609 R3 2.05835 0.00024 0.00000 0.00354 0.00354 2.06189 R4 2.07612 -0.00028 0.00000 0.00196 0.00196 2.07808 R5 2.76913 -0.00737 0.00000 -0.13437 -0.13437 2.63476 R6 2.78238 0.00105 0.00000 -0.00218 -0.00218 2.78021 R7 2.50622 0.00561 0.00000 0.01961 0.01961 2.52582 R8 2.04657 0.00133 0.00000 0.00787 0.00787 2.05444 R9 2.79682 -0.00010 0.00000 0.00056 0.00056 2.79739 R10 2.04703 -0.00116 0.00000 -0.00525 -0.00525 2.04178 R11 2.28492 0.00014 0.00000 0.00010 0.00010 2.28501 R12 2.55517 0.00071 0.00000 0.00234 0.00234 2.55751 R13 2.73738 -0.00102 0.00000 -0.00436 -0.00436 2.73302 R14 2.85730 0.00059 0.00000 0.00357 0.00357 2.86087 R15 2.06209 0.00005 0.00000 0.00081 0.00081 2.06290 R16 2.06209 0.00006 0.00000 0.00081 0.00081 2.06290 R17 2.06509 -0.00024 0.00000 -0.00127 -0.00127 2.06383 R18 2.06243 0.00007 0.00000 0.00114 0.00114 2.06356 R19 2.06243 0.00006 0.00000 0.00114 0.00114 2.06357 R20 2.07632 0.00034 0.00000 0.00092 0.00092 2.07724 R21 2.05857 0.00097 0.00000 0.00252 0.00252 2.06109 R22 2.06304 0.00049 0.00000 0.00280 0.00280 2.06584 A1 1.87817 0.00257 0.00000 0.03981 0.03961 1.91778 A2 1.90204 0.00135 0.00000 0.01497 0.01476 1.91679 A3 1.98193 0.00066 0.00000 -0.01240 -0.01236 1.96957 A4 1.89561 -0.00145 0.00000 -0.01546 -0.01592 1.87969 A5 1.89859 -0.00218 0.00000 -0.01328 -0.01323 1.88537 A6 1.90572 -0.00102 0.00000 -0.01355 -0.01353 1.89219 A7 1.90206 0.00807 0.00000 0.13599 0.11436 2.01642 A8 1.91806 -0.00191 0.00000 0.06342 0.03694 1.95500 A9 1.89590 0.00099 0.00000 0.16189 0.14244 2.03835 A10 2.17117 0.00870 0.00000 0.07481 0.07481 2.24599 A11 1.98932 -0.00090 0.00000 -0.00398 -0.00398 1.98534 A12 2.12269 -0.00780 0.00000 -0.07083 -0.07083 2.05186 A13 2.10067 0.00095 0.00000 0.00972 0.00972 2.11038 A14 2.14283 -0.00018 0.00000 -0.00218 -0.00218 2.14065 A15 2.03969 -0.00077 0.00000 -0.00753 -0.00753 2.03215 A16 2.19834 0.00041 0.00000 0.00274 0.00269 2.20103 A17 1.92733 0.00049 0.00000 0.00392 0.00387 1.93120 A18 2.15749 -0.00089 0.00000 -0.00653 -0.00658 2.15091 A19 2.02454 -0.00005 0.00000 -0.00032 -0.00032 2.02422 A20 1.87972 0.00014 0.00000 0.00197 0.00196 1.88169 A21 1.89589 -0.00026 0.00000 -0.00014 -0.00014 1.89575 A22 1.89603 -0.00025 0.00000 -0.00088 -0.00089 1.89515 A23 1.95524 0.00022 0.00000 0.00132 0.00132 1.95656 A24 1.95525 0.00020 0.00000 0.00139 0.00139 1.95664 A25 1.88029 -0.00008 0.00000 -0.00373 -0.00373 1.87655 A26 1.91308 -0.00006 0.00000 0.00101 0.00101 1.91409 A27 1.93876 0.00008 0.00000 -0.00133 -0.00133 1.93742 A28 1.93875 0.00008 0.00000 -0.00130 -0.00130 1.93745 A29 1.88841 0.00004 0.00000 0.00370 0.00370 1.89211 A30 1.88841 0.00004 0.00000 0.00371 0.00371 1.89212 A31 1.89501 -0.00018 0.00000 -0.00557 -0.00558 1.88943 A32 1.97875 -0.00231 0.00000 0.00211 0.00206 1.98081 A33 1.90232 0.00223 0.00000 0.01305 0.01289 1.91521 A34 1.87986 0.00340 0.00000 0.03301 0.03283 1.91269 A35 1.90432 -0.00082 0.00000 -0.00943 -0.00945 1.89487 A36 1.90089 -0.00064 0.00000 -0.02258 -0.02264 1.87825 A37 1.89609 -0.00185 0.00000 -0.01677 -0.01707 1.87902 D1 -3.05184 0.00228 0.00000 0.11357 0.11305 -2.93879 D2 1.15567 -0.00266 0.00000 -0.20325 -0.20314 0.95253 D3 -0.99939 0.00271 0.00000 0.12533 0.12522 -0.87417 D4 -3.07506 -0.00223 0.00000 -0.19148 -0.19097 3.01715 D5 1.12897 0.00283 0.00000 0.11044 0.11015 1.23912 D6 -0.94669 -0.00211 0.00000 -0.20637 -0.20605 -1.15274 D7 -0.82587 0.00046 0.00000 -0.41145 -0.41869 -1.24456 D8 2.31705 0.00056 0.00000 -0.41286 -0.42013 1.89692 D9 1.26358 0.00345 0.00000 -0.16008 -0.15281 1.11077 D10 -1.87668 0.00354 0.00000 -0.16149 -0.15425 -2.03093 D11 0.97919 0.00500 0.00000 0.18930 0.19045 1.16964 D12 3.10383 0.00400 0.00000 0.18806 0.18908 -2.99028 D13 -1.12525 0.00489 0.00000 0.19356 0.19479 -0.93047 D14 -1.10026 -0.00427 0.00000 -0.11072 -0.11184 -1.21209 D15 1.02438 -0.00527 0.00000 -0.11196 -0.11321 0.91118 D16 3.07849 -0.00438 0.00000 -0.10647 -0.10750 2.97099 D17 3.14042 -0.00000 0.00000 0.00448 0.00450 -3.13827 D18 0.00008 -0.00001 0.00000 0.00123 0.00124 0.00132 D19 -0.00261 -0.00010 0.00000 0.00605 0.00604 0.00343 D20 3.14024 -0.00011 0.00000 0.00280 0.00279 -3.14016 D21 -0.00226 -0.00029 0.00000 -0.00363 -0.00365 -0.00590 D22 3.13136 -0.00002 0.00000 0.01434 0.01436 -3.13746 D23 3.13816 -0.00028 0.00000 -0.00057 -0.00059 3.13757 D24 -0.01141 -0.00001 0.00000 0.01741 0.01742 0.00601 D25 -3.13623 -0.00006 0.00000 -0.01191 -0.01187 3.13508 D26 -0.00240 0.00021 0.00000 0.00561 0.00558 0.00318 D27 -3.14145 -0.00000 0.00000 -0.00028 -0.00028 3.14146 D28 -1.02028 0.00019 0.00000 0.00240 0.00240 -1.01788 D29 1.02047 -0.00019 0.00000 -0.00260 -0.00260 1.01787 D30 3.14146 -0.00000 0.00000 0.00034 0.00034 -3.14139 D31 -1.05576 0.00005 0.00000 0.00475 0.00475 -1.05101 D32 1.05549 -0.00006 0.00000 -0.00410 -0.00410 1.05140 D33 1.05767 0.00010 0.00000 -0.00154 -0.00154 1.05613 D34 -3.13955 0.00016 0.00000 0.00287 0.00287 -3.13668 D35 -1.02829 0.00004 0.00000 -0.00598 -0.00598 -1.03427 D36 -1.05776 -0.00010 0.00000 0.00135 0.00135 -1.05641 D37 1.02820 -0.00004 0.00000 0.00576 0.00576 1.03396 D38 3.13946 -0.00015 0.00000 -0.00310 -0.00309 3.13637 Item Value Threshold Converged? Maximum Force 0.008704 0.000450 NO RMS Force 0.002368 0.000300 NO Maximum Displacement 0.654953 0.001800 NO RMS Displacement 0.240178 0.001200 NO Predicted change in Energy=-7.486704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074910 0.085669 0.040747 2 7 0 0.159460 -0.159742 1.470825 3 6 0 1.496236 -0.175231 1.866727 4 6 0 2.431370 -1.096565 1.615361 5 6 0 3.810826 -0.939971 2.129083 6 8 0 4.224879 -0.015018 2.788726 7 8 0 4.582935 -1.984684 1.749544 8 6 0 5.961676 -1.944377 2.184384 9 6 0 6.648292 -3.188808 1.662973 10 1 0 7.694860 -3.189355 1.975129 11 1 0 6.171844 -4.090991 2.052214 12 1 0 6.613721 -3.227097 0.572200 13 1 0 6.421155 -1.030952 1.802004 14 1 0 5.981216 -1.890565 3.274522 15 1 0 2.231756 -1.986974 1.036808 16 1 0 1.788160 0.689822 2.456965 17 6 0 -0.699550 -1.233413 1.994109 18 1 0 -0.464655 -2.223918 1.579344 19 1 0 -0.609052 -1.281216 3.079976 20 1 0 -1.744290 -1.015011 1.757682 21 1 0 -1.135970 0.283524 -0.133527 22 1 0 0.483773 0.966299 -0.280000 23 1 0 0.221362 -0.763276 -0.592334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469788 0.000000 3 C 2.422967 1.394255 0.000000 4 C 3.187244 2.461727 1.336607 0.000000 5 C 4.529020 3.791376 2.451731 1.480314 0.000000 6 O 5.103892 4.276148 2.884657 2.400668 1.209176 7 O 5.376046 4.793248 3.579883 2.331521 1.353376 8 C 6.719869 6.112266 4.813621 3.675001 2.374457 9 C 7.652141 7.163596 5.972173 4.707673 3.650444 10 H 8.650835 8.137268 6.893449 5.675697 4.491008 11 H 7.778973 7.207044 6.101549 4.811296 3.938177 12 H 7.482957 7.202338 6.097405 4.808265 3.938407 13 H 6.822590 6.330680 4.999128 3.994687 2.632314 14 H 7.144191 6.335765 5.003929 3.998082 2.631778 15 H 3.257099 2.796705 2.124187 1.080461 2.186947 16 H 3.110328 2.084921 1.087160 2.076824 2.618188 17 C 2.438395 1.471222 2.440789 3.156713 4.521926 18 H 2.802386 2.159193 2.850403 3.107922 4.497829 19 H 3.374995 2.106581 2.669721 3.379846 4.533869 20 H 2.635562 2.106664 3.349347 4.178880 5.568023 21 H 1.093328 2.109163 3.337661 4.205849 5.575583 22 H 1.091107 2.106783 2.633744 3.411882 4.528446 23 H 1.099671 2.150513 2.831622 3.141518 4.507946 6 7 8 9 10 6 O 0.000000 7 O 2.255590 0.000000 8 C 2.665355 1.446250 0.000000 9 C 4.148879 2.392303 1.513909 0.000000 10 H 4.772748 3.344578 2.144221 1.092129 0.000000 11 H 4.576754 2.655705 2.160923 1.091991 1.771572 12 H 4.575697 2.655903 2.160942 1.091992 1.771580 13 H 2.613306 2.071572 1.091641 2.174228 2.512170 14 H 2.615032 2.071137 1.091641 2.174286 2.512341 15 H 3.306110 2.456835 3.902697 4.619770 5.672008 16 H 2.558215 3.932454 4.942827 6.268579 7.083028 17 C 5.134774 5.341242 6.701762 7.610783 8.619292 18 H 5.322929 5.056122 6.460801 7.178581 8.225959 19 H 5.005494 5.405705 6.664558 7.636482 8.591661 20 H 6.139545 6.401102 7.773526 8.670052 9.688788 21 H 6.112887 6.434018 7.791844 8.710869 9.720642 22 H 4.937199 5.443388 6.674777 7.683837 8.622925 23 H 5.293355 5.098975 6.485088 7.230149 8.266251 11 12 13 14 15 11 H 0.000000 12 H 1.769748 0.000000 13 H 3.080357 2.524391 0.000000 14 H 2.524331 3.080410 1.760906 0.000000 15 H 4.580636 4.577704 4.364695 4.367506 0.000000 16 H 6.498975 6.494662 4.985447 4.990843 3.062493 17 C 7.442122 7.712362 7.126172 6.834028 3.174403 18 H 6.910332 7.219703 6.991933 6.673381 2.760638 19 H 7.411591 7.889477 7.149801 6.621238 3.569709 20 H 8.497857 8.726685 8.165580 7.921543 4.156118 21 H 8.793065 8.536991 7.911022 8.185096 4.226870 22 H 7.960499 7.475766 6.601231 7.142701 3.675765 23 H 7.312698 6.949015 6.651461 7.028462 2.862381 16 17 18 19 20 16 H 0.000000 17 C 3.178329 0.000000 18 H 3.786196 1.099229 0.000000 19 H 3.165401 1.090680 1.778043 0.000000 20 H 3.984176 1.093196 1.769385 1.762979 0.000000 21 H 3.927629 2.649225 3.109961 3.612847 2.373377 22 H 3.044477 3.377951 3.812369 4.187485 3.611371 23 H 3.723516 2.785461 2.705601 3.800488 3.074041 21 22 23 21 H 0.000000 22 H 1.763860 0.000000 23 H 1.774441 1.777031 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.336515 -0.354736 1.257652 2 7 0 2.864986 0.163627 -0.034338 3 6 0 1.542352 0.604080 -0.058562 4 6 0 0.419758 -0.119447 -0.005555 5 6 0 -0.908327 0.533011 -0.048198 6 8 0 -1.116168 1.721713 -0.124984 7 8 0 -1.895875 -0.389602 0.023656 8 6 0 -3.247066 0.125516 -0.000304 9 6 0 -4.193518 -1.052723 0.088600 10 1 0 -5.225943 -0.696925 0.072674 11 1 0 -4.050526 -1.734031 -0.752719 12 1 0 -4.035898 -1.612598 1.012797 13 1 0 -3.371557 0.816361 0.835708 14 1 0 -3.385853 0.695402 -0.920981 15 1 0 0.423940 -1.197401 0.067897 16 1 0 1.441766 1.684187 -0.130462 17 6 0 3.304837 -0.676403 -1.159225 18 1 0 2.847258 -1.675851 -1.164878 19 1 0 3.069860 -0.181506 -2.102330 20 1 0 4.389059 -0.809170 -1.115494 21 1 0 4.422547 -0.478687 1.234522 22 1 0 3.100706 0.357080 2.050260 23 1 0 2.888788 -1.324927 1.517547 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3790744 0.4814864 0.4630546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7063421194 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.52D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.987378 0.158243 -0.005528 -0.003699 Ang= 18.23 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.897205291 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003327927 0.000661398 0.003008493 2 7 -0.033102309 -0.004519867 -0.011541032 3 6 0.020223818 0.003808380 0.008455150 4 6 -0.003806674 -0.000453668 0.000519460 5 6 0.000137246 0.001585731 -0.000397972 6 8 -0.000379189 -0.000020252 0.000469649 7 8 -0.000657035 -0.000546134 -0.000239955 8 6 0.000547235 0.000138871 0.000286606 9 6 -0.001131862 0.000028063 -0.000302532 10 1 0.000018256 -0.000055643 -0.000030149 11 1 0.000329084 0.000208844 0.000114833 12 1 0.000286635 0.000124400 0.000259648 13 1 -0.000155485 -0.000144829 -0.000167963 14 1 -0.000107549 -0.000176309 -0.000111374 15 1 -0.001186802 -0.001830775 -0.001167295 16 1 0.004397518 0.001078656 0.000429763 17 6 0.005336397 0.001413312 -0.000176820 18 1 0.000753610 -0.001504216 -0.000284458 19 1 0.001111097 -0.000382160 0.000052375 20 1 0.001768099 0.002004027 -0.000567747 21 1 0.000770553 -0.000372021 0.002359018 22 1 0.000838215 -0.000355809 0.000153383 23 1 0.000681214 -0.000689999 -0.001121081 ------------------------------------------------------------------- Cartesian Forces: Max 0.033102309 RMS 0.005198127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020015539 RMS 0.002930125 Search for a saddle point. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02112 0.00334 0.00479 0.00594 0.01054 Eigenvalues --- 0.01077 0.01454 0.01620 0.02067 0.02310 Eigenvalues --- 0.02554 0.02976 0.05364 0.05596 0.05614 Eigenvalues --- 0.05831 0.06887 0.06897 0.07262 0.07308 Eigenvalues --- 0.11346 0.13606 0.15256 0.15828 0.15979 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16341 0.16504 Eigenvalues --- 0.20917 0.21935 0.22002 0.23659 0.25000 Eigenvalues --- 0.25003 0.25014 0.31049 0.32087 0.32480 Eigenvalues --- 0.33528 0.33541 0.34550 0.34593 0.34598 Eigenvalues --- 0.34679 0.34683 0.34761 0.34910 0.34910 Eigenvalues --- 0.35003 0.35003 0.35169 0.35724 0.38715 Eigenvalues --- 0.54323 0.58751 1.00235 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 A7 1 0.50309 0.49668 0.49039 0.48397 0.07022 D11 D13 R5 A10 D12 1 0.05261 0.04328 -0.04195 0.03842 0.03634 RFO step: Lambda0=1.040929224D-03 Lambda=-4.16138010D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07758672 RMS(Int)= 0.00222486 Iteration 2 RMS(Cart)= 0.00392387 RMS(Int)= 0.00015708 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00015704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77750 -0.00530 0.00000 -0.00753 -0.00753 2.76997 R2 2.06609 -0.00119 0.00000 -0.00291 -0.00291 2.06318 R3 2.06189 0.00010 0.00000 -0.00084 -0.00084 2.06106 R4 2.07808 0.00136 0.00000 0.00166 0.00166 2.07973 R5 2.63476 0.02002 0.00000 0.08662 0.08662 2.72138 R6 2.78021 -0.00670 0.00000 -0.01296 -0.01296 2.76725 R7 2.52582 -0.00334 0.00000 -0.00708 -0.00708 2.51875 R8 2.05444 0.00227 0.00000 0.00308 0.00308 2.05751 R9 2.79739 -0.00096 0.00000 -0.00215 -0.00215 2.79523 R10 2.04178 0.00235 0.00000 0.00506 0.00506 2.04683 R11 2.28501 0.00011 0.00000 0.00010 0.00010 2.28511 R12 2.55751 -0.00012 0.00000 -0.00046 -0.00046 2.55705 R13 2.73302 -0.00019 0.00000 0.00019 0.00019 2.73321 R14 2.86087 -0.00049 0.00000 -0.00159 -0.00159 2.85928 R15 2.06290 -0.00013 0.00000 -0.00042 -0.00042 2.06248 R16 2.06290 -0.00012 0.00000 -0.00041 -0.00041 2.06250 R17 2.06383 0.00001 0.00000 0.00020 0.00020 2.06402 R18 2.06356 -0.00028 0.00000 -0.00079 -0.00079 2.06278 R19 2.06357 -0.00027 0.00000 -0.00079 -0.00079 2.06278 R20 2.07724 0.00162 0.00000 0.00333 0.00333 2.08057 R21 2.06109 0.00016 0.00000 0.00052 0.00052 2.06161 R22 2.06584 -0.00117 0.00000 -0.00272 -0.00272 2.06312 A1 1.91778 -0.00316 0.00000 -0.02156 -0.02157 1.89620 A2 1.91679 -0.00028 0.00000 -0.00347 -0.00351 1.91328 A3 1.96957 0.00119 0.00000 0.01185 0.01186 1.98143 A4 1.87969 0.00152 0.00000 0.00834 0.00826 1.88795 A5 1.88537 0.00118 0.00000 0.00332 0.00337 1.88873 A6 1.89219 -0.00037 0.00000 0.00187 0.00186 1.89405 A7 2.01642 -0.00198 0.00000 -0.00850 -0.00894 2.00748 A8 1.95500 0.00537 0.00000 0.01960 0.01873 1.97372 A9 2.03835 -0.00445 0.00000 -0.05022 -0.05027 1.98808 A10 2.24599 -0.01095 0.00000 -0.04392 -0.04392 2.20207 A11 1.98534 0.00930 0.00000 0.03358 0.03357 2.01891 A12 2.05186 0.00165 0.00000 0.01034 0.01034 2.06219 A13 2.11038 -0.00066 0.00000 -0.00385 -0.00385 2.10653 A14 2.14065 -0.00042 0.00000 -0.00132 -0.00132 2.13933 A15 2.03215 0.00108 0.00000 0.00517 0.00517 2.03732 A16 2.20103 0.00032 0.00000 0.00060 0.00054 2.20157 A17 1.93120 -0.00137 0.00000 -0.00426 -0.00432 1.92688 A18 2.15091 0.00105 0.00000 0.00384 0.00378 2.15469 A19 2.02422 0.00001 0.00000 0.00006 0.00006 2.02428 A20 1.88169 -0.00033 0.00000 -0.00180 -0.00180 1.87988 A21 1.89575 0.00004 0.00000 -0.00096 -0.00096 1.89478 A22 1.89515 0.00010 0.00000 -0.00015 -0.00015 1.89499 A23 1.95656 0.00006 0.00000 0.00033 0.00033 1.95689 A24 1.95664 0.00001 0.00000 0.00017 0.00017 1.95681 A25 1.87655 0.00012 0.00000 0.00235 0.00235 1.87891 A26 1.91409 -0.00001 0.00000 -0.00077 -0.00077 1.91331 A27 1.93742 0.00008 0.00000 0.00098 0.00097 1.93840 A28 1.93745 0.00007 0.00000 0.00095 0.00095 1.93840 A29 1.89211 -0.00013 0.00000 -0.00181 -0.00181 1.89030 A30 1.89212 -0.00014 0.00000 -0.00183 -0.00183 1.89029 A31 1.88943 0.00012 0.00000 0.00238 0.00238 1.89181 A32 1.98081 0.00055 0.00000 -0.00431 -0.00433 1.97648 A33 1.91521 -0.00020 0.00000 -0.00109 -0.00111 1.91410 A34 1.91269 -0.00332 0.00000 -0.01615 -0.01618 1.89652 A35 1.89487 -0.00021 0.00000 -0.00122 -0.00123 1.89364 A36 1.87825 0.00166 0.00000 0.01427 0.01424 1.89250 A37 1.87902 0.00166 0.00000 0.00967 0.00965 1.88868 D1 -2.93879 -0.00128 0.00000 -0.01111 -0.01141 -2.95020 D2 0.95253 0.00178 0.00000 0.05468 0.05487 1.00740 D3 -0.87417 -0.00150 0.00000 -0.01603 -0.01625 -0.89042 D4 3.01715 0.00157 0.00000 0.04976 0.05003 3.06718 D5 1.23912 -0.00136 0.00000 -0.00811 -0.00833 1.23079 D6 -1.15274 0.00170 0.00000 0.05769 0.05796 -1.09479 D7 -1.24456 -0.00196 0.00000 0.13005 0.12953 -1.11503 D8 1.89692 -0.00190 0.00000 0.13507 0.13457 2.03150 D9 1.11077 -0.00084 0.00000 0.09260 0.09310 1.20387 D10 -2.03093 -0.00077 0.00000 0.09762 0.09814 -1.93279 D11 1.16964 -0.00119 0.00000 -0.03295 -0.03291 1.13673 D12 -2.99028 -0.00123 0.00000 -0.03830 -0.03828 -3.02855 D13 -0.93047 -0.00131 0.00000 -0.03681 -0.03678 -0.96725 D14 -1.21209 0.00070 0.00000 0.01396 0.01394 -1.19815 D15 0.91118 0.00066 0.00000 0.00861 0.00858 0.91975 D16 2.97099 0.00058 0.00000 0.01011 0.01008 2.98106 D17 -3.13827 -0.00004 0.00000 -0.00133 -0.00134 -3.13961 D18 0.00132 -0.00007 0.00000 -0.00124 -0.00126 0.00006 D19 0.00343 -0.00011 0.00000 -0.00651 -0.00650 -0.00307 D20 -3.14016 -0.00014 0.00000 -0.00643 -0.00642 3.13661 D21 -0.00590 0.00031 0.00000 0.00461 0.00460 -0.00130 D22 -3.13746 -0.00022 0.00000 -0.01500 -0.01500 3.13073 D23 3.13757 0.00035 0.00000 0.00454 0.00453 -3.14108 D24 0.00601 -0.00018 0.00000 -0.01508 -0.01507 -0.00906 D25 3.13508 0.00024 0.00000 0.01163 0.01164 -3.13646 D26 0.00318 -0.00026 0.00000 -0.00729 -0.00731 -0.00413 D27 3.14146 -0.00001 0.00000 -0.00015 -0.00015 3.14131 D28 -1.01788 -0.00011 0.00000 -0.00138 -0.00138 -1.01926 D29 1.01787 0.00011 0.00000 0.00080 0.00080 1.01868 D30 -3.14139 -0.00002 0.00000 -0.00037 -0.00037 3.14143 D31 -1.05101 -0.00014 0.00000 -0.00250 -0.00250 -1.05351 D32 1.05140 0.00011 0.00000 0.00181 0.00181 1.05321 D33 1.05613 0.00011 0.00000 0.00179 0.00179 1.05792 D34 -3.13668 -0.00001 0.00000 -0.00034 -0.00034 -3.13702 D35 -1.03427 0.00023 0.00000 0.00397 0.00397 -1.03030 D36 -1.05641 -0.00009 0.00000 -0.00162 -0.00162 -1.05803 D37 1.03396 -0.00022 0.00000 -0.00375 -0.00375 1.03021 D38 3.13637 0.00003 0.00000 0.00056 0.00056 3.13693 Item Value Threshold Converged? Maximum Force 0.020016 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.206493 0.001800 NO RMS Displacement 0.077980 0.001200 NO Predicted change in Energy=-1.609496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038057 0.013210 0.004641 2 7 0 0.132670 -0.131944 1.453215 3 6 0 1.498802 -0.129281 1.908785 4 6 0 2.429187 -1.035942 1.610669 5 6 0 3.801174 -0.915490 2.150207 6 8 0 4.207992 -0.037019 2.874790 7 8 0 4.566188 -1.949004 1.728821 8 6 0 5.935873 -1.954193 2.193436 9 6 0 6.612920 -3.178227 1.616622 10 1 0 7.652834 -3.213016 1.948801 11 1 0 6.116863 -4.092940 1.946414 12 1 0 6.602187 -3.154833 0.525350 13 1 0 6.415768 -1.028606 1.870666 14 1 0 5.932759 -1.962273 3.284828 15 1 0 2.229465 -1.888593 0.973264 16 1 0 1.777067 0.697167 2.560713 17 6 0 -0.680580 -1.208624 2.022202 18 1 0 -0.389911 -2.208360 1.664126 19 1 0 -0.600330 -1.193769 3.110102 20 1 0 -1.724937 -1.036300 1.754695 21 1 0 -1.093916 0.194348 -0.205957 22 1 0 0.531500 0.874386 -0.346824 23 1 0 0.279572 -0.872547 -0.566103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465804 0.000000 3 C 2.451123 1.440093 0.000000 4 C 3.125274 2.473054 1.332863 0.000000 5 C 4.495067 3.815450 2.444857 1.479175 0.000000 6 O 5.125350 4.317191 2.877740 2.399999 1.209228 7 O 5.293595 4.799348 3.571083 2.326889 1.353131 8 C 6.659530 6.127453 4.806134 3.671464 2.374387 9 C 7.551109 7.162415 5.961177 4.700324 3.648371 10 H 8.563766 8.141957 6.883540 5.669256 4.489373 11 H 7.649444 7.193282 6.085926 4.801762 3.937021 12 H 7.375668 7.200934 6.091995 4.804326 3.937067 13 H 6.798476 6.360470 4.998679 3.995057 2.631927 14 H 7.093152 6.351846 4.991325 3.991981 2.631877 15 H 3.113959 2.777178 2.122321 1.083138 2.191436 16 H 3.208734 2.148957 1.088788 2.081228 2.620341 17 C 2.444640 1.464364 2.434656 3.141628 4.493153 18 H 2.795186 2.151530 2.819515 3.053643 4.412820 19 H 3.378880 2.100009 2.642471 3.383959 4.513543 20 H 2.647588 2.087930 3.352449 4.156619 5.541563 21 H 1.091788 2.088978 3.361407 4.150421 5.544831 22 H 1.090664 2.100454 2.651564 3.329016 4.486601 23 H 1.100547 2.155857 2.857278 3.063639 4.447681 6 7 8 9 10 6 O 0.000000 7 O 2.257706 0.000000 8 C 2.669339 1.446351 0.000000 9 C 4.151368 2.390124 1.513066 0.000000 10 H 4.776122 3.342679 2.142997 1.092233 0.000000 11 H 4.577790 2.654883 2.160559 1.091574 1.770163 12 H 4.579607 2.654743 2.160561 1.091576 1.770157 13 H 2.620264 2.070797 1.091417 2.173541 2.511590 14 H 2.617166 2.070954 1.091426 2.173493 2.511569 15 H 3.310392 2.456580 3.902638 4.614298 5.667336 16 H 2.558725 3.933632 4.945732 6.268609 7.084391 17 C 5.098794 5.306864 6.660529 7.565644 8.571392 18 H 5.226963 4.963302 6.352977 7.069833 8.110247 19 H 4.951102 5.401039 6.643830 7.628862 8.575587 20 H 6.119871 6.357039 7.728067 8.609690 9.629036 21 H 6.136348 6.354061 7.732480 8.607635 9.631133 22 H 4.972530 5.344019 6.607649 7.567197 8.525851 23 H 5.288699 4.980011 6.385824 7.084613 8.134342 11 12 13 14 15 11 H 0.000000 12 H 1.770595 0.000000 13 H 3.079809 2.522988 0.000000 14 H 2.522892 3.079781 1.762068 0.000000 15 H 4.573623 4.574351 4.366925 4.366136 0.000000 16 H 6.492790 6.500953 4.997199 4.986656 3.067705 17 C 7.384460 7.685505 7.100248 6.774840 3.167174 18 H 6.780077 7.147171 6.910263 6.531722 2.727759 19 H 7.408107 7.899555 7.126648 6.580455 3.613391 20 H 8.418648 8.679888 8.141534 7.863780 4.119992 21 H 8.660766 8.425071 7.886908 8.136999 4.095616 22 H 7.818539 7.338156 6.569874 7.099939 3.501396 23 H 7.124440 6.809960 6.604173 6.926449 2.684043 16 17 18 19 20 16 H 0.000000 17 C 3.156273 0.000000 18 H 3.733866 1.100990 0.000000 19 H 3.086987 1.090956 1.778909 0.000000 20 H 3.989812 1.091758 1.778826 1.768237 0.000000 21 H 4.018685 2.665309 3.125034 3.628600 2.399342 22 H 3.168062 3.379401 3.794238 4.184333 3.627480 23 H 3.805716 2.781037 2.684498 3.793665 3.070990 21 22 23 21 H 0.000000 22 H 1.767561 0.000000 23 H 1.776074 1.778575 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275736 -0.633421 1.188121 2 7 0 2.893157 0.162645 0.018294 3 6 0 1.540781 0.657316 0.034027 4 6 0 0.432290 -0.082528 0.013953 5 6 0 -0.901965 0.555768 0.031282 6 8 0 -1.123712 1.744018 0.064799 7 8 0 -1.874908 -0.383807 -0.008001 8 6 0 -3.234041 0.110826 -0.002777 9 6 0 -4.159354 -1.085366 -0.050604 10 1 0 -5.197632 -0.746333 -0.047749 11 1 0 -3.993321 -1.673851 -0.954845 12 1 0 -4.007891 -1.733334 0.814690 13 1 0 -3.382453 0.709495 0.897645 14 1 0 -3.367948 0.768591 -0.863372 15 1 0 0.454136 -1.164998 -0.017176 16 1 0 1.435007 1.740630 0.060482 17 6 0 3.284051 -0.456087 -1.250064 18 1 0 2.763400 -1.405577 -1.448990 19 1 0 3.078056 0.230515 -2.072457 20 1 0 4.358311 -0.649514 -1.227970 21 1 0 4.356447 -0.787156 1.167420 22 1 0 3.027128 -0.088176 2.099411 23 1 0 2.788633 -1.619542 1.226848 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2897911 0.4873559 0.4670545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9522778741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.52D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997118 -0.075864 0.000955 0.000057 Ang= -8.70 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.898865567 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002418869 -0.001396699 0.003975236 2 7 0.002313739 0.001163543 0.000615717 3 6 -0.005031687 0.000422708 -0.001447717 4 6 -0.001520612 0.000435481 -0.001542927 5 6 0.000145214 -0.000697813 0.000952204 6 8 -0.000034541 0.000106003 -0.000529269 7 8 0.000055516 0.000355900 -0.000152254 8 6 0.000208045 -0.000055052 0.000061209 9 6 -0.000136221 0.000005631 -0.000064813 10 1 0.000044545 -0.000051628 -0.000015631 11 1 0.000063727 0.000031283 0.000056461 12 1 0.000069390 0.000042179 0.000040157 13 1 -0.000005446 -0.000020307 -0.000049770 14 1 -0.000044400 -0.000046099 -0.000018176 15 1 -0.000411332 0.000038306 -0.000324081 16 1 -0.000858803 -0.000605879 0.000021595 17 6 0.002528223 0.002432756 -0.001013507 18 1 -0.000167717 -0.000772930 0.000022893 19 1 0.000170136 -0.000362646 -0.000039622 20 1 -0.000203957 -0.000170003 0.000171126 21 1 -0.000113933 0.000007750 0.000077750 22 1 0.000174375 -0.000269596 -0.000011011 23 1 0.000336871 -0.000592886 -0.000785570 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031687 RMS 0.001089726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008026603 RMS 0.001131737 Search for a saddle point. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03239 0.00339 0.00419 0.00594 0.01054 Eigenvalues --- 0.01077 0.01488 0.01624 0.02066 0.02153 Eigenvalues --- 0.02310 0.02978 0.05364 0.05595 0.05613 Eigenvalues --- 0.05831 0.06888 0.06899 0.07262 0.07309 Eigenvalues --- 0.11347 0.13606 0.15382 0.15873 0.15975 Eigenvalues --- 0.15985 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.16376 0.16505 Eigenvalues --- 0.21064 0.21936 0.22006 0.24866 0.25000 Eigenvalues --- 0.25011 0.25134 0.31049 0.32093 0.32224 Eigenvalues --- 0.33527 0.33530 0.34550 0.34593 0.34598 Eigenvalues --- 0.34679 0.34684 0.34764 0.34910 0.34910 Eigenvalues --- 0.35003 0.35003 0.35193 0.35719 0.38716 Eigenvalues --- 0.54323 0.58740 1.00235 Eigenvectors required to have negative eigenvalues: D7 D8 D9 D10 R5 1 0.51641 0.51190 0.46712 0.46260 -0.11439 D6 D2 D4 A9 D23 1 0.07560 0.06716 0.06032 -0.04808 -0.03777 RFO step: Lambda0=2.429058805D-04 Lambda=-8.79526179D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05325248 RMS(Int)= 0.00088137 Iteration 2 RMS(Cart)= 0.00155665 RMS(Int)= 0.00014482 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00014481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76997 -0.00377 0.00000 -0.01031 -0.01031 2.75966 R2 2.06318 0.00010 0.00000 0.00019 0.00019 2.06337 R3 2.06106 -0.00012 0.00000 -0.00028 -0.00028 2.06078 R4 2.07973 0.00098 0.00000 0.00296 0.00296 2.08269 R5 2.72138 -0.00803 0.00000 -0.02151 -0.02151 2.69987 R6 2.76725 -0.00246 0.00000 -0.00532 -0.00532 2.76192 R7 2.51875 -0.00084 0.00000 -0.00275 -0.00275 2.51600 R8 2.05751 -0.00067 0.00000 -0.00259 -0.00259 2.05492 R9 2.79523 0.00042 0.00000 0.00124 0.00124 2.79648 R10 2.04683 0.00024 0.00000 0.00094 0.00094 2.04777 R11 2.28511 -0.00025 0.00000 -0.00027 -0.00027 2.28484 R12 2.55705 -0.00001 0.00000 -0.00025 -0.00025 2.55680 R13 2.73321 0.00019 0.00000 0.00095 0.00095 2.73415 R14 2.85928 -0.00001 0.00000 -0.00028 -0.00028 2.85900 R15 2.06248 -0.00000 0.00000 -0.00011 -0.00011 2.06236 R16 2.06250 -0.00002 0.00000 -0.00015 -0.00015 2.06234 R17 2.06402 0.00004 0.00000 0.00022 0.00022 2.06424 R18 2.06278 -0.00004 0.00000 -0.00023 -0.00023 2.06255 R19 2.06278 -0.00004 0.00000 -0.00023 -0.00023 2.06255 R20 2.08057 0.00065 0.00000 0.00145 0.00145 2.08202 R21 2.06161 -0.00003 0.00000 -0.00069 -0.00069 2.06092 R22 2.06312 0.00013 0.00000 0.00022 0.00022 2.06335 A1 1.89620 -0.00016 0.00000 -0.00109 -0.00109 1.89512 A2 1.91328 -0.00009 0.00000 -0.00062 -0.00062 1.91266 A3 1.98143 0.00046 0.00000 -0.00097 -0.00097 1.98046 A4 1.88795 0.00015 0.00000 0.00237 0.00237 1.89033 A5 1.88873 -0.00005 0.00000 0.00333 0.00333 1.89206 A6 1.89405 -0.00031 0.00000 -0.00278 -0.00278 1.89127 A7 2.00748 -0.00222 0.00000 -0.03695 -0.03731 1.97017 A8 1.97372 0.00119 0.00000 -0.00188 -0.00271 1.97102 A9 1.98808 0.00007 0.00000 -0.00794 -0.00873 1.97935 A10 2.20207 -0.00334 0.00000 -0.01963 -0.01965 2.18242 A11 2.01891 0.00108 0.00000 0.00445 0.00443 2.02335 A12 2.06219 0.00227 0.00000 0.01523 0.01521 2.07741 A13 2.10653 0.00034 0.00000 0.00103 0.00103 2.10756 A14 2.13933 -0.00061 0.00000 -0.00347 -0.00347 2.13585 A15 2.03732 0.00028 0.00000 0.00245 0.00245 2.03977 A16 2.20157 -0.00027 0.00000 -0.00122 -0.00135 2.20023 A17 1.92688 0.00034 0.00000 0.00126 0.00113 1.92801 A18 2.15469 -0.00007 0.00000 0.00022 0.00009 2.15478 A19 2.02428 0.00016 0.00000 0.00061 0.00061 2.02489 A20 1.87988 0.00010 0.00000 0.00013 0.00013 1.88001 A21 1.89478 -0.00003 0.00000 -0.00045 -0.00045 1.89433 A22 1.89499 -0.00005 0.00000 -0.00077 -0.00077 1.89422 A23 1.95689 -0.00005 0.00000 -0.00015 -0.00015 1.95673 A24 1.95681 -0.00002 0.00000 0.00001 0.00001 1.95682 A25 1.87891 0.00005 0.00000 0.00118 0.00118 1.88009 A26 1.91331 0.00007 0.00000 0.00004 0.00004 1.91336 A27 1.93840 -0.00001 0.00000 0.00026 0.00026 1.93865 A28 1.93840 -0.00001 0.00000 0.00029 0.00029 1.93869 A29 1.89030 -0.00005 0.00000 -0.00101 -0.00101 1.88929 A30 1.89029 -0.00005 0.00000 -0.00098 -0.00098 1.88931 A31 1.89181 0.00005 0.00000 0.00134 0.00134 1.89315 A32 1.97648 0.00052 0.00000 0.00546 0.00546 1.98194 A33 1.91410 0.00006 0.00000 -0.00085 -0.00085 1.91325 A34 1.89652 0.00032 0.00000 -0.00077 -0.00077 1.89574 A35 1.89364 -0.00044 0.00000 -0.00240 -0.00240 1.89123 A36 1.89250 -0.00036 0.00000 -0.00249 -0.00249 1.89000 A37 1.88868 -0.00013 0.00000 0.00091 0.00091 1.88958 D1 -2.95020 -0.00039 0.00000 -0.00408 -0.00393 -2.95413 D2 1.00740 0.00054 0.00000 0.04767 0.04751 1.05492 D3 -0.89042 -0.00036 0.00000 -0.00221 -0.00206 -0.89248 D4 3.06718 0.00058 0.00000 0.04954 0.04939 3.11657 D5 1.23079 -0.00050 0.00000 -0.00691 -0.00675 1.22404 D6 -1.09479 0.00043 0.00000 0.04485 0.04469 -1.05010 D7 -1.11503 0.00111 0.00000 -0.02496 -0.02524 -1.14028 D8 2.03150 0.00091 0.00000 -0.03616 -0.03642 1.99508 D9 1.20387 0.00068 0.00000 -0.07448 -0.07423 1.12964 D10 -1.93279 0.00048 0.00000 -0.08568 -0.08540 -2.01819 D11 1.13673 -0.00107 0.00000 -0.09744 -0.09757 1.03915 D12 -3.02855 -0.00124 0.00000 -0.09743 -0.09756 -3.12612 D13 -0.96725 -0.00118 0.00000 -0.09727 -0.09740 -1.06465 D14 -1.19815 0.00096 0.00000 -0.03232 -0.03219 -1.23034 D15 0.91975 0.00079 0.00000 -0.03231 -0.03218 0.88758 D16 2.98106 0.00085 0.00000 -0.03215 -0.03202 2.94904 D17 -3.13961 -0.00008 0.00000 -0.00458 -0.00460 3.13898 D18 0.00006 -0.00001 0.00000 -0.00221 -0.00223 -0.00217 D19 -0.00307 0.00012 0.00000 0.00684 0.00686 0.00379 D20 3.13661 0.00019 0.00000 0.00921 0.00923 -3.13735 D21 -0.00130 -0.00026 0.00000 -0.00994 -0.00993 -0.01123 D22 3.13073 0.00029 0.00000 0.01898 0.01898 -3.13348 D23 -3.14108 -0.00033 0.00000 -0.01217 -0.01217 3.12994 D24 -0.00906 0.00022 0.00000 0.01675 0.01674 0.00768 D25 -3.13646 -0.00024 0.00000 -0.01416 -0.01417 3.13256 D26 -0.00413 0.00029 0.00000 0.01382 0.01383 0.00970 D27 3.14131 0.00001 0.00000 0.00028 0.00028 -3.14159 D28 -1.01926 -0.00001 0.00000 -0.00009 -0.00009 -1.01935 D29 1.01868 0.00001 0.00000 0.00065 0.00065 1.01932 D30 3.14143 0.00001 0.00000 0.00018 0.00018 -3.14157 D31 -1.05351 -0.00002 0.00000 -0.00088 -0.00088 -1.05439 D32 1.05321 0.00003 0.00000 0.00119 0.00119 1.05439 D33 1.05792 0.00001 0.00000 0.00075 0.00075 1.05867 D34 -3.13702 -0.00002 0.00000 -0.00031 -0.00031 -3.13733 D35 -1.03030 0.00003 0.00000 0.00176 0.00176 -1.02855 D36 -1.05803 -0.00001 0.00000 -0.00068 -0.00068 -1.05872 D37 1.03021 -0.00004 0.00000 -0.00175 -0.00175 1.02846 D38 3.13693 0.00002 0.00000 0.00032 0.00032 3.13725 Item Value Threshold Converged? Maximum Force 0.008027 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.158407 0.001800 NO RMS Displacement 0.053614 0.001200 NO Predicted change in Energy=-3.388531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011029 0.012572 0.022174 2 7 0 0.126742 -0.119147 1.471959 3 6 0 1.481417 -0.097504 1.925397 4 6 0 2.396164 -1.023542 1.645508 5 6 0 3.776985 -0.904301 2.164178 6 8 0 4.205311 -0.003511 2.847553 7 8 0 4.530753 -1.947625 1.747145 8 6 0 5.911988 -1.944954 2.177914 9 6 0 6.573378 -3.182031 1.611241 10 1 0 7.621209 -3.211310 1.918518 11 1 0 6.085546 -4.088755 1.973375 12 1 0 6.536954 -3.181883 0.520396 13 1 0 6.384361 -1.027388 1.822956 14 1 0 5.935028 -1.929874 3.268912 15 1 0 2.175379 -1.891498 1.035450 16 1 0 1.763534 0.753985 2.540092 17 6 0 -0.646344 -1.238860 2.005534 18 1 0 -0.350073 -2.215711 1.590978 19 1 0 -0.534400 -1.277555 3.089677 20 1 0 -1.701171 -1.074935 1.776054 21 1 0 -1.038172 0.180335 -0.229322 22 1 0 0.586075 0.876206 -0.313510 23 1 0 0.363398 -0.874563 -0.528717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460349 0.000000 3 C 2.407575 1.428712 0.000000 4 C 3.065553 2.449148 1.331407 0.000000 5 C 4.428461 3.797355 2.444907 1.479832 0.000000 6 O 5.057176 4.305851 2.877292 2.399664 1.209086 7 O 5.219751 4.776439 3.571158 2.328246 1.352999 8 C 6.580308 6.107456 4.806953 3.673347 2.375160 9 C 7.469608 7.138611 5.961632 4.702059 3.648781 10 H 8.479645 8.119601 6.884249 5.671151 4.490066 11 H 7.584710 7.177503 6.093471 4.807761 3.937842 12 H 7.282889 7.167750 6.086532 4.803171 3.937870 13 H 6.704006 6.332921 4.991396 3.992144 2.632488 14 H 7.029095 6.343813 4.999727 3.997554 2.632373 15 H 3.055589 2.743844 2.119435 1.083635 2.194021 16 H 3.156086 2.140643 1.087416 2.088085 2.635376 17 C 2.435557 1.461547 2.415881 3.071292 4.438799 18 H 2.748961 2.153392 2.820104 2.994338 4.368176 19 H 3.372165 2.096670 2.609901 3.276942 4.425371 20 H 2.681491 2.085011 3.332647 4.099736 5.494538 21 H 1.091887 2.083524 3.326911 4.093772 5.485528 22 H 1.090516 2.095141 2.600472 3.274632 4.414867 23 H 1.102113 2.151596 2.806504 2.980200 4.348005 6 7 8 9 10 6 O 0.000000 7 O 2.257518 0.000000 8 C 2.670274 1.446852 0.000000 9 C 4.152011 2.390511 1.512915 0.000000 10 H 4.777179 3.343230 2.142984 1.092349 0.000000 11 H 4.581341 2.655749 2.160519 1.091453 1.769514 12 H 4.577583 2.655777 2.160541 1.091452 1.769525 13 H 2.616559 2.070857 1.091357 2.173255 2.511661 14 H 2.623040 2.070768 1.091345 2.173306 2.511742 15 H 3.311924 2.461188 3.907727 4.619459 5.672634 16 H 2.574997 3.947779 4.962370 6.284073 7.100864 17 C 5.076775 5.231772 6.598485 7.487039 8.500033 18 H 5.217694 4.890676 6.295332 6.990590 8.039890 19 H 4.913926 5.282722 6.544666 7.505551 8.463154 20 H 6.097753 6.292796 7.673240 8.540208 9.565101 21 H 6.082358 6.280729 7.656132 8.522257 9.544702 22 H 4.885191 5.270749 6.521617 7.484767 8.436992 23 H 5.188278 4.868045 6.265656 6.961873 8.007819 11 12 13 14 15 11 H 0.000000 12 H 1.771252 0.000000 13 H 3.079592 2.522260 0.000000 14 H 2.522268 3.079639 1.762716 0.000000 15 H 4.582254 4.577522 4.368339 4.373190 0.000000 16 H 6.515603 6.508130 5.003960 5.013546 3.071179 17 C 7.310354 7.588197 7.036254 6.737068 3.054360 18 H 6.713547 7.036389 6.842406 6.511502 2.606075 19 H 7.278232 7.760909 7.038211 6.504702 3.455383 20 H 8.351946 8.595498 8.085807 7.827584 4.030248 21 H 8.592110 8.321605 7.795154 8.081840 4.027288 22 H 7.754022 7.250961 6.465932 7.022758 3.464934 23 H 7.023851 6.673617 6.465735 6.824862 2.600779 16 17 18 19 20 16 H 0.000000 17 C 3.172490 0.000000 18 H 3.766595 1.101758 0.000000 19 H 3.116038 1.090594 1.777698 0.000000 20 H 3.991601 1.091875 1.777945 1.768619 0.000000 21 H 3.980990 2.676233 3.086747 3.659916 2.456991 22 H 3.089400 3.371991 3.750120 4.180410 3.661246 23 H 3.745683 2.752220 2.607839 3.749829 3.100735 21 22 23 21 H 0.000000 22 H 1.769040 0.000000 23 H 1.779563 1.777946 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.216648 -0.556148 1.225374 2 7 0 2.892291 0.170470 0.000859 3 6 0 1.557812 0.680709 -0.005425 4 6 0 0.454459 -0.064433 -0.009998 5 6 0 -0.884389 0.565949 -0.013037 6 8 0 -1.112065 1.753342 -0.000811 7 8 0 -1.852393 -0.379324 -0.007248 8 6 0 -3.214840 0.107531 0.002290 9 6 0 -4.133314 -1.094671 0.007556 10 1 0 -5.173622 -0.761604 0.014787 11 1 0 -3.977987 -1.711177 -0.879610 12 1 0 -3.966095 -1.712546 0.891602 13 1 0 -3.353216 0.734112 0.885074 14 1 0 -3.364949 0.735456 -0.877603 15 1 0 0.485803 -1.147614 -0.011264 16 1 0 1.462909 1.763963 -0.000336 17 6 0 3.235572 -0.572474 -1.210055 18 1 0 2.720779 -1.543121 -1.291923 19 1 0 2.986288 0.023750 -2.088558 20 1 0 4.312209 -0.754213 -1.214075 21 1 0 4.291738 -0.746133 1.242817 22 1 0 2.962806 0.055678 2.091664 23 1 0 2.691274 -1.520764 1.315654 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2578554 0.4957542 0.4738627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.9109270980 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999581 0.028933 0.000091 0.000997 Ang= 3.32 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.899022049 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001781262 0.000242436 0.000075179 2 7 -0.000101672 0.000129493 0.000416689 3 6 0.000919192 0.000127146 0.000509498 4 6 0.001814201 -0.000746987 0.001408361 5 6 0.000489245 0.000965630 -0.002529263 6 8 -0.000258282 -0.000456100 0.000935438 7 8 -0.000010399 -0.000440634 0.000670290 8 6 -0.000143345 0.000004806 -0.000044467 9 6 0.000109156 -0.000009427 0.000065582 10 1 0.000004102 0.000013704 0.000002947 11 1 -0.000038693 -0.000025174 -0.000025382 12 1 -0.000039461 -0.000013986 -0.000028416 13 1 0.000002268 0.000017949 0.000026953 14 1 0.000061897 0.000015538 0.000016090 15 1 -0.000086570 0.000198166 0.000234962 16 1 0.000409978 -0.000102542 0.000160735 17 6 -0.000655457 0.000864609 -0.000570674 18 1 0.000254763 -0.000187404 -0.000086690 19 1 -0.000183414 -0.000023294 -0.000090698 20 1 -0.000432518 -0.000504934 0.000066942 21 1 -0.000162806 -0.000075188 -0.000923601 22 1 -0.000194351 0.000027095 -0.000251216 23 1 0.000023425 -0.000020903 -0.000039259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529263 RMS 0.000579838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003504359 RMS 0.000596446 Search for a saddle point. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02347 0.00231 0.00375 0.00594 0.01054 Eigenvalues --- 0.01077 0.01613 0.01778 0.02063 0.02070 Eigenvalues --- 0.02310 0.02984 0.05364 0.05596 0.05615 Eigenvalues --- 0.05831 0.06888 0.06895 0.07262 0.07317 Eigenvalues --- 0.11347 0.13606 0.15553 0.15849 0.15962 Eigenvalues --- 0.15983 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16180 0.16368 0.16945 Eigenvalues --- 0.21226 0.21937 0.21969 0.24506 0.25000 Eigenvalues --- 0.25003 0.25037 0.31049 0.31819 0.32157 Eigenvalues --- 0.33526 0.33544 0.34550 0.34593 0.34610 Eigenvalues --- 0.34679 0.34683 0.34764 0.34910 0.34910 Eigenvalues --- 0.35003 0.35004 0.35185 0.35722 0.38715 Eigenvalues --- 0.54324 0.58814 1.00234 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 D14 1 0.50635 0.49970 0.46256 0.45591 0.11411 D16 D15 D11 R5 D13 1 0.10194 0.09015 0.08456 -0.08225 0.07239 RFO step: Lambda0=1.296610399D-05 Lambda=-2.84373773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03913582 RMS(Int)= 0.00075695 Iteration 2 RMS(Cart)= 0.00150698 RMS(Int)= 0.00024241 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00024240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75966 0.00131 0.00000 0.00405 0.00405 2.76371 R2 2.06337 0.00036 0.00000 0.00139 0.00139 2.06476 R3 2.06078 -0.00000 0.00000 -0.00031 -0.00031 2.06046 R4 2.08269 0.00004 0.00000 0.00029 0.00029 2.08298 R5 2.69987 0.00350 0.00000 0.01269 0.01269 2.71256 R6 2.76192 0.00018 0.00000 0.00017 0.00017 2.76209 R7 2.51600 0.00149 0.00000 0.00237 0.00237 2.51837 R8 2.05492 0.00012 0.00000 -0.00064 -0.00064 2.05428 R9 2.79648 -0.00015 0.00000 -0.00021 -0.00021 2.79627 R10 2.04777 -0.00027 0.00000 -0.00098 -0.00098 2.04680 R11 2.28484 0.00010 0.00000 0.00007 0.00007 2.28491 R12 2.55680 0.00010 0.00000 0.00013 0.00013 2.55693 R13 2.73415 -0.00004 0.00000 0.00018 0.00018 2.73433 R14 2.85900 0.00004 0.00000 0.00007 0.00007 2.85907 R15 2.06236 0.00001 0.00000 0.00003 0.00003 2.06239 R16 2.06234 0.00002 0.00000 0.00006 0.00006 2.06240 R17 2.06424 0.00000 0.00000 0.00009 0.00009 2.06433 R18 2.06255 0.00003 0.00000 0.00011 0.00011 2.06265 R19 2.06255 0.00003 0.00000 0.00010 0.00010 2.06265 R20 2.08202 0.00027 0.00000 0.00107 0.00107 2.08309 R21 2.06092 -0.00011 0.00000 -0.00050 -0.00050 2.06043 R22 2.06335 0.00033 0.00000 0.00132 0.00132 2.06467 A1 1.89512 0.00121 0.00000 0.00900 0.00899 1.90411 A2 1.91266 0.00026 0.00000 0.00085 0.00085 1.91351 A3 1.98046 -0.00030 0.00000 -0.00158 -0.00158 1.97887 A4 1.89033 -0.00053 0.00000 -0.00230 -0.00231 1.88801 A5 1.89206 -0.00053 0.00000 -0.00428 -0.00428 1.88778 A6 1.89127 -0.00014 0.00000 -0.00186 -0.00186 1.88940 A7 1.97017 0.00161 0.00000 0.00584 0.00571 1.97588 A8 1.97102 -0.00165 0.00000 -0.01495 -0.01497 1.95605 A9 1.97935 0.00015 0.00000 -0.00625 -0.00629 1.97306 A10 2.18242 0.00149 0.00000 0.00514 0.00513 2.18755 A11 2.02335 -0.00030 0.00000 -0.00315 -0.00316 2.02019 A12 2.07741 -0.00119 0.00000 -0.00195 -0.00196 2.07545 A13 2.10756 0.00055 0.00000 0.00308 0.00308 2.11064 A14 2.13585 -0.00039 0.00000 -0.00286 -0.00286 2.13299 A15 2.03977 -0.00015 0.00000 -0.00021 -0.00021 2.03955 A16 2.20023 -0.00014 0.00000 -0.00057 -0.00194 2.19828 A17 1.92801 0.00026 0.00000 0.00221 0.00084 1.92885 A18 2.15478 -0.00010 0.00000 0.00004 -0.00134 2.15344 A19 2.02489 -0.00004 0.00000 -0.00009 -0.00009 2.02480 A20 1.88001 0.00001 0.00000 0.00028 0.00028 1.88030 A21 1.89433 -0.00001 0.00000 0.00006 0.00006 1.89439 A22 1.89422 0.00004 0.00000 0.00074 0.00074 1.89495 A23 1.95673 0.00002 0.00000 -0.00014 -0.00014 1.95660 A24 1.95682 -0.00003 0.00000 -0.00044 -0.00044 1.95638 A25 1.88009 -0.00002 0.00000 -0.00045 -0.00045 1.87964 A26 1.91336 -0.00001 0.00000 0.00015 0.00015 1.91351 A27 1.93865 0.00000 0.00000 -0.00005 -0.00005 1.93860 A28 1.93869 -0.00001 0.00000 -0.00024 -0.00024 1.93845 A29 1.88929 0.00002 0.00000 0.00022 0.00022 1.88952 A30 1.88931 0.00002 0.00000 0.00015 0.00015 1.88946 A31 1.89315 -0.00002 0.00000 -0.00023 -0.00023 1.89293 A32 1.98194 -0.00042 0.00000 -0.00394 -0.00394 1.97799 A33 1.91325 0.00010 0.00000 -0.00004 -0.00005 1.91320 A34 1.89574 0.00088 0.00000 0.00783 0.00782 1.90357 A35 1.89123 -0.00001 0.00000 -0.00155 -0.00156 1.88968 A36 1.89000 -0.00024 0.00000 -0.00114 -0.00114 1.88887 A37 1.88958 -0.00032 0.00000 -0.00111 -0.00112 1.88847 D1 -2.95413 -0.00010 0.00000 -0.01568 -0.01570 -2.96983 D2 1.05492 -0.00026 0.00000 0.00150 0.00151 1.05642 D3 -0.89248 0.00011 0.00000 -0.01271 -0.01272 -0.90520 D4 3.11657 -0.00005 0.00000 0.00447 0.00448 3.12105 D5 1.22404 -0.00009 0.00000 -0.01556 -0.01557 1.20847 D6 -1.05010 -0.00025 0.00000 0.00162 0.00163 -1.04847 D7 -1.14028 0.00011 0.00000 0.02765 0.02768 -1.11260 D8 1.99508 0.00027 0.00000 0.03482 0.03484 2.02993 D9 1.12964 -0.00063 0.00000 0.00602 0.00599 1.13563 D10 -2.01819 -0.00047 0.00000 0.01318 0.01315 -2.00503 D11 1.03915 0.00066 0.00000 -0.04445 -0.04440 0.99475 D12 -3.12612 0.00044 0.00000 -0.04917 -0.04912 3.10795 D13 -1.06465 0.00062 0.00000 -0.04596 -0.04590 -1.11056 D14 -1.23034 -0.00024 0.00000 -0.03326 -0.03331 -1.26366 D15 0.88758 -0.00046 0.00000 -0.03798 -0.03803 0.84955 D16 2.94904 -0.00027 0.00000 -0.03477 -0.03482 2.91422 D17 3.13898 0.00000 0.00000 -0.00016 -0.00016 3.13882 D18 -0.00217 0.00000 0.00000 0.00142 0.00142 -0.00075 D19 0.00379 -0.00017 0.00000 -0.00753 -0.00753 -0.00373 D20 -3.13735 -0.00017 0.00000 -0.00595 -0.00595 3.13988 D21 -0.01123 0.00067 0.00000 0.04898 0.04894 0.03771 D22 -3.13348 -0.00064 0.00000 -0.04632 -0.04628 3.10342 D23 3.12994 0.00067 0.00000 0.04749 0.04745 -3.10580 D24 0.00768 -0.00064 0.00000 -0.04781 -0.04777 -0.04009 D25 3.13256 0.00062 0.00000 0.04607 0.04606 -3.10457 D26 0.00970 -0.00065 0.00000 -0.04626 -0.04624 -0.03654 D27 -3.14159 -0.00001 0.00000 0.00003 0.00003 -3.14156 D28 -1.01935 0.00001 0.00000 0.00007 0.00007 -1.01928 D29 1.01932 -0.00000 0.00000 -0.00003 -0.00003 1.01929 D30 -3.14157 -0.00002 0.00000 -0.00036 -0.00036 3.14126 D31 -1.05439 0.00001 0.00000 -0.00001 -0.00001 -1.05441 D32 1.05439 -0.00003 0.00000 -0.00050 -0.00050 1.05390 D33 1.05867 -0.00001 0.00000 -0.00053 -0.00053 1.05814 D34 -3.13733 0.00001 0.00000 -0.00019 -0.00019 -3.13753 D35 -1.02855 -0.00003 0.00000 -0.00067 -0.00067 -1.02922 D36 -1.05872 0.00002 0.00000 0.00047 0.00047 -1.05825 D37 1.02846 0.00004 0.00000 0.00081 0.00081 1.02927 D38 3.13725 0.00001 0.00000 0.00033 0.00033 3.13758 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.125028 0.001800 NO RMS Displacement 0.039042 0.001200 NO Predicted change in Energy=-1.393818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020945 0.013843 0.027921 2 7 0 0.121148 -0.110608 1.478163 3 6 0 1.487651 -0.085526 1.916904 4 6 0 2.412873 -0.993882 1.608946 5 6 0 3.798236 -0.869835 2.113879 6 8 0 4.210760 -0.003481 2.849567 7 8 0 4.544672 -1.925495 1.714870 8 6 0 5.913089 -1.948785 2.184490 9 6 0 6.568422 -3.195908 1.632904 10 1 0 7.606589 -3.244513 1.969327 11 1 0 6.054531 -4.094819 1.978255 12 1 0 6.562459 -3.192237 0.541419 13 1 0 6.411676 -1.038871 1.846027 14 1 0 5.906337 -1.937041 3.275781 15 1 0 2.195196 -1.850282 0.982577 16 1 0 1.764570 0.752497 2.551546 17 6 0 -0.629204 -1.247532 2.008024 18 1 0 -0.347635 -2.208949 1.548116 19 1 0 -0.468238 -1.323062 3.083761 20 1 0 -1.695262 -1.084307 1.833104 21 1 0 -1.075345 0.163365 -0.216438 22 1 0 0.535828 0.883779 -0.321474 23 1 0 0.337685 -0.870201 -0.524206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462491 0.000000 3 C 2.419503 1.435427 0.000000 4 C 3.072234 2.459529 1.332661 0.000000 5 C 4.440524 3.808088 2.448008 1.479721 0.000000 6 O 5.086189 4.314760 2.879569 2.398423 1.209124 7 O 5.239436 4.787213 3.573749 2.328881 1.353068 8 C 6.611766 6.117546 4.809141 3.673499 2.375231 9 C 7.503214 7.149151 5.964006 4.702986 3.649094 10 H 8.518522 8.129848 6.886462 5.671851 4.490383 11 H 7.589223 7.164430 6.077383 4.797277 3.938246 12 H 7.340561 7.201695 6.107151 4.815749 3.937907 13 H 6.767003 6.369281 5.015966 4.006077 2.632562 14 H 7.034715 6.327377 4.979904 3.983990 2.633066 15 H 3.049198 2.752044 2.118479 1.083117 2.193367 16 H 3.178420 2.144279 1.087077 2.087733 2.638051 17 C 2.425254 1.461635 2.416534 3.078610 4.444782 18 H 2.712661 2.151206 2.830761 3.016703 4.393355 19 H 3.365344 2.096512 2.592016 3.253343 4.398737 20 H 2.695915 2.091272 3.336992 4.115239 5.504848 21 H 1.092624 2.092445 3.343956 4.103524 5.499970 22 H 1.090349 2.097489 2.618369 3.282596 4.432766 23 H 1.102268 2.152522 2.810188 2.978597 4.351426 6 7 8 9 10 6 O 0.000000 7 O 2.256806 0.000000 8 C 2.669168 1.446945 0.000000 9 C 4.150955 2.390864 1.512952 0.000000 10 H 4.776061 3.343635 2.143163 1.092398 0.000000 11 H 4.571402 2.656127 2.160556 1.091509 1.769742 12 H 4.585433 2.655765 2.160448 1.091507 1.769706 13 H 2.631188 2.070992 1.091370 2.173201 2.511549 14 H 2.606778 2.071402 1.091375 2.173050 2.511406 15 H 3.310412 2.462102 3.908584 4.621552 5.674569 16 H 2.577629 3.949764 4.964057 6.285762 7.102412 17 C 5.067654 5.226334 6.582134 7.466104 8.474534 18 H 5.228464 4.903348 6.298359 6.986639 8.032403 19 H 4.867152 5.231257 6.474685 7.424764 8.374770 20 H 6.089538 6.297487 7.665363 8.531553 9.550365 21 H 6.113193 6.299037 7.685300 8.551722 9.579518 22 H 4.934356 5.301844 6.574056 7.540267 8.502131 23 H 5.209056 4.881172 6.291701 6.991718 8.043135 11 12 13 14 15 11 H 0.000000 12 H 1.771197 0.000000 13 H 3.079587 2.522246 0.000000 14 H 2.522209 3.079407 1.762462 0.000000 15 H 4.574253 4.590038 4.379799 4.363356 0.000000 16 H 6.498377 6.528497 5.030144 4.991229 3.069456 17 C 7.265001 7.592946 7.045834 6.692976 3.064651 18 H 6.687993 7.051928 6.866303 6.493914 2.629537 19 H 7.172956 7.706362 6.996139 6.406953 3.433193 20 H 8.315259 8.619847 8.107075 7.784136 4.055339 21 H 8.589757 8.376781 7.858410 8.084007 4.023536 22 H 7.780185 7.326580 6.551354 7.052634 3.453859 23 H 7.024443 6.728686 6.522256 6.825535 2.584821 16 17 18 19 20 16 H 0.000000 17 C 3.166336 0.000000 18 H 3.773386 1.102325 0.000000 19 H 3.094613 1.090332 1.776948 0.000000 20 H 3.982517 1.092574 1.778240 1.768257 0.000000 21 H 4.009230 2.671685 3.044846 3.670061 2.478226 22 H 3.127504 3.365464 3.720329 4.180182 3.673327 23 H 3.758909 2.736685 2.560553 3.724516 3.120196 21 22 23 21 H 0.000000 22 H 1.768023 0.000000 23 H 1.777536 1.776741 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.248764 -0.538674 1.208970 2 7 0 2.899603 0.178531 -0.016830 3 6 0 1.556553 0.685139 -0.012790 4 6 0 0.452069 -0.059288 0.031130 5 6 0 -0.888187 0.567831 0.034434 6 8 0 -1.117653 1.752823 -0.037129 7 8 0 -1.854757 -0.379024 0.034123 8 6 0 -3.217501 0.105277 -0.010944 9 6 0 -4.134651 -1.097972 -0.003711 10 1 0 -5.175083 -0.766705 -0.036828 11 1 0 -3.951261 -1.736453 -0.869796 12 1 0 -3.993874 -1.693140 0.900359 13 1 0 -3.384013 0.753766 0.850929 14 1 0 -3.341703 0.710652 -0.910497 15 1 0 0.486146 -1.141251 0.067719 16 1 0 1.459904 1.767272 -0.049975 17 6 0 3.215369 -0.596174 -1.215372 18 1 0 2.724762 -1.583017 -1.239151 19 1 0 2.908542 -0.040451 -2.101856 20 1 0 4.295802 -0.750412 -1.266274 21 1 0 4.322676 -0.740001 1.211783 22 1 0 3.016751 0.081630 2.075142 23 1 0 2.718902 -1.498835 1.320011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2575924 0.4947334 0.4726305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.5337756810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.35D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006797 -0.001094 -0.000276 Ang= 0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.898734037 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118438 0.000660719 -0.000182765 2 7 0.001651392 -0.000953929 -0.000289876 3 6 -0.000844034 -0.000176257 -0.000894288 4 6 0.000874811 0.002120638 -0.002682929 5 6 -0.002995889 -0.005633394 0.008679074 6 8 0.001174809 0.002467771 -0.003176188 7 8 0.000864901 0.001453255 -0.002551739 8 6 -0.000010452 0.000073169 -0.000073537 9 6 0.000036841 0.000020994 -0.000103435 10 1 -0.000050530 0.000013658 0.000017690 11 1 -0.000010006 0.000006915 -0.000011137 12 1 -0.000005465 -0.000037757 0.000000073 13 1 0.000072095 -0.000022349 0.000025789 14 1 -0.000157320 0.000049454 -0.000010131 15 1 0.000029500 -0.000055887 -0.000186495 16 1 0.000151333 0.000054103 0.000144651 17 6 -0.000866018 0.000014954 0.000874029 18 1 0.000256236 0.000011410 0.000158724 19 1 -0.000400102 -0.000008735 0.000130706 20 1 0.000114408 -0.000104707 -0.000279273 21 1 0.000135696 -0.000115598 0.000452775 22 1 -0.000087213 0.000190813 -0.000179425 23 1 -0.000053433 -0.000029239 0.000137706 ------------------------------------------------------------------- Cartesian Forces: Max 0.008679074 RMS 0.001539540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715935 RMS 0.000690274 Search for a saddle point. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02587 -0.00945 0.00455 0.00594 0.01053 Eigenvalues --- 0.01077 0.01642 0.01832 0.02067 0.02310 Eigenvalues --- 0.02961 0.05340 0.05505 0.05596 0.05635 Eigenvalues --- 0.05832 0.06887 0.06947 0.07263 0.07325 Eigenvalues --- 0.11348 0.13609 0.15617 0.15830 0.15963 Eigenvalues --- 0.15981 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16047 0.16182 0.16404 0.16818 Eigenvalues --- 0.21272 0.21937 0.21952 0.24941 0.24981 Eigenvalues --- 0.25000 0.25387 0.31049 0.31872 0.32255 Eigenvalues --- 0.33527 0.33556 0.34550 0.34593 0.34613 Eigenvalues --- 0.34679 0.34684 0.34767 0.34910 0.34910 Eigenvalues --- 0.35003 0.35004 0.35191 0.35722 0.38716 Eigenvalues --- 0.54324 0.58834 1.00236 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 A9 1 0.54499 0.52336 0.44095 0.41932 -0.08073 D6 D12 D3 D2 D1 1 0.07995 -0.07130 -0.07045 0.06682 -0.06601 RFO step: Lambda0=8.826396005D-06 Lambda=-9.47152626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08580201 RMS(Int)= 0.02323723 Iteration 2 RMS(Cart)= 0.03256097 RMS(Int)= 0.00175998 Iteration 3 RMS(Cart)= 0.00149247 RMS(Int)= 0.00102289 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00102289 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76371 -0.00018 0.00000 -0.00233 -0.00233 2.76137 R2 2.06476 -0.00025 0.00000 0.00035 0.00035 2.06511 R3 2.06046 0.00017 0.00000 0.00101 0.00101 2.06147 R4 2.08298 -0.00006 0.00000 0.00264 0.00264 2.08562 R5 2.71256 -0.00107 0.00000 0.03657 0.03657 2.74913 R6 2.76209 0.00085 0.00000 -0.00377 -0.00377 2.75832 R7 2.51837 -0.00042 0.00000 0.00155 0.00155 2.51991 R8 2.05428 0.00016 0.00000 0.00224 0.00224 2.05652 R9 2.79627 -0.00019 0.00000 -0.00312 -0.00312 2.79315 R10 2.04680 0.00015 0.00000 0.00163 0.00163 2.04843 R11 2.28491 0.00024 0.00000 0.00091 0.00091 2.28583 R12 2.55693 -0.00001 0.00000 0.00008 0.00008 2.55701 R13 2.73433 -0.00017 0.00000 -0.00071 -0.00071 2.73362 R14 2.85907 0.00002 0.00000 -0.00041 -0.00041 2.85866 R15 2.06239 0.00001 0.00000 0.00014 0.00014 2.06253 R16 2.06240 -0.00001 0.00000 0.00010 0.00010 2.06250 R17 2.06433 -0.00004 0.00000 -0.00004 -0.00004 2.06429 R18 2.06265 -0.00000 0.00000 0.00018 0.00018 2.06283 R19 2.06265 -0.00000 0.00000 0.00021 0.00021 2.06286 R20 2.08309 -0.00001 0.00000 0.00460 0.00460 2.08769 R21 2.06043 0.00007 0.00000 -0.00132 -0.00132 2.05911 R22 2.06467 -0.00008 0.00000 0.00147 0.00147 2.06614 A1 1.90411 -0.00068 0.00000 0.00606 0.00604 1.91015 A2 1.91351 0.00040 0.00000 0.00821 0.00819 1.92170 A3 1.97887 -0.00010 0.00000 -0.00554 -0.00553 1.97334 A4 1.88801 0.00009 0.00000 -0.00196 -0.00201 1.88601 A5 1.88778 0.00023 0.00000 -0.00360 -0.00359 1.88419 A6 1.88940 0.00006 0.00000 -0.00329 -0.00328 1.88612 A7 1.97588 -0.00028 0.00000 0.01096 0.01097 1.98685 A8 1.95605 0.00037 0.00000 -0.00858 -0.00863 1.94742 A9 1.97306 0.00029 0.00000 0.00646 0.00647 1.97953 A10 2.18755 0.00028 0.00000 -0.00449 -0.00466 2.18288 A11 2.02019 -0.00000 0.00000 0.01125 0.01108 2.03126 A12 2.07545 -0.00027 0.00000 -0.00679 -0.00696 2.06849 A13 2.11064 -0.00023 0.00000 0.00472 0.00470 2.11534 A14 2.13299 0.00014 0.00000 -0.00817 -0.00819 2.12480 A15 2.03955 0.00008 0.00000 0.00348 0.00346 2.04301 A16 2.19828 0.00022 0.00000 0.00281 -0.00297 2.19531 A17 1.92885 -0.00009 0.00000 0.00428 -0.00152 1.92733 A18 2.15344 0.00024 0.00000 0.00642 0.00059 2.15404 A19 2.02480 -0.00006 0.00000 -0.00088 -0.00088 2.02392 A20 1.88030 -0.00005 0.00000 -0.00048 -0.00048 1.87982 A21 1.89439 0.00011 0.00000 0.00426 0.00426 1.89865 A22 1.89495 -0.00013 0.00000 -0.00056 -0.00056 1.89439 A23 1.95660 -0.00005 0.00000 -0.00161 -0.00161 1.95499 A24 1.95638 0.00014 0.00000 0.00025 0.00025 1.95663 A25 1.87964 -0.00002 0.00000 -0.00166 -0.00166 1.87798 A26 1.91351 -0.00004 0.00000 -0.00013 -0.00013 1.91338 A27 1.93860 -0.00002 0.00000 -0.00095 -0.00095 1.93765 A28 1.93845 0.00006 0.00000 0.00010 0.00010 1.93855 A29 1.88952 0.00002 0.00000 0.00103 0.00103 1.89055 A30 1.88946 0.00001 0.00000 0.00131 0.00131 1.89077 A31 1.89293 -0.00002 0.00000 -0.00128 -0.00128 1.89165 A32 1.97799 -0.00019 0.00000 -0.00525 -0.00525 1.97275 A33 1.91320 0.00043 0.00000 0.00333 0.00331 1.91652 A34 1.90357 -0.00013 0.00000 0.00895 0.00894 1.91251 A35 1.88968 -0.00007 0.00000 -0.00502 -0.00502 1.88465 A36 1.88887 0.00006 0.00000 -0.00200 -0.00199 1.88687 A37 1.88847 -0.00010 0.00000 0.00002 -0.00002 1.88845 D1 -2.96983 0.00012 0.00000 -0.04045 -0.04048 -3.01031 D2 1.05642 -0.00036 0.00000 -0.05145 -0.05146 1.00496 D3 -0.90520 0.00007 0.00000 -0.03444 -0.03444 -0.93963 D4 3.12105 -0.00041 0.00000 -0.04545 -0.04542 3.07564 D5 1.20847 0.00037 0.00000 -0.03651 -0.03653 1.17194 D6 -1.04847 -0.00011 0.00000 -0.04752 -0.04751 -1.09597 D7 -1.11260 -0.00009 0.00000 -0.04124 -0.04136 -1.15396 D8 2.02993 0.00001 0.00000 -0.00614 -0.00610 2.02382 D9 1.13563 0.00043 0.00000 -0.03778 -0.03782 1.09781 D10 -2.00503 0.00053 0.00000 -0.00268 -0.00256 -2.00759 D11 0.99475 0.00032 0.00000 -0.27861 -0.27863 0.71612 D12 3.10795 0.00040 0.00000 -0.28620 -0.28622 2.82173 D13 -1.11056 0.00045 0.00000 -0.27894 -0.27893 -1.38949 D14 -1.26366 0.00013 0.00000 -0.29196 -0.29195 -1.55560 D15 0.84955 0.00022 0.00000 -0.29955 -0.29955 0.55000 D16 2.91422 0.00027 0.00000 -0.29228 -0.29225 2.62197 D17 3.13882 0.00040 0.00000 0.03224 0.03214 -3.11223 D18 -0.00075 0.00023 0.00000 0.02151 0.02145 0.02070 D19 -0.00373 0.00030 0.00000 -0.00387 -0.00380 -0.00754 D20 3.13988 0.00013 0.00000 -0.01459 -0.01449 3.12539 D21 0.03771 -0.00272 0.00000 -0.09420 -0.09393 -0.05622 D22 3.10342 0.00252 0.00000 0.10176 0.10145 -3.07831 D23 -3.10580 -0.00255 0.00000 -0.08405 -0.08374 3.09365 D24 -0.04009 0.00269 0.00000 0.11192 0.11164 0.07156 D25 -3.10457 -0.00253 0.00000 -0.09662 -0.09657 3.08204 D26 -0.03654 0.00254 0.00000 0.09317 0.09312 0.05658 D27 -3.14156 0.00003 0.00000 0.00014 0.00014 -3.14142 D28 -1.01928 0.00000 0.00000 0.00040 0.00040 -1.01888 D29 1.01929 -0.00003 0.00000 0.00045 0.00045 1.01974 D30 3.14126 0.00008 0.00000 0.00213 0.00213 -3.13980 D31 -1.05441 0.00006 0.00000 0.00273 0.00273 -1.05168 D32 1.05390 0.00005 0.00000 0.00052 0.00052 1.05442 D33 1.05814 0.00001 0.00000 -0.00186 -0.00186 1.05628 D34 -3.13753 -0.00001 0.00000 -0.00126 -0.00126 -3.13878 D35 -1.02922 -0.00002 0.00000 -0.00346 -0.00346 -1.03268 D36 -1.05825 -0.00003 0.00000 0.00127 0.00127 -1.05697 D37 1.02927 -0.00005 0.00000 0.00187 0.00187 1.03114 D38 3.13758 -0.00006 0.00000 -0.00033 -0.00033 3.13725 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.468084 0.001800 NO RMS Displacement 0.108922 0.001200 NO Predicted change in Energy=-3.356247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008778 -0.008789 -0.007711 2 7 0 0.121452 -0.100525 1.444837 3 6 0 1.498159 -0.076611 1.914395 4 6 0 2.404870 -1.025403 1.678098 5 6 0 3.773176 -0.931126 2.229051 6 8 0 4.214738 -0.006280 2.871574 7 8 0 4.530670 -1.963409 1.791436 8 6 0 5.918800 -1.947307 2.198140 9 6 0 6.584292 -3.172659 1.611620 10 1 0 7.637207 -3.192763 1.901875 11 1 0 6.110823 -4.086857 1.974485 12 1 0 6.528724 -3.165521 0.521441 13 1 0 6.378248 -1.022989 1.843468 14 1 0 5.960838 -1.939425 3.288731 15 1 0 2.172216 -1.901020 1.082966 16 1 0 1.783871 0.772877 2.531694 17 6 0 -0.656318 -1.211583 1.984445 18 1 0 -0.595335 -2.123493 1.363810 19 1 0 -0.300475 -1.460410 2.983827 20 1 0 -1.707667 -0.920802 2.058855 21 1 0 -1.063329 0.101840 -0.272132 22 1 0 0.526303 0.866936 -0.377610 23 1 0 0.382607 -0.896530 -0.533834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461256 0.000000 3 C 2.443348 1.454778 0.000000 4 C 3.114667 2.474633 1.333480 0.000000 5 C 4.489653 3.826223 2.450491 1.478072 0.000000 6 O 5.111592 4.335834 2.881135 2.395541 1.209609 7 O 5.259663 4.799133 3.573689 2.326312 1.353112 8 C 6.615120 6.130849 4.808542 3.669884 2.374296 9 C 7.490052 7.157802 5.962041 4.699223 3.648022 10 H 8.499724 8.139865 6.884655 5.667881 4.489185 11 H 7.616381 7.214148 6.112475 4.816060 3.935484 12 H 7.279003 7.162402 6.065333 4.787915 3.937194 13 H 6.726780 6.336982 4.971512 3.976818 2.635055 14 H 7.087327 6.393742 5.027363 4.009299 2.631626 15 H 3.086559 2.752883 2.115205 1.083981 2.194830 16 H 3.205178 2.169730 1.088264 2.085205 2.636770 17 C 2.415514 1.459641 2.436153 3.082108 4.445099 18 H 2.587874 2.147731 2.979192 3.210266 4.610235 19 H 3.337902 2.096616 2.508719 3.035302 4.176657 20 H 2.826426 2.096555 3.318259 4.131450 5.483494 21 H 1.092811 2.095862 3.372531 4.135514 5.542086 22 H 1.090885 2.102664 2.662343 3.366882 4.535404 23 H 1.103663 2.148713 2.812570 2.999800 4.373865 6 7 8 9 10 6 O 0.000000 7 O 2.257624 0.000000 8 C 2.669256 1.446572 0.000000 9 C 4.150690 2.389975 1.512737 0.000000 10 H 4.775697 3.342765 2.142862 1.092375 0.000000 11 H 4.588138 2.653191 2.159761 1.091605 1.770459 12 H 4.567107 2.655218 2.160411 1.091618 1.770615 13 H 2.602206 2.073799 1.091444 2.171932 2.509245 14 H 2.638169 2.070712 1.091429 2.173076 2.510864 15 H 3.310748 2.463357 3.909302 4.622008 5.674975 16 H 2.575212 3.947170 4.960675 6.281547 7.098205 17 C 5.095777 5.244745 6.619602 7.510743 8.527278 18 H 5.467425 5.146301 6.569710 7.260110 8.319111 19 H 4.744917 5.001477 6.287587 7.225979 8.196248 20 H 6.047457 6.330512 7.696499 8.603921 9.618374 21 H 6.144312 6.310023 7.684489 8.529770 9.554059 22 H 4.992420 5.361956 6.605564 7.548152 8.499539 23 H 5.203324 4.873556 6.262368 6.945836 7.989655 11 12 13 14 15 11 H 0.000000 12 H 1.770547 0.000000 13 H 3.078306 2.522072 0.000000 14 H 2.522142 3.079562 1.761497 0.000000 15 H 4.591875 4.570934 4.363486 4.384123 0.000000 16 H 6.530698 6.485810 4.980672 5.037533 3.065836 17 C 7.352653 7.588352 7.038506 6.783633 3.047719 18 H 7.014291 7.248973 7.076160 6.835393 2.790646 19 H 7.001553 7.457125 6.789484 6.287008 3.149859 20 H 8.435627 8.674130 8.089428 7.833017 4.119062 21 H 8.605866 8.303293 7.817805 8.135443 4.039367 22 H 7.826830 7.286841 6.538369 7.131051 3.536084 23 H 7.020136 6.636014 6.450990 6.842244 2.612612 16 17 18 19 20 16 H 0.000000 17 C 3.192505 0.000000 18 H 3.926007 1.104757 0.000000 19 H 3.088121 1.089635 1.775128 0.000000 20 H 3.909342 1.093354 1.779561 1.768315 0.000000 21 H 4.051947 2.642513 2.801327 3.691048 2.625731 22 H 3.170863 3.361269 3.637757 4.171253 3.758056 23 H 3.761373 2.742326 2.462288 3.627465 3.330446 21 22 23 21 H 0.000000 22 H 1.767322 0.000000 23 H 1.776503 1.776194 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.244571 -0.633998 1.195496 2 7 0 2.907321 0.176808 0.027538 3 6 0 1.548258 0.695501 0.044451 4 6 0 0.443628 -0.047334 -0.034015 5 6 0 -0.897541 0.573811 -0.045910 6 8 0 -1.130735 1.755437 0.066043 7 8 0 -1.858956 -0.378329 -0.050580 8 6 0 -3.223018 0.098727 0.015154 9 6 0 -4.134017 -1.108828 -0.001102 10 1 0 -5.175704 -0.783283 0.045721 11 1 0 -3.997008 -1.690383 -0.914679 12 1 0 -3.938797 -1.759254 0.853570 13 1 0 -3.344852 0.690875 0.923871 14 1 0 -3.401104 0.759069 -0.835406 15 1 0 0.486897 -1.128456 -0.099722 16 1 0 1.444241 1.777698 0.092909 17 6 0 3.253011 -0.503943 -1.216499 18 1 0 3.010584 -1.581664 -1.201224 19 1 0 2.714626 -0.049778 -2.047871 20 1 0 4.324756 -0.399323 -1.405813 21 1 0 4.310743 -0.873085 1.176786 22 1 0 3.038881 -0.077062 2.110670 23 1 0 2.683667 -1.583495 1.239264 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2452400 0.4925862 0.4701301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6779830170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.53D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999627 -0.027286 0.000217 -0.001285 Ang= -3.13 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.896468861 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002189157 0.001937921 -0.000861012 2 7 0.012787825 0.001679865 0.002517263 3 6 -0.008659351 -0.003069042 -0.003389915 4 6 -0.005026609 -0.002531676 0.002990061 5 6 0.004853924 0.009133853 -0.013694114 6 8 -0.001526340 -0.003401523 0.005462083 7 8 -0.000903920 -0.002105549 0.004025856 8 6 0.000383883 -0.000235604 0.000382566 9 6 -0.000200658 -0.000331100 0.000071565 10 1 -0.000046397 -0.000036450 -0.000092451 11 1 0.000150970 -0.000025029 0.000007482 12 1 0.000103191 0.000074521 0.000065588 13 1 -0.000601254 0.000178302 -0.000207520 14 1 0.000093455 -0.000101598 0.000004586 15 1 0.000555013 0.000034260 0.000179693 16 1 -0.001695517 0.000711183 -0.001958610 17 6 -0.001178858 -0.003592946 0.001568628 18 1 0.000978358 0.001051716 0.001537682 19 1 -0.001433577 0.000470319 0.000514677 20 1 -0.000295260 -0.000523754 -0.001085455 21 1 0.000124670 0.000117876 0.001168174 22 1 -0.000120785 0.000273666 0.000255393 23 1 -0.000531920 0.000290790 0.000537778 ------------------------------------------------------------------- Cartesian Forces: Max 0.013694114 RMS 0.003217354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013862549 RMS 0.001962107 Search for a saddle point. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02593 0.00227 0.00460 0.00594 0.01053 Eigenvalues --- 0.01077 0.01658 0.01829 0.02067 0.02310 Eigenvalues --- 0.02963 0.05358 0.05596 0.05615 0.05831 Eigenvalues --- 0.06399 0.06889 0.06973 0.07263 0.07326 Eigenvalues --- 0.11348 0.13613 0.15616 0.15829 0.15963 Eigenvalues --- 0.15983 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16053 0.16186 0.16408 0.16799 Eigenvalues --- 0.21298 0.21937 0.21955 0.24892 0.24998 Eigenvalues --- 0.25008 0.26045 0.31049 0.31879 0.32373 Eigenvalues --- 0.33527 0.33584 0.34550 0.34594 0.34614 Eigenvalues --- 0.34679 0.34684 0.34773 0.34910 0.34910 Eigenvalues --- 0.35003 0.35004 0.35208 0.35723 0.38716 Eigenvalues --- 0.54324 0.58854 1.00236 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 D6 1 0.54498 0.52479 0.44007 0.41989 0.08230 A9 D2 D3 D4 D1 1 -0.08050 0.06955 -0.06803 0.06481 -0.06329 RFO step: Lambda0=2.602062995D-05 Lambda=-3.65837594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06343392 RMS(Int)= 0.00420410 Iteration 2 RMS(Cart)= 0.00459264 RMS(Int)= 0.00036672 Iteration 3 RMS(Cart)= 0.00001868 RMS(Int)= 0.00036641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76137 -0.00108 0.00000 -0.00149 -0.00149 2.75988 R2 2.06511 -0.00039 0.00000 -0.00106 -0.00106 2.06405 R3 2.06147 0.00007 0.00000 -0.00011 -0.00011 2.06136 R4 2.08562 -0.00068 0.00000 -0.00205 -0.00205 2.08357 R5 2.74913 -0.01386 0.00000 -0.04553 -0.04553 2.70360 R6 2.75832 0.00394 0.00000 0.00681 0.00681 2.76514 R7 2.51991 -0.00179 0.00000 -0.00185 -0.00185 2.51806 R8 2.05652 -0.00100 0.00000 -0.00142 -0.00142 2.05511 R9 2.79315 0.00085 0.00000 0.00228 0.00228 2.79543 R10 2.04843 -0.00025 0.00000 -0.00083 -0.00083 2.04759 R11 2.28583 -0.00026 0.00000 -0.00049 -0.00049 2.28534 R12 2.55701 0.00002 0.00000 0.00007 0.00007 2.55708 R13 2.73362 -0.00005 0.00000 -0.00012 -0.00012 2.73350 R14 2.85866 0.00024 0.00000 0.00064 0.00064 2.85929 R15 2.06253 -0.00003 0.00000 -0.00009 -0.00009 2.06244 R16 2.06250 0.00001 0.00000 -0.00005 -0.00005 2.06246 R17 2.06429 -0.00007 0.00000 -0.00017 -0.00017 2.06412 R18 2.06283 -0.00004 0.00000 -0.00015 -0.00015 2.06268 R19 2.06286 -0.00007 0.00000 -0.00020 -0.00020 2.06266 R20 2.08769 -0.00168 0.00000 -0.00415 -0.00415 2.08354 R21 2.05911 -0.00010 0.00000 0.00091 0.00091 2.06002 R22 2.06614 0.00007 0.00000 -0.00091 -0.00091 2.06523 A1 1.91015 -0.00167 0.00000 -0.01045 -0.01046 1.89969 A2 1.92170 -0.00003 0.00000 -0.00213 -0.00215 1.91955 A3 1.97334 0.00013 0.00000 0.00408 0.00408 1.97743 A4 1.88601 0.00050 0.00000 0.00142 0.00139 1.88740 A5 1.88419 0.00063 0.00000 0.00248 0.00249 1.88668 A6 1.88612 0.00050 0.00000 0.00477 0.00477 1.89089 A7 1.98685 -0.00265 0.00000 -0.00762 -0.00767 1.97917 A8 1.94742 0.00296 0.00000 0.01609 0.01610 1.96352 A9 1.97953 0.00011 0.00000 0.00100 0.00100 1.98053 A10 2.18288 0.00018 0.00000 0.00401 0.00385 2.18673 A11 2.03126 -0.00212 0.00000 -0.00810 -0.00826 2.02300 A12 2.06849 0.00198 0.00000 0.00512 0.00496 2.07345 A13 2.11534 -0.00103 0.00000 -0.00468 -0.00469 2.11065 A14 2.12480 0.00105 0.00000 0.00680 0.00679 2.13159 A15 2.04301 -0.00003 0.00000 -0.00206 -0.00207 2.04094 A16 2.19531 0.00068 0.00000 0.00614 0.00407 2.19938 A17 1.92733 0.00048 0.00000 0.00407 0.00200 1.92933 A18 2.15404 -0.00024 0.00000 0.00251 0.00044 2.15448 A19 2.02392 0.00025 0.00000 0.00076 0.00076 2.02468 A20 1.87982 0.00021 0.00000 0.00027 0.00027 1.88009 A21 1.89865 -0.00061 0.00000 -0.00430 -0.00430 1.89435 A22 1.89439 0.00014 0.00000 0.00017 0.00017 1.89456 A23 1.95499 0.00038 0.00000 0.00191 0.00191 1.95690 A24 1.95663 -0.00022 0.00000 0.00025 0.00025 1.95688 A25 1.87798 0.00006 0.00000 0.00147 0.00146 1.87944 A26 1.91338 0.00006 0.00000 -0.00007 -0.00007 1.91331 A27 1.93765 0.00017 0.00000 0.00100 0.00100 1.93865 A28 1.93855 -0.00006 0.00000 0.00002 0.00002 1.93857 A29 1.89055 -0.00011 0.00000 -0.00081 -0.00081 1.88974 A30 1.89077 -0.00007 0.00000 -0.00101 -0.00101 1.88977 A31 1.89165 0.00001 0.00000 0.00081 0.00081 1.89245 A32 1.97275 -0.00036 0.00000 0.00091 0.00091 1.97366 A33 1.91652 0.00102 0.00000 0.00301 0.00301 1.91952 A34 1.91251 0.00004 0.00000 -0.00498 -0.00498 1.90752 A35 1.88465 -0.00024 0.00000 0.00168 0.00167 1.88632 A36 1.88687 -0.00003 0.00000 0.00056 0.00056 1.88744 A37 1.88845 -0.00046 0.00000 -0.00122 -0.00122 1.88723 D1 -3.01031 0.00039 0.00000 0.01348 0.01346 -2.99685 D2 1.00496 -0.00010 0.00000 0.00422 0.00421 1.00917 D3 -0.93963 -0.00003 0.00000 0.00757 0.00757 -0.93207 D4 3.07564 -0.00053 0.00000 -0.00169 -0.00167 3.07396 D5 1.17194 0.00067 0.00000 0.01496 0.01495 1.18689 D6 -1.09597 0.00018 0.00000 0.00569 0.00571 -1.09026 D7 -1.15396 -0.00085 0.00000 0.02645 0.02641 -1.12755 D8 2.02382 -0.00208 0.00000 -0.00760 -0.00752 2.01630 D9 1.09781 0.00105 0.00000 0.04334 0.04327 1.14107 D10 -2.00759 -0.00018 0.00000 0.00929 0.00933 -1.99826 D11 0.71612 0.00065 0.00000 0.16809 0.16812 0.88424 D12 2.82173 0.00082 0.00000 0.17298 0.17301 2.99473 D13 -1.38949 0.00090 0.00000 0.17028 0.17030 -1.21918 D14 -1.55560 0.00161 0.00000 0.16340 0.16337 -1.39223 D15 0.55000 0.00178 0.00000 0.16829 0.16826 0.71827 D16 2.62197 0.00185 0.00000 0.16559 0.16556 2.78754 D17 -3.11223 -0.00117 0.00000 -0.02604 -0.02610 -3.13833 D18 0.02070 -0.00075 0.00000 -0.01851 -0.01855 0.00214 D19 -0.00754 0.00001 0.00000 0.00843 0.00848 0.00094 D20 3.12539 0.00043 0.00000 0.01596 0.01603 3.14142 D21 -0.05622 0.00436 0.00000 0.05692 0.05696 0.00074 D22 -3.07831 -0.00394 0.00000 -0.05948 -0.05953 -3.13785 D23 3.09365 0.00396 0.00000 0.04968 0.04974 -3.13979 D24 0.07156 -0.00435 0.00000 -0.06671 -0.06675 0.00481 D25 3.08204 0.00410 0.00000 0.05818 0.05808 3.14013 D26 0.05658 -0.00404 0.00000 -0.05523 -0.05513 0.00144 D27 -3.14142 -0.00010 0.00000 -0.00006 -0.00006 -3.14148 D28 -1.01888 0.00013 0.00000 -0.00010 -0.00010 -1.01899 D29 1.01974 -0.00005 0.00000 -0.00062 -0.00062 1.01912 D30 -3.13980 -0.00023 0.00000 -0.00192 -0.00192 3.14147 D31 -1.05168 -0.00022 0.00000 -0.00234 -0.00234 -1.05402 D32 1.05442 -0.00013 0.00000 -0.00063 -0.00063 1.05379 D33 1.05628 0.00016 0.00000 0.00207 0.00207 1.05836 D34 -3.13878 0.00016 0.00000 0.00165 0.00165 -3.13713 D35 -1.03268 0.00025 0.00000 0.00336 0.00336 -1.02932 D36 -1.05697 -0.00004 0.00000 -0.00138 -0.00139 -1.05836 D37 1.03114 -0.00004 0.00000 -0.00181 -0.00181 1.02934 D38 3.13725 0.00005 0.00000 -0.00010 -0.00010 3.13715 Item Value Threshold Converged? Maximum Force 0.013863 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.246416 0.001800 NO RMS Displacement 0.063519 0.001200 NO Predicted change in Energy=-2.174036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000761 0.003424 0.012089 2 7 0 0.128924 -0.113748 1.462060 3 6 0 1.485976 -0.092882 1.914640 4 6 0 2.405165 -1.016030 1.634554 5 6 0 3.783616 -0.900043 2.158659 6 8 0 4.205605 -0.008651 2.858571 7 8 0 4.538793 -1.943292 1.743506 8 6 0 5.915079 -1.946847 2.188708 9 6 0 6.579289 -3.182544 1.621902 10 1 0 7.623697 -3.216236 1.939957 11 1 0 6.085029 -4.090069 1.973366 12 1 0 6.553818 -3.176239 0.530703 13 1 0 6.393571 -1.028400 1.844266 14 1 0 5.927018 -1.937766 3.280010 15 1 0 2.184927 -1.880608 1.019688 16 1 0 1.766149 0.753284 2.537693 17 6 0 -0.649834 -1.226837 2.005806 18 1 0 -0.467455 -2.179111 1.480873 19 1 0 -0.409524 -1.369943 3.059432 20 1 0 -1.714846 -0.994173 1.928457 21 1 0 -1.056448 0.128384 -0.238739 22 1 0 0.538576 0.883601 -0.340485 23 1 0 0.378728 -0.877123 -0.532254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460466 0.000000 3 C 2.416477 1.430683 0.000000 4 C 3.075738 2.454617 1.332501 0.000000 5 C 4.443593 3.802668 2.447489 1.479278 0.000000 6 O 5.078988 4.310524 2.880015 2.398877 1.209352 7 O 5.234029 4.782613 3.573933 2.328959 1.353149 8 C 6.598362 6.112925 4.809288 3.673281 2.374833 9 C 7.485917 7.144947 5.964356 4.702898 3.648795 10 H 8.497955 8.125604 6.886770 5.671618 4.489855 11 H 7.592110 7.179676 6.093623 4.806860 3.937906 12 H 7.303542 7.178130 6.091420 4.805862 3.937681 13 H 6.731198 6.342592 4.996463 3.993935 2.631955 14 H 7.041739 6.344279 4.999069 3.995068 2.632199 15 H 3.056478 2.746749 2.117884 1.083540 2.194212 16 H 3.172213 2.142251 1.087515 2.086738 2.635779 17 C 2.430996 1.463247 2.419887 3.084686 4.448105 18 H 2.671813 2.149824 2.890743 3.102954 4.490769 19 H 3.367421 2.102273 2.556239 3.174588 4.314467 20 H 2.757853 2.095748 3.325324 4.130539 5.504084 21 H 1.092247 2.087211 3.339149 4.098985 5.498308 22 H 1.090827 2.100401 2.633756 3.315650 4.467369 23 H 1.102580 2.149983 2.797914 2.969984 4.339908 6 7 8 9 10 6 O 0.000000 7 O 2.257702 0.000000 8 C 2.669760 1.446506 0.000000 9 C 4.151785 2.390431 1.513074 0.000000 10 H 4.776589 3.342995 2.143036 1.092283 0.000000 11 H 4.579715 2.655623 2.160708 1.091524 1.769803 12 H 4.578940 2.655443 2.160642 1.091514 1.769813 13 H 2.618377 2.070600 1.091394 2.173539 2.511771 14 H 2.619610 2.070759 1.091405 2.173534 2.511762 15 H 3.311926 2.463438 3.909607 4.622567 5.675475 16 H 2.575743 3.948393 4.962470 6.284563 7.101073 17 C 5.078039 5.244422 6.606811 7.498827 8.509604 18 H 5.333520 5.018675 6.425863 7.119225 8.170259 19 H 4.815899 5.152304 6.410272 7.361762 8.318333 20 H 6.073558 6.327957 7.693573 8.583451 9.599275 21 H 6.107480 6.287118 7.668198 8.528113 9.553958 22 H 4.947442 5.323164 6.581416 7.541533 8.497530 23 H 5.186225 4.860241 6.260920 6.957177 8.004552 11 12 13 14 15 11 H 0.000000 12 H 1.770911 0.000000 13 H 3.079884 2.522765 0.000000 14 H 2.522834 3.079835 1.762379 0.000000 15 H 4.582796 4.583119 4.372514 4.372135 0.000000 16 H 6.513774 6.510832 5.006823 5.010550 3.068729 17 C 7.318301 7.607148 7.048052 6.736765 3.071761 18 H 6.843197 7.155093 6.966338 6.647136 2.708676 19 H 7.124454 7.625308 6.919205 6.365756 3.339537 20 H 8.391939 8.665214 8.108927 7.817618 4.101202 21 H 8.584256 8.332390 7.821755 8.088224 4.015743 22 H 7.800926 7.309200 6.535278 7.078376 3.493049 23 H 7.011635 6.674395 6.469086 6.814825 2.584155 16 17 18 19 20 16 H 0.000000 17 C 3.168716 0.000000 18 H 3.834683 1.102562 0.000000 19 H 3.084455 1.090118 1.774812 0.000000 20 H 3.942347 1.092870 1.777750 1.767533 0.000000 21 H 4.008257 2.653288 2.937433 3.679867 2.527916 22 H 3.131745 3.372142 3.702653 4.187695 3.708374 23 H 3.742691 2.760794 2.542415 3.710043 3.232932 21 22 23 21 H 0.000000 22 H 1.767711 0.000000 23 H 1.776774 1.778335 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.230929 -0.586408 1.208063 2 7 0 2.893898 0.173438 0.007228 3 6 0 1.556204 0.680785 0.012707 4 6 0 0.450708 -0.063059 0.001151 5 6 0 -0.888538 0.565173 0.004164 6 8 0 -1.116893 1.752711 0.015970 7 8 0 -1.856537 -0.380298 -0.004481 8 6 0 -3.218656 0.106524 -0.000686 9 6 0 -4.137419 -1.095621 -0.011401 10 1 0 -5.177622 -0.762377 -0.008709 11 1 0 -3.975663 -1.705357 -0.902176 12 1 0 -3.975993 -1.720780 0.868668 13 1 0 -3.363151 0.726355 0.885921 14 1 0 -3.362787 0.741766 -0.876391 15 1 0 0.484873 -1.145983 -0.011819 16 1 0 1.458809 1.763856 0.025362 17 6 0 3.242020 -0.539161 -1.222448 18 1 0 2.857545 -1.572224 -1.247000 19 1 0 2.841683 -0.008591 -2.086498 20 1 0 4.329689 -0.578421 -1.321445 21 1 0 4.299999 -0.809882 1.195676 22 1 0 3.018599 0.008452 2.097423 23 1 0 2.682676 -1.539572 1.289184 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2613645 0.4941706 0.4723562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4898136080 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.26D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.012043 0.000426 0.001065 Ang= 1.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.898664196 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001097995 0.000236225 -0.000316087 2 7 0.000154808 -0.000126186 0.000973530 3 6 0.001047625 -0.000379118 -0.000116329 4 6 0.000193959 -0.000204789 0.000096732 5 6 0.000214050 0.000329081 -0.000292892 6 8 -0.000110473 -0.000240630 0.000009001 7 8 -0.000262842 0.000008131 0.000109797 8 6 0.000056562 0.000007591 0.000015083 9 6 -0.000038689 0.000026852 0.000007836 10 1 0.000028724 -0.000013997 -0.000001714 11 1 0.000006019 0.000015972 0.000018058 12 1 0.000011896 0.000018240 0.000005683 13 1 0.000028722 -0.000021036 -0.000004405 14 1 0.000016896 -0.000021886 -0.000008231 15 1 0.000149079 0.000042382 0.000049024 16 1 0.000112668 0.000079502 -0.000022238 17 6 -0.000657272 -0.000553760 -0.000624832 18 1 0.000575432 -0.000066001 0.000519964 19 1 -0.000316288 0.000889350 -0.000011621 20 1 0.000026724 -0.000174523 -0.000729805 21 1 -0.000075205 0.000116108 -0.000077382 22 1 0.000054457 -0.000056119 0.000281161 23 1 -0.000118858 0.000088613 0.000119669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097995 RMS 0.000329169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331836 RMS 0.000277991 Search for a saddle point. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02646 0.00097 0.00481 0.00594 0.01053 Eigenvalues --- 0.01077 0.01657 0.01783 0.02067 0.02310 Eigenvalues --- 0.02964 0.05358 0.05596 0.05616 0.05831 Eigenvalues --- 0.06542 0.06889 0.06978 0.07265 0.07327 Eigenvalues --- 0.11349 0.13614 0.15589 0.15831 0.15974 Eigenvalues --- 0.15984 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16001 0.16068 0.16189 0.16463 0.16808 Eigenvalues --- 0.21285 0.21937 0.21961 0.24999 0.25002 Eigenvalues --- 0.25014 0.26478 0.31049 0.31877 0.32412 Eigenvalues --- 0.33527 0.33586 0.34550 0.34594 0.34615 Eigenvalues --- 0.34679 0.34685 0.34775 0.34910 0.34910 Eigenvalues --- 0.35003 0.35004 0.35215 0.35723 0.38717 Eigenvalues --- 0.54324 0.58865 1.00237 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 A9 1 0.54455 0.52137 0.44659 0.42342 -0.07772 D6 D3 D2 D1 D12 1 0.07621 -0.06744 0.06333 -0.06251 -0.05846 RFO step: Lambda0=2.291859927D-06 Lambda=-1.47241375D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07056734 RMS(Int)= 0.02777976 Iteration 2 RMS(Cart)= 0.03781795 RMS(Int)= 0.00198111 Iteration 3 RMS(Cart)= 0.00205541 RMS(Int)= 0.00003749 Iteration 4 RMS(Cart)= 0.00000423 RMS(Int)= 0.00003734 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75988 0.00013 0.00000 0.00665 0.00665 2.76653 R2 2.06405 0.00010 0.00000 0.00109 0.00109 2.06513 R3 2.06136 -0.00011 0.00000 -0.00201 -0.00201 2.05935 R4 2.08357 -0.00017 0.00000 -0.00251 -0.00251 2.08106 R5 2.70360 0.00133 0.00000 0.02589 0.02589 2.72949 R6 2.76514 -0.00019 0.00000 -0.00762 -0.00762 2.75751 R7 2.51806 0.00024 0.00000 0.00092 0.00092 2.51898 R8 2.05511 0.00008 0.00000 0.00034 0.00034 2.05544 R9 2.79543 -0.00009 0.00000 0.00063 0.00063 2.79606 R10 2.04759 -0.00009 0.00000 -0.00146 -0.00146 2.04613 R11 2.28534 -0.00021 0.00000 -0.00119 -0.00119 2.28415 R12 2.55708 -0.00014 0.00000 -0.00083 -0.00083 2.55625 R13 2.73350 0.00012 0.00000 0.00173 0.00173 2.73523 R14 2.85929 -0.00005 0.00000 -0.00074 -0.00074 2.85856 R15 2.06244 -0.00000 0.00000 -0.00007 -0.00007 2.06236 R16 2.06246 -0.00001 0.00000 -0.00015 -0.00015 2.06230 R17 2.06412 0.00003 0.00000 0.00045 0.00045 2.06457 R18 2.06268 -0.00001 0.00000 -0.00012 -0.00012 2.06256 R19 2.06266 -0.00001 0.00000 -0.00006 -0.00006 2.06261 R20 2.08354 -0.00010 0.00000 -0.00167 -0.00167 2.08187 R21 2.06002 -0.00020 0.00000 0.00013 0.00013 2.06015 R22 2.06523 -0.00001 0.00000 -0.00198 -0.00198 2.06325 A1 1.89969 0.00017 0.00000 0.00664 0.00662 1.90631 A2 1.91955 -0.00042 0.00000 -0.01706 -0.01706 1.90249 A3 1.97743 0.00002 0.00000 0.00420 0.00416 1.98159 A4 1.88740 0.00007 0.00000 0.00249 0.00250 1.88990 A5 1.88668 -0.00000 0.00000 0.00457 0.00452 1.89120 A6 1.89089 0.00017 0.00000 -0.00053 -0.00055 1.89034 A7 1.97917 0.00034 0.00000 0.00708 0.00706 1.98624 A8 1.96352 -0.00053 0.00000 -0.00969 -0.00968 1.95383 A9 1.98053 0.00029 0.00000 -0.00104 -0.00103 1.97950 A10 2.18673 0.00042 0.00000 0.00636 0.00636 2.19309 A11 2.02300 -0.00013 0.00000 -0.00304 -0.00304 2.01996 A12 2.07345 -0.00029 0.00000 -0.00332 -0.00332 2.07013 A13 2.11065 -0.00009 0.00000 -0.00240 -0.00240 2.10825 A14 2.13159 0.00018 0.00000 0.00640 0.00640 2.13799 A15 2.04094 -0.00009 0.00000 -0.00400 -0.00400 2.03695 A16 2.19938 0.00004 0.00000 0.00081 0.00079 2.20017 A17 1.92933 -0.00007 0.00000 -0.00120 -0.00121 1.92812 A18 2.15448 0.00003 0.00000 0.00037 0.00035 2.15483 A19 2.02468 -0.00001 0.00000 -0.00003 -0.00003 2.02466 A20 1.88009 0.00001 0.00000 0.00036 0.00036 1.88044 A21 1.89435 0.00002 0.00000 0.00164 0.00164 1.89599 A22 1.89456 0.00001 0.00000 0.00029 0.00029 1.89485 A23 1.95690 -0.00003 0.00000 -0.00121 -0.00121 1.95569 A24 1.95688 -0.00003 0.00000 -0.00114 -0.00114 1.95574 A25 1.87944 0.00002 0.00000 0.00019 0.00019 1.87964 A26 1.91331 0.00003 0.00000 0.00061 0.00061 1.91392 A27 1.93865 -0.00002 0.00000 -0.00057 -0.00057 1.93808 A28 1.93857 -0.00001 0.00000 -0.00022 -0.00022 1.93835 A29 1.88974 -0.00001 0.00000 -0.00033 -0.00033 1.88941 A30 1.88977 -0.00001 0.00000 -0.00038 -0.00038 1.88939 A31 1.89245 0.00002 0.00000 0.00089 0.00089 1.89334 A32 1.97366 0.00015 0.00000 0.01183 0.01187 1.98552 A33 1.91952 -0.00068 0.00000 -0.02116 -0.02123 1.89829 A34 1.90752 -0.00012 0.00000 -0.01245 -0.01254 1.89498 A35 1.88632 0.00028 0.00000 0.01028 0.01034 1.89666 A36 1.88744 0.00011 0.00000 0.00671 0.00674 1.89417 A37 1.88723 0.00029 0.00000 0.00530 0.00507 1.89230 D1 -2.99685 0.00025 0.00000 0.06479 0.06480 -2.93205 D2 1.00917 0.00001 0.00000 0.06874 0.06877 1.07794 D3 -0.93207 0.00020 0.00000 0.06182 0.06179 -0.87027 D4 3.07396 -0.00004 0.00000 0.06577 0.06576 3.13972 D5 1.18689 0.00012 0.00000 0.05164 0.05162 1.23852 D6 -1.09026 -0.00011 0.00000 0.05559 0.05559 -1.03468 D7 -1.12755 0.00010 0.00000 0.00944 0.00944 -1.11811 D8 2.01630 0.00002 0.00000 0.01190 0.01190 2.02820 D9 1.14107 -0.00007 0.00000 0.00117 0.00117 1.14224 D10 -1.99826 -0.00015 0.00000 0.00363 0.00363 -1.99463 D11 0.88424 0.00093 0.00000 0.30656 0.30659 1.19082 D12 2.99473 0.00091 0.00000 0.31266 0.31255 -2.97590 D13 -1.21918 0.00078 0.00000 0.29898 0.29910 -0.92008 D14 -1.39223 0.00067 0.00000 0.30640 0.30640 -1.08583 D15 0.71827 0.00064 0.00000 0.31249 0.31236 1.03063 D16 2.78754 0.00051 0.00000 0.29882 0.29891 3.08645 D17 -3.13833 -0.00007 0.00000 -0.00330 -0.00330 3.14155 D18 0.00214 -0.00004 0.00000 -0.00101 -0.00100 0.00114 D19 0.00094 0.00001 0.00000 -0.00582 -0.00583 -0.00489 D20 3.14142 0.00003 0.00000 -0.00353 -0.00353 3.13789 D21 0.00074 0.00011 0.00000 -0.01164 -0.01165 -0.01090 D22 -3.13785 -0.00011 0.00000 -0.00229 -0.00229 -3.14014 D23 -3.13979 0.00008 0.00000 -0.01383 -0.01383 3.12957 D24 0.00481 -0.00014 0.00000 -0.00447 -0.00447 0.00034 D25 3.14013 0.00011 0.00000 -0.00440 -0.00439 3.13573 D26 0.00144 -0.00011 0.00000 0.00467 0.00467 0.00612 D27 -3.14148 -0.00000 0.00000 -0.00027 -0.00027 3.14144 D28 -1.01899 -0.00002 0.00000 -0.00056 -0.00056 -1.01955 D29 1.01912 0.00002 0.00000 0.00072 0.00072 1.01984 D30 3.14147 0.00000 0.00000 0.00073 0.00073 -3.14099 D31 -1.05402 0.00000 0.00000 0.00035 0.00035 -1.05367 D32 1.05379 0.00001 0.00000 0.00094 0.00094 1.05473 D33 1.05836 -0.00001 0.00000 -0.00081 -0.00081 1.05755 D34 -3.13713 -0.00001 0.00000 -0.00119 -0.00119 -3.13832 D35 -1.02932 -0.00001 0.00000 -0.00059 -0.00059 -1.02991 D36 -1.05836 0.00001 0.00000 0.00064 0.00064 -1.05772 D37 1.02934 0.00000 0.00000 0.00026 0.00026 1.02959 D38 3.13715 0.00001 0.00000 0.00085 0.00085 3.13800 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.509283 0.001800 NO RMS Displacement 0.104453 0.001200 NO Predicted change in Energy=-1.167771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021550 0.013106 0.023340 2 7 0 0.120626 -0.113164 1.474923 3 6 0 1.491686 -0.105575 1.929215 4 6 0 2.411743 -1.025184 1.638232 5 6 0 3.790081 -0.910486 2.163855 6 8 0 4.213083 -0.019932 2.863132 7 8 0 4.546006 -1.949152 1.740096 8 6 0 5.924784 -1.951877 2.180549 9 6 0 6.590128 -3.182412 1.604952 10 1 0 7.635832 -3.215998 1.919558 11 1 0 6.098896 -4.092724 1.953253 12 1 0 6.561589 -3.169631 0.513916 13 1 0 6.401453 -1.031104 1.839936 14 1 0 5.940988 -1.949772 3.271752 15 1 0 2.198877 -1.883835 1.013897 16 1 0 1.773678 0.730073 2.565807 17 6 0 -0.659620 -1.226744 2.004502 18 1 0 -0.284429 -2.216532 1.699148 19 1 0 -0.654321 -1.172183 3.093307 20 1 0 -1.690278 -1.124656 1.658956 21 1 0 -1.067992 0.213583 -0.219618 22 1 0 0.576781 0.856821 -0.319775 23 1 0 0.297051 -0.884472 -0.529470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463985 0.000000 3 C 2.436458 1.444383 0.000000 4 C 3.099490 2.471370 1.332988 0.000000 5 C 4.468037 3.817754 2.446540 1.479612 0.000000 6 O 5.098787 4.322502 2.878461 2.399113 1.208721 7 O 5.259304 4.798453 3.572592 2.327911 1.352709 8 C 6.623715 6.129194 4.808779 3.673462 2.375233 9 C 7.511799 7.161819 5.963739 4.702514 3.648875 10 H 8.523981 8.142702 6.886607 5.671853 4.490531 11 H 7.618547 7.197597 6.092973 4.806676 3.937209 12 H 7.328588 7.193854 6.090601 4.804577 3.937930 13 H 6.756136 6.358037 4.997038 3.994810 2.634149 14 H 7.068022 6.362259 4.999976 3.997352 2.633240 15 H 3.083810 2.768925 2.121352 1.082768 2.191287 16 H 3.193904 2.152592 1.087693 2.085294 2.630376 17 C 2.422676 1.459212 2.427098 3.099686 4.463771 18 H 2.801556 2.153719 2.768330 2.948281 4.303874 19 H 3.351119 2.083562 2.664227 3.396999 4.548084 20 H 2.598922 2.082393 3.352083 4.103279 5.507733 21 H 1.092822 2.095483 3.357275 4.134574 5.526785 22 H 1.089764 2.090428 2.611746 3.277625 4.429119 23 H 1.101250 2.154909 2.842352 3.031609 4.410888 6 7 8 9 10 6 O 0.000000 7 O 2.256975 0.000000 8 C 2.669878 1.447423 0.000000 9 C 4.151462 2.391157 1.512684 0.000000 10 H 4.777067 3.344268 2.143316 1.092521 0.000000 11 H 4.579498 2.655523 2.159908 1.091462 1.769733 12 H 4.577652 2.656250 2.160119 1.091484 1.769740 13 H 2.618847 2.072550 1.091354 2.172313 2.510735 14 H 2.622385 2.071701 1.091324 2.172328 2.510826 15 H 3.309204 2.457773 3.904880 4.617221 5.670570 16 H 2.569360 3.942822 4.957112 6.279249 7.096052 17 C 5.092826 5.262160 6.626551 7.519516 8.531053 18 H 5.138825 4.838002 6.233467 6.942717 7.986116 19 H 5.007224 5.429388 6.687725 7.664089 8.618671 20 H 6.125368 6.291074 7.677599 8.532432 9.561274 21 H 6.119447 6.327312 7.703826 8.573718 9.596596 22 H 4.911445 5.279328 6.537702 7.495354 8.451785 23 H 5.252855 4.933365 6.336792 7.031295 8.080313 11 12 13 14 15 11 H 0.000000 12 H 1.771405 0.000000 13 H 3.078619 2.521363 0.000000 14 H 2.521035 3.078775 1.762406 0.000000 15 H 4.579490 4.575643 4.367051 4.371001 0.000000 16 H 6.507081 6.507076 5.004491 5.004638 3.069484 17 C 7.341254 7.625124 7.065700 6.759935 3.095815 18 H 6.658191 7.012926 6.791618 6.426512 2.597511 19 H 7.445483 7.919117 7.167621 6.643387 3.601546 20 H 8.340700 8.578249 8.094296 7.843351 4.014721 21 H 8.638861 8.378228 7.847523 8.123766 4.073469 22 H 7.756185 7.261218 6.492721 7.039229 3.452691 23 H 7.079421 6.749448 6.549757 6.887538 2.645307 16 17 18 19 20 16 H 0.000000 17 C 3.172559 0.000000 18 H 3.697212 1.101676 0.000000 19 H 3.129219 1.090184 1.780776 0.000000 20 H 4.032541 1.091824 1.780511 1.769979 0.000000 21 H 4.012535 2.681048 3.193915 3.614823 2.388967 22 H 3.126533 3.357409 3.776669 4.157114 3.602941 23 H 3.790504 2.730088 2.660684 3.756647 2.965868 21 22 23 21 H 0.000000 22 H 1.768916 0.000000 23 H 1.779065 1.776041 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.250539 -0.592195 1.202901 2 7 0 2.902946 0.176678 0.006547 3 6 0 1.548689 0.678895 0.009434 4 6 0 0.443573 -0.066390 -0.001800 5 6 0 -0.895131 0.563770 0.002685 6 8 0 -1.122762 1.750617 0.026848 7 8 0 -1.862938 -0.381238 -0.008760 8 6 0 -3.225839 0.106023 0.001812 9 6 0 -4.144986 -1.095284 -0.013743 10 1 0 -5.185445 -0.762118 -0.006868 11 1 0 -3.985324 -1.699361 -0.908667 12 1 0 -3.981924 -1.725256 0.862546 13 1 0 -3.369572 0.720436 0.892257 14 1 0 -3.372890 0.745847 -0.869962 15 1 0 0.471926 -1.148724 -0.013431 16 1 0 1.446556 1.761754 0.017324 17 6 0 3.255924 -0.532315 -1.219029 18 1 0 2.649347 -1.433833 -1.400736 19 1 0 3.134750 0.145984 -2.063853 20 1 0 4.305748 -0.826479 -1.160578 21 1 0 4.331484 -0.751048 1.227059 22 1 0 2.969250 -0.019961 2.086649 23 1 0 2.754455 -1.574041 1.254171 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2734811 0.4914409 0.4697745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.8226480668 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.39D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003555 0.000385 0.000092 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.898708579 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003077496 0.001258629 0.001021959 2 7 0.004962808 -0.000033018 -0.001789027 3 6 -0.005721654 -0.000448179 -0.001733700 4 6 -0.001225602 0.000608500 0.000128789 5 6 0.000401454 0.000688015 -0.001620023 6 8 -0.000061955 0.000107168 0.000925525 7 8 0.000359042 -0.000346489 0.000422179 8 6 -0.000030327 -0.000017376 0.000100518 9 6 0.000037617 -0.000160683 -0.000067373 10 1 -0.000130005 0.000065975 -0.000004716 11 1 0.000009179 -0.000065734 -0.000064235 12 1 -0.000012678 -0.000065751 -0.000016268 13 1 -0.000241561 0.000106651 -0.000041232 14 1 -0.000107464 0.000069165 0.000023872 15 1 -0.000416389 -0.000211865 -0.000283345 16 1 -0.000556343 -0.000155995 -0.000168580 17 6 0.000611120 0.001262307 0.002859859 18 1 -0.000419833 0.000071753 -0.000440069 19 1 -0.000815072 -0.002151137 0.000985037 20 1 -0.000100495 -0.000267587 0.000697883 21 1 0.000434141 -0.000301394 0.000739714 22 1 -0.000172163 0.000394976 -0.001338481 23 1 0.000118683 -0.000407932 -0.000338288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721654 RMS 0.001225328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008059091 RMS 0.001133142 Search for a saddle point. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02495 0.00357 0.00513 0.00594 0.01053 Eigenvalues --- 0.01077 0.01548 0.01678 0.02068 0.02310 Eigenvalues --- 0.02964 0.05358 0.05596 0.05616 0.05831 Eigenvalues --- 0.06608 0.06888 0.06998 0.07266 0.07346 Eigenvalues --- 0.11349 0.13614 0.15607 0.15842 0.15978 Eigenvalues --- 0.15982 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16007 0.16108 0.16216 0.16710 0.16834 Eigenvalues --- 0.21242 0.21937 0.21993 0.24998 0.25004 Eigenvalues --- 0.25022 0.27282 0.31049 0.31913 0.32546 Eigenvalues --- 0.33533 0.33588 0.34550 0.34594 0.34619 Eigenvalues --- 0.34679 0.34700 0.34778 0.34910 0.34910 Eigenvalues --- 0.35003 0.35004 0.35241 0.35724 0.38718 Eigenvalues --- 0.54325 0.58873 1.00239 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 R5 1 0.54070 0.51301 0.45713 0.42944 -0.07851 A9 D14 D6 D3 D16 1 -0.07326 0.07249 0.06533 -0.06336 0.06221 RFO step: Lambda0=6.415996763D-05 Lambda=-8.40293318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03985102 RMS(Int)= 0.00176414 Iteration 2 RMS(Cart)= 0.00183111 RMS(Int)= 0.00001793 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00001774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76653 -0.00034 0.00000 -0.00210 -0.00210 2.76443 R2 2.06513 -0.00064 0.00000 -0.00143 -0.00143 2.06370 R3 2.05935 0.00063 0.00000 0.00184 0.00184 2.06120 R4 2.08106 0.00054 0.00000 0.00165 0.00165 2.08271 R5 2.72949 -0.00806 0.00000 -0.02248 -0.02248 2.70701 R6 2.75751 0.00270 0.00000 0.00784 0.00784 2.76535 R7 2.51898 -0.00141 0.00000 -0.00139 -0.00139 2.51759 R8 2.05544 -0.00036 0.00000 -0.00025 -0.00025 2.05519 R9 2.79606 0.00012 0.00000 -0.00029 -0.00029 2.79577 R10 2.04613 0.00041 0.00000 0.00119 0.00119 2.04732 R11 2.28415 0.00059 0.00000 0.00074 0.00074 2.28489 R12 2.55625 0.00014 0.00000 0.00037 0.00037 2.55662 R13 2.73523 -0.00047 0.00000 -0.00132 -0.00132 2.73391 R14 2.85856 0.00020 0.00000 0.00058 0.00058 2.85914 R15 2.06236 -0.00000 0.00000 0.00001 0.00001 2.06238 R16 2.06230 0.00002 0.00000 0.00008 0.00008 2.06238 R17 2.06457 -0.00013 0.00000 -0.00037 -0.00037 2.06420 R18 2.06256 0.00003 0.00000 0.00008 0.00008 2.06265 R19 2.06261 0.00002 0.00000 0.00004 0.00004 2.06265 R20 2.08187 -0.00009 0.00000 0.00033 0.00033 2.08220 R21 2.06015 0.00087 0.00000 0.00126 0.00126 2.06141 R22 2.06325 -0.00015 0.00000 0.00034 0.00034 2.06359 A1 1.90631 -0.00133 0.00000 -0.00737 -0.00738 1.89893 A2 1.90249 0.00206 0.00000 0.01422 0.01422 1.91671 A3 1.98159 -0.00004 0.00000 -0.00266 -0.00268 1.97891 A4 1.88990 -0.00030 0.00000 -0.00190 -0.00188 1.88802 A5 1.89120 0.00021 0.00000 -0.00205 -0.00208 1.88911 A6 1.89034 -0.00062 0.00000 -0.00030 -0.00032 1.89002 A7 1.98624 -0.00208 0.00000 -0.00991 -0.00992 1.97632 A8 1.95383 0.00289 0.00000 0.01184 0.01184 1.96568 A9 1.97950 -0.00077 0.00000 -0.00042 -0.00039 1.97911 A10 2.19309 -0.00130 0.00000 -0.00433 -0.00433 2.18876 A11 2.01996 0.00016 0.00000 0.00202 0.00202 2.02198 A12 2.07013 0.00113 0.00000 0.00232 0.00232 2.07245 A13 2.10825 -0.00002 0.00000 0.00066 0.00066 2.10891 A14 2.13799 -0.00035 0.00000 -0.00319 -0.00319 2.13480 A15 2.03695 0.00038 0.00000 0.00253 0.00253 2.03947 A16 2.20017 -0.00009 0.00000 -0.00031 -0.00034 2.19983 A17 1.92812 -0.00001 0.00000 0.00013 0.00010 1.92822 A18 2.15483 0.00011 0.00000 0.00033 0.00030 2.15513 A19 2.02466 -0.00006 0.00000 -0.00023 -0.00023 2.02443 A20 1.88044 -0.00006 0.00000 -0.00053 -0.00053 1.87992 A21 1.89599 -0.00018 0.00000 -0.00171 -0.00171 1.89428 A22 1.89485 -0.00003 0.00000 -0.00051 -0.00051 1.89433 A23 1.95569 0.00019 0.00000 0.00125 0.00125 1.95694 A24 1.95574 0.00011 0.00000 0.00118 0.00118 1.95692 A25 1.87964 -0.00005 0.00000 0.00017 0.00017 1.87980 A26 1.91392 -0.00013 0.00000 -0.00073 -0.00073 1.91319 A27 1.93808 0.00011 0.00000 0.00061 0.00061 1.93869 A28 1.93835 0.00007 0.00000 0.00036 0.00036 1.93871 A29 1.88941 0.00001 0.00000 0.00015 0.00015 1.88955 A30 1.88939 0.00002 0.00000 0.00016 0.00016 1.88955 A31 1.89334 -0.00009 0.00000 -0.00055 -0.00055 1.89279 A32 1.98552 -0.00079 0.00000 -0.00694 -0.00694 1.97859 A33 1.89829 0.00337 0.00000 0.01968 0.01964 1.91793 A34 1.89498 0.00036 0.00000 0.00442 0.00437 1.89935 A35 1.89666 -0.00126 0.00000 -0.00676 -0.00674 1.88993 A36 1.89417 -0.00045 0.00000 -0.00612 -0.00612 1.88805 A37 1.89230 -0.00130 0.00000 -0.00437 -0.00447 1.88783 D1 -2.93205 -0.00053 0.00000 -0.02081 -0.02080 -2.95285 D2 1.07794 -0.00022 0.00000 -0.02216 -0.02213 1.05582 D3 -0.87027 -0.00046 0.00000 -0.01911 -0.01914 -0.88941 D4 3.13972 -0.00016 0.00000 -0.02046 -0.02047 3.11926 D5 1.23852 0.00019 0.00000 -0.01111 -0.01113 1.22738 D6 -1.03468 0.00049 0.00000 -0.01247 -0.01246 -1.04714 D7 -1.11811 -0.00038 0.00000 -0.02067 -0.02067 -1.13878 D8 2.02820 -0.00056 0.00000 -0.02434 -0.02434 2.00386 D9 1.14224 0.00113 0.00000 -0.01327 -0.01327 1.12897 D10 -1.99463 0.00094 0.00000 -0.01694 -0.01694 -2.01157 D11 1.19082 -0.00139 0.00000 -0.10941 -0.10939 1.08143 D12 -2.97590 -0.00110 0.00000 -0.10847 -0.10851 -3.08441 D13 -0.92008 -0.00056 0.00000 -0.10022 -0.10018 -1.02026 D14 -1.08583 -0.00040 0.00000 -0.10584 -0.10583 -1.19167 D15 1.03063 -0.00011 0.00000 -0.10490 -0.10495 0.92567 D16 3.08645 0.00043 0.00000 -0.09665 -0.09662 2.98983 D17 3.14155 -0.00010 0.00000 0.00037 0.00037 -3.14127 D18 0.00114 -0.00008 0.00000 -0.00109 -0.00109 0.00005 D19 -0.00489 0.00009 0.00000 0.00413 0.00413 -0.00075 D20 3.13789 0.00011 0.00000 0.00267 0.00267 3.14057 D21 -0.01090 0.00047 0.00000 0.00990 0.00990 -0.00101 D22 -3.14014 -0.00042 0.00000 -0.00288 -0.00288 3.14017 D23 3.12957 0.00045 0.00000 0.01128 0.01128 3.14085 D24 0.00034 -0.00044 0.00000 -0.00150 -0.00150 -0.00116 D25 3.13573 0.00044 0.00000 0.00595 0.00595 -3.14150 D26 0.00612 -0.00042 0.00000 -0.00642 -0.00643 -0.00031 D27 3.14144 -0.00000 0.00000 0.00032 0.00032 -3.14143 D28 -1.01955 0.00009 0.00000 0.00052 0.00052 -1.01903 D29 1.01984 -0.00008 0.00000 -0.00049 -0.00049 1.01934 D30 -3.14099 -0.00005 0.00000 -0.00057 -0.00057 -3.14156 D31 -1.05367 -0.00004 0.00000 -0.00047 -0.00047 -1.05415 D32 1.05473 -0.00004 0.00000 -0.00051 -0.00051 1.05422 D33 1.05755 0.00009 0.00000 0.00113 0.00113 1.05868 D34 -3.13832 0.00010 0.00000 0.00123 0.00123 -3.13709 D35 -1.02991 0.00010 0.00000 0.00118 0.00118 -1.02873 D36 -1.05772 -0.00006 0.00000 -0.00084 -0.00084 -1.05856 D37 1.02959 -0.00006 0.00000 -0.00074 -0.00074 1.02885 D38 3.13800 -0.00005 0.00000 -0.00079 -0.00079 3.13721 Item Value Threshold Converged? Maximum Force 0.008059 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.175116 0.001800 NO RMS Displacement 0.039874 0.001200 NO Predicted change in Energy=-4.166631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007069 0.020410 0.023739 2 7 0 0.125956 -0.115890 1.474160 3 6 0 1.486848 -0.097803 1.921008 4 6 0 2.405207 -1.019870 1.635877 5 6 0 3.786022 -0.900195 2.153393 6 8 0 4.210024 -0.006907 2.849248 7 8 0 4.538731 -1.945580 1.739925 8 6 0 5.916815 -1.947981 2.180256 9 6 0 6.578079 -3.186435 1.616250 10 1 0 7.623609 -3.219469 1.930813 11 1 0 6.084628 -4.092149 1.973424 12 1 0 6.549047 -3.184635 0.525131 13 1 0 6.394495 -1.031313 1.830094 14 1 0 5.932434 -1.934446 3.271427 15 1 0 2.185888 -1.885328 1.022178 16 1 0 1.770279 0.747536 2.543790 17 6 0 -0.645742 -1.239197 2.007162 18 1 0 -0.324208 -2.216498 1.612732 19 1 0 -0.561654 -1.264499 3.094470 20 1 0 -1.697598 -1.097505 1.750270 21 1 0 -1.058037 0.191474 -0.218769 22 1 0 0.566224 0.881975 -0.320869 23 1 0 0.335112 -0.867544 -0.532248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462872 0.000000 3 C 2.417725 1.432490 0.000000 4 C 3.082247 2.457299 1.332250 0.000000 5 C 4.446401 3.804283 2.446229 1.479457 0.000000 6 O 5.076231 4.310725 2.878468 2.399109 1.209113 7 O 5.241632 4.784451 3.572262 2.328022 1.352907 8 C 6.604357 6.114669 4.807804 3.672755 2.374628 9 C 7.495607 7.146910 5.962647 4.701834 3.648424 10 H 8.506527 8.127456 6.885109 5.670709 4.489504 11 H 7.604156 7.180924 6.090741 4.805307 3.937581 12 H 7.314805 7.181501 6.091212 4.805348 3.937539 13 H 6.734171 6.345019 4.996469 3.994029 2.631701 14 H 7.046037 6.344486 4.996011 3.994096 2.631874 15 H 3.072097 2.752911 2.119386 1.083395 2.193300 16 H 3.168333 2.143224 1.087561 2.085944 2.632612 17 C 2.434847 1.463362 2.420360 3.081274 4.447115 18 H 2.762107 2.152767 2.804252 2.980296 4.349592 19 H 3.374603 2.101789 2.633354 3.315057 4.463253 20 H 2.662430 2.089295 3.342043 4.105134 5.501956 21 H 1.092066 2.088617 3.337479 4.111098 5.503072 22 H 1.090739 2.100404 2.614101 3.290551 4.434546 23 H 1.102122 2.152766 2.817350 3.001543 4.372930 6 7 8 9 10 6 O 0.000000 7 O 2.257675 0.000000 8 C 2.669917 1.446725 0.000000 9 C 4.151791 2.390389 1.512991 0.000000 10 H 4.776677 3.343008 2.142907 1.092325 0.000000 11 H 4.579346 2.655575 2.160647 1.091505 1.769703 12 H 4.579356 2.655627 2.160664 1.091507 1.769699 13 H 2.619160 2.070719 1.091362 2.173472 2.511750 14 H 2.619225 2.070756 1.091367 2.173464 2.511694 15 H 3.311159 2.460622 3.907031 4.619215 5.672245 16 H 2.571934 3.945047 4.959005 6.281035 7.097488 17 C 5.079971 5.239194 6.602991 7.491871 8.503498 18 H 5.193315 4.872140 6.272524 6.970104 8.017164 19 H 4.940706 5.320957 6.578259 7.540209 8.495560 20 H 6.107139 6.293738 7.673818 8.536300 9.561392 21 H 6.099553 6.302959 7.679919 8.549142 9.572158 22 H 4.910909 5.293651 6.549283 7.513108 8.467502 23 H 5.214418 4.898504 6.299241 6.997709 8.044900 11 12 13 14 15 11 H 0.000000 12 H 1.771106 0.000000 13 H 3.079817 2.522619 0.000000 14 H 2.522629 3.079825 1.762553 0.000000 15 H 4.579858 4.579565 4.369719 4.370142 0.000000 16 H 6.508569 6.509499 5.005701 5.004600 3.069203 17 C 7.310154 7.599088 7.045531 6.734548 3.066889 18 H 6.687402 7.025795 6.825898 6.478918 2.599809 19 H 7.309269 7.800672 7.073968 6.530950 3.496971 20 H 8.341506 8.594430 8.092757 7.825073 4.028926 21 H 8.612363 8.355790 7.825170 8.097388 4.046740 22 H 7.775504 7.283351 6.500466 7.045071 3.476356 23 H 7.052191 6.715650 6.505659 6.851003 2.622498 16 17 18 19 20 16 H 0.000000 17 C 3.173679 0.000000 18 H 3.746898 1.101852 0.000000 19 H 3.128809 1.090849 1.777141 0.000000 20 H 4.007496 1.092003 1.776869 1.767804 0.000000 21 H 3.992532 2.677979 3.113074 3.652917 2.438774 22 H 3.110320 3.374605 3.759284 4.188555 3.651416 23 H 3.759015 2.747508 2.618266 3.756973 3.065074 21 22 23 21 H 0.000000 22 H 1.767891 0.000000 23 H 1.777822 1.777332 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.238231 -0.547784 1.221719 2 7 0 2.895364 0.173872 -0.003699 3 6 0 1.554778 0.678698 -0.005929 4 6 0 0.449751 -0.065459 0.000248 5 6 0 -0.888791 0.564688 -0.003259 6 8 0 -1.116002 1.752238 -0.010624 7 8 0 -1.856872 -0.380375 0.002454 8 6 0 -3.218941 0.107246 -0.000329 9 6 0 -4.138082 -1.094530 0.007141 10 1 0 -5.178166 -0.760771 0.005213 11 1 0 -3.977069 -1.717372 -0.874634 12 1 0 -3.976882 -1.706534 0.896439 13 1 0 -3.362656 0.740088 0.877126 14 1 0 -3.362955 0.729341 -0.885394 15 1 0 0.480819 -1.148383 0.007743 16 1 0 1.455911 1.761723 -0.014343 17 6 0 3.235612 -0.576702 -1.212955 18 1 0 2.694162 -1.532297 -1.300969 19 1 0 3.015794 0.023868 -2.096666 20 1 0 4.306291 -0.791301 -1.204900 21 1 0 4.314862 -0.730385 1.233098 22 1 0 2.987073 0.060398 2.091631 23 1 0 2.722909 -1.517329 1.317096 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2613225 0.4939665 0.4722927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4103432983 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999904 0.013881 -0.000361 0.000248 Ang= 1.59 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.899092271 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556965 -0.000343747 0.000504290 2 7 0.000156773 -0.000233949 0.000065297 3 6 -0.000311567 0.000037623 0.000359736 4 6 0.000289112 -0.000077594 0.000064396 5 6 -0.000221675 -0.000146446 -0.000101828 6 8 0.000080367 0.000029641 0.000021598 7 8 0.000101582 0.000046983 0.000032409 8 6 -0.000049450 -0.000043194 -0.000044998 9 6 0.000066012 0.000017549 0.000031859 10 1 0.000013010 -0.000014870 -0.000004534 11 1 -0.000011385 0.000010067 -0.000001764 12 1 -0.000014485 0.000006773 0.000005039 13 1 0.000036283 -0.000007009 0.000009223 14 1 0.000030652 -0.000004555 0.000003785 15 1 -0.000043416 0.000046360 0.000020105 16 1 0.000082033 0.000037970 -0.000059349 17 6 0.000224086 0.000552242 -0.000725894 18 1 -0.000008880 -0.000168651 -0.000069083 19 1 0.000258065 0.000269211 -0.000172307 20 1 -0.000087831 0.000094464 0.000024760 21 1 -0.000105748 -0.000073274 -0.000192167 22 1 -0.000056004 -0.000052785 0.000297121 23 1 0.000129431 0.000017189 -0.000067690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725894 RMS 0.000190060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120037 RMS 0.000192361 Search for a saddle point. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02584 0.00265 0.00594 0.00768 0.01051 Eigenvalues --- 0.01077 0.01560 0.01725 0.02069 0.02310 Eigenvalues --- 0.02964 0.05358 0.05596 0.05619 0.05831 Eigenvalues --- 0.06672 0.06889 0.07030 0.07268 0.07366 Eigenvalues --- 0.11351 0.13615 0.15612 0.15797 0.15979 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16136 0.16244 0.16752 0.17226 Eigenvalues --- 0.21163 0.21936 0.21970 0.24997 0.25002 Eigenvalues --- 0.25028 0.25722 0.31049 0.31956 0.32578 Eigenvalues --- 0.33535 0.33568 0.34550 0.34594 0.34623 Eigenvalues --- 0.34679 0.34715 0.34775 0.34910 0.34910 Eigenvalues --- 0.35003 0.35004 0.35206 0.35728 0.38721 Eigenvalues --- 0.54325 0.58874 1.00240 Eigenvectors required to have negative eigenvalues: D8 D10 D7 D9 R5 1 0.51284 0.48950 0.48928 0.46594 -0.09889 D3 D1 A9 D14 D5 1 -0.06529 -0.05662 -0.05409 0.05347 -0.04643 RFO step: Lambda0=1.932079344D-07 Lambda=-4.79244343D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01476022 RMS(Int)= 0.00023184 Iteration 2 RMS(Cart)= 0.00024241 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76443 -0.00053 0.00000 -0.00275 -0.00275 2.76168 R2 2.06370 0.00013 0.00000 0.00056 0.00056 2.06426 R3 2.06120 -0.00017 0.00000 -0.00067 -0.00067 2.06053 R4 2.08271 0.00006 0.00000 0.00007 0.00007 2.08278 R5 2.70701 0.00015 0.00000 0.00073 0.00073 2.70775 R6 2.76535 -0.00112 0.00000 -0.00419 -0.00419 2.76116 R7 2.51759 0.00028 0.00000 0.00068 0.00068 2.51827 R8 2.05519 0.00002 0.00000 0.00009 0.00009 2.05528 R9 2.79577 0.00000 0.00000 -0.00003 -0.00003 2.79574 R10 2.04732 -0.00004 0.00000 -0.00019 -0.00019 2.04713 R11 2.28489 0.00006 0.00000 0.00012 0.00012 2.28501 R12 2.55662 0.00008 0.00000 0.00024 0.00024 2.55686 R13 2.73391 0.00007 0.00000 0.00019 0.00019 2.73410 R14 2.85914 -0.00000 0.00000 -0.00001 -0.00001 2.85913 R15 2.06238 0.00001 0.00000 0.00003 0.00003 2.06241 R16 2.06238 0.00000 0.00000 0.00002 0.00002 2.06240 R17 2.06420 0.00001 0.00000 0.00004 0.00004 2.06423 R18 2.06265 -0.00000 0.00000 -0.00002 -0.00002 2.06262 R19 2.06265 -0.00000 0.00000 -0.00003 -0.00003 2.06262 R20 2.08220 0.00017 0.00000 0.00064 0.00064 2.08283 R21 2.06141 -0.00016 0.00000 -0.00100 -0.00100 2.06041 R22 2.06359 0.00009 0.00000 0.00062 0.00062 2.06420 A1 1.89893 0.00031 0.00000 0.00270 0.00270 1.90164 A2 1.91671 -0.00044 0.00000 -0.00425 -0.00425 1.91246 A3 1.97891 0.00008 0.00000 0.00041 0.00041 1.97932 A4 1.88802 0.00006 0.00000 0.00067 0.00067 1.88869 A5 1.88911 -0.00009 0.00000 0.00001 0.00001 1.88912 A6 1.89002 0.00009 0.00000 0.00052 0.00052 1.89054 A7 1.97632 0.00051 0.00000 0.00421 0.00421 1.98052 A8 1.96568 -0.00060 0.00000 -0.00569 -0.00569 1.95999 A9 1.97911 0.00007 0.00000 0.00038 0.00038 1.97949 A10 2.18876 0.00002 0.00000 0.00052 0.00052 2.18927 A11 2.02198 0.00005 0.00000 0.00012 0.00012 2.02209 A12 2.07245 -0.00007 0.00000 -0.00063 -0.00064 2.07181 A13 2.10891 0.00013 0.00000 0.00071 0.00071 2.10962 A14 2.13480 -0.00012 0.00000 -0.00080 -0.00080 2.13401 A15 2.03947 -0.00001 0.00000 0.00009 0.00009 2.03956 A16 2.19983 -0.00002 0.00000 0.00000 0.00000 2.19984 A17 1.92822 0.00017 0.00000 0.00095 0.00095 1.92917 A18 2.15513 -0.00015 0.00000 -0.00095 -0.00095 2.15418 A19 2.02443 0.00008 0.00000 0.00046 0.00046 2.02489 A20 1.87992 0.00005 0.00000 0.00038 0.00038 1.88030 A21 1.89428 0.00001 0.00000 0.00026 0.00026 1.89454 A22 1.89433 0.00000 0.00000 0.00018 0.00018 1.89451 A23 1.95694 -0.00003 0.00000 -0.00033 -0.00033 1.95662 A24 1.95692 -0.00003 0.00000 -0.00032 -0.00032 1.95660 A25 1.87980 0.00001 0.00000 -0.00014 -0.00014 1.87967 A26 1.91319 0.00003 0.00000 0.00037 0.00037 1.91355 A27 1.93869 -0.00002 0.00000 -0.00019 -0.00019 1.93849 A28 1.93871 -0.00002 0.00000 -0.00022 -0.00022 1.93849 A29 1.88955 -0.00000 0.00000 0.00002 0.00002 1.88957 A30 1.88955 0.00000 0.00000 0.00003 0.00003 1.88958 A31 1.89279 0.00001 0.00000 -0.00000 -0.00000 1.89279 A32 1.97859 0.00020 0.00000 0.00106 0.00106 1.97964 A33 1.91793 -0.00058 0.00000 -0.00598 -0.00598 1.91194 A34 1.89935 0.00001 0.00000 0.00143 0.00143 1.90078 A35 1.88993 0.00017 0.00000 0.00080 0.00079 1.89072 A36 1.88805 0.00003 0.00000 0.00160 0.00159 1.88964 A37 1.88783 0.00019 0.00000 0.00124 0.00124 1.88907 D1 -2.95285 -0.00004 0.00000 -0.02063 -0.02063 -2.97348 D2 1.05582 -0.00005 0.00000 -0.01978 -0.01978 1.03604 D3 -0.88941 -0.00004 0.00000 -0.02068 -0.02068 -0.91009 D4 3.11926 -0.00005 0.00000 -0.01984 -0.01984 3.09942 D5 1.22738 -0.00019 0.00000 -0.02281 -0.02281 1.20457 D6 -1.04714 -0.00020 0.00000 -0.02196 -0.02196 -1.06910 D7 -1.13878 0.00013 0.00000 0.00771 0.00771 -1.13107 D8 2.00386 0.00009 0.00000 0.00346 0.00346 2.00732 D9 1.12897 -0.00020 0.00000 0.00383 0.00383 1.13280 D10 -2.01157 -0.00023 0.00000 -0.00042 -0.00042 -2.01200 D11 1.08143 0.00013 0.00000 -0.03536 -0.03535 1.04608 D12 -3.08441 0.00007 0.00000 -0.03794 -0.03794 -3.12236 D13 -1.02026 -0.00003 0.00000 -0.03907 -0.03907 -1.05933 D14 -1.19167 -0.00010 0.00000 -0.03645 -0.03645 -1.22812 D15 0.92567 -0.00016 0.00000 -0.03904 -0.03904 0.88663 D16 2.98983 -0.00026 0.00000 -0.04017 -0.04017 2.94966 D17 -3.14127 -0.00003 0.00000 -0.00229 -0.00229 3.13963 D18 0.00005 -0.00002 0.00000 -0.00176 -0.00176 -0.00171 D19 -0.00075 0.00001 0.00000 0.00208 0.00208 0.00132 D20 3.14057 0.00002 0.00000 0.00260 0.00260 -3.14002 D21 -0.00101 -0.00001 0.00000 0.00089 0.00089 -0.00012 D22 3.14017 0.00002 0.00000 0.00239 0.00239 -3.14063 D23 3.14085 -0.00001 0.00000 0.00039 0.00039 3.14124 D24 -0.00116 0.00002 0.00000 0.00189 0.00189 0.00073 D25 -3.14150 -0.00001 0.00000 -0.00049 -0.00048 3.14120 D26 -0.00031 0.00002 0.00000 0.00097 0.00096 0.00065 D27 -3.14143 -0.00000 0.00000 -0.00016 -0.00016 3.14159 D28 -1.01903 -0.00001 0.00000 -0.00018 -0.00018 -1.01921 D29 1.01934 0.00001 0.00000 -0.00011 -0.00011 1.01924 D30 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D31 -1.05415 0.00001 0.00000 0.00017 0.00017 -1.05398 D32 1.05422 -0.00001 0.00000 -0.00011 -0.00011 1.05410 D33 1.05868 -0.00002 0.00000 -0.00034 -0.00034 1.05834 D34 -3.13709 -0.00001 0.00000 -0.00020 -0.00020 -3.13729 D35 -1.02873 -0.00003 0.00000 -0.00048 -0.00048 -1.02921 D36 -1.05856 0.00002 0.00000 0.00031 0.00031 -1.05825 D37 1.02885 0.00003 0.00000 0.00044 0.00044 1.02929 D38 3.13721 0.00001 0.00000 0.00016 0.00016 3.13737 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.056766 0.001800 NO RMS Displacement 0.014756 0.001200 NO Predicted change in Energy=-2.414718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008541 0.014383 0.022163 2 7 0 0.126348 -0.113987 1.471667 3 6 0 1.486536 -0.098229 1.921973 4 6 0 2.405276 -1.020690 1.637668 5 6 0 3.785783 -0.902251 2.156247 6 8 0 4.209754 -0.009913 2.853446 7 8 0 4.539867 -1.946154 1.741131 8 6 0 5.917858 -1.948660 2.182083 9 6 0 6.580551 -3.185470 1.616158 10 1 0 7.625973 -3.218547 1.931144 11 1 0 6.087430 -4.092151 1.971284 12 1 0 6.551987 -3.181485 0.525048 13 1 0 6.395428 -1.031106 1.834048 14 1 0 5.933194 -1.937346 3.273293 15 1 0 2.185800 -1.885427 1.023187 16 1 0 1.770617 0.747776 2.543635 17 6 0 -0.648534 -1.232675 2.003682 18 1 0 -0.353502 -2.208547 1.584816 19 1 0 -0.531614 -1.274978 3.086889 20 1 0 -1.705187 -1.069405 1.780051 21 1 0 -1.061858 0.166463 -0.224104 22 1 0 0.550892 0.885091 -0.321125 23 1 0 0.351032 -0.868543 -0.530922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461416 0.000000 3 C 2.420168 1.432877 0.000000 4 C 3.083463 2.458288 1.332609 0.000000 5 C 4.448755 3.805453 2.447013 1.479443 0.000000 6 O 5.080429 4.312116 2.879471 2.399151 1.209175 7 O 5.242763 4.786293 3.573564 2.328876 1.353033 8 C 6.606133 6.116560 4.809196 3.673656 2.375160 9 C 7.496400 7.149240 5.964358 4.703154 3.649043 10 H 8.507752 8.129809 6.886882 5.672070 4.490318 11 H 7.604180 7.184004 6.092788 4.806603 3.937925 12 H 7.314847 7.182929 6.092344 4.806472 3.937970 13 H 6.736972 6.346164 4.997520 3.994995 2.632615 14 H 7.048638 6.347437 4.998117 3.995214 2.632601 15 H 3.070254 2.753267 2.119166 1.083294 2.193264 16 H 3.171921 2.143682 1.087607 2.085915 2.633164 17 C 2.427172 1.461145 2.419126 3.082963 4.449227 18 H 2.739033 2.151799 2.820081 3.004106 4.377970 19 H 3.365799 2.095174 2.610498 3.284848 4.432261 20 H 2.672709 2.088646 3.339225 4.113217 5.506379 21 H 1.092362 2.089528 3.342159 4.110541 5.505257 22 H 1.090387 2.095829 2.621801 3.302667 4.449324 23 H 1.102159 2.151790 2.810596 2.990961 4.361138 6 7 8 9 10 6 O 0.000000 7 O 2.257265 0.000000 8 C 2.669661 1.446825 0.000000 9 C 4.151593 2.390798 1.512988 0.000000 10 H 4.776665 3.343522 2.143184 1.092344 0.000000 11 H 4.579143 2.655792 2.160497 1.091492 1.769721 12 H 4.578904 2.655848 2.160496 1.091491 1.769725 13 H 2.619004 2.071003 1.091379 2.173253 2.511686 14 H 2.619449 2.070980 1.091376 2.173242 2.511641 15 H 3.311161 2.461861 3.908362 4.621208 5.674246 16 H 2.572832 3.945886 4.959949 6.282205 7.098736 17 C 5.081358 5.243805 6.607720 7.498217 8.509783 18 H 5.221754 4.902891 6.305095 7.002604 8.050594 19 H 4.912785 5.289751 6.547382 7.509722 8.465189 20 H 6.104197 6.306417 7.684109 8.553248 9.576648 21 H 6.106744 6.301161 7.679839 8.545668 9.569838 22 H 4.926074 5.308556 6.565098 7.528567 8.483474 23 H 5.203934 4.885674 6.286223 6.984627 8.031753 11 12 13 14 15 11 H 0.000000 12 H 1.771080 0.000000 13 H 3.079561 2.522325 0.000000 14 H 2.522341 3.079551 1.762486 0.000000 15 H 4.581619 4.581648 4.371307 4.371342 0.000000 16 H 6.510557 6.509630 5.005678 5.006928 3.068859 17 C 7.317845 7.604717 7.048887 6.740001 3.069350 18 H 6.721825 7.053758 6.855402 6.515140 2.620666 19 H 7.279614 7.770148 7.043649 6.501325 3.466390 20 H 8.360529 8.614919 8.100885 7.831216 4.047038 21 H 8.606268 8.351086 7.828236 8.098676 4.038970 22 H 7.789822 7.298369 6.517298 7.060819 3.486526 23 H 7.039812 6.701986 6.492629 6.839219 2.610686 16 17 18 19 20 16 H 0.000000 17 C 3.172700 0.000000 18 H 3.764447 1.102188 0.000000 19 H 3.112383 1.090320 1.777498 0.000000 20 H 3.995800 1.092329 1.778430 1.768434 0.000000 21 H 4.002652 2.662979 3.068328 3.649875 2.440877 22 H 3.116638 3.365751 3.744481 4.177592 3.650327 23 H 3.752413 2.748807 2.601601 3.746039 3.099836 21 22 23 21 H 0.000000 22 H 1.768277 0.000000 23 H 1.778098 1.777410 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.238770 -0.564398 1.213822 2 7 0 2.895974 0.175042 0.000787 3 6 0 1.554792 0.679390 -0.000438 4 6 0 0.449428 -0.064933 -0.001846 5 6 0 -0.889514 0.564339 -0.000528 6 8 0 -1.117518 1.751820 0.001943 7 8 0 -1.857963 -0.380544 -0.001117 8 6 0 -3.220206 0.106892 0.000567 9 6 0 -4.139605 -1.094706 -0.000416 10 1 0 -5.179757 -0.761093 0.000748 11 1 0 -3.978989 -1.710909 -0.886899 12 1 0 -3.977764 -1.713293 0.884180 13 1 0 -3.363770 0.733159 0.882772 14 1 0 -3.365055 0.735566 -0.879712 15 1 0 0.481298 -1.147757 -0.003756 16 1 0 1.455292 1.762430 0.002971 17 6 0 3.240601 -0.561203 -1.213346 18 1 0 2.727986 -1.533367 -1.296655 19 1 0 2.984741 0.037423 -2.087978 20 1 0 4.318109 -0.740160 -1.224930 21 1 0 4.312629 -0.764593 1.215819 22 1 0 3.003317 0.041051 2.089572 23 1 0 2.708390 -1.526251 1.304862 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2676074 0.4936229 0.4718406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4158709787 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.31D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004618 0.000020 -0.000104 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.899094206 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362436 0.000582964 -0.000062774 2 7 0.000044357 -0.000314870 -0.000104974 3 6 0.000094107 0.000152121 -0.000446643 4 6 -0.000106799 -0.000005611 0.000100148 5 6 0.000183401 0.000027094 -0.000039433 6 8 -0.000103747 0.000028205 0.000048397 7 8 -0.000090206 -0.000063022 -0.000016362 8 6 -0.000014338 0.000043027 0.000016673 9 6 -0.000030798 -0.000008379 -0.000013760 10 1 -0.000014464 0.000020170 0.000007015 11 1 -0.000002531 -0.000012642 -0.000007741 12 1 -0.000001765 -0.000011896 -0.000009857 13 1 -0.000016200 0.000006596 0.000004357 14 1 -0.000011881 0.000011783 -0.000000310 15 1 -0.000021694 -0.000034099 -0.000029141 16 1 -0.000064014 -0.000046136 0.000038094 17 6 -0.000073764 0.000061489 0.000604671 18 1 0.000040521 -0.000079096 0.000046314 19 1 -0.000300361 -0.000257993 0.000209818 20 1 0.000055637 -0.000131465 -0.000054804 21 1 0.000105219 -0.000036335 0.000133729 22 1 -0.000002476 0.000115771 -0.000382588 23 1 -0.000030641 -0.000047677 -0.000040829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604671 RMS 0.000157971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752778 RMS 0.000169273 Search for a saddle point. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02621 0.00118 0.00383 0.00594 0.01046 Eigenvalues --- 0.01077 0.01604 0.01843 0.02070 0.02309 Eigenvalues --- 0.02967 0.05358 0.05595 0.05619 0.05831 Eigenvalues --- 0.06704 0.06888 0.07083 0.07267 0.07376 Eigenvalues --- 0.11352 0.13615 0.15492 0.15718 0.15979 Eigenvalues --- 0.15986 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16162 0.16250 0.16670 0.17700 Eigenvalues --- 0.21251 0.21919 0.21948 0.24995 0.24999 Eigenvalues --- 0.25033 0.26471 0.31049 0.31989 0.32842 Eigenvalues --- 0.33543 0.33554 0.34550 0.34594 0.34634 Eigenvalues --- 0.34679 0.34749 0.34775 0.34910 0.34911 Eigenvalues --- 0.35003 0.35005 0.35215 0.35734 0.38722 Eigenvalues --- 0.54325 0.58895 1.00240 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 D3 1 0.53114 0.48590 0.46888 0.42364 -0.12258 D1 D5 R5 D14 D16 1 -0.11639 -0.09762 -0.09373 0.08072 0.07260 RFO step: Lambda0=2.367154809D-08 Lambda=-3.24258414D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01393983 RMS(Int)= 0.00016263 Iteration 2 RMS(Cart)= 0.00017149 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76168 0.00036 0.00000 0.00135 0.00135 2.76302 R2 2.06426 -0.00014 0.00000 -0.00077 -0.00077 2.06350 R3 2.06053 0.00021 0.00000 0.00090 0.00090 2.06144 R4 2.08278 0.00005 0.00000 0.00012 0.00012 2.08289 R5 2.70775 -0.00030 0.00000 -0.00293 -0.00293 2.70481 R6 2.76116 0.00075 0.00000 0.00318 0.00318 2.76435 R7 2.51827 -0.00017 0.00000 -0.00048 -0.00048 2.51778 R8 2.05528 -0.00003 0.00000 0.00011 0.00011 2.05539 R9 2.79574 -0.00010 0.00000 -0.00089 -0.00089 2.79485 R10 2.04713 0.00005 0.00000 0.00026 0.00026 2.04739 R11 2.28501 0.00001 0.00000 0.00005 0.00005 2.28506 R12 2.55686 -0.00008 0.00000 -0.00044 -0.00044 2.55642 R13 2.73410 -0.00009 0.00000 -0.00031 -0.00031 2.73379 R14 2.85913 -0.00000 0.00000 -0.00002 -0.00002 2.85911 R15 2.06241 -0.00000 0.00000 -0.00002 -0.00002 2.06239 R16 2.06240 -0.00000 0.00000 -0.00001 -0.00001 2.06239 R17 2.06423 -0.00001 0.00000 -0.00008 -0.00008 2.06416 R18 2.06262 0.00001 0.00000 0.00001 0.00001 2.06263 R19 2.06262 0.00001 0.00000 0.00002 0.00002 2.06263 R20 2.08283 0.00006 0.00000 0.00022 0.00022 2.08305 R21 2.06041 0.00019 0.00000 0.00076 0.00076 2.06117 R22 2.06420 -0.00006 0.00000 -0.00053 -0.00053 2.06367 A1 1.90164 -0.00026 0.00000 -0.00345 -0.00345 1.89819 A2 1.91246 0.00055 0.00000 0.00490 0.00490 1.91735 A3 1.97932 -0.00003 0.00000 -0.00033 -0.00033 1.97898 A4 1.88869 -0.00011 0.00000 -0.00043 -0.00043 1.88827 A5 1.88912 0.00002 0.00000 -0.00042 -0.00042 1.88870 A6 1.89054 -0.00017 0.00000 -0.00032 -0.00033 1.89021 A7 1.98052 -0.00038 0.00000 -0.00398 -0.00397 1.97655 A8 1.95999 0.00061 0.00000 0.00342 0.00342 1.96341 A9 1.97949 -0.00013 0.00000 -0.00109 -0.00109 1.97840 A10 2.18927 -0.00014 0.00000 0.00012 0.00011 2.18938 A11 2.02209 0.00003 0.00000 0.00037 0.00036 2.02246 A12 2.07181 0.00011 0.00000 -0.00047 -0.00048 2.07133 A13 2.10962 -0.00005 0.00000 -0.00071 -0.00071 2.10891 A14 2.13401 0.00001 0.00000 0.00037 0.00037 2.13438 A15 2.03956 0.00004 0.00000 0.00034 0.00034 2.03990 A16 2.19984 -0.00005 0.00000 -0.00020 -0.00020 2.19964 A17 1.92917 -0.00013 0.00000 -0.00091 -0.00091 1.92826 A18 2.15418 0.00019 0.00000 0.00111 0.00111 2.15529 A19 2.02489 -0.00009 0.00000 -0.00051 -0.00051 2.02437 A20 1.88030 -0.00006 0.00000 -0.00039 -0.00039 1.87991 A21 1.89454 0.00001 0.00000 -0.00007 -0.00007 1.89447 A22 1.89451 0.00001 0.00000 -0.00018 -0.00018 1.89434 A23 1.95662 0.00003 0.00000 0.00027 0.00027 1.95689 A24 1.95660 0.00003 0.00000 0.00028 0.00028 1.95689 A25 1.87967 -0.00001 0.00000 0.00006 0.00006 1.87972 A26 1.91355 -0.00004 0.00000 -0.00033 -0.00033 1.91322 A27 1.93849 0.00002 0.00000 0.00014 0.00014 1.93863 A28 1.93849 0.00002 0.00000 0.00017 0.00017 1.93866 A29 1.88957 0.00001 0.00000 0.00004 0.00004 1.88961 A30 1.88958 0.00001 0.00000 0.00004 0.00004 1.88962 A31 1.89279 -0.00001 0.00000 -0.00005 -0.00005 1.89274 A32 1.97964 -0.00009 0.00000 0.00041 0.00040 1.98005 A33 1.91194 0.00058 0.00000 0.00458 0.00458 1.91652 A34 1.90078 0.00000 0.00000 -0.00199 -0.00199 1.89879 A35 1.89072 -0.00022 0.00000 -0.00080 -0.00080 1.88992 A36 1.88964 -0.00008 0.00000 -0.00134 -0.00134 1.88830 A37 1.88907 -0.00022 0.00000 -0.00099 -0.00099 1.88807 D1 -2.97348 -0.00005 0.00000 -0.02699 -0.02699 -3.00046 D2 1.03604 -0.00008 0.00000 -0.02497 -0.02497 1.01107 D3 -0.91009 -0.00002 0.00000 -0.02670 -0.02670 -0.93679 D4 3.09942 -0.00005 0.00000 -0.02468 -0.02468 3.07474 D5 1.20457 0.00013 0.00000 -0.02381 -0.02381 1.18076 D6 -1.06910 0.00010 0.00000 -0.02179 -0.02179 -1.09089 D7 -1.13107 -0.00027 0.00000 -0.01405 -0.01406 -1.14512 D8 2.00732 -0.00017 0.00000 -0.00528 -0.00528 2.00204 D9 1.13280 0.00013 0.00000 -0.01385 -0.01385 1.11896 D10 -2.01200 0.00023 0.00000 -0.00507 -0.00507 -2.01707 D11 1.04608 -0.00004 0.00000 0.01905 0.01905 1.06513 D12 -3.12236 0.00005 0.00000 0.02161 0.02161 -3.10075 D13 -1.05933 0.00012 0.00000 0.02189 0.02189 -1.03744 D14 -1.22812 0.00007 0.00000 0.02255 0.02255 -1.20557 D15 0.88663 0.00015 0.00000 0.02510 0.02510 0.91174 D16 2.94966 0.00022 0.00000 0.02538 0.02538 2.97505 D17 3.13963 0.00008 0.00000 0.00617 0.00617 -3.13739 D18 -0.00171 0.00006 0.00000 0.00498 0.00498 0.00327 D19 0.00132 -0.00003 0.00000 -0.00284 -0.00283 -0.00151 D20 -3.14002 -0.00004 0.00000 -0.00402 -0.00402 3.13915 D21 -0.00012 0.00002 0.00000 0.00428 0.00427 0.00416 D22 -3.14063 -0.00004 0.00000 0.00211 0.00211 -3.13851 D23 3.14124 0.00004 0.00000 0.00540 0.00540 -3.13655 D24 0.00073 -0.00002 0.00000 0.00324 0.00324 0.00397 D25 3.14120 0.00002 0.00000 0.00034 0.00034 3.14153 D26 0.00065 -0.00004 0.00000 -0.00176 -0.00176 -0.00110 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D28 -1.01921 0.00000 0.00000 0.00007 0.00007 -1.01914 D29 1.01924 -0.00000 0.00000 0.00000 0.00000 1.01924 D30 -3.14153 -0.00000 0.00000 0.00021 0.00021 -3.14131 D31 -1.05398 -0.00000 0.00000 0.00013 0.00013 -1.05385 D32 1.05410 0.00000 0.00000 0.00028 0.00028 1.05438 D33 1.05834 0.00001 0.00000 0.00039 0.00039 1.05874 D34 -3.13729 0.00001 0.00000 0.00031 0.00031 -3.13698 D35 -1.02921 0.00001 0.00000 0.00046 0.00046 -1.02876 D36 -1.05825 -0.00001 0.00000 -0.00008 -0.00008 -1.05834 D37 1.02929 -0.00001 0.00000 -0.00017 -0.00017 1.02913 D38 3.13737 -0.00001 0.00000 -0.00002 -0.00002 3.13735 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.051797 0.001800 NO RMS Displacement 0.013933 0.001200 NO Predicted change in Energy=-1.632135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009161 0.022247 0.023756 2 7 0 0.127729 -0.112435 1.473219 3 6 0 1.488621 -0.093968 1.916303 4 6 0 2.405062 -1.019547 1.635936 5 6 0 3.785391 -0.900769 2.153572 6 8 0 4.209551 -0.007704 2.849768 7 8 0 4.537388 -1.946780 1.740741 8 6 0 5.915331 -1.949847 2.181296 9 6 0 6.575831 -3.189100 1.618188 10 1 0 7.621203 -3.222813 1.933132 11 1 0 6.081468 -4.094198 1.975636 12 1 0 6.547109 -3.187842 0.527067 13 1 0 6.393862 -1.033762 1.830755 14 1 0 5.930772 -1.935683 3.272464 15 1 0 2.183485 -1.887484 1.026499 16 1 0 1.774621 0.752819 2.536118 17 6 0 -0.640281 -1.237795 2.005757 18 1 0 -0.328537 -2.213479 1.598408 19 1 0 -0.540585 -1.272576 3.091357 20 1 0 -1.695052 -1.089143 1.765078 21 1 0 -1.066715 0.144319 -0.219237 22 1 0 0.523482 0.910873 -0.317742 23 1 0 0.374515 -0.847185 -0.534608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462129 0.000000 3 C 2.416318 1.431325 0.000000 4 C 3.084304 2.456741 1.332353 0.000000 5 C 4.448224 3.803004 2.445889 1.478973 0.000000 6 O 5.077871 4.308959 2.877891 2.398624 1.209200 7 O 5.243683 4.783459 3.571934 2.327565 1.352800 8 C 6.606341 6.113411 4.807314 3.672174 2.374443 9 C 7.497805 7.145971 5.962249 4.701339 3.648240 10 H 8.508736 8.126384 6.884658 5.670170 4.489314 11 H 7.605966 7.180102 6.090944 4.804668 3.937210 12 H 7.317286 7.180653 6.090183 4.804961 3.937424 13 H 6.736401 6.343587 4.995189 3.993580 2.631733 14 H 7.047723 6.343250 4.996377 3.993514 2.631659 15 H 3.075754 2.752542 2.119265 1.083432 2.193172 16 H 3.166634 2.142585 1.087665 2.085441 2.631328 17 C 2.431943 1.462830 2.418381 3.075470 4.440947 18 H 2.753180 2.153656 2.809883 2.983193 4.353827 19 H 3.371818 2.100224 2.624413 3.295316 4.442043 20 H 2.666387 2.088462 3.339015 4.102738 5.497424 21 H 1.091956 2.087349 3.338720 4.104812 5.501396 22 H 1.090865 2.100315 2.632899 3.329223 4.475431 23 H 1.102220 2.152238 2.795628 2.977263 4.343185 6 7 8 9 10 6 O 0.000000 7 O 2.257750 0.000000 8 C 2.669918 1.446660 0.000000 9 C 4.151789 2.390319 1.512976 0.000000 10 H 4.776664 3.342931 2.142902 1.092305 0.000000 11 H 4.579041 2.655327 2.160587 1.091498 1.769718 12 H 4.579563 2.655601 2.160613 1.091499 1.769723 13 H 2.619618 2.070797 1.091368 2.173426 2.511731 14 H 2.618850 2.070705 1.091370 2.173428 2.511588 15 H 3.311016 2.460593 3.906932 4.619199 5.672201 16 H 2.570147 3.943772 4.957397 6.279565 7.095898 17 C 5.074086 5.232700 6.596505 7.485324 8.496923 18 H 5.198614 4.875306 6.276555 6.972985 8.020546 19 H 4.921591 5.297596 6.554827 7.515761 8.471109 20 H 6.100033 6.291220 7.670201 8.534571 9.558944 21 H 6.105807 6.294456 7.674441 8.537934 9.562959 22 H 4.946110 5.339942 6.595524 7.562310 8.516539 23 H 5.183265 4.869891 6.268384 6.969607 8.015475 11 12 13 14 15 11 H 0.000000 12 H 1.771060 0.000000 13 H 3.079748 2.522528 0.000000 14 H 2.522630 3.079769 1.762510 0.000000 15 H 4.578725 4.580565 4.370691 4.369078 0.000000 16 H 6.508198 6.507053 5.002679 5.004382 3.068765 17 C 7.303551 7.592614 7.039277 6.728323 3.058545 18 H 6.690857 7.026497 6.829082 6.485258 2.596845 19 H 7.284090 7.776840 7.052141 6.507762 3.473083 20 H 8.339602 8.594791 8.089370 7.819337 4.028139 21 H 8.595290 8.344494 7.826272 8.092169 4.030370 22 H 7.823140 7.334661 6.546678 7.087400 3.520426 23 H 7.029491 6.686311 6.470107 6.822801 2.606080 16 17 18 19 20 16 H 0.000000 17 C 3.174205 0.000000 18 H 3.755195 1.102305 0.000000 19 H 3.125810 1.090723 1.777403 0.000000 20 H 4.003243 1.092046 1.777435 1.767897 0.000000 21 H 4.004427 2.653805 3.067238 3.639291 2.419451 22 H 3.120071 3.371909 3.762863 4.185886 3.641442 23 H 3.734925 2.763303 2.628840 3.763774 3.103258 21 22 23 21 H 0.000000 22 H 1.768060 0.000000 23 H 1.777549 1.777636 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.241687 -0.545629 1.219688 2 7 0 2.894809 0.175012 -0.004312 3 6 0 1.555025 0.678666 -0.002959 4 6 0 0.449874 -0.065512 -0.000233 5 6 0 -0.888198 0.564494 -0.004395 6 8 0 -1.115129 1.752167 -0.014438 7 8 0 -1.856291 -0.380390 0.003326 8 6 0 -3.218226 0.107409 0.000340 9 6 0 -4.137528 -1.094209 0.010007 10 1 0 -5.177556 -0.760344 0.007733 11 1 0 -3.976701 -1.718534 -0.870743 12 1 0 -3.976143 -1.704756 0.900264 13 1 0 -3.361675 0.741675 0.876817 14 1 0 -3.362517 0.728141 -0.885641 15 1 0 0.481349 -1.148477 0.004216 16 1 0 1.454996 1.761700 -0.009762 17 6 0 3.229423 -0.579590 -1.211987 18 1 0 2.698787 -1.542734 -1.288507 19 1 0 2.991605 0.013309 -2.096063 20 1 0 4.302821 -0.780520 -1.215151 21 1 0 4.310247 -0.769924 1.204265 22 1 0 3.037784 0.081004 2.089021 23 1 0 2.692359 -1.493619 1.339866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2636584 0.4942701 0.4725161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.5383286288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.005568 -0.000321 0.000206 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.899096760 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406083 -0.000083937 0.000050410 2 7 -0.000492084 -0.000495676 -0.000103287 3 6 0.000486296 0.000270183 0.000797924 4 6 -0.000083248 -0.000121105 -0.000028593 5 6 -0.000116902 -0.000056878 0.000090649 6 8 0.000118632 -0.000022858 -0.000071293 7 8 0.000166912 0.000041081 0.000001666 8 6 -0.000004350 -0.000057617 -0.000014974 9 6 0.000049084 0.000014932 0.000023733 10 1 0.000023160 -0.000017061 -0.000004203 11 1 -0.000007498 0.000002321 0.000003478 12 1 -0.000007176 0.000005305 -0.000001501 13 1 0.000019262 -0.000004366 0.000001634 14 1 0.000027564 -0.000004423 0.000004460 15 1 0.000021682 0.000059252 0.000019863 16 1 0.000099540 0.000154242 -0.000287001 17 6 0.000054557 0.000010282 -0.000474845 18 1 -0.000013264 0.000057027 0.000052913 19 1 0.000147132 0.000170492 -0.000118698 20 1 -0.000074357 -0.000027918 0.000027459 21 1 -0.000044607 0.000161955 -0.000164096 22 1 0.000113913 -0.000095994 0.000204497 23 1 -0.000078162 0.000040762 -0.000010198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797924 RMS 0.000181739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923433 RMS 0.000154333 Search for a saddle point. Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02540 0.00351 0.00411 0.00594 0.01043 Eigenvalues --- 0.01077 0.01630 0.01803 0.02073 0.02310 Eigenvalues --- 0.02969 0.05359 0.05596 0.05620 0.05831 Eigenvalues --- 0.06780 0.06887 0.07072 0.07269 0.07397 Eigenvalues --- 0.11352 0.13615 0.15495 0.15666 0.15978 Eigenvalues --- 0.15986 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16012 0.16162 0.16265 0.16733 0.18049 Eigenvalues --- 0.21152 0.21927 0.21967 0.24996 0.25000 Eigenvalues --- 0.25078 0.27103 0.31050 0.31948 0.32873 Eigenvalues --- 0.33544 0.33554 0.34550 0.34594 0.34635 Eigenvalues --- 0.34679 0.34748 0.34824 0.34910 0.34911 Eigenvalues --- 0.35003 0.35005 0.35221 0.35736 0.38726 Eigenvalues --- 0.54330 0.58907 1.00240 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 R5 1 0.52375 0.49538 0.48560 0.45722 -0.08906 A9 D6 D24 D22 D14 1 -0.06134 0.05121 -0.05091 -0.04952 0.03906 RFO step: Lambda0=8.119498423D-06 Lambda=-2.81745320D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01132923 RMS(Int)= 0.00014523 Iteration 2 RMS(Cart)= 0.00015125 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76302 -0.00004 0.00000 -0.00036 -0.00036 2.76266 R2 2.06350 0.00010 0.00000 0.00038 0.00038 2.06388 R3 2.06144 -0.00009 0.00000 -0.00038 -0.00038 2.06105 R4 2.08289 -0.00005 0.00000 0.00004 0.00004 2.08293 R5 2.70481 0.00092 0.00000 0.00167 0.00167 2.70648 R6 2.76435 -0.00041 0.00000 -0.00159 -0.00159 2.76276 R7 2.51778 0.00025 0.00000 0.00024 0.00024 2.51802 R8 2.05539 -0.00002 0.00000 -0.00011 -0.00011 2.05527 R9 2.79485 0.00025 0.00000 0.00071 0.00071 2.79556 R10 2.04739 -0.00006 0.00000 -0.00012 -0.00012 2.04727 R11 2.28506 -0.00002 0.00000 -0.00006 -0.00006 2.28500 R12 2.55642 0.00016 0.00000 0.00029 0.00029 2.55671 R13 2.73379 0.00010 0.00000 0.00015 0.00015 2.73394 R14 2.85911 0.00001 0.00000 0.00002 0.00002 2.85913 R15 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R16 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R17 2.06416 0.00002 0.00000 0.00005 0.00005 2.06420 R18 2.06263 0.00000 0.00000 0.00001 0.00001 2.06264 R19 2.06263 0.00000 0.00000 0.00001 0.00001 2.06264 R20 2.08305 -0.00007 0.00000 -0.00010 -0.00010 2.08295 R21 2.06117 -0.00011 0.00000 -0.00014 -0.00014 2.06103 R22 2.06367 0.00006 0.00000 0.00022 0.00022 2.06389 A1 1.89819 0.00029 0.00000 0.00185 0.00185 1.90004 A2 1.91735 -0.00038 0.00000 -0.00204 -0.00204 1.91531 A3 1.97898 0.00009 0.00000 0.00050 0.00050 1.97948 A4 1.88827 0.00001 0.00000 -0.00006 -0.00006 1.88820 A5 1.88870 -0.00007 0.00000 0.00000 0.00000 1.88871 A6 1.89021 0.00006 0.00000 -0.00025 -0.00026 1.88995 A7 1.97655 0.00024 0.00000 0.00278 0.00278 1.97933 A8 1.96341 -0.00023 0.00000 0.00046 0.00045 1.96386 A9 1.97840 0.00008 0.00000 0.00099 0.00098 1.97939 A10 2.18938 -0.00002 0.00000 -0.00074 -0.00075 2.18864 A11 2.02246 0.00003 0.00000 0.00010 0.00010 2.02255 A12 2.07133 -0.00000 0.00000 0.00067 0.00066 2.07200 A13 2.10891 0.00014 0.00000 0.00053 0.00053 2.10944 A14 2.13438 -0.00006 0.00000 -0.00030 -0.00030 2.13408 A15 2.03990 -0.00007 0.00000 -0.00023 -0.00023 2.03967 A16 2.19964 0.00003 0.00000 0.00005 0.00005 2.19969 A17 1.92826 0.00020 0.00000 0.00048 0.00048 1.92874 A18 2.15529 -0.00023 0.00000 -0.00053 -0.00053 2.15476 A19 2.02437 0.00011 0.00000 0.00025 0.00025 2.02462 A20 1.87991 0.00006 0.00000 0.00018 0.00018 1.88009 A21 1.89447 -0.00001 0.00000 0.00004 0.00004 1.89450 A22 1.89434 0.00000 0.00000 0.00016 0.00016 1.89449 A23 1.95689 -0.00003 0.00000 -0.00013 -0.00013 1.95675 A24 1.95689 -0.00003 0.00000 -0.00014 -0.00014 1.95675 A25 1.87972 0.00001 0.00000 -0.00009 -0.00009 1.87964 A26 1.91322 0.00003 0.00000 0.00016 0.00016 1.91337 A27 1.93863 -0.00002 0.00000 -0.00006 -0.00006 1.93857 A28 1.93866 -0.00002 0.00000 -0.00009 -0.00009 1.93858 A29 1.88961 -0.00001 0.00000 0.00002 0.00002 1.88963 A30 1.88962 -0.00001 0.00000 0.00001 0.00001 1.88963 A31 1.89274 0.00001 0.00000 -0.00003 -0.00003 1.89271 A32 1.98005 0.00007 0.00000 -0.00046 -0.00046 1.97959 A33 1.91652 -0.00037 0.00000 -0.00132 -0.00132 1.91520 A34 1.89879 0.00014 0.00000 0.00125 0.00125 1.90004 A35 1.88992 0.00010 0.00000 0.00007 0.00007 1.88999 A36 1.88830 -0.00002 0.00000 0.00036 0.00036 1.88866 A37 1.88807 0.00008 0.00000 0.00014 0.00014 1.88821 D1 -3.00046 0.00023 0.00000 0.02948 0.02948 -2.97098 D2 1.01107 0.00011 0.00000 0.02515 0.02515 1.03622 D3 -0.93679 0.00019 0.00000 0.02931 0.02931 -0.90748 D4 3.07474 0.00008 0.00000 0.02498 0.02498 3.09972 D5 1.18076 0.00006 0.00000 0.02785 0.02785 1.20861 D6 -1.09089 -0.00006 0.00000 0.02352 0.02351 -1.06737 D7 -1.14512 -0.00009 0.00000 0.00919 0.00918 -1.13594 D8 2.00204 -0.00024 0.00000 0.00446 0.00445 2.00650 D9 1.11896 -0.00013 0.00000 0.01330 0.01330 1.13225 D10 -2.01707 -0.00028 0.00000 0.00857 0.00857 -2.00850 D11 1.06513 0.00017 0.00000 0.00205 0.00205 1.06718 D12 -3.10075 0.00007 0.00000 0.00087 0.00087 -3.09988 D13 -1.03744 0.00004 0.00000 0.00101 0.00101 -1.03642 D14 -1.20557 -0.00003 0.00000 -0.00320 -0.00320 -1.20877 D15 0.91174 -0.00013 0.00000 -0.00438 -0.00438 0.90735 D16 2.97505 -0.00016 0.00000 -0.00424 -0.00424 2.97081 D17 -3.13739 -0.00011 0.00000 -0.00363 -0.00363 -3.14102 D18 0.00327 -0.00008 0.00000 -0.00288 -0.00288 0.00039 D19 -0.00151 0.00004 0.00000 0.00122 0.00122 -0.00029 D20 3.13915 0.00007 0.00000 0.00197 0.00197 3.14111 D21 0.00416 -0.00004 0.00000 -0.00416 -0.00416 -0.00000 D22 -3.13851 0.00005 0.00000 -0.00320 -0.00319 3.14148 D23 -3.13655 -0.00006 0.00000 -0.00487 -0.00487 -3.14141 D24 0.00397 0.00002 0.00000 -0.00390 -0.00390 0.00007 D25 3.14153 -0.00003 0.00000 0.00005 0.00005 3.14158 D26 -0.00110 0.00005 0.00000 0.00098 0.00098 -0.00012 D27 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D28 -1.01914 -0.00000 0.00000 -0.00006 -0.00006 -1.01920 D29 1.01924 0.00000 0.00000 -0.00005 -0.00005 1.01919 D30 -3.14131 -0.00000 0.00000 -0.00025 -0.00025 -3.14156 D31 -1.05385 0.00000 0.00000 -0.00017 -0.00017 -1.05401 D32 1.05438 -0.00001 0.00000 -0.00031 -0.00031 1.05407 D33 1.05874 -0.00001 0.00000 -0.00033 -0.00033 1.05841 D34 -3.13698 -0.00001 0.00000 -0.00025 -0.00025 -3.13723 D35 -1.02876 -0.00002 0.00000 -0.00039 -0.00039 -1.02914 D36 -1.05834 0.00002 0.00000 -0.00002 -0.00002 -1.05836 D37 1.02913 0.00002 0.00000 0.00006 0.00006 1.02919 D38 3.13735 0.00001 0.00000 -0.00008 -0.00008 3.13727 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.050520 0.001800 NO RMS Displacement 0.011338 0.001200 NO Predicted change in Energy=-1.009030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008473 0.017629 0.022416 2 7 0 0.127002 -0.115286 1.471984 3 6 0 1.487114 -0.097525 1.920315 4 6 0 2.405782 -1.019761 1.635646 5 6 0 3.786060 -0.901443 2.154588 6 8 0 4.209567 -0.009408 2.852445 7 8 0 4.539504 -1.945900 1.739961 8 6 0 5.917174 -1.949016 2.181630 9 6 0 6.579265 -3.186381 1.616217 10 1 0 7.624497 -3.219932 1.931730 11 1 0 6.085436 -4.092715 1.971283 12 1 0 6.551195 -3.182670 0.525081 13 1 0 6.395364 -1.031773 1.833641 14 1 0 5.931908 -1.937412 3.272845 15 1 0 2.186327 -1.884432 1.020933 16 1 0 1.770539 0.747394 2.543745 17 6 0 -0.646163 -1.235163 2.006304 18 1 0 -0.337374 -2.213110 1.602288 19 1 0 -0.546754 -1.266543 3.091958 20 1 0 -1.700435 -1.083534 1.764775 21 1 0 -1.062086 0.170383 -0.221245 22 1 0 0.550217 0.888946 -0.321410 23 1 0 0.349424 -0.864198 -0.533665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461939 0.000000 3 C 2.419104 1.432209 0.000000 4 C 3.083393 2.457173 1.332481 0.000000 5 C 4.448520 3.804300 2.446695 1.479347 0.000000 6 O 5.079533 4.310943 2.878955 2.398970 1.209169 7 O 5.243043 4.784677 3.572968 2.328387 1.352954 8 C 6.606299 6.114921 4.808506 3.673076 2.374824 9 C 7.496945 7.147317 5.963515 4.702402 3.648669 10 H 8.508203 8.127893 6.886002 5.671280 4.489840 11 H 7.604521 7.181378 6.091691 4.805784 3.937633 12 H 7.315998 7.181625 6.091774 4.805828 3.937673 13 H 6.737277 6.345322 4.997124 3.994510 2.632197 14 H 7.048092 6.345091 4.997070 3.994505 2.632185 15 H 3.071159 2.752116 2.119156 1.083369 2.193305 16 H 3.170889 2.143386 1.087604 2.085909 2.632951 17 C 2.431449 1.461987 2.419191 3.081907 4.447241 18 H 2.753247 2.152555 2.811690 2.991672 4.362134 19 H 3.370598 2.098489 2.622207 3.301395 4.448059 20 H 2.666666 2.088721 3.340191 4.108741 5.503338 21 H 1.092156 2.088674 3.340131 4.109817 5.504354 22 H 1.090662 2.098536 2.622257 3.303990 4.450476 23 H 1.102241 2.152433 2.811431 2.993112 4.363320 6 7 8 9 10 6 O 0.000000 7 O 2.257539 0.000000 8 C 2.669830 1.446740 0.000000 9 C 4.151733 2.390551 1.512987 0.000000 10 H 4.776707 3.343220 2.143042 1.092330 0.000000 11 H 4.579162 2.655603 2.160556 1.091504 1.769753 12 H 4.579240 2.655642 2.160565 1.091504 1.769753 13 H 2.619332 2.070899 1.091374 2.173346 2.511659 14 H 2.619235 2.070892 1.091376 2.173341 2.511634 15 H 3.311141 2.461346 3.907763 4.620319 5.673342 16 H 2.572335 3.945513 4.959470 6.281620 7.098104 17 C 5.079030 5.240919 6.604371 7.494414 8.505804 18 H 5.205178 4.886133 6.286872 6.984795 8.032038 19 H 4.925479 5.306547 6.563294 7.526203 8.481226 20 H 6.104498 6.299296 7.677942 8.543856 9.567990 21 H 6.104934 6.301015 7.679566 8.546016 9.570072 22 H 4.926585 5.310369 6.566846 7.530745 8.485574 23 H 5.205489 4.888377 6.288839 6.987521 8.034572 11 12 13 14 15 11 H 0.000000 12 H 1.771049 0.000000 13 H 3.079670 2.522493 0.000000 14 H 2.522492 3.079674 1.762465 0.000000 15 H 4.580691 4.580761 4.370757 4.370732 0.000000 16 H 6.509432 6.509615 5.005866 5.005673 3.068932 17 C 7.313088 7.601893 7.046580 6.735599 3.068469 18 H 6.702355 7.039376 6.839507 6.493895 2.610569 19 H 7.295828 7.787251 7.059141 6.515815 3.484345 20 H 8.349707 8.604220 8.096257 7.826624 4.037530 21 H 8.606292 8.352366 7.828237 8.097371 4.039487 22 H 7.791793 7.301119 6.519137 7.061839 3.488605 23 H 7.042721 6.705089 6.495045 6.841450 2.613783 16 17 18 19 20 16 H 0.000000 17 C 3.171722 0.000000 18 H 3.754227 1.102252 0.000000 19 H 3.118705 1.090647 1.777342 0.000000 20 H 4.000844 1.092161 1.777717 1.768018 0.000000 21 H 4.000234 2.666556 3.087316 3.647963 2.433942 22 H 3.117425 3.370669 3.756485 4.183366 3.648051 23 H 3.753299 2.753225 2.617928 3.756349 3.087532 21 22 23 21 H 0.000000 22 H 1.768017 0.000000 23 H 1.777730 1.777325 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.239569 -0.558499 1.216576 2 7 0 2.895022 0.173679 -0.000991 3 6 0 1.554861 0.678843 -0.001129 4 6 0 0.449493 -0.065244 0.000235 5 6 0 -0.889157 0.564425 -0.000792 6 8 0 -1.116598 1.752009 -0.002858 7 8 0 -1.857453 -0.380502 0.000771 8 6 0 -3.219537 0.107128 -0.000009 9 6 0 -4.138884 -1.094507 0.001957 10 1 0 -5.178977 -0.760756 0.001388 11 1 0 -3.977673 -1.713408 -0.882550 12 1 0 -3.977708 -1.710501 0.888497 13 1 0 -3.363598 0.736082 0.880197 14 1 0 -3.363610 0.733200 -0.882266 15 1 0 0.481123 -1.148149 0.001955 16 1 0 1.455718 1.761917 -0.003295 17 6 0 3.237164 -0.565824 -1.214861 18 1 0 2.708833 -1.529026 -1.304686 19 1 0 3.000914 0.037244 -2.092361 20 1 0 4.311167 -0.764142 -1.216631 21 1 0 4.313536 -0.756991 1.217299 22 1 0 3.005247 0.049815 2.090984 23 1 0 2.711233 -1.521024 1.313229 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2645609 0.4937963 0.4720899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4231707673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004055 0.000259 -0.000132 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.899106517 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058815 -0.000015882 0.000086512 2 7 -0.000101850 -0.000069437 -0.000044684 3 6 0.000120010 0.000002570 0.000101868 4 6 0.000033296 -0.000009803 0.000012852 5 6 -0.000025560 -0.000034539 -0.000013714 6 8 0.000013297 0.000008756 0.000002036 7 8 0.000017311 0.000014024 0.000004157 8 6 -0.000004348 -0.000006117 -0.000001950 9 6 0.000005669 0.000000330 0.000002093 10 1 0.000000767 -0.000001454 -0.000000809 11 1 -0.000000627 -0.000000305 0.000000048 12 1 -0.000000777 0.000000323 -0.000000434 13 1 0.000001232 0.000001048 -0.000000841 14 1 0.000000986 -0.000000032 0.000000924 15 1 -0.000012090 0.000013573 0.000000516 16 1 0.000005936 0.000024407 -0.000042348 17 6 0.000018587 0.000070466 -0.000099120 18 1 -0.000005274 -0.000006959 0.000012986 19 1 0.000014067 0.000027012 -0.000015629 20 1 -0.000016538 -0.000012822 -0.000005175 21 1 -0.000014845 -0.000002786 -0.000024461 22 1 -0.000001247 -0.000005565 0.000039243 23 1 0.000010815 0.000003193 -0.000014070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120010 RMS 0.000034040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167854 RMS 0.000027481 Search for a saddle point. Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02341 0.00325 0.00415 0.00594 0.01039 Eigenvalues --- 0.01077 0.01646 0.01828 0.02074 0.02310 Eigenvalues --- 0.02969 0.05358 0.05596 0.05621 0.05831 Eigenvalues --- 0.06735 0.06888 0.07083 0.07269 0.07402 Eigenvalues --- 0.11352 0.13615 0.15355 0.15641 0.15977 Eigenvalues --- 0.15987 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16011 0.16166 0.16271 0.16703 0.18272 Eigenvalues --- 0.21103 0.21898 0.21958 0.24983 0.24998 Eigenvalues --- 0.25066 0.26258 0.31050 0.31949 0.33025 Eigenvalues --- 0.33535 0.33566 0.34550 0.34594 0.34636 Eigenvalues --- 0.34679 0.34750 0.34850 0.34910 0.34912 Eigenvalues --- 0.35003 0.35006 0.35206 0.35739 0.38728 Eigenvalues --- 0.54326 0.58927 1.00240 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 R5 1 0.51804 0.49482 0.48775 0.46453 -0.08739 A9 D24 D22 D3 D6 1 -0.05887 -0.05521 -0.05340 -0.04245 0.03747 RFO step: Lambda0=1.391488570D-07 Lambda=-5.37501895D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179644 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76266 -0.00008 0.00000 -0.00035 -0.00035 2.76231 R2 2.06388 0.00002 0.00000 0.00004 0.00004 2.06392 R3 2.06105 -0.00002 0.00000 -0.00004 -0.00004 2.06101 R4 2.08293 0.00001 0.00000 0.00005 0.00005 2.08298 R5 2.70648 0.00017 0.00000 0.00037 0.00037 2.70686 R6 2.76276 -0.00010 0.00000 -0.00041 -0.00041 2.76235 R7 2.51802 0.00003 0.00000 0.00004 0.00004 2.51807 R8 2.05527 -0.00000 0.00000 -0.00002 -0.00002 2.05525 R9 2.79556 0.00000 0.00000 0.00001 0.00001 2.79557 R10 2.04727 -0.00001 0.00000 -0.00002 -0.00002 2.04725 R11 2.28500 0.00001 0.00000 0.00001 0.00001 2.28501 R12 2.55671 0.00000 0.00000 -0.00000 -0.00000 2.55671 R13 2.73394 0.00000 0.00000 0.00001 0.00001 2.73395 R14 2.85913 0.00000 0.00000 0.00001 0.00001 2.85914 R15 2.06240 0.00000 0.00000 0.00001 0.00001 2.06240 R16 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R17 2.06420 0.00000 0.00000 0.00000 0.00000 2.06421 R18 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R19 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R20 2.08295 0.00000 0.00000 0.00002 0.00002 2.08297 R21 2.06103 -0.00002 0.00000 -0.00001 -0.00001 2.06102 R22 2.06389 0.00002 0.00000 0.00003 0.00003 2.06391 A1 1.90004 0.00004 0.00000 0.00019 0.00019 1.90023 A2 1.91531 -0.00006 0.00000 -0.00045 -0.00045 1.91486 A3 1.97948 0.00002 0.00000 0.00033 0.00033 1.97981 A4 1.88820 0.00001 0.00000 0.00002 0.00002 1.88822 A5 1.88871 -0.00001 0.00000 -0.00004 -0.00004 1.88867 A6 1.88995 0.00001 0.00000 -0.00005 -0.00005 1.88991 A7 1.97933 0.00002 0.00000 0.00025 0.00025 1.97957 A8 1.96386 -0.00005 0.00000 -0.00007 -0.00007 1.96379 A9 1.97939 0.00004 0.00000 0.00012 0.00012 1.97951 A10 2.18864 -0.00001 0.00000 -0.00017 -0.00017 2.18846 A11 2.02255 -0.00000 0.00000 0.00006 0.00006 2.02261 A12 2.07200 0.00001 0.00000 0.00012 0.00012 2.07211 A13 2.10944 0.00003 0.00000 0.00015 0.00015 2.10959 A14 2.13408 -0.00003 0.00000 -0.00020 -0.00020 2.13387 A15 2.03967 0.00000 0.00000 0.00006 0.00006 2.03972 A16 2.19969 -0.00000 0.00000 -0.00002 -0.00002 2.19967 A17 1.92874 0.00003 0.00000 0.00012 0.00012 1.92886 A18 2.15476 -0.00002 0.00000 -0.00010 -0.00010 2.15466 A19 2.02462 0.00001 0.00000 0.00004 0.00004 2.02466 A20 1.88009 0.00001 0.00000 0.00004 0.00004 1.88013 A21 1.89450 -0.00000 0.00000 -0.00002 -0.00002 1.89448 A22 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89450 A23 1.95675 -0.00000 0.00000 -0.00001 -0.00001 1.95674 A24 1.95675 -0.00000 0.00000 -0.00001 -0.00001 1.95674 A25 1.87964 0.00000 0.00000 -0.00000 -0.00000 1.87964 A26 1.91337 0.00000 0.00000 0.00002 0.00002 1.91339 A27 1.93857 -0.00000 0.00000 -0.00001 -0.00001 1.93856 A28 1.93858 -0.00000 0.00000 -0.00001 -0.00001 1.93857 A29 1.88963 -0.00000 0.00000 -0.00000 -0.00000 1.88963 A30 1.88963 -0.00000 0.00000 -0.00000 -0.00000 1.88963 A31 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89270 A32 1.97959 0.00003 0.00000 0.00021 0.00021 1.97979 A33 1.91520 -0.00005 0.00000 -0.00030 -0.00030 1.91490 A34 1.90004 0.00002 0.00000 0.00016 0.00016 1.90020 A35 1.88999 0.00001 0.00000 -0.00008 -0.00008 1.88991 A36 1.88866 -0.00001 0.00000 -0.00001 -0.00001 1.88865 A37 1.88821 0.00001 0.00000 0.00002 0.00002 1.88823 D1 -2.97098 0.00002 0.00000 -0.00119 -0.00119 -2.97218 D2 1.03622 -0.00001 0.00000 -0.00153 -0.00153 1.03469 D3 -0.90748 0.00001 0.00000 -0.00132 -0.00132 -0.90881 D4 3.09972 -0.00002 0.00000 -0.00166 -0.00166 3.09806 D5 1.20861 -0.00001 0.00000 -0.00149 -0.00149 1.20712 D6 -1.06737 -0.00003 0.00000 -0.00183 -0.00183 -1.06920 D7 -1.13594 -0.00000 0.00000 0.00198 0.00198 -1.13395 D8 2.00650 -0.00002 0.00000 0.00033 0.00033 2.00683 D9 1.13225 -0.00002 0.00000 0.00222 0.00222 1.13448 D10 -2.00850 -0.00004 0.00000 0.00057 0.00057 -2.00793 D11 1.06718 0.00002 0.00000 0.00297 0.00297 1.07015 D12 -3.09988 0.00001 0.00000 0.00280 0.00280 -3.09708 D13 -1.03642 0.00001 0.00000 0.00275 0.00275 -1.03368 D14 -1.20877 0.00001 0.00000 0.00258 0.00258 -1.20619 D15 0.90735 -0.00001 0.00000 0.00240 0.00240 0.90976 D16 2.97081 -0.00001 0.00000 0.00235 0.00235 2.97316 D17 -3.14102 -0.00001 0.00000 -0.00105 -0.00105 3.14112 D18 0.00039 -0.00001 0.00000 -0.00073 -0.00073 -0.00035 D19 -0.00029 0.00001 0.00000 0.00065 0.00065 0.00036 D20 3.14111 0.00001 0.00000 0.00096 0.00096 -3.14111 D21 -0.00000 -0.00000 0.00000 0.00013 0.00013 0.00013 D22 3.14148 0.00001 0.00000 0.00029 0.00029 -3.14142 D23 -3.14141 -0.00001 0.00000 -0.00017 -0.00017 -3.14158 D24 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D25 3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14159 D26 -0.00012 0.00001 0.00000 0.00017 0.00017 0.00005 D27 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D28 -1.01920 0.00000 0.00000 -0.00001 -0.00001 -1.01921 D29 1.01919 -0.00000 0.00000 -0.00002 -0.00002 1.01916 D30 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14157 D31 -1.05401 0.00000 0.00000 -0.00001 -0.00001 -1.05402 D32 1.05407 -0.00000 0.00000 -0.00002 -0.00002 1.05405 D33 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D34 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 D35 -1.02914 -0.00000 0.00000 -0.00001 -0.00001 -1.02915 D36 -1.05836 0.00000 0.00000 0.00001 0.00001 -1.05835 D37 1.02919 0.00000 0.00000 0.00002 0.00002 1.02921 D38 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007659 0.001800 NO RMS Displacement 0.001796 0.001200 NO Predicted change in Energy=-1.991768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007557 0.016511 0.022297 2 7 0 0.126958 -0.115311 1.471866 3 6 0 1.486890 -0.097985 1.921392 4 6 0 2.405688 -1.020002 1.636330 5 6 0 3.786010 -0.901921 2.155230 6 8 0 4.209511 -0.010256 2.853574 7 8 0 4.539651 -1.945935 1.739846 8 6 0 5.917345 -1.949136 2.181456 9 6 0 6.579668 -3.185978 1.615154 10 1 0 7.624922 -3.219558 1.930592 11 1 0 6.086026 -4.092656 1.969604 12 1 0 6.551546 -3.181505 0.524021 13 1 0 6.395350 -1.031558 1.834084 14 1 0 5.932130 -1.938290 3.272680 15 1 0 2.186210 -1.884214 1.020997 16 1 0 1.770248 0.747060 2.544661 17 6 0 -0.647422 -1.233920 2.006495 18 1 0 -0.337439 -2.212862 1.605788 19 1 0 -0.550807 -1.262581 3.092472 20 1 0 -1.701103 -1.083093 1.761848 21 1 0 -1.061065 0.168449 -0.222419 22 1 0 0.550848 0.888097 -0.321240 23 1 0 0.351484 -0.865209 -0.533267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461753 0.000000 3 C 2.419307 1.432406 0.000000 4 C 3.082728 2.457259 1.332503 0.000000 5 C 4.447929 3.804523 2.446823 1.479354 0.000000 6 O 5.079420 4.311309 2.879118 2.398968 1.209175 7 O 5.241972 4.784857 3.573126 2.328490 1.352954 8 C 6.605316 6.115146 4.808672 3.673172 2.374856 9 C 7.495642 7.147516 5.963712 4.702553 3.648716 10 H 8.506966 8.128114 6.886199 5.671423 4.489895 11 H 7.603223 7.181747 6.091943 4.805950 3.937680 12 H 7.314428 7.181593 6.091919 4.805982 3.937707 13 H 6.736337 6.345348 4.997215 3.994577 2.632223 14 H 7.047419 6.345565 4.997285 3.994582 2.632221 15 H 3.069653 2.751875 2.119050 1.083360 2.193341 16 H 3.171217 2.143590 1.087593 2.085991 2.633266 17 C 2.431059 1.461772 2.419272 3.082898 4.448332 18 H 2.754336 2.152514 2.810780 2.991419 4.361568 19 H 3.370040 2.098084 2.622960 3.304550 4.451570 20 H 2.665196 2.088660 3.340537 4.109193 5.504178 21 H 1.092177 2.088665 3.340507 4.109226 5.503911 22 H 1.090640 2.098032 2.622581 3.303536 4.450093 23 H 1.102266 2.152514 2.811251 2.991800 4.361804 6 7 8 9 10 6 O 0.000000 7 O 2.257484 0.000000 8 C 2.669775 1.446745 0.000000 9 C 4.151691 2.390590 1.512993 0.000000 10 H 4.776667 3.343261 2.143064 1.092330 0.000000 11 H 4.579159 2.655649 2.160558 1.091504 1.769753 12 H 4.579167 2.655670 2.160563 1.091504 1.769753 13 H 2.619220 2.070890 1.091377 2.173345 2.511673 14 H 2.619233 2.070902 1.091378 2.173344 2.511652 15 H 3.311164 2.461552 3.907973 4.620615 5.673631 16 H 2.572733 3.945826 4.959819 6.281981 7.098475 17 C 5.079831 5.242499 6.605930 7.496299 8.507655 18 H 5.204151 4.886228 6.286753 6.985227 8.032318 19 H 4.928084 5.311245 6.567975 7.531639 8.486593 20 H 6.105587 6.300158 7.678988 8.544870 9.569101 21 H 6.105132 6.299931 7.678606 8.544569 9.568721 22 H 4.926692 5.309459 6.566024 7.529566 8.484462 23 H 5.204422 4.886283 6.286767 6.985124 8.032214 11 12 13 14 15 11 H 0.000000 12 H 1.771049 0.000000 13 H 3.079669 2.522485 0.000000 14 H 2.522495 3.079673 1.762468 0.000000 15 H 4.581008 4.581059 4.370926 4.370917 0.000000 16 H 6.509952 6.509794 5.005994 5.006233 3.068906 17 C 7.315261 7.603680 7.047788 6.737199 3.069782 18 H 6.702752 7.040355 6.839447 6.493181 2.611282 19 H 7.301897 7.792472 7.063003 6.520546 3.488366 20 H 8.351048 8.604752 8.096939 7.828168 4.037556 21 H 8.604818 8.350522 7.827347 8.096841 4.037859 22 H 7.790638 7.299623 6.518335 7.061367 3.487365 23 H 7.040295 6.702526 6.493100 6.839616 2.611576 16 17 18 19 20 16 H 0.000000 17 C 3.171598 0.000000 18 H 3.752994 1.102263 0.000000 19 H 3.118662 1.090642 1.777298 0.000000 20 H 4.001567 1.092175 1.777727 1.768037 0.000000 21 H 4.000982 2.665670 3.088141 3.646465 2.431732 22 H 3.117726 3.370038 3.757450 4.182402 3.646386 23 H 3.753125 2.753934 2.620369 3.757394 3.086768 21 22 23 21 H 0.000000 22 H 1.768028 0.000000 23 H 1.777743 1.777296 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.238240 -0.562533 1.215588 2 7 0 2.895128 0.173527 0.000182 3 6 0 1.554879 0.679017 -0.000099 4 6 0 0.449480 -0.065065 -0.000372 5 6 0 -0.889259 0.564431 -0.000047 6 8 0 -1.116831 1.751998 0.000347 7 8 0 -1.857544 -0.380507 -0.000192 8 6 0 -3.219657 0.107059 0.000094 9 6 0 -4.138992 -1.094594 -0.000149 10 1 0 -5.179097 -0.760878 0.000039 11 1 0 -3.977862 -1.711792 -0.885860 12 1 0 -3.977698 -1.712286 0.885189 13 1 0 -3.363641 0.734314 0.881527 14 1 0 -3.363846 0.734827 -0.880941 15 1 0 0.481314 -1.147957 -0.000723 16 1 0 1.455882 1.762095 0.000712 17 6 0 3.238926 -0.561843 -1.215471 18 1 0 2.708758 -1.523520 -1.310777 19 1 0 3.006230 0.045395 -2.091036 20 1 0 4.312512 -0.762487 -1.215302 21 1 0 4.311994 -0.762290 1.216430 22 1 0 3.004109 0.043844 2.091364 23 1 0 2.708747 -1.524714 1.309592 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2647621 0.4937581 0.4720467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4173336071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001200 0.000071 0.000001 Ang= -0.14 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) = -479.899106611 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019433 0.000021816 -0.000009767 2 7 -0.000041874 -0.000044341 0.000005770 3 6 0.000071088 0.000035345 -0.000044577 4 6 0.000001587 0.000000486 0.000015931 5 6 0.000006236 -0.000012074 -0.000003887 6 8 -0.000006439 0.000010639 0.000006176 7 8 -0.000009400 -0.000004896 -0.000001972 8 6 -0.000001352 0.000003699 -0.000001505 9 6 -0.000002878 0.000000133 -0.000000318 10 1 -0.000000952 0.000001243 0.000000346 11 1 -0.000000083 -0.000000489 -0.000000417 12 1 -0.000000414 -0.000000243 -0.000000192 13 1 0.000000991 -0.000000385 0.000000995 14 1 -0.000000609 0.000000241 -0.000000571 15 1 -0.000004588 -0.000000597 0.000003617 16 1 -0.000020440 -0.000010782 0.000018035 17 6 0.000003455 0.000004991 0.000019108 18 1 -0.000007797 0.000000320 -0.000003520 19 1 -0.000003634 -0.000011243 0.000008976 20 1 -0.000000400 0.000000737 0.000006074 21 1 0.000001072 0.000000290 -0.000000252 22 1 0.000000914 0.000004070 -0.000016998 23 1 -0.000003914 0.000001037 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071088 RMS 0.000015104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028988 RMS 0.000008899 Search for a saddle point. Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02298 0.00359 0.00410 0.00594 0.01034 Eigenvalues --- 0.01077 0.01649 0.01986 0.02115 0.02311 Eigenvalues --- 0.02969 0.05358 0.05596 0.05621 0.05831 Eigenvalues --- 0.06735 0.06889 0.07086 0.07270 0.07410 Eigenvalues --- 0.11353 0.13615 0.15220 0.15622 0.15976 Eigenvalues --- 0.15988 0.15999 0.16000 0.16001 0.16006 Eigenvalues --- 0.16016 0.16165 0.16264 0.16710 0.18523 Eigenvalues --- 0.21072 0.21883 0.21963 0.24971 0.24999 Eigenvalues --- 0.25080 0.26146 0.31050 0.31962 0.33158 Eigenvalues --- 0.33532 0.33598 0.34550 0.34594 0.34636 Eigenvalues --- 0.34679 0.34748 0.34897 0.34910 0.34920 Eigenvalues --- 0.35003 0.35007 0.35207 0.35742 0.38731 Eigenvalues --- 0.54324 0.58949 1.00240 Eigenvectors required to have negative eigenvalues: D8 D10 D7 D9 R5 1 0.51847 0.51056 0.47204 0.46413 -0.08356 D22 D24 A9 A7 D3 1 -0.05945 -0.05694 -0.05301 0.03571 -0.03515 RFO step: Lambda0=2.791451740D-10 Lambda=-1.11357784D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055169 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76231 0.00003 0.00000 0.00005 0.00005 2.76236 R2 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R3 2.06101 0.00001 0.00000 0.00002 0.00002 2.06103 R4 2.08298 -0.00000 0.00000 -0.00001 -0.00001 2.08297 R5 2.70686 0.00003 0.00000 0.00004 0.00004 2.70690 R6 2.76235 0.00002 0.00000 0.00005 0.00005 2.76240 R7 2.51807 -0.00002 0.00000 -0.00002 -0.00002 2.51805 R8 2.05525 -0.00000 0.00000 -0.00000 -0.00000 2.05525 R9 2.79557 -0.00001 0.00000 -0.00003 -0.00003 2.79555 R10 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R11 2.28501 0.00001 0.00000 0.00001 0.00001 2.28502 R12 2.55671 -0.00001 0.00000 -0.00001 -0.00001 2.55671 R13 2.73395 -0.00001 0.00000 -0.00001 -0.00001 2.73394 R14 2.85914 -0.00000 0.00000 -0.00001 -0.00001 2.85914 R15 2.06240 -0.00000 0.00000 -0.00000 -0.00000 2.06240 R16 2.06240 -0.00000 0.00000 -0.00000 -0.00000 2.06240 R17 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R18 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R19 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R20 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 R21 2.06102 0.00001 0.00000 0.00001 0.00001 2.06103 R22 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 A1 1.90023 -0.00000 0.00000 -0.00003 -0.00003 1.90020 A2 1.91486 0.00002 0.00000 0.00012 0.00012 1.91497 A3 1.97981 -0.00000 0.00000 -0.00003 -0.00003 1.97978 A4 1.88822 -0.00001 0.00000 -0.00002 -0.00002 1.88820 A5 1.88867 -0.00000 0.00000 -0.00002 -0.00002 1.88864 A6 1.88991 -0.00001 0.00000 -0.00001 -0.00001 1.88989 A7 1.97957 -0.00001 0.00000 0.00003 0.00003 1.97961 A8 1.96379 0.00002 0.00000 0.00019 0.00019 1.96397 A9 1.97951 -0.00000 0.00000 0.00013 0.00013 1.97964 A10 2.18846 0.00000 0.00000 0.00002 0.00002 2.18848 A11 2.02261 -0.00002 0.00000 -0.00007 -0.00007 2.02254 A12 2.07211 0.00001 0.00000 0.00005 0.00005 2.07216 A13 2.10959 0.00000 0.00000 -0.00001 -0.00001 2.10958 A14 2.13387 -0.00000 0.00000 -0.00001 -0.00001 2.13387 A15 2.03972 0.00000 0.00000 0.00001 0.00001 2.03974 A16 2.19967 -0.00001 0.00000 -0.00001 -0.00001 2.19965 A17 1.92886 -0.00001 0.00000 -0.00004 -0.00004 1.92882 A18 2.15466 0.00002 0.00000 0.00005 0.00005 2.15471 A19 2.02466 -0.00001 0.00000 -0.00002 -0.00002 2.02464 A20 1.88013 -0.00000 0.00000 -0.00002 -0.00002 1.88011 A21 1.89448 0.00000 0.00000 0.00002 0.00002 1.89450 A22 1.89450 0.00000 0.00000 -0.00000 -0.00000 1.89450 A23 1.95674 0.00000 0.00000 0.00000 0.00000 1.95675 A24 1.95674 0.00000 0.00000 0.00000 0.00000 1.95674 A25 1.87964 -0.00000 0.00000 -0.00000 -0.00000 1.87963 A26 1.91339 -0.00000 0.00000 -0.00001 -0.00001 1.91338 A27 1.93856 0.00000 0.00000 0.00000 0.00000 1.93857 A28 1.93857 0.00000 0.00000 -0.00000 -0.00000 1.93857 A29 1.88963 0.00000 0.00000 0.00000 0.00000 1.88963 A30 1.88963 0.00000 0.00000 0.00000 0.00000 1.88963 A31 1.89270 -0.00000 0.00000 -0.00000 -0.00000 1.89270 A32 1.97979 0.00000 0.00000 -0.00001 -0.00001 1.97978 A33 1.91490 0.00002 0.00000 0.00007 0.00007 1.91497 A34 1.90020 -0.00000 0.00000 0.00000 0.00000 1.90020 A35 1.88991 -0.00001 0.00000 -0.00001 -0.00001 1.88990 A36 1.88865 -0.00000 0.00000 -0.00002 -0.00002 1.88863 A37 1.88823 -0.00001 0.00000 -0.00003 -0.00003 1.88820 D1 -2.97218 0.00000 0.00000 0.00033 0.00033 -2.97185 D2 1.03469 -0.00001 0.00000 -0.00006 -0.00006 1.03463 D3 -0.90881 0.00000 0.00000 0.00035 0.00035 -0.90846 D4 3.09806 -0.00000 0.00000 -0.00003 -0.00003 3.09803 D5 1.20712 0.00001 0.00000 0.00040 0.00040 1.20752 D6 -1.06920 0.00000 0.00000 0.00001 0.00001 -1.06919 D7 -1.13395 -0.00002 0.00000 -0.00069 -0.00069 -1.13464 D8 2.00683 0.00000 0.00000 0.00031 0.00031 2.00714 D9 1.13448 -0.00000 0.00000 -0.00027 -0.00027 1.13421 D10 -2.00793 0.00002 0.00000 0.00073 0.00073 -2.00720 D11 1.07015 -0.00001 0.00000 -0.00070 -0.00070 1.06946 D12 -3.09708 -0.00000 0.00000 -0.00067 -0.00067 -3.09775 D13 -1.03368 -0.00000 0.00000 -0.00067 -0.00067 -1.03435 D14 -1.20619 -0.00001 0.00000 -0.00104 -0.00104 -1.20723 D15 0.90976 -0.00000 0.00000 -0.00100 -0.00100 0.90875 D16 2.97316 -0.00000 0.00000 -0.00100 -0.00100 2.97215 D17 3.14112 0.00002 0.00000 0.00061 0.00061 -3.14146 D18 -0.00035 0.00001 0.00000 0.00045 0.00045 0.00010 D19 0.00036 -0.00001 0.00000 -0.00041 -0.00041 -0.00005 D20 -3.14111 -0.00001 0.00000 -0.00057 -0.00057 3.14151 D21 0.00013 -0.00000 0.00000 -0.00010 -0.00010 0.00003 D22 -3.14142 -0.00000 0.00000 -0.00013 -0.00013 -3.14155 D23 -3.14158 0.00000 0.00000 0.00005 0.00005 -3.14153 D24 0.00006 0.00000 0.00000 0.00002 0.00002 0.00007 D25 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D26 0.00005 -0.00000 0.00000 -0.00005 -0.00005 -0.00000 D27 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 D28 -1.01921 -0.00000 0.00000 -0.00000 -0.00000 -1.01921 D29 1.01916 0.00000 0.00000 0.00000 0.00000 1.01917 D30 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 -1.05402 0.00000 0.00000 -0.00000 -0.00000 -1.05402 D32 1.05405 0.00000 0.00000 -0.00000 -0.00000 1.05405 D33 1.05840 -0.00000 0.00000 -0.00002 -0.00002 1.05839 D34 -3.13723 -0.00000 0.00000 -0.00001 -0.00001 -3.13724 D35 -1.02915 0.00000 0.00000 -0.00001 -0.00001 -1.02917 D36 -1.05835 -0.00000 0.00000 -0.00002 -0.00002 -1.05836 D37 1.02921 -0.00000 0.00000 -0.00002 -0.00002 1.02919 D38 3.13728 -0.00000 0.00000 -0.00002 -0.00002 3.13726 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002364 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-5.553948D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007993 0.016755 0.022200 2 7 0 0.127017 -0.115477 1.471713 3 6 0 1.487088 -0.097857 1.920876 4 6 0 2.405914 -1.019855 1.635895 5 6 0 3.786137 -0.901819 2.155026 6 8 0 4.209538 -0.010148 2.853430 7 8 0 4.539757 -1.945907 1.739801 8 6 0 5.917378 -1.949169 2.181614 9 6 0 6.579684 -3.186089 1.615472 10 1 0 7.624890 -3.219720 1.931059 11 1 0 6.085928 -4.092714 1.969902 12 1 0 6.551712 -3.181674 0.524335 13 1 0 6.395506 -1.031645 1.834271 14 1 0 5.931998 -1.938268 3.272839 15 1 0 2.186484 -1.884089 1.020576 16 1 0 1.770200 0.746955 2.544573 17 6 0 -0.647171 -1.234147 2.006563 18 1 0 -0.337865 -2.212973 1.605056 19 1 0 -0.549556 -1.263417 3.092440 20 1 0 -1.701048 -1.082909 1.763010 21 1 0 -1.061592 0.168760 -0.222083 22 1 0 0.550286 0.888406 -0.321406 23 1 0 0.350798 -0.864849 -0.533700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461780 0.000000 3 C 2.419375 1.432429 0.000000 4 C 3.083102 2.457281 1.332492 0.000000 5 C 4.448387 3.804525 2.446795 1.479339 0.000000 6 O 5.079779 4.311289 2.879077 2.398949 1.209178 7 O 5.242540 4.784833 3.573075 2.328445 1.352951 8 C 6.605903 6.115119 4.808619 3.673121 2.374835 9 C 7.496280 7.147464 5.963638 4.702483 3.648687 10 H 8.507610 8.128064 6.886127 5.671353 4.489861 11 H 7.603759 7.181590 6.091848 4.805885 3.937654 12 H 7.315178 7.181630 6.091853 4.805900 3.937677 13 H 6.737027 6.345452 4.997202 3.994538 2.632213 14 H 7.047855 6.345426 4.997213 3.994538 2.632195 15 H 3.070129 2.751894 2.119037 1.083360 2.193336 16 H 3.171361 2.143565 1.087592 2.086011 2.633287 17 C 2.431255 1.461798 2.419412 3.082960 4.448224 18 H 2.754257 2.152529 2.811389 2.992124 4.362223 19 H 3.370238 2.098159 2.622787 3.303884 4.450588 20 H 2.665730 2.088684 3.340578 4.109413 5.504150 21 H 1.092176 2.088666 3.340528 4.109560 5.504295 22 H 1.090649 2.098145 2.622621 3.303913 4.450657 23 H 1.102262 2.152514 2.811472 2.992435 4.362587 6 7 8 9 10 6 O 0.000000 7 O 2.257516 0.000000 8 C 2.669804 1.446738 0.000000 9 C 4.151714 2.390567 1.512990 0.000000 10 H 4.776688 3.343236 2.143052 1.092329 0.000000 11 H 4.579170 2.655630 2.160559 1.091504 1.769754 12 H 4.579196 2.655643 2.160561 1.091504 1.769755 13 H 2.619274 2.070894 1.091377 2.173344 2.511658 14 H 2.619240 2.070893 1.091377 2.173343 2.511648 15 H 3.311156 2.461504 3.907917 4.620531 5.673549 16 H 2.572735 3.945834 4.959830 6.281974 7.098472 17 C 5.079663 5.242326 6.605695 7.496029 8.507361 18 H 5.204781 4.886786 6.287295 6.985667 8.032764 19 H 4.927147 5.310040 6.566665 7.530216 8.485134 20 H 6.105314 6.300234 7.678936 8.544920 9.569082 21 H 6.105374 6.300469 7.679154 8.545216 9.569367 22 H 4.927180 5.310158 6.566781 7.530381 8.485300 23 H 5.205097 4.887214 6.287725 6.986137 8.033235 11 12 13 14 15 11 H 0.000000 12 H 1.771048 0.000000 13 H 3.079671 2.522490 0.000000 14 H 2.522494 3.079672 1.762465 0.000000 15 H 4.580929 4.580961 4.370884 4.370869 0.000000 16 H 6.509850 6.509865 5.006136 5.006131 3.068917 17 C 7.314873 7.603537 7.047693 6.736817 3.069885 18 H 6.703108 7.040782 6.840055 6.493700 2.611919 19 H 7.300319 7.791205 7.061911 6.519088 3.487659 20 H 8.350972 8.605067 8.097030 7.827810 4.038069 21 H 8.605347 8.351344 7.828018 8.097181 4.038364 22 H 7.791340 7.300544 6.519212 7.061975 3.487805 23 H 7.041225 6.703615 6.494120 6.840449 2.612348 16 17 18 19 20 16 H 0.000000 17 C 3.171419 0.000000 18 H 3.753372 1.102261 0.000000 19 H 3.118176 1.090648 1.777296 0.000000 20 H 4.001101 1.092176 1.777712 1.768022 0.000000 21 H 4.000967 2.665850 3.087858 3.646830 2.432318 22 H 3.118017 3.370248 3.757474 4.182623 3.646831 23 H 3.753449 2.754135 2.620299 3.757443 3.087474 21 22 23 21 H 0.000000 22 H 1.768023 0.000000 23 H 1.777723 1.777292 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.238843 -0.561854 1.215661 2 7 0 2.895067 0.173411 -0.000071 3 6 0 1.554802 0.678924 -0.000008 4 6 0 0.449390 -0.065119 0.000042 5 6 0 -0.889312 0.564420 -0.000064 6 8 0 -1.116824 1.752002 -0.000230 7 8 0 -1.857594 -0.380517 0.000067 8 6 0 -3.219692 0.107070 0.000005 9 6 0 -4.139024 -1.094582 0.000141 10 1 0 -5.179125 -0.760856 0.000084 11 1 0 -3.977801 -1.712137 -0.885305 12 1 0 -3.977827 -1.711920 0.885743 13 1 0 -3.363780 0.734687 0.881163 14 1 0 -3.363772 0.734479 -0.881302 15 1 0 0.481198 -1.148012 0.000134 16 1 0 1.455892 1.762009 -0.000182 17 6 0 3.238589 -0.562353 -1.215594 18 1 0 2.709214 -1.524559 -1.309933 19 1 0 3.004718 0.044138 -2.091372 20 1 0 4.312352 -0.762056 -1.216131 21 1 0 4.312654 -0.761300 1.216187 22 1 0 3.004891 0.044878 2.091251 23 1 0 2.709690 -1.524148 1.310366 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2647076 0.4937396 0.4720356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4115861852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000184 -0.000022 -0.000005 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) = -479.899106665 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002340 0.000001434 0.000012779 2 7 -0.000015690 -0.000009902 -0.000008187 3 6 0.000011654 -0.000008080 0.000020087 4 6 -0.000000218 0.000002474 0.000002108 5 6 0.000001643 -0.000005783 -0.000008372 6 8 0.000000296 0.000001183 0.000001733 7 8 -0.000002259 0.000004006 0.000002128 8 6 0.000000118 -0.000000931 0.000000331 9 6 0.000000396 -0.000000061 0.000000176 10 1 0.000000224 -0.000000226 -0.000000166 11 1 -0.000000080 -0.000000047 -0.000000032 12 1 -0.000000163 -0.000000022 -0.000000190 13 1 0.000000122 -0.000000097 -0.000000048 14 1 0.000000360 -0.000000061 0.000000028 15 1 -0.000004203 0.000001635 -0.000000764 16 1 -0.000005267 0.000003901 -0.000007928 17 6 0.000015807 0.000014537 -0.000006244 18 1 -0.000002534 -0.000002849 -0.000001136 19 1 0.000000797 -0.000001312 0.000000956 20 1 -0.000001404 0.000000808 0.000000829 21 1 -0.000001289 0.000000080 -0.000003688 22 1 0.000000120 0.000000431 -0.000001316 23 1 -0.000000767 -0.000001119 -0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020087 RMS 0.000005401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017105 RMS 0.000002994 Search for a saddle point. Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02212 0.00235 0.00411 0.00593 0.01027 Eigenvalues --- 0.01077 0.01616 0.02041 0.02304 0.02470 Eigenvalues --- 0.02977 0.05359 0.05595 0.05622 0.05831 Eigenvalues --- 0.06738 0.06890 0.07081 0.07271 0.07413 Eigenvalues --- 0.11354 0.13615 0.15056 0.15593 0.15942 Eigenvalues --- 0.15987 0.15999 0.16000 0.16000 0.16007 Eigenvalues --- 0.16019 0.16062 0.16238 0.16734 0.18578 Eigenvalues --- 0.21094 0.21873 0.21965 0.24962 0.24998 Eigenvalues --- 0.25084 0.26227 0.31051 0.31953 0.33275 Eigenvalues --- 0.33531 0.33663 0.34550 0.34594 0.34635 Eigenvalues --- 0.34679 0.34746 0.34908 0.34910 0.34972 Eigenvalues --- 0.35003 0.35011 0.35218 0.35745 0.38734 Eigenvalues --- 0.54321 0.58961 1.00240 Eigenvectors required to have negative eigenvalues: D8 D10 D7 D9 R5 1 0.51310 0.49915 0.48319 0.46923 -0.07707 D22 D24 A9 D3 A12 1 -0.06144 -0.06093 -0.05785 -0.03855 0.03659 RFO step: Lambda0=3.404051208D-10 Lambda=-1.55546618D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027964 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76236 -0.00000 0.00000 -0.00003 -0.00003 2.76233 R2 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R3 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R4 2.08297 0.00000 0.00000 0.00001 0.00001 2.08299 R5 2.70690 0.00001 0.00000 -0.00001 -0.00001 2.70689 R6 2.76240 -0.00002 0.00000 -0.00007 -0.00007 2.76233 R7 2.51805 -0.00000 0.00000 -0.00001 -0.00001 2.51804 R8 2.05525 -0.00000 0.00000 -0.00001 -0.00001 2.05524 R9 2.79555 -0.00000 0.00000 -0.00000 -0.00000 2.79554 R10 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R11 2.28502 0.00000 0.00000 0.00000 0.00000 2.28502 R12 2.55671 -0.00000 0.00000 -0.00001 -0.00001 2.55670 R13 2.73394 0.00000 0.00000 0.00000 0.00000 2.73394 R14 2.85914 0.00000 0.00000 0.00000 0.00000 2.85914 R15 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R16 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R17 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R18 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R19 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R20 2.08297 0.00000 0.00000 0.00002 0.00002 2.08299 R21 2.06103 0.00000 0.00000 -0.00000 -0.00000 2.06102 R22 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 A1 1.90020 0.00000 0.00000 0.00003 0.00003 1.90022 A2 1.91497 0.00000 0.00000 0.00003 0.00003 1.91500 A3 1.97978 0.00000 0.00000 0.00000 0.00000 1.97978 A4 1.88820 -0.00000 0.00000 -0.00001 -0.00001 1.88819 A5 1.88864 -0.00000 0.00000 -0.00004 -0.00004 1.88860 A6 1.88989 -0.00000 0.00000 -0.00001 -0.00001 1.88989 A7 1.97961 0.00000 0.00000 0.00005 0.00005 1.97965 A8 1.96397 0.00000 0.00000 0.00002 0.00002 1.96400 A9 1.97964 -0.00000 0.00000 -0.00001 -0.00001 1.97962 A10 2.18848 -0.00001 0.00000 -0.00005 -0.00005 2.18843 A11 2.02254 -0.00000 0.00000 -0.00002 -0.00002 2.02252 A12 2.07216 0.00001 0.00000 0.00008 0.00008 2.07224 A13 2.10958 0.00001 0.00000 0.00003 0.00003 2.10961 A14 2.13387 -0.00001 0.00000 -0.00005 -0.00005 2.13381 A15 2.03974 0.00000 0.00000 0.00002 0.00002 2.03976 A16 2.19965 -0.00000 0.00000 -0.00001 -0.00001 2.19964 A17 1.92882 0.00000 0.00000 0.00001 0.00001 1.92884 A18 2.15471 -0.00000 0.00000 -0.00001 -0.00001 2.15470 A19 2.02464 0.00000 0.00000 0.00000 0.00000 2.02464 A20 1.88011 0.00000 0.00000 0.00000 0.00000 1.88011 A21 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A22 1.89450 0.00000 0.00000 0.00001 0.00001 1.89450 A23 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95674 A24 1.95674 -0.00000 0.00000 -0.00000 -0.00000 1.95674 A25 1.87963 0.00000 0.00000 -0.00000 -0.00000 1.87963 A26 1.91338 0.00000 0.00000 0.00000 0.00000 1.91339 A27 1.93857 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A28 1.93857 -0.00000 0.00000 -0.00000 -0.00000 1.93857 A29 1.88963 -0.00000 0.00000 0.00000 0.00000 1.88963 A30 1.88963 -0.00000 0.00000 0.00000 0.00000 1.88963 A31 1.89270 0.00000 0.00000 -0.00000 -0.00000 1.89270 A32 1.97978 0.00000 0.00000 0.00000 0.00000 1.97979 A33 1.91497 0.00000 0.00000 0.00002 0.00002 1.91499 A34 1.90020 -0.00000 0.00000 0.00001 0.00001 1.90021 A35 1.88990 -0.00000 0.00000 -0.00001 -0.00001 1.88989 A36 1.88863 -0.00000 0.00000 -0.00001 -0.00001 1.88861 A37 1.88820 -0.00000 0.00000 -0.00001 -0.00001 1.88820 D1 -2.97185 -0.00000 0.00000 0.00010 0.00010 -2.97176 D2 1.03463 0.00000 0.00000 0.00005 0.00005 1.03468 D3 -0.90846 -0.00000 0.00000 0.00011 0.00011 -0.90834 D4 3.09803 0.00000 0.00000 0.00006 0.00006 3.09809 D5 1.20752 -0.00000 0.00000 0.00013 0.00013 1.20764 D6 -1.06919 0.00000 0.00000 0.00008 0.00008 -1.06911 D7 -1.13464 0.00000 0.00000 0.00022 0.00022 -1.13442 D8 2.00714 -0.00001 0.00000 -0.00012 -0.00012 2.00701 D9 1.13421 0.00000 0.00000 0.00028 0.00028 1.13449 D10 -2.00720 -0.00000 0.00000 -0.00006 -0.00006 -2.00726 D11 1.06946 -0.00000 0.00000 -0.00078 -0.00078 1.06867 D12 -3.09775 -0.00000 0.00000 -0.00079 -0.00079 -3.09853 D13 -1.03435 -0.00000 0.00000 -0.00078 -0.00078 -1.03512 D14 -1.20723 -0.00000 0.00000 -0.00086 -0.00086 -1.20809 D15 0.90875 -0.00000 0.00000 -0.00086 -0.00086 0.90789 D16 2.97215 -0.00000 0.00000 -0.00085 -0.00085 2.97130 D17 -3.14146 -0.00000 0.00000 -0.00024 -0.00024 3.14148 D18 0.00010 -0.00000 0.00000 -0.00018 -0.00018 -0.00007 D19 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D20 3.14151 0.00000 0.00000 0.00017 0.00017 -3.14151 D21 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D22 -3.14155 -0.00000 0.00000 -0.00002 -0.00002 -3.14157 D23 -3.14153 -0.00000 0.00000 -0.00006 -0.00006 -3.14159 D24 0.00007 -0.00000 0.00000 -0.00009 -0.00009 -0.00001 D25 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D26 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 D27 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -1.01921 0.00000 0.00000 0.00001 0.00001 -1.01920 D29 1.01917 -0.00000 0.00000 0.00000 0.00000 1.01917 D30 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D31 -1.05402 -0.00000 0.00000 -0.00001 -0.00001 -1.05404 D32 1.05405 -0.00000 0.00000 -0.00001 -0.00001 1.05404 D33 1.05839 -0.00000 0.00000 -0.00001 -0.00001 1.05838 D34 -3.13724 -0.00000 0.00000 -0.00001 -0.00001 -3.13725 D35 -1.02917 -0.00000 0.00000 -0.00001 -0.00001 -1.02918 D36 -1.05836 0.00000 0.00000 -0.00000 -0.00000 -1.05837 D37 1.02919 0.00000 0.00000 -0.00000 -0.00000 1.02919 D38 3.13726 0.00000 0.00000 -0.00001 -0.00001 3.13726 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-7.607133D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,23) 1.1023 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4324 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4618 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3325 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0876 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4793 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0834 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2092 -DE/DX = 0.0 ! ! R12 R(5,7) 1.353 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4467 -DE/DX = 0.0 ! ! R14 R(8,9) 1.513 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0914 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0914 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0915 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1023 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0906 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,21) 108.8733 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.7199 -DE/DX = 0.0 ! ! A3 A(2,1,23) 113.4332 -DE/DX = 0.0 ! ! A4 A(21,1,22) 108.186 -DE/DX = 0.0 ! ! A5 A(21,1,23) 108.2113 -DE/DX = 0.0 ! ! A6 A(22,1,23) 108.2829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4231 -DE/DX = 0.0 ! ! A8 A(1,2,17) 112.5274 -DE/DX = 0.0 ! ! A9 A(3,2,17) 113.4247 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.3907 -DE/DX = 0.0 ! ! A11 A(2,3,16) 115.8831 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.7262 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8701 -DE/DX = 0.0 ! ! A14 A(3,4,15) 122.2617 -DE/DX = 0.0 ! ! A15 A(5,4,15) 116.8682 -DE/DX = 0.0 ! ! A16 A(4,5,6) 126.0308 -DE/DX = 0.0 ! ! A17 A(4,5,7) 110.5133 -DE/DX = 0.0 ! ! A18 A(6,5,7) 123.4558 -DE/DX = 0.0 ! ! A19 A(5,7,8) 116.0034 -DE/DX = 0.0 ! ! A20 A(7,8,9) 107.7224 -DE/DX = 0.0 ! ! A21 A(7,8,13) 108.5467 -DE/DX = 0.0 ! ! A22 A(7,8,14) 108.5466 -DE/DX = 0.0 ! ! A23 A(9,8,13) 112.1133 -DE/DX = 0.0 ! ! A24 A(9,8,14) 112.1132 -DE/DX = 0.0 ! ! A25 A(13,8,14) 107.6951 -DE/DX = 0.0 ! ! A26 A(8,9,10) 109.6288 -DE/DX = 0.0 ! ! A27 A(8,9,11) 111.0716 -DE/DX = 0.0 ! ! A28 A(8,9,12) 111.0718 -DE/DX = 0.0 ! ! A29 A(10,9,11) 108.2679 -DE/DX = 0.0 ! ! A30 A(10,9,12) 108.2679 -DE/DX = 0.0 ! ! A31 A(11,9,12) 108.4438 -DE/DX = 0.0 ! ! A32 A(2,17,18) 113.4333 -DE/DX = 0.0 ! ! A33 A(2,17,19) 109.7198 -DE/DX = 0.0 ! ! A34 A(2,17,20) 108.8735 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.2834 -DE/DX = 0.0 ! ! A36 A(18,17,20) 108.2105 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.186 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -170.2746 -DE/DX = 0.0 ! ! D2 D(21,1,2,17) 59.28 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -52.0506 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 177.504 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 69.1856 -DE/DX = 0.0 ! ! D6 D(23,1,2,17) -61.2598 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -65.01 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 115.0005 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 64.9855 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) -115.004 -DE/DX = 0.0 ! ! D11 D(1,2,17,18) 61.2753 -DE/DX = 0.0 ! ! D12 D(1,2,17,19) -177.4878 -DE/DX = 0.0 ! ! D13 D(1,2,17,20) -59.2637 -DE/DX = 0.0 ! ! D14 D(3,2,17,18) -69.1693 -DE/DX = 0.0 ! ! D15 D(3,2,17,19) 52.0676 -DE/DX = 0.0 ! ! D16 D(3,2,17,20) 170.2918 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 180.0077 -DE/DX = 0.0 ! ! D18 D(2,3,4,15) 0.0059 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D20 D(16,3,4,15) -180.0049 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0017 -DE/DX = 0.0 ! ! D22 D(3,4,5,7) -179.9975 -DE/DX = 0.0 ! ! D23 D(15,4,5,6) -179.9966 -DE/DX = 0.0 ! ! D24 D(15,4,5,7) 0.0042 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -180.001 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) -0.0003 -DE/DX = 0.0 ! ! D27 D(5,7,8,9) 179.9988 -DE/DX = 0.0 ! ! D28 D(5,7,8,13) -58.3963 -DE/DX = 0.0 ! ! D29 D(5,7,8,14) 58.394 -DE/DX = 0.0 ! ! D30 D(7,8,9,10) -179.9992 -DE/DX = 0.0 ! ! D31 D(7,8,9,11) -60.3912 -DE/DX = 0.0 ! ! D32 D(7,8,9,12) 60.3926 -DE/DX = 0.0 ! ! D33 D(13,8,9,10) 60.6412 -DE/DX = 0.0 ! ! D34 D(13,8,9,11) -179.7507 -DE/DX = 0.0 ! ! D35 D(13,8,9,12) -58.967 -DE/DX = 0.0 ! ! D36 D(14,8,9,10) -60.6398 -DE/DX = 0.0 ! ! D37 D(14,8,9,11) 58.9682 -DE/DX = 0.0 ! ! D38 D(14,8,9,12) 179.752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007993 0.016755 0.022200 2 7 0 0.127017 -0.115477 1.471713 3 6 0 1.487088 -0.097857 1.920876 4 6 0 2.405914 -1.019855 1.635895 5 6 0 3.786137 -0.901819 2.155026 6 8 0 4.209538 -0.010148 2.853430 7 8 0 4.539757 -1.945907 1.739801 8 6 0 5.917378 -1.949169 2.181614 9 6 0 6.579684 -3.186089 1.615472 10 1 0 7.624890 -3.219720 1.931059 11 1 0 6.085928 -4.092714 1.969902 12 1 0 6.551712 -3.181674 0.524335 13 1 0 6.395506 -1.031645 1.834271 14 1 0 5.931998 -1.938268 3.272839 15 1 0 2.186484 -1.884089 1.020576 16 1 0 1.770200 0.746955 2.544573 17 6 0 -0.647171 -1.234147 2.006563 18 1 0 -0.337865 -2.212973 1.605056 19 1 0 -0.549556 -1.263417 3.092440 20 1 0 -1.701048 -1.082909 1.763010 21 1 0 -1.061592 0.168760 -0.222083 22 1 0 0.550286 0.888406 -0.321406 23 1 0 0.350798 -0.864849 -0.533700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461780 0.000000 3 C 2.419375 1.432429 0.000000 4 C 3.083102 2.457281 1.332492 0.000000 5 C 4.448387 3.804525 2.446795 1.479339 0.000000 6 O 5.079779 4.311289 2.879077 2.398949 1.209178 7 O 5.242540 4.784833 3.573075 2.328445 1.352951 8 C 6.605903 6.115119 4.808619 3.673121 2.374835 9 C 7.496280 7.147464 5.963638 4.702483 3.648687 10 H 8.507610 8.128064 6.886127 5.671353 4.489861 11 H 7.603759 7.181590 6.091848 4.805885 3.937654 12 H 7.315178 7.181630 6.091853 4.805900 3.937677 13 H 6.737027 6.345452 4.997202 3.994538 2.632213 14 H 7.047855 6.345426 4.997213 3.994538 2.632195 15 H 3.070129 2.751894 2.119037 1.083360 2.193336 16 H 3.171361 2.143565 1.087592 2.086011 2.633287 17 C 2.431255 1.461798 2.419412 3.082960 4.448224 18 H 2.754257 2.152529 2.811389 2.992124 4.362223 19 H 3.370238 2.098159 2.622787 3.303884 4.450588 20 H 2.665730 2.088684 3.340578 4.109413 5.504150 21 H 1.092176 2.088666 3.340528 4.109560 5.504295 22 H 1.090649 2.098145 2.622621 3.303913 4.450657 23 H 1.102262 2.152514 2.811472 2.992435 4.362587 6 7 8 9 10 6 O 0.000000 7 O 2.257516 0.000000 8 C 2.669804 1.446738 0.000000 9 C 4.151714 2.390567 1.512990 0.000000 10 H 4.776688 3.343236 2.143052 1.092329 0.000000 11 H 4.579170 2.655630 2.160559 1.091504 1.769754 12 H 4.579196 2.655643 2.160561 1.091504 1.769755 13 H 2.619274 2.070894 1.091377 2.173344 2.511658 14 H 2.619240 2.070893 1.091377 2.173343 2.511648 15 H 3.311156 2.461504 3.907917 4.620531 5.673549 16 H 2.572735 3.945834 4.959830 6.281974 7.098472 17 C 5.079663 5.242326 6.605695 7.496029 8.507361 18 H 5.204781 4.886786 6.287295 6.985667 8.032764 19 H 4.927147 5.310040 6.566665 7.530216 8.485134 20 H 6.105314 6.300234 7.678936 8.544920 9.569082 21 H 6.105374 6.300469 7.679154 8.545216 9.569367 22 H 4.927180 5.310158 6.566781 7.530381 8.485300 23 H 5.205097 4.887214 6.287725 6.986137 8.033235 11 12 13 14 15 11 H 0.000000 12 H 1.771048 0.000000 13 H 3.079671 2.522490 0.000000 14 H 2.522494 3.079672 1.762465 0.000000 15 H 4.580929 4.580961 4.370884 4.370869 0.000000 16 H 6.509850 6.509865 5.006136 5.006131 3.068917 17 C 7.314873 7.603537 7.047693 6.736817 3.069885 18 H 6.703108 7.040782 6.840055 6.493700 2.611919 19 H 7.300319 7.791205 7.061911 6.519088 3.487659 20 H 8.350972 8.605067 8.097030 7.827810 4.038069 21 H 8.605347 8.351344 7.828018 8.097181 4.038364 22 H 7.791340 7.300544 6.519212 7.061975 3.487805 23 H 7.041225 6.703615 6.494120 6.840449 2.612348 16 17 18 19 20 16 H 0.000000 17 C 3.171419 0.000000 18 H 3.753372 1.102261 0.000000 19 H 3.118176 1.090648 1.777296 0.000000 20 H 4.001101 1.092176 1.777712 1.768022 0.000000 21 H 4.000967 2.665850 3.087858 3.646830 2.432318 22 H 3.118017 3.370248 3.757474 4.182623 3.646831 23 H 3.753449 2.754135 2.620299 3.757443 3.087474 21 22 23 21 H 0.000000 22 H 1.768023 0.000000 23 H 1.777723 1.777292 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.238843 -0.561854 1.215661 2 7 0 2.895067 0.173411 -0.000071 3 6 0 1.554802 0.678924 -0.000008 4 6 0 0.449390 -0.065119 0.000042 5 6 0 -0.889312 0.564420 -0.000064 6 8 0 -1.116824 1.752002 -0.000230 7 8 0 -1.857594 -0.380517 0.000067 8 6 0 -3.219692 0.107070 0.000005 9 6 0 -4.139024 -1.094582 0.000141 10 1 0 -5.179125 -0.760856 0.000084 11 1 0 -3.977801 -1.712137 -0.885305 12 1 0 -3.977827 -1.711920 0.885743 13 1 0 -3.363780 0.734687 0.881163 14 1 0 -3.363772 0.734479 -0.881302 15 1 0 0.481198 -1.148012 0.000134 16 1 0 1.455892 1.762009 -0.000182 17 6 0 3.238589 -0.562353 -1.215594 18 1 0 2.709214 -1.524559 -1.309933 19 1 0 3.004718 0.044138 -2.091372 20 1 0 4.312352 -0.762056 -1.216131 21 1 0 4.312654 -0.761300 1.216187 22 1 0 3.004891 0.044878 2.091251 23 1 0 2.709690 -1.524148 1.310366 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2647076 0.4937396 0.4720356 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16927 -19.10811 -14.31884 -10.30159 -10.23007 Alpha occ. eigenvalues -- -10.21788 -10.19656 -10.19655 -10.18552 -10.17180 Alpha occ. eigenvalues -- -1.10715 -1.02034 -0.93897 -0.80047 -0.77109 Alpha occ. eigenvalues -- -0.71667 -0.68637 -0.64297 -0.58796 -0.55473 Alpha occ. eigenvalues -- -0.52898 -0.49848 -0.49074 -0.47428 -0.46396 Alpha occ. eigenvalues -- -0.45071 -0.43017 -0.42113 -0.41091 -0.40315 Alpha occ. eigenvalues -- -0.40134 -0.37882 -0.37413 -0.37077 -0.35987 Alpha occ. eigenvalues -- -0.30909 -0.28432 -0.28360 -0.22972 Alpha virt. eigenvalues -- -0.05562 -0.00065 0.00854 0.02391 0.02660 Alpha virt. eigenvalues -- 0.03033 0.03638 0.04069 0.05019 0.05526 Alpha virt. eigenvalues -- 0.05925 0.06310 0.06596 0.06758 0.08003 Alpha virt. eigenvalues -- 0.08237 0.08480 0.09001 0.10115 0.11108 Alpha virt. eigenvalues -- 0.11714 0.12428 0.12729 0.13276 0.14318 Alpha virt. eigenvalues -- 0.14825 0.15272 0.15994 0.16443 0.17515 Alpha virt. eigenvalues -- 0.18306 0.18591 0.18766 0.19462 0.20517 Alpha virt. eigenvalues -- 0.20760 0.21246 0.21386 0.22099 0.22381 Alpha virt. eigenvalues -- 0.23229 0.23984 0.24764 0.25178 0.25218 Alpha virt. eigenvalues -- 0.25930 0.26074 0.26345 0.26936 0.27580 Alpha virt. eigenvalues -- 0.29892 0.29909 0.30131 0.30929 0.31713 Alpha virt. eigenvalues -- 0.33418 0.33756 0.35663 0.36858 0.38166 Alpha virt. eigenvalues -- 0.38642 0.39448 0.39982 0.40113 0.43023 Alpha virt. eigenvalues -- 0.44383 0.46504 0.47065 0.47980 0.48634 Alpha virt. eigenvalues -- 0.49120 0.49403 0.52127 0.52677 0.54485 Alpha virt. eigenvalues -- 0.54745 0.55236 0.57287 0.58096 0.58870 Alpha virt. eigenvalues -- 0.59696 0.60517 0.61097 0.61994 0.62259 Alpha virt. eigenvalues -- 0.62490 0.63286 0.64700 0.66082 0.66314 Alpha virt. eigenvalues -- 0.67242 0.68843 0.69658 0.69789 0.70384 Alpha virt. eigenvalues -- 0.71289 0.72439 0.72509 0.74164 0.74255 Alpha virt. eigenvalues -- 0.76303 0.78535 0.79718 0.81326 0.82890 Alpha virt. eigenvalues -- 0.83008 0.85102 0.86123 0.87730 0.89252 Alpha virt. eigenvalues -- 0.89400 0.91724 0.91959 0.93666 0.94374 Alpha virt. eigenvalues -- 0.98266 1.00471 1.01588 1.03939 1.04715 Alpha virt. eigenvalues -- 1.07743 1.07786 1.09099 1.11538 1.11878 Alpha virt. eigenvalues -- 1.12775 1.14040 1.16532 1.16856 1.16927 Alpha virt. eigenvalues -- 1.18594 1.18985 1.21401 1.21858 1.21998 Alpha virt. eigenvalues -- 1.26432 1.26564 1.29143 1.29304 1.32000 Alpha virt. eigenvalues -- 1.32300 1.37135 1.37604 1.39448 1.42962 Alpha virt. eigenvalues -- 1.44660 1.44964 1.46114 1.49830 1.51010 Alpha virt. eigenvalues -- 1.54748 1.55286 1.56988 1.58425 1.59298 Alpha virt. eigenvalues -- 1.64856 1.67707 1.70301 1.72003 1.72760 Alpha virt. eigenvalues -- 1.74922 1.74941 1.76442 1.79164 1.82061 Alpha virt. eigenvalues -- 1.83511 1.83755 1.87056 1.87319 1.89795 Alpha virt. eigenvalues -- 1.90087 1.90580 1.94571 1.96389 1.97654 Alpha virt. eigenvalues -- 2.01106 2.05020 2.11818 2.13384 2.17299 Alpha virt. eigenvalues -- 2.18477 2.18936 2.21841 2.22906 2.22921 Alpha virt. eigenvalues -- 2.23863 2.27441 2.28828 2.29519 2.31107 Alpha virt. eigenvalues -- 2.34322 2.34753 2.35242 2.37425 2.38004 Alpha virt. eigenvalues -- 2.39146 2.40247 2.41400 2.46044 2.47488 Alpha virt. eigenvalues -- 2.48974 2.48999 2.55438 2.65363 2.65733 Alpha virt. eigenvalues -- 2.66033 2.66866 2.68534 2.69307 2.72002 Alpha virt. eigenvalues -- 2.74514 2.74751 2.78379 2.79671 2.80296 Alpha virt. eigenvalues -- 2.85286 2.87613 2.88458 2.89623 2.89901 Alpha virt. eigenvalues -- 2.97719 2.98006 3.13522 3.13645 3.17203 Alpha virt. eigenvalues -- 3.17893 3.18750 3.20686 3.22112 3.23669 Alpha virt. eigenvalues -- 3.26694 3.27566 3.31747 3.33252 3.33922 Alpha virt. eigenvalues -- 3.35205 3.37309 3.37596 3.38346 3.40218 Alpha virt. eigenvalues -- 3.40336 3.42187 3.43476 3.47799 3.49059 Alpha virt. eigenvalues -- 3.50644 3.52773 3.53084 3.54804 3.59006 Alpha virt. eigenvalues -- 3.59232 3.61268 3.65289 3.65655 3.66342 Alpha virt. eigenvalues -- 3.69807 3.72068 3.75200 3.75240 3.80529 Alpha virt. eigenvalues -- 3.86188 3.93074 3.98715 4.00489 4.08769 Alpha virt. eigenvalues -- 4.17456 4.20207 4.21342 4.22551 4.22823 Alpha virt. eigenvalues -- 4.24400 4.25102 4.28115 4.41683 4.50047 Alpha virt. eigenvalues -- 4.78316 4.96502 5.00563 5.07285 5.08443 Alpha virt. eigenvalues -- 5.20578 5.25453 5.28921 5.30881 5.41588 Alpha virt. eigenvalues -- 5.42938 5.57970 5.83363 6.11473 6.77815 Alpha virt. eigenvalues -- 6.90131 6.94561 7.00564 7.05194 7.12148 Alpha virt. eigenvalues -- 7.23230 7.27530 7.45521 7.51444 23.80658 Alpha virt. eigenvalues -- 23.92217 23.96362 24.01207 24.04805 24.12023 Alpha virt. eigenvalues -- 24.26377 35.54261 50.00632 50.04013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988270 0.292785 -0.180562 0.045271 -0.038695 -0.000224 2 N 0.292785 6.628299 0.257487 -0.048550 0.034475 0.002102 3 C -0.180562 0.257487 5.831689 0.200226 -0.019802 -0.047471 4 C 0.045271 -0.048550 0.200226 6.505866 -0.867214 0.086102 5 C -0.038695 0.034475 -0.019802 -0.867214 5.937137 0.342597 6 O -0.000224 0.002102 -0.047471 0.086102 0.342597 8.212722 7 O -0.001560 -0.001994 0.041162 -0.151730 0.200219 -0.072416 8 C -0.002451 0.001255 -0.037294 -0.254655 -0.049108 -0.069067 9 C 0.000432 -0.000185 0.008952 -0.013280 0.070658 0.006874 10 H 0.000001 0.000001 0.000100 0.001722 0.006464 0.000428 11 H -0.000014 -0.000002 -0.000479 -0.000012 -0.004185 -0.000196 12 H 0.000018 -0.000002 -0.000479 -0.000015 -0.004185 -0.000196 13 H -0.000033 -0.000014 -0.001122 0.010076 -0.010825 -0.000195 14 H 0.000035 -0.000014 -0.001121 0.010075 -0.010828 -0.000195 15 H -0.003404 0.006637 -0.064262 0.330680 0.057637 0.002253 16 H 0.007792 -0.062609 0.383675 -0.028488 0.002132 0.005472 17 C -0.084656 0.292784 -0.180540 0.045287 -0.038721 -0.000225 18 H -0.003158 -0.034065 -0.017618 -0.012974 0.015132 -0.000080 19 H 0.004920 -0.051911 0.028710 -0.012028 -0.003728 0.000005 20 H 0.000623 -0.056570 0.011652 0.007027 -0.003270 0.000005 21 H 0.406708 -0.056581 0.011660 0.007024 -0.003268 0.000005 22 H 0.412044 -0.051915 0.028742 -0.012042 -0.003731 0.000006 23 H 0.411789 -0.034063 -0.017634 -0.012965 0.015126 -0.000080 7 8 9 10 11 12 1 C -0.001560 -0.002451 0.000432 0.000001 -0.000014 0.000018 2 N -0.001994 0.001255 -0.000185 0.000001 -0.000002 -0.000002 3 C 0.041162 -0.037294 0.008952 0.000100 -0.000479 -0.000479 4 C -0.151730 -0.254655 -0.013280 0.001722 -0.000012 -0.000015 5 C 0.200219 -0.049108 0.070658 0.006464 -0.004185 -0.004185 6 O -0.072416 -0.069067 0.006874 0.000428 -0.000196 -0.000196 7 O 8.381307 0.140371 -0.044103 0.011081 -0.001511 -0.001511 8 C 0.140371 5.283899 0.066985 -0.054547 -0.030807 -0.030808 9 C -0.044103 0.066985 5.232965 0.412894 0.414089 0.414093 10 H 0.011081 -0.054547 0.412894 0.555280 -0.027187 -0.027188 11 H -0.001511 -0.030807 0.414089 -0.027187 0.558697 -0.031935 12 H -0.001511 -0.030808 0.414093 -0.027188 -0.031935 0.558698 13 H -0.037570 0.432503 -0.040616 -0.003295 0.006893 -0.007358 14 H -0.037569 0.432510 -0.040617 -0.003296 -0.007357 0.006893 15 H 0.009500 0.009551 -0.001080 -0.000002 0.000000 0.000000 16 H -0.000565 0.000976 -0.000043 -0.000000 0.000000 0.000000 17 C -0.001561 -0.002452 0.000432 0.000001 0.000018 -0.000014 18 H 0.000044 0.000060 0.000113 -0.000000 -0.000000 0.000000 19 H -0.000018 -0.000017 -0.000011 0.000000 -0.000000 0.000000 20 H -0.000002 -0.000016 -0.000006 0.000000 -0.000000 0.000000 21 H -0.000002 -0.000016 -0.000006 0.000000 0.000000 -0.000000 22 H -0.000018 -0.000017 -0.000011 0.000000 0.000000 -0.000000 23 H 0.000044 0.000059 0.000112 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000033 0.000035 -0.003404 0.007792 -0.084656 -0.003158 2 N -0.000014 -0.000014 0.006637 -0.062609 0.292784 -0.034065 3 C -0.001122 -0.001121 -0.064262 0.383675 -0.180540 -0.017618 4 C 0.010076 0.010075 0.330680 -0.028488 0.045287 -0.012974 5 C -0.010825 -0.010828 0.057637 0.002132 -0.038721 0.015132 6 O -0.000195 -0.000195 0.002253 0.005472 -0.000225 -0.000080 7 O -0.037570 -0.037569 0.009500 -0.000565 -0.001561 0.000044 8 C 0.432503 0.432510 0.009551 0.000976 -0.002452 0.000060 9 C -0.040616 -0.040617 -0.001080 -0.000043 0.000432 0.000113 10 H -0.003295 -0.003296 -0.000002 -0.000000 0.000001 -0.000000 11 H 0.006893 -0.007357 0.000000 0.000000 0.000018 -0.000000 12 H -0.007358 0.006893 0.000000 0.000000 -0.000014 0.000000 13 H 0.565313 -0.042601 0.000044 0.000011 0.000035 -0.000000 14 H -0.042601 0.565311 0.000044 0.000011 -0.000033 0.000000 15 H 0.000044 0.000044 0.550666 0.006779 -0.003407 -0.001011 16 H 0.000011 0.000011 0.006779 0.552385 0.007790 -0.001924 17 C 0.000035 -0.000033 -0.003407 0.007790 4.988259 0.411790 18 H -0.000000 0.000000 -0.001011 -0.001924 0.411790 0.614166 19 H -0.000000 0.000000 0.000136 0.002340 0.412056 -0.042617 20 H -0.000000 0.000000 -0.000134 0.000027 0.406698 -0.044482 21 H 0.000000 -0.000000 -0.000134 0.000027 0.000614 -0.003198 22 H 0.000000 0.000000 0.000136 0.002340 0.004917 -0.000951 23 H 0.000000 -0.000000 -0.001011 -0.001924 -0.003145 0.014912 19 20 21 22 23 1 C 0.004920 0.000623 0.406708 0.412044 0.411789 2 N -0.051911 -0.056570 -0.056581 -0.051915 -0.034063 3 C 0.028710 0.011652 0.011660 0.028742 -0.017634 4 C -0.012028 0.007027 0.007024 -0.012042 -0.012965 5 C -0.003728 -0.003270 -0.003268 -0.003731 0.015126 6 O 0.000005 0.000005 0.000005 0.000006 -0.000080 7 O -0.000018 -0.000002 -0.000002 -0.000018 0.000044 8 C -0.000017 -0.000016 -0.000016 -0.000017 0.000059 9 C -0.000011 -0.000006 -0.000006 -0.000011 0.000112 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000136 -0.000134 -0.000134 0.000136 -0.001011 16 H 0.002340 0.000027 0.000027 0.002340 -0.001924 17 C 0.412056 0.406698 0.000614 0.004917 -0.003145 18 H -0.042617 -0.044482 -0.003198 -0.000951 0.014912 19 H 0.555611 -0.019539 0.000569 -0.000372 -0.000952 20 H -0.019539 0.581447 0.005649 0.000569 -0.003199 21 H 0.000569 0.005649 0.581455 -0.019539 -0.044489 22 H -0.000372 0.000569 -0.019539 0.555610 -0.042612 23 H -0.000952 -0.003199 -0.044489 -0.042612 0.614164 Mulliken charges: 1 1 C -0.255928 2 N -0.117347 3 C -0.235669 4 C 0.164598 5 C 0.375983 6 O -0.468226 7 O -0.431597 8 C 0.163086 9 C -0.488639 10 H 0.127545 11 H 0.123988 12 H 0.123988 13 H 0.128754 14 H 0.128754 15 H 0.100382 16 H 0.123796 17 C -0.255926 18 H 0.105861 19 H 0.126844 20 H 0.113520 21 H 0.113522 22 H 0.126845 23 H 0.105866 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090305 2 N -0.117347 3 C -0.111872 4 C 0.264981 5 C 0.375983 6 O -0.468226 7 O -0.431597 8 C 0.420594 9 C -0.113119 17 C 0.090299 Electronic spatial extent (au): = 2478.1142 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0837 Y= -2.4643 Z= 0.0003 Tot= 2.4657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2129 YY= -67.7573 ZZ= -60.4353 XY= -0.4727 XZ= 0.0002 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9223 YY= -7.6221 ZZ= -0.3001 XY= -0.4727 XZ= 0.0002 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.1977 YYY= -6.3449 ZZZ= -0.0019 XYY= 3.1221 XXY= -11.1070 XXZ= 0.0024 XZZ= -0.3324 YZZ= 2.5912 YYZ= 0.0014 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2591.8541 YYYY= -362.4505 ZZZZ= -236.1932 XXXY= -53.7631 XXXZ= 0.0090 YYYX= 16.8426 YYYZ= 0.0019 ZZZX= -0.0032 ZZZY= -0.0002 XXYY= -539.0973 XXZZ= -484.1255 YYZZ= -96.5325 XXYZ= 0.0100 YYXZ= -0.0024 ZZXY= 1.6050 N-N= 5.264115861852D+02 E-N=-2.172605550996D+03 KE= 4.779372470495D+02 B after Tr= -0.011443 0.071603 0.034917 Rot= 0.999997 -0.001679 -0.000443 0.001740 Ang= -0.28 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 O,5,B6,4,A5,3,D4,0 C,7,B7,5,A6,4,D5,0 C,8,B8,7,A7,5,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,5,D10,0 H,8,B13,7,A12,5,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,4,A14,5,D13,0 C,2,B16,3,A15,4,D14,0 H,17,B17,2,A16,3,D15,0 H,17,B18,2,A17,3,D16,0 H,17,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.46177996 B2=1.43242861 B3=1.33249207 B4=1.4793393 B5=1.20917833 B6=1.35295084 B7=1.44673779 B8=1.51298958 B9=1.09232924 B10=1.09150441 B11=1.0915042 B12=1.09137726 B13=1.09137707 B14=1.08335975 B15=1.08759247 B16=1.46179768 B17=1.10226052 B18=1.09064833 B19=1.09217621 B20=1.0921764 B21=1.09064894 B22=1.10226239 A1=113.42310211 A2=125.39067759 A3=120.87010365 A4=126.03082533 A5=110.51334367 A6=116.00338824 A7=107.72235854 A8=109.62875989 A9=111.07160123 A10=111.07175746 A11=108.54671734 A12=108.54661639 A13=122.26168216 A14=118.72619868 A15=113.42473267 A16=113.43328638 A17=109.71984364 A18=108.87351517 A19=108.8732894 A20=109.71987977 A21=113.43318232 D1=-65.01000801 D2=-179.99234384 D3=0.00168531 D4=-179.99750504 D5=179.99895417 D6=179.99879234 D7=-179.99923053 D8=-60.39116544 D9=60.3925662 D10=-58.39625621 D11=58.39401058 D12=0.00589486 D13=-0.00311474 D14=64.98549075 D15=-69.16925009 D16=52.06764946 D17=170.29177041 D18=-170.27464127 D19=-52.05063831 D20=69.18555849 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\24-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\ C7H13O2N\\0,1\C,-0.0079931749,0.0167552665,0.0222000229\N,0.1270166701 ,-0.1154769532,1.4717129209\C,1.4870878795,-0.0978570852,1.9208761121\ C,2.4059140765,-1.0198546124,1.6358952632\C,3.7861370545,-0.9018186835 ,2.1550260797\O,4.2095380234,-0.0101484603,2.8534300151\O,4.5397569092 ,-1.9459073855,1.739800999\C,5.9173782756,-1.9491691275,2.181614253\C, 6.5796836626,-3.18608949,1.6154719878\H,7.6248902351,-3.219719686,1.93 10593738\H,6.0859284486,-4.0927136186,1.9699015982\H,6.5517123558,-3.1 816740877,0.5243351808\H,6.3955056464,-1.0316447965,1.8342705426\H,5.9 31997672,-1.9382680618,3.2728389559\H,2.1864838673,-1.8840889541,1.020 5760509\H,1.7702001559,0.7469546746,2.5445730879\C,-0.6471706281,-1.23 41466445,2.0065630053\H,-0.3378650954,-2.21297255,1.6050555987\H,-0.54 95557576,-1.2634172401,3.0924397729\H,-1.7010481349,-1.0829089812,1.76 30096572\H,-1.0615916408,0.1687604582,-0.222082586\H,0.5502862205,0.88 84056268,-0.3214056771\H,0.3507984876,-0.8648492239,-0.5336996512\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-479.8991067\RMSD=5.989e-09\RMSF=5. 401e-06\Dipole=-0.1381961,-0.7916084,-0.5434284\Quadrupole=5.2308236,- 3.4115225,-1.8193011,-2.2048859,0.3677149,-2.720241\PG=C01 [X(C7H13N1O 2)]\\@ The archive entry for this job was punched. MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 2 hours 14 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 8 minutes 32.1 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun May 24 12:39:34 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" -------- C7H13O2N -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0079931749,0.0167552665,0.0222000229 N,0,0.1270166701,-0.1154769532,1.4717129209 C,0,1.4870878795,-0.0978570852,1.9208761121 C,0,2.4059140765,-1.0198546124,1.6358952632 C,0,3.7861370545,-0.9018186835,2.1550260797 O,0,4.2095380234,-0.0101484603,2.8534300151 O,0,4.5397569092,-1.9459073855,1.739800999 C,0,5.9173782756,-1.9491691275,2.181614253 C,0,6.5796836626,-3.18608949,1.6154719878 H,0,7.6248902351,-3.219719686,1.9310593738 H,0,6.0859284486,-4.0927136186,1.9699015982 H,0,6.5517123558,-3.1816740877,0.5243351808 H,0,6.3955056464,-1.0316447965,1.8342705426 H,0,5.931997672,-1.9382680618,3.2728389559 H,0,2.1864838673,-1.8840889541,1.0205760509 H,0,1.7702001559,0.7469546746,2.5445730879 C,0,-0.6471706281,-1.2341466445,2.0065630053 H,0,-0.3378650954,-2.21297255,1.6050555987 H,0,-0.5495557576,-1.2634172401,3.0924397729 H,0,-1.7010481349,-1.0829089812,1.7630096572 H,0,-1.0615916408,0.1687604582,-0.222082586 H,0,0.5502862205,0.8884056268,-0.3214056771 H,0,0.3507984876,-0.8648492239,-0.5336996512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.0922 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.1023 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4324 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4618 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3325 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4793 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0834 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.2092 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.353 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4467 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.513 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.0914 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0914 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0923 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0915 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1023 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0906 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0922 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 108.8733 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.7199 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 113.4332 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 108.186 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 108.2113 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 108.2829 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4231 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 112.5274 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 113.4247 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.3907 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 115.8831 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 118.7262 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.8701 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 122.2617 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 116.8682 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 126.0308 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 110.5133 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 123.4558 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 116.0034 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 107.7224 calculate D2E/DX2 analytically ! ! A21 A(7,8,13) 108.5467 calculate D2E/DX2 analytically ! ! A22 A(7,8,14) 108.5466 calculate D2E/DX2 analytically ! ! A23 A(9,8,13) 112.1133 calculate D2E/DX2 analytically ! ! A24 A(9,8,14) 112.1132 calculate D2E/DX2 analytically ! ! A25 A(13,8,14) 107.6951 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 109.6288 calculate D2E/DX2 analytically ! ! A27 A(8,9,11) 111.0716 calculate D2E/DX2 analytically ! ! A28 A(8,9,12) 111.0718 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 108.2679 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 108.2679 calculate D2E/DX2 analytically ! ! A31 A(11,9,12) 108.4438 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 113.4333 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 109.7198 calculate D2E/DX2 analytically ! ! A34 A(2,17,20) 108.8735 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.2834 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 108.2105 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.186 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) -170.2746 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,17) 59.28 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -52.0506 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,17) 177.504 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 69.1856 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,17) -61.2598 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -65.01 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 115.0005 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 64.9855 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) -115.004 calculate D2E/DX2 analytically ! ! D11 D(1,2,17,18) 61.2753 calculate D2E/DX2 analytically ! ! D12 D(1,2,17,19) -177.4878 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,20) -59.2637 calculate D2E/DX2 analytically ! ! D14 D(3,2,17,18) -69.1693 calculate D2E/DX2 analytically ! ! D15 D(3,2,17,19) 52.0676 calculate D2E/DX2 analytically ! ! D16 D(3,2,17,20) 170.2918 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -179.9923 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,15) 0.0059 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,5) -0.0031 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,15) 179.9951 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0017 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,7) -179.9975 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,6) -179.9966 calculate D2E/DX2 analytically ! ! D24 D(15,4,5,7) 0.0042 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) 179.999 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) -0.0003 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,9) 179.9988 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,13) -58.3963 calculate D2E/DX2 analytically ! ! D29 D(5,7,8,14) 58.394 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,10) -179.9992 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,11) -60.3912 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,12) 60.3926 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,10) 60.6412 calculate D2E/DX2 analytically ! ! D34 D(13,8,9,11) -179.7507 calculate D2E/DX2 analytically ! ! D35 D(13,8,9,12) -58.967 calculate D2E/DX2 analytically ! ! D36 D(14,8,9,10) -60.6398 calculate D2E/DX2 analytically ! ! D37 D(14,8,9,11) 58.9682 calculate D2E/DX2 analytically ! ! D38 D(14,8,9,12) 179.752 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007993 0.016755 0.022200 2 7 0 0.127017 -0.115477 1.471713 3 6 0 1.487088 -0.097857 1.920876 4 6 0 2.405914 -1.019855 1.635895 5 6 0 3.786137 -0.901819 2.155026 6 8 0 4.209538 -0.010148 2.853430 7 8 0 4.539757 -1.945907 1.739801 8 6 0 5.917378 -1.949169 2.181614 9 6 0 6.579684 -3.186089 1.615472 10 1 0 7.624890 -3.219720 1.931059 11 1 0 6.085928 -4.092714 1.969902 12 1 0 6.551712 -3.181674 0.524335 13 1 0 6.395506 -1.031645 1.834271 14 1 0 5.931998 -1.938268 3.272839 15 1 0 2.186484 -1.884089 1.020576 16 1 0 1.770200 0.746955 2.544573 17 6 0 -0.647171 -1.234147 2.006563 18 1 0 -0.337865 -2.212973 1.605056 19 1 0 -0.549556 -1.263417 3.092440 20 1 0 -1.701048 -1.082909 1.763010 21 1 0 -1.061592 0.168760 -0.222083 22 1 0 0.550286 0.888406 -0.321406 23 1 0 0.350798 -0.864849 -0.533700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461780 0.000000 3 C 2.419375 1.432429 0.000000 4 C 3.083102 2.457281 1.332492 0.000000 5 C 4.448387 3.804525 2.446795 1.479339 0.000000 6 O 5.079779 4.311289 2.879077 2.398949 1.209178 7 O 5.242540 4.784833 3.573075 2.328445 1.352951 8 C 6.605903 6.115119 4.808619 3.673121 2.374835 9 C 7.496280 7.147464 5.963638 4.702483 3.648687 10 H 8.507610 8.128064 6.886127 5.671353 4.489861 11 H 7.603759 7.181590 6.091848 4.805885 3.937654 12 H 7.315178 7.181630 6.091853 4.805900 3.937677 13 H 6.737027 6.345452 4.997202 3.994538 2.632213 14 H 7.047855 6.345426 4.997213 3.994538 2.632195 15 H 3.070129 2.751894 2.119037 1.083360 2.193336 16 H 3.171361 2.143565 1.087592 2.086011 2.633287 17 C 2.431255 1.461798 2.419412 3.082960 4.448224 18 H 2.754257 2.152529 2.811389 2.992124 4.362223 19 H 3.370238 2.098159 2.622787 3.303884 4.450588 20 H 2.665730 2.088684 3.340578 4.109413 5.504150 21 H 1.092176 2.088666 3.340528 4.109560 5.504295 22 H 1.090649 2.098145 2.622621 3.303913 4.450657 23 H 1.102262 2.152514 2.811472 2.992435 4.362587 6 7 8 9 10 6 O 0.000000 7 O 2.257516 0.000000 8 C 2.669804 1.446738 0.000000 9 C 4.151714 2.390567 1.512990 0.000000 10 H 4.776688 3.343236 2.143052 1.092329 0.000000 11 H 4.579170 2.655630 2.160559 1.091504 1.769754 12 H 4.579196 2.655643 2.160561 1.091504 1.769755 13 H 2.619274 2.070894 1.091377 2.173344 2.511658 14 H 2.619240 2.070893 1.091377 2.173343 2.511648 15 H 3.311156 2.461504 3.907917 4.620531 5.673549 16 H 2.572735 3.945834 4.959830 6.281974 7.098472 17 C 5.079663 5.242326 6.605695 7.496029 8.507361 18 H 5.204781 4.886786 6.287295 6.985667 8.032764 19 H 4.927147 5.310040 6.566665 7.530216 8.485134 20 H 6.105314 6.300234 7.678936 8.544920 9.569082 21 H 6.105374 6.300469 7.679154 8.545216 9.569367 22 H 4.927180 5.310158 6.566781 7.530381 8.485300 23 H 5.205097 4.887214 6.287725 6.986137 8.033235 11 12 13 14 15 11 H 0.000000 12 H 1.771048 0.000000 13 H 3.079671 2.522490 0.000000 14 H 2.522494 3.079672 1.762465 0.000000 15 H 4.580929 4.580961 4.370884 4.370869 0.000000 16 H 6.509850 6.509865 5.006136 5.006131 3.068917 17 C 7.314873 7.603537 7.047693 6.736817 3.069885 18 H 6.703108 7.040782 6.840055 6.493700 2.611919 19 H 7.300319 7.791205 7.061911 6.519088 3.487659 20 H 8.350972 8.605067 8.097030 7.827810 4.038069 21 H 8.605347 8.351344 7.828018 8.097181 4.038364 22 H 7.791340 7.300544 6.519212 7.061975 3.487805 23 H 7.041225 6.703615 6.494120 6.840449 2.612348 16 17 18 19 20 16 H 0.000000 17 C 3.171419 0.000000 18 H 3.753372 1.102261 0.000000 19 H 3.118176 1.090648 1.777296 0.000000 20 H 4.001101 1.092176 1.777712 1.768022 0.000000 21 H 4.000967 2.665850 3.087858 3.646830 2.432318 22 H 3.118017 3.370248 3.757474 4.182623 3.646831 23 H 3.753449 2.754135 2.620299 3.757443 3.087474 21 22 23 21 H 0.000000 22 H 1.768023 0.000000 23 H 1.777723 1.777292 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.238843 -0.561854 1.215661 2 7 0 2.895067 0.173411 -0.000071 3 6 0 1.554802 0.678924 -0.000008 4 6 0 0.449390 -0.065119 0.000042 5 6 0 -0.889312 0.564420 -0.000064 6 8 0 -1.116824 1.752002 -0.000230 7 8 0 -1.857594 -0.380517 0.000067 8 6 0 -3.219692 0.107070 0.000005 9 6 0 -4.139024 -1.094582 0.000141 10 1 0 -5.179125 -0.760856 0.000084 11 1 0 -3.977801 -1.712137 -0.885305 12 1 0 -3.977827 -1.711920 0.885743 13 1 0 -3.363780 0.734687 0.881163 14 1 0 -3.363772 0.734479 -0.881302 15 1 0 0.481198 -1.148012 0.000134 16 1 0 1.455892 1.762009 -0.000182 17 6 0 3.238589 -0.562353 -1.215594 18 1 0 2.709214 -1.524559 -1.309933 19 1 0 3.004718 0.044138 -2.091372 20 1 0 4.312352 -0.762056 -1.216131 21 1 0 4.312654 -0.761300 1.216187 22 1 0 3.004891 0.044878 2.091251 23 1 0 2.709690 -1.524148 1.310366 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2647076 0.4937396 0.4720356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4115861852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385258/Gau-472670.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.899106665 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 348 NOA= 39 NOB= 39 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.10774997D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1868988247. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.67D-14 1.39D-09 XBig12= 1.03D+02 6.77D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.67D-14 1.39D-09 XBig12= 2.84D+01 1.62D+00. 69 vectors produced by pass 2 Test12= 1.67D-14 1.39D-09 XBig12= 5.51D-01 1.26D-01. 69 vectors produced by pass 3 Test12= 1.67D-14 1.39D-09 XBig12= 3.10D-03 7.16D-03. 69 vectors produced by pass 4 Test12= 1.67D-14 1.39D-09 XBig12= 8.79D-06 3.75D-04. 53 vectors produced by pass 5 Test12= 1.67D-14 1.39D-09 XBig12= 1.09D-08 1.19D-05. 15 vectors produced by pass 6 Test12= 1.67D-14 1.39D-09 XBig12= 1.11D-11 3.50D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.39D-09 XBig12= 1.25D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 105.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16927 -19.10811 -14.31884 -10.30159 -10.23007 Alpha occ. eigenvalues -- -10.21788 -10.19656 -10.19655 -10.18552 -10.17180 Alpha occ. eigenvalues -- -1.10715 -1.02034 -0.93897 -0.80048 -0.77109 Alpha occ. eigenvalues -- -0.71667 -0.68637 -0.64297 -0.58796 -0.55473 Alpha occ. eigenvalues -- -0.52898 -0.49848 -0.49074 -0.47428 -0.46396 Alpha occ. eigenvalues -- -0.45071 -0.43017 -0.42113 -0.41091 -0.40315 Alpha occ. eigenvalues -- -0.40134 -0.37882 -0.37413 -0.37077 -0.35987 Alpha occ. eigenvalues -- -0.30910 -0.28432 -0.28360 -0.22972 Alpha virt. eigenvalues -- -0.05562 -0.00065 0.00854 0.02391 0.02660 Alpha virt. eigenvalues -- 0.03033 0.03638 0.04069 0.05019 0.05526 Alpha virt. eigenvalues -- 0.05925 0.06310 0.06596 0.06758 0.08003 Alpha virt. eigenvalues -- 0.08237 0.08480 0.09001 0.10115 0.11108 Alpha virt. eigenvalues -- 0.11714 0.12428 0.12729 0.13276 0.14318 Alpha virt. eigenvalues -- 0.14825 0.15272 0.15994 0.16443 0.17515 Alpha virt. eigenvalues -- 0.18306 0.18591 0.18766 0.19462 0.20517 Alpha virt. eigenvalues -- 0.20760 0.21246 0.21386 0.22099 0.22381 Alpha virt. eigenvalues -- 0.23229 0.23984 0.24764 0.25178 0.25218 Alpha virt. eigenvalues -- 0.25930 0.26074 0.26345 0.26936 0.27580 Alpha virt. eigenvalues -- 0.29892 0.29909 0.30131 0.30929 0.31713 Alpha virt. eigenvalues -- 0.33418 0.33756 0.35663 0.36858 0.38166 Alpha virt. eigenvalues -- 0.38642 0.39448 0.39982 0.40113 0.43023 Alpha virt. eigenvalues -- 0.44383 0.46504 0.47065 0.47980 0.48634 Alpha virt. eigenvalues -- 0.49120 0.49403 0.52127 0.52677 0.54485 Alpha virt. eigenvalues -- 0.54745 0.55236 0.57287 0.58096 0.58870 Alpha virt. eigenvalues -- 0.59696 0.60517 0.61097 0.61994 0.62259 Alpha virt. eigenvalues -- 0.62490 0.63286 0.64700 0.66082 0.66314 Alpha virt. eigenvalues -- 0.67242 0.68843 0.69658 0.69789 0.70384 Alpha virt. eigenvalues -- 0.71289 0.72439 0.72509 0.74164 0.74255 Alpha virt. eigenvalues -- 0.76303 0.78535 0.79718 0.81326 0.82890 Alpha virt. eigenvalues -- 0.83008 0.85102 0.86123 0.87730 0.89252 Alpha virt. eigenvalues -- 0.89400 0.91724 0.91959 0.93666 0.94374 Alpha virt. eigenvalues -- 0.98266 1.00471 1.01588 1.03939 1.04715 Alpha virt. eigenvalues -- 1.07743 1.07786 1.09099 1.11538 1.11878 Alpha virt. eigenvalues -- 1.12775 1.14040 1.16532 1.16856 1.16927 Alpha virt. eigenvalues -- 1.18594 1.18985 1.21401 1.21858 1.21998 Alpha virt. eigenvalues -- 1.26432 1.26564 1.29143 1.29304 1.32000 Alpha virt. eigenvalues -- 1.32300 1.37135 1.37604 1.39448 1.42962 Alpha virt. eigenvalues -- 1.44660 1.44964 1.46114 1.49830 1.51010 Alpha virt. eigenvalues -- 1.54748 1.55286 1.56988 1.58425 1.59298 Alpha virt. eigenvalues -- 1.64856 1.67707 1.70301 1.72003 1.72760 Alpha virt. eigenvalues -- 1.74922 1.74941 1.76442 1.79164 1.82061 Alpha virt. eigenvalues -- 1.83511 1.83755 1.87055 1.87319 1.89795 Alpha virt. eigenvalues -- 1.90087 1.90580 1.94571 1.96389 1.97654 Alpha virt. eigenvalues -- 2.01106 2.05020 2.11818 2.13384 2.17299 Alpha virt. eigenvalues -- 2.18477 2.18936 2.21841 2.22906 2.22921 Alpha virt. eigenvalues -- 2.23863 2.27441 2.28828 2.29519 2.31107 Alpha virt. eigenvalues -- 2.34322 2.34753 2.35242 2.37425 2.38004 Alpha virt. eigenvalues -- 2.39146 2.40247 2.41400 2.46044 2.47488 Alpha virt. eigenvalues -- 2.48974 2.48999 2.55438 2.65363 2.65733 Alpha virt. eigenvalues -- 2.66033 2.66866 2.68534 2.69307 2.72002 Alpha virt. eigenvalues -- 2.74514 2.74751 2.78379 2.79671 2.80296 Alpha virt. eigenvalues -- 2.85286 2.87613 2.88458 2.89623 2.89901 Alpha virt. eigenvalues -- 2.97719 2.98006 3.13522 3.13645 3.17203 Alpha virt. eigenvalues -- 3.17893 3.18750 3.20686 3.22112 3.23669 Alpha virt. eigenvalues -- 3.26694 3.27566 3.31747 3.33252 3.33922 Alpha virt. eigenvalues -- 3.35205 3.37309 3.37596 3.38346 3.40218 Alpha virt. eigenvalues -- 3.40336 3.42187 3.43476 3.47799 3.49059 Alpha virt. eigenvalues -- 3.50644 3.52773 3.53084 3.54804 3.59006 Alpha virt. eigenvalues -- 3.59232 3.61268 3.65289 3.65655 3.66342 Alpha virt. eigenvalues -- 3.69807 3.72068 3.75200 3.75240 3.80529 Alpha virt. eigenvalues -- 3.86188 3.93074 3.98715 4.00489 4.08769 Alpha virt. eigenvalues -- 4.17456 4.20207 4.21342 4.22551 4.22823 Alpha virt. eigenvalues -- 4.24400 4.25102 4.28115 4.41683 4.50047 Alpha virt. eigenvalues -- 4.78316 4.96502 5.00563 5.07285 5.08443 Alpha virt. eigenvalues -- 5.20578 5.25453 5.28921 5.30881 5.41588 Alpha virt. eigenvalues -- 5.42938 5.57970 5.83363 6.11473 6.77815 Alpha virt. eigenvalues -- 6.90131 6.94561 7.00564 7.05194 7.12148 Alpha virt. eigenvalues -- 7.23230 7.27530 7.45521 7.51444 23.80658 Alpha virt. eigenvalues -- 23.92217 23.96362 24.01207 24.04805 24.12023 Alpha virt. eigenvalues -- 24.26377 35.54261 50.00632 50.04013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988270 0.292785 -0.180562 0.045271 -0.038696 -0.000224 2 N 0.292785 6.628298 0.257487 -0.048550 0.034475 0.002102 3 C -0.180562 0.257487 5.831689 0.200226 -0.019802 -0.047471 4 C 0.045271 -0.048550 0.200226 6.505868 -0.867215 0.086102 5 C -0.038696 0.034475 -0.019802 -0.867215 5.937140 0.342598 6 O -0.000224 0.002102 -0.047471 0.086102 0.342598 8.212720 7 O -0.001560 -0.001994 0.041162 -0.151730 0.200218 -0.072416 8 C -0.002451 0.001255 -0.037294 -0.254655 -0.049108 -0.069068 9 C 0.000432 -0.000185 0.008952 -0.013280 0.070658 0.006874 10 H 0.000001 0.000001 0.000100 0.001722 0.006464 0.000428 11 H -0.000014 -0.000002 -0.000479 -0.000012 -0.004185 -0.000196 12 H 0.000018 -0.000002 -0.000479 -0.000015 -0.004185 -0.000196 13 H -0.000033 -0.000014 -0.001122 0.010076 -0.010824 -0.000195 14 H 0.000035 -0.000014 -0.001121 0.010075 -0.010828 -0.000195 15 H -0.003404 0.006637 -0.064262 0.330679 0.057637 0.002253 16 H 0.007792 -0.062609 0.383675 -0.028488 0.002132 0.005472 17 C -0.084656 0.292784 -0.180540 0.045287 -0.038721 -0.000225 18 H -0.003158 -0.034065 -0.017618 -0.012974 0.015132 -0.000080 19 H 0.004920 -0.051911 0.028710 -0.012028 -0.003728 0.000005 20 H 0.000623 -0.056570 0.011652 0.007027 -0.003270 0.000005 21 H 0.406708 -0.056581 0.011660 0.007024 -0.003268 0.000005 22 H 0.412044 -0.051915 0.028742 -0.012042 -0.003731 0.000006 23 H 0.411789 -0.034063 -0.017635 -0.012965 0.015126 -0.000080 7 8 9 10 11 12 1 C -0.001560 -0.002451 0.000432 0.000001 -0.000014 0.000018 2 N -0.001994 0.001255 -0.000185 0.000001 -0.000002 -0.000002 3 C 0.041162 -0.037294 0.008952 0.000100 -0.000479 -0.000479 4 C -0.151730 -0.254655 -0.013280 0.001722 -0.000012 -0.000015 5 C 0.200218 -0.049108 0.070658 0.006464 -0.004185 -0.004185 6 O -0.072416 -0.069068 0.006874 0.000428 -0.000196 -0.000196 7 O 8.381309 0.140371 -0.044104 0.011081 -0.001511 -0.001511 8 C 0.140371 5.283899 0.066985 -0.054547 -0.030807 -0.030808 9 C -0.044104 0.066985 5.232965 0.412894 0.414089 0.414093 10 H 0.011081 -0.054547 0.412894 0.555280 -0.027187 -0.027188 11 H -0.001511 -0.030807 0.414089 -0.027187 0.558697 -0.031935 12 H -0.001511 -0.030808 0.414093 -0.027188 -0.031935 0.558698 13 H -0.037570 0.432503 -0.040616 -0.003295 0.006893 -0.007358 14 H -0.037569 0.432510 -0.040617 -0.003296 -0.007357 0.006893 15 H 0.009500 0.009551 -0.001080 -0.000002 0.000000 0.000000 16 H -0.000565 0.000976 -0.000043 -0.000000 0.000000 0.000000 17 C -0.001561 -0.002452 0.000432 0.000001 0.000018 -0.000014 18 H 0.000044 0.000060 0.000113 -0.000000 -0.000000 0.000000 19 H -0.000018 -0.000017 -0.000011 0.000000 -0.000000 0.000000 20 H -0.000002 -0.000016 -0.000006 0.000000 -0.000000 0.000000 21 H -0.000002 -0.000016 -0.000006 0.000000 0.000000 -0.000000 22 H -0.000018 -0.000017 -0.000011 0.000000 0.000000 -0.000000 23 H 0.000044 0.000059 0.000112 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000033 0.000035 -0.003404 0.007792 -0.084656 -0.003158 2 N -0.000014 -0.000014 0.006637 -0.062609 0.292784 -0.034065 3 C -0.001122 -0.001121 -0.064262 0.383675 -0.180540 -0.017618 4 C 0.010076 0.010075 0.330679 -0.028488 0.045287 -0.012974 5 C -0.010824 -0.010828 0.057637 0.002132 -0.038721 0.015132 6 O -0.000195 -0.000195 0.002253 0.005472 -0.000225 -0.000080 7 O -0.037570 -0.037569 0.009500 -0.000565 -0.001561 0.000044 8 C 0.432503 0.432510 0.009551 0.000976 -0.002452 0.000060 9 C -0.040616 -0.040617 -0.001080 -0.000043 0.000432 0.000113 10 H -0.003295 -0.003296 -0.000002 -0.000000 0.000001 -0.000000 11 H 0.006893 -0.007357 0.000000 0.000000 0.000018 -0.000000 12 H -0.007358 0.006893 0.000000 0.000000 -0.000014 0.000000 13 H 0.565313 -0.042601 0.000044 0.000011 0.000035 -0.000000 14 H -0.042601 0.565311 0.000044 0.000011 -0.000033 0.000000 15 H 0.000044 0.000044 0.550666 0.006779 -0.003407 -0.001011 16 H 0.000011 0.000011 0.006779 0.552385 0.007790 -0.001924 17 C 0.000035 -0.000033 -0.003407 0.007790 4.988259 0.411790 18 H -0.000000 0.000000 -0.001011 -0.001924 0.411790 0.614166 19 H -0.000000 0.000000 0.000136 0.002340 0.412056 -0.042617 20 H -0.000000 0.000000 -0.000134 0.000027 0.406698 -0.044482 21 H 0.000000 -0.000000 -0.000134 0.000027 0.000614 -0.003198 22 H 0.000000 0.000000 0.000136 0.002340 0.004917 -0.000951 23 H 0.000000 -0.000000 -0.001011 -0.001924 -0.003145 0.014912 19 20 21 22 23 1 C 0.004920 0.000623 0.406708 0.412044 0.411789 2 N -0.051911 -0.056570 -0.056581 -0.051915 -0.034063 3 C 0.028710 0.011652 0.011660 0.028742 -0.017635 4 C -0.012028 0.007027 0.007024 -0.012042 -0.012965 5 C -0.003728 -0.003270 -0.003268 -0.003731 0.015126 6 O 0.000005 0.000005 0.000005 0.000006 -0.000080 7 O -0.000018 -0.000002 -0.000002 -0.000018 0.000044 8 C -0.000017 -0.000016 -0.000016 -0.000017 0.000059 9 C -0.000011 -0.000006 -0.000006 -0.000011 0.000112 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000136 -0.000134 -0.000134 0.000136 -0.001011 16 H 0.002340 0.000027 0.000027 0.002340 -0.001924 17 C 0.412056 0.406698 0.000614 0.004917 -0.003145 18 H -0.042617 -0.044482 -0.003198 -0.000951 0.014912 19 H 0.555611 -0.019539 0.000569 -0.000372 -0.000952 20 H -0.019539 0.581447 0.005649 0.000569 -0.003199 21 H 0.000569 0.005649 0.581455 -0.019539 -0.044489 22 H -0.000372 0.000569 -0.019539 0.555610 -0.042612 23 H -0.000952 -0.003199 -0.044489 -0.042612 0.614164 Mulliken charges: 1 1 C -0.255928 2 N -0.117347 3 C -0.235669 4 C 0.164598 5 C 0.375982 6 O -0.468224 7 O -0.431598 8 C 0.163086 9 C -0.488639 10 H 0.127545 11 H 0.123988 12 H 0.123988 13 H 0.128754 14 H 0.128755 15 H 0.100382 16 H 0.123797 17 C -0.255926 18 H 0.105861 19 H 0.126844 20 H 0.113520 21 H 0.113522 22 H 0.126845 23 H 0.105866 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090305 2 N -0.117347 3 C -0.111873 4 C 0.264981 5 C 0.375982 6 O -0.468224 7 O -0.431598 8 C 0.420594 9 C -0.113119 17 C 0.090298 APT charges: 1 1 C 0.312148 2 N -0.655879 3 C 0.401336 4 C -0.369904 5 C 1.350862 6 O -0.767403 7 O -0.969553 8 C 0.555294 9 C 0.041319 10 H -0.011667 11 H -0.004526 12 H -0.004527 13 H -0.041780 14 H -0.041777 15 H 0.053393 16 H 0.039185 17 C 0.312087 18 H -0.071478 19 H -0.002351 20 H -0.025461 21 H -0.025480 22 H -0.002345 23 H -0.071493 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212830 2 N -0.655879 3 C 0.440521 4 C -0.316511 5 C 1.350862 6 O -0.767403 7 O -0.969553 8 C 0.471737 9 C 0.020599 17 C 0.212797 Electronic spatial extent (au): = 2478.1142 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0837 Y= -2.4643 Z= 0.0003 Tot= 2.4657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2129 YY= -67.7573 ZZ= -60.4353 XY= -0.4727 XZ= 0.0002 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9223 YY= -7.6221 ZZ= -0.3002 XY= -0.4727 XZ= 0.0002 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.1977 YYY= -6.3449 ZZZ= -0.0019 XYY= 3.1220 XXY= -11.1069 XXZ= 0.0025 XZZ= -0.3324 YZZ= 2.5912 YYZ= 0.0014 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2591.8534 YYYY= -362.4504 ZZZZ= -236.1932 XXXY= -53.7631 XXXZ= 0.0090 YYYX= 16.8425 YYYZ= 0.0019 ZZZX= -0.0032 ZZZY= -0.0002 XXYY= -539.0972 XXZZ= -484.1255 YYZZ= -96.5325 XXYZ= 0.0100 YYXZ= -0.0024 ZZXY= 1.6050 N-N= 5.264115861852D+02 E-N=-2.172605554791D+03 KE= 4.779372460360D+02 Exact polarizability: 139.650 1.448 94.039 0.001 -0.001 82.693 Approx polarizability: 165.657 6.909 146.034 0.001 -0.003 117.170 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -230.4557 -3.0851 -1.9896 -0.0008 -0.0007 0.0004 Low frequencies --- 2.6653 39.4091 73.0453 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.9479510 10.7610627 14.2574676 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -230.4556 39.3795 73.0446 Red. masses -- 1.9624 2.9379 2.5299 Frc consts -- 0.0614 0.0027 0.0080 IR Inten -- 0.3023 0.1116 1.2805 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.02 -0.09 -0.15 0.02 -0.05 -0.03 0.02 2 7 -0.00 -0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.02 3 6 0.00 -0.00 0.15 0.00 0.00 0.06 0.00 0.00 -0.02 4 6 -0.00 -0.00 -0.19 0.00 0.00 -0.12 0.00 -0.00 -0.08 5 6 -0.00 -0.00 -0.04 0.00 0.00 -0.11 0.00 -0.00 -0.06 6 8 -0.00 0.00 0.03 -0.00 0.00 -0.10 -0.00 -0.00 -0.16 7 8 -0.00 0.00 -0.02 0.00 -0.00 -0.08 0.00 0.00 0.11 8 6 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 0.00 0.24 9 6 -0.00 0.00 0.00 0.00 0.00 0.23 0.00 -0.00 -0.11 10 1 -0.00 0.00 0.01 0.00 -0.00 0.29 0.00 -0.00 0.02 11 1 -0.00 0.01 -0.01 -0.08 -0.12 0.30 -0.02 0.27 -0.30 12 1 0.00 -0.01 -0.01 0.08 0.12 0.30 0.02 -0.27 -0.30 13 1 0.01 -0.02 0.03 0.09 0.11 -0.08 -0.00 -0.25 0.42 14 1 -0.01 0.02 0.03 -0.09 -0.11 -0.08 0.00 0.25 0.42 15 1 -0.00 -0.00 -0.57 0.00 -0.00 -0.25 0.00 -0.00 -0.11 16 1 0.00 0.00 0.67 0.00 0.00 0.20 0.00 0.00 0.03 17 6 -0.08 -0.08 0.02 0.09 0.15 0.02 0.05 0.03 0.02 18 1 -0.04 -0.11 0.10 0.09 0.16 -0.14 0.06 0.03 -0.03 19 1 -0.13 -0.14 -0.00 0.15 0.26 0.08 0.10 0.06 0.02 20 1 -0.07 -0.06 -0.02 0.09 0.15 0.07 0.05 0.03 0.06 21 1 0.07 0.06 -0.02 -0.09 -0.15 0.07 -0.05 -0.03 0.06 22 1 0.13 0.14 -0.00 -0.15 -0.26 0.08 -0.10 -0.06 0.02 23 1 0.04 0.11 0.10 -0.09 -0.16 -0.14 -0.06 -0.03 -0.03 4 5 6 A A A Frequencies -- 90.7544 96.0671 170.0931 Red. masses -- 3.5409 3.5175 2.2237 Frc consts -- 0.0172 0.0191 0.0379 IR Inten -- 0.9040 0.0005 1.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.12 0.00 -0.13 0.09 0.06 -0.11 0.01 -0.00 2 7 0.00 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 3 6 -0.05 -0.09 0.00 -0.00 -0.00 -0.17 0.00 -0.00 -0.07 4 6 -0.01 -0.16 0.00 0.00 -0.00 -0.11 0.00 -0.00 -0.14 5 6 -0.00 -0.14 0.00 0.00 -0.00 -0.03 0.00 0.00 0.05 6 8 0.05 -0.13 -0.00 0.00 -0.00 0.21 0.00 0.00 0.07 7 8 -0.06 -0.08 0.00 -0.00 -0.00 -0.19 0.00 0.00 0.19 8 6 -0.02 0.07 -0.00 0.00 0.00 0.08 0.00 -0.00 -0.04 9 6 -0.17 0.19 -0.00 -0.00 0.00 0.06 0.00 -0.00 -0.03 10 1 -0.13 0.34 -0.00 -0.00 0.00 0.31 0.00 -0.00 -0.47 11 1 -0.26 0.17 -0.00 -0.17 0.15 -0.08 0.30 -0.22 0.18 12 1 -0.26 0.17 0.00 0.17 -0.15 -0.08 -0.30 0.22 0.18 13 1 0.06 0.09 -0.00 0.14 -0.13 0.20 -0.13 0.12 -0.15 14 1 0.06 0.09 0.00 -0.14 0.13 0.20 0.13 -0.12 -0.15 15 1 0.02 -0.16 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.25 16 1 -0.15 -0.10 0.00 -0.00 -0.00 -0.27 0.00 0.00 0.07 17 6 0.12 0.12 -0.00 0.13 -0.09 0.06 0.11 -0.01 -0.00 18 1 0.27 0.04 -0.02 0.13 -0.10 0.08 0.12 -0.01 -0.06 19 1 0.03 0.09 0.00 0.24 -0.16 -0.01 0.21 -0.01 -0.03 20 1 0.15 0.28 -0.00 0.13 -0.11 0.20 0.11 -0.01 0.11 21 1 0.15 0.28 0.00 -0.13 0.11 0.20 -0.11 0.01 0.11 22 1 0.03 0.09 -0.00 -0.24 0.16 -0.01 -0.21 0.01 -0.03 23 1 0.27 0.04 0.02 -0.13 0.10 0.08 -0.12 0.01 -0.06 7 8 9 A A A Frequencies -- 196.1744 244.7035 250.6652 Red. masses -- 2.6957 1.0380 3.3961 Frc consts -- 0.0611 0.0366 0.1257 IR Inten -- 0.3915 0.2637 3.0810 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.00 0.00 -0.03 -0.01 0.00 -0.15 0.05 0.00 2 7 -0.02 -0.10 0.00 -0.00 0.00 0.00 -0.07 0.08 -0.00 3 6 -0.03 -0.11 -0.00 -0.00 -0.00 -0.01 -0.10 -0.06 0.00 4 6 -0.08 -0.03 0.00 -0.00 -0.00 0.00 -0.02 -0.15 0.00 5 6 -0.05 0.09 -0.00 0.00 -0.00 -0.00 0.07 -0.05 0.00 6 8 0.01 0.10 -0.00 0.00 -0.00 0.00 0.25 -0.01 -0.00 7 8 -0.08 0.12 -0.00 0.00 0.00 -0.00 -0.00 0.06 0.00 8 6 -0.12 0.02 0.00 0.00 0.00 0.00 0.01 0.06 -0.00 9 6 0.04 -0.11 0.00 0.00 -0.00 -0.00 0.14 -0.04 0.00 10 1 -0.01 -0.28 0.00 0.00 -0.00 -0.01 0.09 -0.19 0.00 11 1 0.14 -0.09 0.00 0.01 -0.00 0.00 0.24 -0.01 0.00 12 1 0.14 -0.09 -0.00 -0.01 0.00 0.00 0.24 -0.01 -0.00 13 1 -0.18 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 0.01 14 1 -0.18 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.05 -0.01 15 1 -0.18 -0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.15 -0.00 16 1 0.00 -0.11 -0.00 -0.00 -0.00 -0.02 -0.23 -0.07 0.00 17 6 0.14 -0.00 -0.00 0.03 0.01 0.00 -0.15 0.05 -0.00 18 1 0.40 -0.15 0.01 0.34 -0.17 0.17 -0.02 -0.04 0.17 19 1 -0.03 -0.07 0.00 -0.34 -0.14 -0.00 -0.40 -0.05 -0.00 20 1 0.20 0.28 -0.02 0.10 0.38 -0.18 -0.12 0.21 -0.18 21 1 0.20 0.28 0.02 -0.10 -0.38 -0.18 -0.12 0.21 0.18 22 1 -0.03 -0.07 -0.00 0.34 0.14 -0.00 -0.40 -0.05 0.00 23 1 0.40 -0.15 -0.01 -0.34 0.17 0.17 -0.02 -0.04 -0.17 10 11 12 A A A Frequencies -- 253.4073 263.1318 346.7268 Red. masses -- 1.2698 1.3198 3.6771 Frc consts -- 0.0480 0.0538 0.2605 IR Inten -- 0.3442 0.5945 15.5012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.03 0.00 -0.01 0.02 -0.06 -0.10 2 7 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.13 0.19 -0.00 3 6 -0.02 -0.05 0.00 0.00 0.00 -0.00 0.04 0.07 -0.00 4 6 -0.02 -0.05 0.00 0.00 0.00 -0.02 0.06 0.00 -0.00 5 6 0.00 -0.01 0.00 -0.00 0.00 0.04 0.02 0.00 -0.00 6 8 0.07 0.01 -0.00 -0.00 -0.00 0.00 0.18 0.03 0.00 7 8 -0.03 0.03 0.00 0.00 0.00 0.10 -0.08 0.05 -0.00 8 6 -0.04 0.02 -0.00 0.00 -0.00 -0.10 -0.17 -0.08 0.00 9 6 0.02 -0.03 0.00 -0.00 0.00 -0.01 -0.20 -0.10 0.00 10 1 -0.00 -0.10 0.00 -0.00 0.00 0.56 -0.18 -0.04 0.00 11 1 0.06 -0.02 0.00 -0.41 0.20 -0.22 -0.24 -0.11 -0.00 12 1 0.06 -0.02 -0.00 0.41 -0.20 -0.22 -0.24 -0.11 0.00 13 1 -0.06 0.01 0.00 -0.08 0.12 -0.20 -0.22 -0.09 0.00 14 1 -0.06 0.01 -0.00 0.08 -0.12 -0.20 -0.22 -0.09 -0.00 15 1 -0.04 -0.05 0.00 0.00 0.00 -0.07 0.11 0.01 -0.00 16 1 -0.05 -0.05 0.00 0.00 0.00 0.07 -0.02 0.06 -0.00 17 6 0.01 0.04 -0.03 0.03 -0.00 -0.01 0.02 -0.06 0.10 18 1 -0.24 0.21 -0.29 0.04 -0.01 -0.01 -0.10 -0.01 0.33 19 1 0.37 0.24 0.01 0.04 -0.01 -0.01 0.09 -0.22 -0.02 20 1 -0.05 -0.26 0.16 0.03 0.01 0.02 -0.00 -0.20 0.15 21 1 -0.05 -0.26 -0.16 -0.03 -0.01 0.02 -0.00 -0.20 -0.15 22 1 0.37 0.24 -0.01 -0.04 0.01 -0.01 0.09 -0.22 0.02 23 1 -0.24 0.21 0.29 -0.04 0.01 -0.01 -0.10 -0.01 -0.33 13 14 15 A A A Frequencies -- 379.2357 400.8303 455.0273 Red. masses -- 2.7264 3.0780 3.3569 Frc consts -- 0.2310 0.2914 0.4095 IR Inten -- 2.0471 1.2399 0.7460 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.12 -0.14 0.06 -0.09 -0.02 0.01 0.11 2 7 0.02 0.14 -0.00 -0.00 0.00 -0.14 0.17 -0.02 -0.00 3 6 -0.07 -0.01 0.00 0.00 0.00 0.19 0.15 0.04 0.00 4 6 -0.04 -0.05 0.00 -0.00 0.00 0.21 0.12 0.04 0.00 5 6 -0.05 -0.05 0.00 0.00 0.00 0.09 -0.03 -0.10 0.00 6 8 -0.12 -0.07 0.00 0.00 0.00 -0.07 -0.06 -0.12 0.00 7 8 -0.05 -0.00 -0.00 0.00 -0.00 -0.07 -0.15 0.02 -0.00 8 6 0.01 0.14 -0.00 0.00 -0.00 0.01 -0.16 0.14 -0.00 9 6 0.17 0.05 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.00 10 1 0.10 -0.18 0.00 -0.00 0.00 -0.04 -0.06 -0.32 0.00 11 1 0.32 0.08 0.01 0.03 -0.01 0.02 0.24 0.03 0.01 12 1 0.32 0.08 -0.01 -0.03 0.01 0.02 0.24 0.03 -0.01 13 1 0.04 0.14 0.00 0.05 -0.05 0.06 -0.16 0.13 0.01 14 1 0.04 0.14 -0.00 -0.05 0.05 0.06 -0.16 0.13 -0.01 15 1 -0.04 -0.05 -0.00 -0.00 0.00 -0.07 0.23 0.04 -0.00 16 1 -0.15 -0.02 0.00 0.00 0.00 0.60 0.22 0.05 0.00 17 6 0.05 -0.05 0.12 0.14 -0.06 -0.09 -0.02 0.01 -0.11 18 1 -0.03 -0.02 0.26 0.21 -0.09 -0.12 -0.08 0.04 -0.08 19 1 0.21 -0.19 -0.02 0.28 -0.11 -0.15 -0.21 0.09 0.00 20 1 0.02 -0.17 0.29 0.15 -0.02 0.12 -0.03 -0.01 -0.36 21 1 0.02 -0.17 -0.29 -0.15 0.02 0.12 -0.03 -0.01 0.36 22 1 0.21 -0.19 0.02 -0.28 0.11 -0.15 -0.21 0.09 -0.00 23 1 -0.03 -0.02 -0.26 -0.21 0.09 -0.12 -0.08 0.04 0.08 16 17 18 A A A Frequencies -- 510.5632 751.2229 754.0410 Red. masses -- 4.1279 5.1732 6.4930 Frc consts -- 0.6340 1.7201 2.1751 IR Inten -- 11.9723 11.0479 6.2465 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.05 0.03 -0.03 0.05 -0.06 0.05 -0.12 2 7 -0.24 -0.15 0.00 0.00 0.00 0.01 -0.15 -0.09 0.00 3 6 -0.04 0.27 -0.00 -0.00 -0.00 -0.20 0.09 -0.02 -0.00 4 6 0.05 0.17 -0.00 -0.00 0.00 -0.06 0.29 -0.21 -0.00 5 6 -0.00 -0.12 0.00 -0.00 0.00 0.52 0.23 -0.00 0.00 6 8 0.16 -0.10 0.00 0.00 0.00 -0.15 -0.22 -0.09 -0.00 7 8 -0.06 -0.05 0.00 -0.00 -0.00 -0.11 0.12 0.28 -0.00 8 6 -0.05 0.05 -0.00 0.00 -0.00 -0.03 -0.07 0.05 -0.00 9 6 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.08 0.00 10 1 -0.02 -0.14 0.00 0.00 -0.00 0.04 -0.06 0.02 0.00 11 1 0.12 0.02 0.00 -0.05 -0.10 0.06 -0.18 -0.10 -0.01 12 1 0.12 0.02 -0.00 0.05 0.10 0.05 -0.18 -0.10 0.01 13 1 -0.03 0.05 0.01 0.05 -0.18 0.10 -0.19 0.02 -0.00 14 1 -0.03 0.05 -0.01 -0.05 0.18 0.10 -0.19 0.02 0.00 15 1 0.39 0.18 0.00 -0.00 0.00 -0.65 0.40 -0.20 -0.00 16 1 0.13 0.29 -0.00 0.00 0.00 0.16 -0.04 -0.03 0.00 17 6 0.03 -0.02 0.05 -0.03 0.03 0.05 -0.06 0.05 0.13 18 1 0.21 -0.12 -0.12 -0.06 0.05 0.05 0.04 -0.00 0.02 19 1 0.16 -0.03 0.01 -0.08 0.05 0.08 0.01 0.05 0.11 20 1 0.06 0.13 0.29 -0.03 -0.01 -0.05 -0.04 0.13 0.26 21 1 0.06 0.13 -0.29 0.03 0.01 -0.05 -0.04 0.13 -0.26 22 1 0.16 -0.03 -0.01 0.08 -0.05 0.08 0.01 0.05 -0.11 23 1 0.21 -0.12 0.12 0.06 -0.05 0.05 0.04 -0.00 -0.02 19 20 21 A A A Frequencies -- 813.3429 845.4520 888.2092 Red. masses -- 1.1119 3.6639 2.6811 Frc consts -- 0.4334 1.5430 1.2462 IR Inten -- 0.2463 18.9537 1.0330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.06 -0.10 0.20 -0.02 0.04 -0.09 2 7 0.00 0.00 0.00 -0.01 0.11 0.00 0.04 -0.06 -0.00 3 6 -0.00 0.00 0.01 -0.16 0.15 0.00 0.06 -0.03 -0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.06 -0.00 -0.02 0.05 0.00 5 6 -0.00 -0.00 -0.03 0.01 -0.05 0.00 -0.09 -0.06 -0.00 6 8 -0.00 0.00 0.01 -0.03 -0.07 -0.00 0.02 -0.06 0.00 7 8 -0.00 0.00 0.03 -0.01 0.18 -0.00 -0.15 0.11 -0.00 8 6 0.00 -0.00 -0.07 0.07 -0.05 0.00 0.09 -0.13 0.00 9 6 0.00 -0.00 -0.04 0.05 -0.02 0.00 0.15 0.03 -0.00 10 1 -0.00 0.00 0.18 0.17 0.36 -0.00 0.34 0.64 -0.00 11 1 -0.22 -0.37 0.18 -0.21 -0.06 -0.02 -0.24 -0.01 -0.04 12 1 0.22 0.37 0.18 -0.21 -0.06 0.02 -0.24 -0.01 0.04 13 1 -0.12 -0.44 0.23 -0.09 -0.07 -0.01 -0.13 -0.15 -0.01 14 1 0.12 0.44 0.23 -0.09 -0.07 0.01 -0.13 -0.15 0.01 15 1 0.00 0.00 0.05 0.20 -0.05 -0.00 0.02 0.05 -0.00 16 1 -0.00 -0.00 -0.02 -0.33 0.14 -0.00 0.22 -0.02 0.00 17 6 0.00 -0.00 -0.00 0.06 -0.10 -0.20 -0.02 0.04 0.09 18 1 0.00 -0.00 -0.00 0.08 -0.10 -0.14 -0.05 0.06 0.06 19 1 0.01 -0.00 -0.01 0.10 -0.16 -0.25 -0.07 0.10 0.14 20 1 0.00 0.00 0.00 0.06 -0.08 -0.12 -0.02 0.01 -0.00 21 1 -0.00 -0.00 0.00 0.06 -0.08 0.12 -0.02 0.01 0.00 22 1 -0.01 0.00 -0.01 0.10 -0.16 0.25 -0.07 0.10 -0.14 23 1 -0.00 0.00 -0.00 0.08 -0.10 0.14 -0.05 0.06 -0.06 22 23 24 A A A Frequencies -- 913.5794 990.0098 995.9590 Red. masses -- 2.1717 4.4398 1.2008 Frc consts -- 1.0679 2.5639 0.7018 IR Inten -- 4.6477 6.8537 45.7749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 -0.01 0.03 0.01 -0.01 0.03 2 7 0.00 -0.00 0.02 -0.06 0.01 0.00 -0.00 0.00 -0.02 3 6 0.00 0.00 0.17 0.04 0.06 0.00 0.00 -0.00 -0.12 4 6 0.00 -0.00 -0.22 0.22 -0.21 0.00 0.00 -0.00 -0.01 5 6 -0.00 0.00 0.14 -0.04 0.12 0.00 -0.00 0.00 -0.01 6 8 0.00 -0.00 -0.03 -0.03 0.21 -0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 -0.03 -0.12 -0.17 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.11 -0.14 0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.13 0.14 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.01 0.18 0.27 -0.00 0.00 0.00 0.00 11 1 0.01 0.02 -0.01 0.10 0.16 -0.02 -0.00 -0.00 0.00 12 1 -0.01 -0.02 -0.01 0.10 0.16 0.02 0.00 0.00 0.00 13 1 0.02 0.01 -0.00 -0.17 -0.17 0.01 -0.01 0.00 -0.00 14 1 -0.02 -0.01 -0.00 -0.17 -0.17 -0.01 0.01 -0.00 -0.00 15 1 -0.00 0.00 0.88 0.53 -0.21 -0.00 0.00 -0.00 0.60 16 1 0.00 -0.00 -0.31 -0.16 0.04 -0.00 -0.00 0.00 0.78 17 6 0.01 -0.02 -0.04 -0.01 -0.01 -0.03 -0.01 0.01 0.03 18 1 0.03 -0.03 -0.03 0.06 -0.05 -0.06 -0.01 0.01 -0.02 19 1 0.04 -0.03 -0.05 0.05 -0.05 -0.08 -0.02 0.05 0.05 20 1 0.02 0.01 0.03 -0.00 0.05 0.09 -0.01 0.02 -0.01 21 1 -0.02 -0.01 0.03 -0.00 0.05 -0.09 0.01 -0.02 -0.01 22 1 -0.04 0.03 -0.05 0.05 -0.05 0.08 0.02 -0.05 0.05 23 1 -0.03 0.03 -0.03 0.06 -0.05 0.06 0.01 -0.01 -0.02 25 26 27 A A A Frequencies -- 1046.0448 1060.6025 1072.7648 Red. masses -- 2.9642 1.6567 2.5593 Frc consts -- 1.9110 1.0980 1.7353 IR Inten -- 17.8936 15.9729 237.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.03 -0.09 0.11 -0.04 -0.06 0.01 0.10 2 7 0.03 -0.04 -0.00 -0.00 0.00 0.13 -0.11 0.10 -0.00 3 6 -0.03 0.07 -0.00 0.00 -0.00 -0.01 0.18 -0.13 0.00 4 6 0.06 -0.11 0.00 0.00 0.00 0.01 0.04 0.07 -0.00 5 6 -0.10 0.02 0.00 -0.00 0.00 -0.00 0.04 0.01 0.00 6 8 -0.01 0.07 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 -0.15 0.04 -0.00 -0.00 0.00 0.00 -0.12 -0.01 0.00 8 6 0.27 0.03 -0.00 0.00 0.00 0.00 0.10 0.01 -0.00 9 6 -0.13 -0.09 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 10 1 -0.22 -0.40 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 11 1 0.06 -0.12 0.05 -0.00 -0.00 0.00 -0.03 -0.06 0.01 12 1 0.06 -0.12 -0.05 0.00 0.00 0.00 -0.03 -0.06 -0.01 13 1 0.41 0.13 -0.04 -0.00 0.00 -0.00 0.07 0.04 -0.01 14 1 0.41 0.13 0.04 0.00 -0.00 -0.00 0.07 0.04 0.01 15 1 0.38 -0.10 0.00 -0.00 0.00 -0.02 -0.22 0.06 -0.00 16 1 -0.05 0.07 0.00 0.00 -0.00 0.06 0.23 -0.12 -0.00 17 6 0.01 -0.00 0.03 0.09 -0.11 -0.04 -0.06 0.01 -0.10 18 1 -0.02 0.02 -0.03 -0.12 0.03 -0.23 0.12 -0.08 0.07 19 1 -0.05 0.07 0.10 -0.19 0.24 0.27 0.19 -0.22 -0.32 20 1 0.01 -0.02 -0.09 0.08 -0.15 -0.46 -0.04 0.13 0.36 21 1 0.01 -0.02 0.09 -0.08 0.15 -0.46 -0.04 0.13 -0.36 22 1 -0.05 0.07 -0.10 0.19 -0.24 0.27 0.19 -0.22 0.32 23 1 -0.02 0.02 0.03 0.12 -0.03 -0.23 0.12 -0.08 -0.07 28 29 30 A A A Frequencies -- 1110.0787 1135.9455 1175.4755 Red. masses -- 1.2294 2.1874 1.4444 Frc consts -- 0.8926 1.6630 1.1759 IR Inten -- 3.0668 7.7381 6.8346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.03 0.00 -0.00 -0.00 -0.06 -0.08 -0.03 2 7 -0.00 0.00 0.03 0.00 -0.00 0.00 0.08 0.07 -0.00 3 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.02 0.00 4 6 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.02 0.01 -0.00 0.04 0.01 -0.00 6 8 -0.00 0.00 0.00 0.00 0.05 -0.00 -0.00 -0.01 0.00 7 8 -0.00 -0.00 0.00 0.01 -0.11 0.00 -0.02 -0.01 -0.00 8 6 0.00 -0.00 -0.00 -0.02 0.22 -0.00 0.01 -0.00 0.00 9 6 -0.00 -0.00 0.00 0.07 -0.18 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.24 0.42 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.48 -0.21 -0.08 0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.48 -0.21 0.08 0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.21 0.02 -0.02 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.21 -0.02 -0.02 -0.00 0.00 15 1 0.00 0.00 0.03 0.06 -0.02 0.00 -0.20 -0.00 0.00 16 1 0.00 0.00 0.10 -0.04 0.00 0.00 -0.10 0.01 0.00 17 6 0.07 0.06 -0.03 0.00 -0.00 0.00 -0.06 -0.08 0.03 18 1 -0.20 0.17 0.45 0.00 -0.00 -0.02 0.19 -0.16 -0.40 19 1 -0.10 -0.24 -0.19 -0.00 0.01 0.01 0.09 0.24 0.21 20 1 0.00 -0.30 -0.16 0.00 0.00 -0.01 0.01 0.32 0.14 21 1 -0.00 0.30 -0.16 0.00 0.00 0.01 0.01 0.32 -0.14 22 1 0.10 0.24 -0.19 -0.00 0.01 -0.01 0.09 0.24 -0.21 23 1 0.20 -0.17 0.45 0.00 -0.00 0.02 0.19 -0.16 0.40 31 32 33 A A A Frequencies -- 1178.0391 1189.7889 1214.7571 Red. masses -- 1.5502 2.4211 3.2319 Frc consts -- 1.2675 2.0193 2.8099 IR Inten -- 3.0933 364.6616 16.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.05 0.00 -0.02 0.05 0.04 -0.17 2 7 -0.00 -0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.33 3 6 -0.00 0.00 -0.00 -0.02 0.09 -0.00 0.00 -0.00 -0.10 4 6 0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 0.02 5 6 0.00 0.00 0.01 0.26 0.07 -0.00 -0.00 -0.00 0.01 6 8 -0.00 -0.00 -0.00 -0.03 -0.02 0.00 0.00 0.00 -0.00 7 8 -0.00 -0.00 -0.05 -0.15 -0.06 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 0.17 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.12 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 0.25 0.01 0.02 -0.00 -0.00 -0.00 -0.00 11 1 -0.16 -0.36 0.11 0.00 -0.01 0.01 0.00 0.00 -0.00 12 1 0.16 0.36 0.11 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 1 -0.35 0.37 -0.14 -0.13 -0.01 -0.01 0.00 -0.00 0.00 14 1 0.35 -0.37 -0.14 -0.13 -0.01 0.01 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.01 -0.75 -0.02 -0.00 0.00 0.00 -0.06 16 1 -0.00 0.00 -0.00 -0.28 0.08 0.00 0.00 0.00 0.23 17 6 -0.00 -0.00 -0.00 0.05 0.00 0.02 -0.05 -0.04 -0.17 18 1 0.00 -0.00 0.00 -0.12 0.09 0.08 0.21 -0.18 0.01 19 1 0.00 -0.00 -0.00 -0.10 0.01 0.06 0.21 -0.17 -0.31 20 1 -0.00 -0.00 0.00 0.02 -0.13 -0.20 -0.03 0.09 0.35 21 1 0.00 0.00 0.00 0.02 -0.13 0.20 0.03 -0.09 0.35 22 1 -0.00 0.00 -0.00 -0.10 0.01 -0.06 -0.21 0.17 -0.31 23 1 -0.00 0.00 0.00 -0.12 0.09 -0.08 -0.21 0.18 0.01 34 35 36 A A A Frequencies -- 1296.3701 1299.2843 1317.3651 Red. masses -- 1.1001 2.1321 1.9846 Frc consts -- 1.0893 2.1206 2.0292 IR Inten -- 0.9415 70.8215 186.6152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.07 -0.07 -0.02 -0.04 0.04 0.01 2 7 0.00 -0.00 0.00 -0.14 0.14 -0.00 0.10 -0.04 0.00 3 6 0.00 0.00 -0.00 0.00 -0.14 0.00 -0.13 -0.01 0.00 4 6 0.00 -0.00 -0.00 -0.01 0.09 -0.00 -0.12 -0.01 -0.00 5 6 -0.00 -0.00 -0.00 0.07 0.02 -0.00 0.17 0.05 -0.00 6 8 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 7 8 0.00 0.00 0.03 -0.03 -0.01 0.00 -0.04 -0.04 0.00 8 6 -0.00 0.00 0.02 0.02 0.00 0.00 0.04 0.02 -0.00 9 6 0.00 -0.00 -0.08 -0.00 0.00 -0.00 -0.01 0.01 -0.00 10 1 -0.00 0.00 0.11 -0.01 -0.01 0.00 -0.02 -0.02 0.00 11 1 -0.09 -0.21 0.05 0.01 -0.01 0.01 0.01 -0.02 0.02 12 1 0.09 0.21 0.05 0.01 -0.01 -0.01 0.01 -0.02 -0.02 13 1 0.64 0.15 0.01 -0.09 -0.02 0.00 -0.21 -0.04 0.00 14 1 -0.64 -0.15 0.01 -0.09 -0.02 -0.00 -0.21 -0.04 -0.00 15 1 -0.00 -0.00 0.00 0.59 0.12 -0.00 0.57 0.02 -0.00 16 1 -0.00 0.00 0.00 0.10 -0.14 -0.00 0.61 0.03 -0.00 17 6 -0.00 -0.00 -0.00 0.07 -0.07 0.02 -0.04 0.04 -0.01 18 1 0.00 -0.00 -0.00 -0.18 0.10 -0.16 0.11 -0.06 0.06 19 1 0.00 0.00 -0.00 -0.17 0.14 0.23 0.10 -0.06 -0.11 20 1 -0.00 0.00 0.00 0.07 -0.02 -0.27 -0.04 -0.01 0.11 21 1 0.00 -0.00 0.00 0.07 -0.02 0.27 -0.04 -0.01 -0.11 22 1 -0.00 -0.00 -0.00 -0.17 0.14 -0.23 0.10 -0.06 0.11 23 1 -0.00 0.00 -0.00 -0.18 0.10 0.16 0.11 -0.06 -0.06 37 38 39 A A A Frequencies -- 1352.3662 1399.4844 1425.6354 Red. masses -- 1.3195 1.3222 1.3742 Frc consts -- 1.4218 1.5257 1.6455 IR Inten -- 3.9578 3.0128 6.0603 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 7 -0.06 0.06 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 3 6 0.01 0.07 -0.00 -0.03 -0.01 0.00 0.01 0.01 -0.00 4 6 -0.01 -0.11 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 5 6 -0.03 -0.01 0.00 0.07 0.01 -0.00 -0.04 -0.00 0.00 6 8 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 8 0.02 0.01 -0.00 -0.04 0.02 -0.00 0.02 -0.01 0.00 8 6 -0.02 -0.01 0.00 -0.10 -0.06 0.00 0.08 0.06 -0.00 9 6 0.00 -0.00 0.00 -0.02 -0.08 0.00 -0.11 -0.09 0.00 10 1 0.01 0.01 -0.00 0.14 0.39 -0.00 0.10 0.51 -0.00 11 1 -0.01 0.01 -0.01 0.19 0.21 -0.15 0.43 0.19 -0.09 12 1 -0.01 0.01 0.01 0.18 0.21 0.15 0.43 0.19 0.09 13 1 0.08 0.02 -0.00 0.51 0.18 -0.07 -0.33 -0.11 0.05 14 1 0.08 0.02 0.00 0.51 0.18 0.07 -0.33 -0.11 -0.05 15 1 -0.35 -0.13 -0.00 0.10 0.03 -0.00 -0.05 -0.02 0.00 16 1 0.87 0.13 -0.00 0.00 -0.02 0.00 0.00 0.01 -0.00 17 6 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.07 0.04 -0.07 0.02 -0.01 0.00 -0.01 0.00 -0.00 19 1 -0.04 0.01 0.04 0.01 -0.00 -0.01 -0.01 0.00 0.00 20 1 0.03 0.02 -0.08 -0.01 -0.01 -0.00 0.00 0.01 0.00 21 1 0.03 0.02 0.08 -0.01 -0.01 0.00 0.00 0.01 -0.00 22 1 -0.04 0.01 -0.04 0.01 -0.00 0.01 -0.01 0.00 -0.00 23 1 -0.07 0.04 0.07 0.02 -0.01 -0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1443.0622 1468.4515 1481.6761 Red. masses -- 1.1419 1.1675 1.0438 Frc consts -- 1.4010 1.4833 1.3501 IR Inten -- 0.1074 1.5651 8.6869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.06 -0.03 0.02 -0.07 0.03 0.03 -0.00 2 7 0.00 -0.00 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 6 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.01 -0.03 0.01 -0.00 0.00 0.00 -0.00 16 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.00 0.01 17 6 0.03 -0.03 -0.06 -0.03 0.02 0.07 -0.03 -0.03 -0.00 18 1 -0.19 0.07 0.30 0.11 -0.03 -0.25 -0.10 0.01 0.32 19 1 -0.22 0.28 0.23 0.30 -0.27 -0.23 0.44 0.16 0.00 20 1 0.04 0.14 0.40 -0.03 -0.02 -0.45 0.04 0.29 -0.29 21 1 -0.04 -0.14 0.40 -0.03 -0.02 0.45 -0.04 -0.29 -0.28 22 1 0.22 -0.28 0.23 0.30 -0.27 0.23 -0.44 -0.16 0.00 23 1 0.19 -0.07 0.30 0.11 -0.03 0.25 0.10 -0.01 0.32 43 44 45 A A A Frequencies -- 1487.5682 1494.6182 1497.0062 Red. masses -- 1.0386 1.0572 1.0462 Frc consts -- 1.3540 1.3914 1.3813 IR Inten -- 7.3439 28.4270 4.7239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 -0.04 0.02 -0.02 0.03 0.02 2 7 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 0.71 -0.00 -0.00 0.00 0.00 0.00 0.01 11 1 0.49 0.02 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.49 -0.02 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.01 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.01 16 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 17 6 -0.00 0.00 -0.00 -0.02 -0.04 -0.02 0.02 -0.03 0.02 18 1 0.00 -0.00 0.00 -0.15 0.03 0.37 -0.38 0.23 -0.22 19 1 -0.00 0.00 0.00 0.39 0.20 0.04 -0.06 -0.28 -0.15 20 1 -0.00 -0.00 0.00 0.05 0.31 -0.20 0.08 0.37 0.05 21 1 0.00 0.00 0.00 0.05 0.31 0.20 -0.08 -0.38 0.04 22 1 0.00 -0.00 0.00 0.39 0.20 -0.04 0.06 0.27 -0.15 23 1 -0.00 0.00 0.00 -0.15 0.03 -0.38 0.38 -0.23 -0.22 46 47 48 A A A Frequencies -- 1498.5116 1513.0646 1517.3591 Red. masses -- 1.0480 1.0595 1.0828 Frc consts -- 1.3865 1.4291 1.4689 IR Inten -- 2.9240 6.2296 5.4293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 2 7 0.00 0.00 0.00 -0.03 0.03 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 4 6 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 6 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 8 6 0.02 0.03 -0.00 -0.00 0.01 -0.00 0.04 -0.06 0.00 9 6 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 10 1 -0.07 -0.28 0.00 0.00 0.02 -0.00 -0.04 -0.17 0.00 11 1 -0.20 0.41 -0.34 0.01 -0.03 0.02 -0.10 0.25 -0.20 12 1 -0.20 0.41 0.34 0.01 -0.03 -0.02 -0.10 0.25 0.20 13 1 0.05 -0.29 0.22 0.02 -0.04 0.03 -0.24 0.42 -0.36 14 1 0.05 -0.29 -0.22 0.02 -0.04 -0.03 -0.24 0.42 0.36 15 1 0.00 0.00 -0.00 -0.04 0.00 0.00 -0.01 -0.00 0.00 16 1 0.00 -0.00 0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 0.38 -0.23 0.17 0.04 -0.02 0.01 19 1 -0.00 0.00 0.00 0.09 0.27 0.15 0.01 0.02 0.01 20 1 -0.00 -0.00 0.00 -0.08 -0.37 -0.13 -0.01 -0.04 -0.01 21 1 -0.00 -0.00 -0.00 -0.08 -0.37 0.13 -0.01 -0.04 0.01 22 1 -0.00 0.00 -0.00 0.09 0.27 -0.15 0.01 0.02 -0.01 23 1 0.00 -0.00 0.00 0.38 -0.23 -0.17 0.04 -0.02 -0.01 49 50 51 A A A Frequencies -- 1676.4541 1759.8733 2933.5148 Red. masses -- 6.0143 10.8364 1.0588 Frc consts -- 9.9591 19.7742 5.3685 IR Inten -- 196.6196 227.6526 43.4889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.04 0.01 2 7 0.05 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.42 -0.16 0.00 0.12 0.06 -0.00 -0.00 -0.00 0.00 4 6 0.44 0.17 -0.00 -0.08 -0.12 0.00 0.00 0.00 -0.00 5 6 -0.10 0.10 -0.00 -0.18 0.72 -0.00 -0.00 0.00 -0.00 6 8 0.03 -0.07 0.00 0.09 -0.46 0.00 0.00 -0.00 0.00 7 8 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.00 0.00 -0.00 8 6 0.01 0.00 -0.00 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 0.03 0.06 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.02 -0.03 0.01 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 0.00 -0.00 0.00 13 1 -0.01 0.01 -0.01 0.12 0.04 0.03 -0.00 0.00 0.00 14 1 -0.01 0.01 0.01 0.12 0.04 -0.03 0.00 -0.00 0.00 15 1 -0.46 0.19 -0.00 0.32 -0.12 0.00 0.00 -0.00 0.00 16 1 0.48 -0.16 0.00 -0.16 0.08 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.04 0.01 18 1 -0.07 0.03 0.04 0.01 -0.01 0.00 -0.34 -0.59 -0.04 19 1 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.01 0.08 -0.09 20 1 0.02 0.07 0.07 0.00 0.00 -0.00 0.13 -0.01 -0.00 21 1 0.02 0.07 -0.07 0.00 0.00 0.00 -0.13 0.01 -0.00 22 1 -0.02 0.00 0.01 0.01 0.01 -0.00 0.01 -0.08 -0.09 23 1 -0.07 0.03 -0.04 0.01 -0.01 -0.00 0.34 0.59 -0.04 52 53 54 A A A Frequencies -- 2938.8289 3035.4347 3050.7516 Red. masses -- 1.0601 1.0349 1.0578 Frc consts -- 5.3947 5.6180 5.8005 IR Inten -- 107.9313 19.3568 14.0259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.00 9 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.01 -0.01 0.00 10 1 -0.00 0.00 -0.00 0.56 -0.19 0.00 -0.11 0.04 -0.00 11 1 0.00 -0.00 -0.00 -0.09 0.31 0.46 -0.01 0.03 0.04 12 1 0.00 -0.00 0.00 -0.09 0.31 -0.46 -0.01 0.03 -0.04 13 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.09 -0.38 -0.58 14 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.09 -0.38 0.58 15 1 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.02 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.34 0.60 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.07 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.11 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 21 1 -0.11 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 1 0.01 -0.07 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.34 0.60 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 3055.2791 3056.0604 3082.9642 Red. masses -- 1.0739 1.0718 1.1068 Frc consts -- 5.9061 5.8980 6.1980 IR Inten -- 16.2572 57.2251 1.3860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 -0.04 -0.02 -0.02 -0.00 0.00 0.00 2 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 10 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.22 -0.31 12 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.22 -0.31 13 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.07 0.34 0.48 14 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.07 -0.34 0.48 15 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 17 6 0.05 0.02 -0.02 -0.05 -0.02 0.02 0.00 -0.00 0.00 18 1 -0.07 -0.13 -0.01 0.06 0.11 0.01 0.00 0.00 0.00 19 1 0.09 -0.20 0.28 -0.09 0.21 -0.30 -0.00 0.00 -0.00 20 1 -0.57 0.11 -0.01 0.58 -0.11 0.01 -0.00 0.00 0.00 21 1 0.58 -0.11 -0.01 0.57 -0.11 -0.01 0.00 -0.00 0.00 22 1 -0.09 0.20 0.29 -0.09 0.21 0.30 0.00 -0.00 -0.00 23 1 0.07 0.13 -0.01 0.06 0.11 -0.01 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 3099.7326 3100.8079 3102.5864 Red. masses -- 1.1006 1.1023 1.1028 Frc consts -- 6.2303 6.2445 6.2543 IR Inten -- 25.1372 13.0841 30.3634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.04 -0.04 -0.04 -0.04 0.03 0.04 2 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.07 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.75 -0.24 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.05 -0.23 -0.35 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.05 -0.23 0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.01 -0.06 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.01 -0.06 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 17 6 -0.00 0.00 -0.00 -0.04 0.03 -0.04 -0.04 0.03 -0.04 18 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 19 1 0.00 -0.00 0.00 0.13 -0.34 0.48 0.13 -0.34 0.47 20 1 0.00 -0.00 -0.00 0.36 -0.06 0.00 0.38 -0.06 -0.00 21 1 0.00 -0.00 0.00 -0.36 0.06 0.00 0.37 -0.06 0.00 22 1 0.00 -0.00 -0.00 -0.13 0.34 0.48 0.13 -0.33 -0.47 23 1 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.03 -0.02 0.01 61 62 63 A A A Frequencies -- 3110.7640 3131.5771 3181.2606 Red. masses -- 1.1056 1.0904 1.0903 Frc consts -- 6.3035 6.3003 6.5013 IR Inten -- 36.4928 7.5997 4.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.09 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.09 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.09 0.34 0.48 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.09 -0.34 0.48 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.04 0.22 0.31 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.04 -0.22 0.31 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 -0.06 0.00 -0.03 0.99 -0.00 16 1 0.00 -0.00 -0.00 -0.07 0.99 -0.00 -0.00 0.07 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 143.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 552.803325 3655.248970 3823.316017 X 1.000000 -0.000039 0.000001 Y 0.000039 1.000000 0.000026 Z -0.000001 -0.000026 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15668 0.02370 0.02265 Rotational constants (GHZ): 3.26471 0.49374 0.47204 1 imaginary frequencies ignored. Zero-point vibrational energy 512676.6 (Joules/Mol) 122.53264 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.66 105.09 130.58 138.22 244.73 (Kelvin) 282.25 352.07 360.65 364.60 378.59 498.86 545.64 576.71 654.68 734.59 1080.84 1084.90 1170.22 1216.42 1277.93 1314.44 1424.40 1432.96 1505.03 1525.97 1543.47 1597.16 1634.37 1691.25 1694.94 1711.84 1747.76 1865.19 1869.38 1895.39 1945.75 2013.55 2051.17 2076.24 2112.77 2131.80 2140.28 2150.42 2153.86 2156.02 2176.96 2183.14 2412.04 2532.07 4220.67 4228.32 4367.31 4389.35 4395.87 4396.99 4435.70 4459.82 4461.37 4463.93 4475.70 4505.64 4577.12 Zero-point correction= 0.195268 (Hartree/Particle) Thermal correction to Energy= 0.206646 Thermal correction to Enthalpy= 0.207590 Thermal correction to Gibbs Free Energy= 0.157277 Sum of electronic and zero-point Energies= -479.703838 Sum of electronic and thermal Energies= -479.692461 Sum of electronic and thermal Enthalpies= -479.691516 Sum of electronic and thermal Free Energies= -479.741830 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.672 40.012 105.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.786 Rotational 0.889 2.981 30.425 Vibrational 127.895 34.050 34.682 Vibration 1 0.594 1.981 5.290 Vibration 2 0.599 1.967 4.070 Vibration 3 0.602 1.956 3.644 Vibration 4 0.603 1.952 3.533 Vibration 5 0.625 1.879 2.434 Vibration 6 0.636 1.845 2.169 Vibration 7 0.660 1.772 1.768 Vibration 8 0.663 1.762 1.726 Vibration 9 0.665 1.757 1.707 Vibration 10 0.670 1.740 1.641 Vibration 11 0.725 1.582 1.181 Vibration 12 0.749 1.514 1.042 Vibration 13 0.767 1.468 0.960 Vibration 14 0.813 1.350 0.781 Vibration 15 0.866 1.227 0.632 Q Log10(Q) Ln(Q) Total Bot 0.454627D-72 -72.342344 -166.574404 Total V=0 0.298340D+18 17.474711 40.237009 Vib (Bot) 0.679137D-86 -86.168043 -198.409251 Vib (Bot) 1 0.525434D+01 0.720518 1.659055 Vib (Bot) 2 0.282233D+01 0.450607 1.037561 Vib (Bot) 3 0.226521D+01 0.355109 0.817668 Vib (Bot) 4 0.213789D+01 0.329985 0.759818 Vib (Bot) 5 0.118476D+01 0.073631 0.169541 Vib (Bot) 6 0.101789D+01 0.007701 0.017733 Vib (Bot) 7 0.799567D+00 -0.097145 -0.223685 Vib (Bot) 8 0.778369D+00 -0.108815 -0.250555 Vib (Bot) 9 0.768938D+00 -0.114108 -0.262744 Vib (Bot) 10 0.737010D+00 -0.132527 -0.305154 Vib (Bot) 11 0.533244D+00 -0.273074 -0.628776 Vib (Bot) 12 0.477017D+00 -0.321466 -0.740203 Vib (Bot) 13 0.444397D+00 -0.352229 -0.811037 Vib (Bot) 14 0.375330D+00 -0.425587 -0.979949 Vib (Bot) 15 0.318875D+00 -0.496380 -1.142957 Vib (V=0) 0.445669D+04 3.649013 8.402162 Vib (V=0) 1 0.577808D+01 0.761783 1.754071 Vib (V=0) 2 0.336627D+01 0.527149 1.213806 Vib (V=0) 3 0.281974D+01 0.450209 1.036644 Vib (V=0) 4 0.269558D+01 0.430652 0.991613 Vib (V=0) 5 0.178595D+01 0.251868 0.579949 Vib (V=0) 6 0.163406D+01 0.213269 0.491070 Vib (V=0) 7 0.144303D+01 0.159276 0.366746 Vib (V=0) 8 0.142513D+01 0.153853 0.354260 Vib (V=0) 9 0.141721D+01 0.151433 0.348687 Vib (V=0) 10 0.139061D+01 0.143205 0.329742 Vib (V=0) 11 0.123099D+01 0.090255 0.207820 Vib (V=0) 12 0.119105D+01 0.075929 0.174832 Vib (V=0) 13 0.116895D+01 0.067794 0.156102 Vib (V=0) 14 0.112520D+01 0.051229 0.117959 Vib (V=0) 15 0.109303D+01 0.038631 0.088951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.672804D+08 7.827889 18.024380 Rotational 0.994969D+06 5.997810 13.810467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002337 0.000001417 0.000012790 2 7 -0.000015752 -0.000009906 -0.000008193 3 6 0.000011529 -0.000008035 0.000020083 4 6 -0.000000120 0.000002403 0.000002082 5 6 0.000001574 -0.000005252 -0.000008076 6 8 0.000000216 0.000001014 0.000001613 7 8 -0.000002071 0.000003723 0.000002019 8 6 0.000000168 -0.000000954 0.000000328 9 6 0.000000433 -0.000000062 0.000000174 10 1 0.000000209 -0.000000220 -0.000000167 11 1 -0.000000095 -0.000000075 -0.000000021 12 1 -0.000000163 -0.000000022 -0.000000211 13 1 0.000000101 -0.000000090 -0.000000057 14 1 0.000000335 -0.000000060 0.000000035 15 1 -0.000004225 0.000001594 -0.000000801 16 1 -0.000005247 0.000003926 -0.000007901 17 6 0.000015828 0.000014556 -0.000006272 18 1 -0.000002535 -0.000002854 -0.000001137 19 1 0.000000800 -0.000001312 0.000000978 20 1 -0.000001403 0.000000807 0.000000830 21 1 -0.000001281 0.000000079 -0.000003686 22 1 0.000000127 0.000000445 -0.000001322 23 1 -0.000000767 -0.000001119 -0.000003086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020083 RMS 0.000005380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017131 RMS 0.000002986 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01533 0.00238 0.00271 0.00401 0.00413 Eigenvalues --- 0.00443 0.01737 0.02003 0.02149 0.02922 Eigenvalues --- 0.03121 0.04342 0.04488 0.04656 0.06085 Eigenvalues --- 0.06116 0.06141 0.06203 0.06207 0.06956 Eigenvalues --- 0.09415 0.10369 0.11952 0.12265 0.12425 Eigenvalues --- 0.12480 0.13113 0.13406 0.14834 0.14873 Eigenvalues --- 0.16145 0.16524 0.16617 0.16945 0.18196 Eigenvalues --- 0.18957 0.19792 0.20579 0.23179 0.23841 Eigenvalues --- 0.25747 0.30039 0.30253 0.30404 0.32312 Eigenvalues --- 0.32814 0.32941 0.33000 0.33409 0.33413 Eigenvalues --- 0.33471 0.33510 0.34274 0.34357 0.35103 Eigenvalues --- 0.35220 0.35265 0.35898 0.36943 0.37510 Eigenvalues --- 0.43794 0.59750 0.83458 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D10 D24 1 0.50553 0.50551 0.48937 0.48935 -0.03803 A9 A7 D22 D6 D11 1 -0.02930 0.02927 -0.02705 0.02702 0.02700 Angle between quadratic step and forces= 70.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013689 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76236 -0.00000 0.00000 -0.00004 -0.00004 2.76233 R2 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R3 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R4 2.08297 0.00000 0.00000 0.00001 0.00001 2.08299 R5 2.70690 0.00001 0.00000 0.00003 0.00003 2.70693 R6 2.76240 -0.00002 0.00000 -0.00007 -0.00007 2.76233 R7 2.51805 -0.00000 0.00000 -0.00001 -0.00001 2.51803 R8 2.05525 -0.00000 0.00000 -0.00001 -0.00001 2.05524 R9 2.79555 -0.00000 0.00000 -0.00001 -0.00001 2.79554 R10 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R11 2.28502 0.00000 0.00000 0.00001 0.00001 2.28502 R12 2.55671 -0.00000 0.00000 -0.00002 -0.00002 2.55669 R13 2.73394 0.00000 0.00000 0.00001 0.00001 2.73394 R14 2.85914 0.00000 0.00000 -0.00000 -0.00000 2.85914 R15 2.06240 0.00000 0.00000 -0.00000 -0.00000 2.06240 R16 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R17 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R18 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R19 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R20 2.08297 0.00000 0.00000 0.00002 0.00002 2.08299 R21 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R22 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 A1 1.90020 0.00000 0.00000 0.00003 0.00003 1.90022 A2 1.91497 0.00000 0.00000 0.00002 0.00002 1.91499 A3 1.97978 0.00000 0.00000 0.00002 0.00002 1.97980 A4 1.88820 -0.00000 0.00000 -0.00001 -0.00001 1.88819 A5 1.88864 -0.00000 0.00000 -0.00004 -0.00004 1.88860 A6 1.88989 -0.00000 0.00000 -0.00001 -0.00001 1.88988 A7 1.97961 0.00000 0.00000 0.00002 0.00002 1.97963 A8 1.96397 0.00000 0.00000 0.00002 0.00002 1.96400 A9 1.97964 -0.00000 0.00000 -0.00000 -0.00000 1.97963 A10 2.18848 -0.00001 0.00000 -0.00006 -0.00006 2.18842 A11 2.02254 -0.00000 0.00000 -0.00004 -0.00004 2.02250 A12 2.07216 0.00001 0.00000 0.00010 0.00010 2.07226 A13 2.10958 0.00001 0.00000 0.00004 0.00004 2.10962 A14 2.13387 -0.00001 0.00000 -0.00007 -0.00007 2.13379 A15 2.03974 0.00000 0.00000 0.00003 0.00003 2.03977 A16 2.19965 -0.00000 0.00000 -0.00002 -0.00002 2.19963 A17 1.92882 0.00000 0.00000 0.00002 0.00002 1.92884 A18 2.15471 -0.00000 0.00000 0.00000 0.00000 2.15471 A19 2.02464 0.00000 0.00000 0.00000 0.00000 2.02464 A20 1.88011 0.00000 0.00000 0.00000 0.00000 1.88011 A21 1.89450 -0.00000 0.00000 -0.00000 -0.00000 1.89450 A22 1.89450 0.00000 0.00000 -0.00000 -0.00000 1.89450 A23 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A24 1.95674 -0.00000 0.00000 0.00000 0.00000 1.95675 A25 1.87963 0.00000 0.00000 -0.00000 -0.00000 1.87963 A26 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A27 1.93857 -0.00000 0.00000 0.00000 0.00000 1.93857 A28 1.93857 -0.00000 0.00000 -0.00000 -0.00000 1.93857 A29 1.88963 -0.00000 0.00000 0.00000 0.00000 1.88963 A30 1.88963 -0.00000 0.00000 -0.00000 -0.00000 1.88963 A31 1.89270 0.00000 0.00000 0.00000 0.00000 1.89270 A32 1.97978 0.00000 0.00000 0.00002 0.00002 1.97980 A33 1.91497 0.00000 0.00000 0.00002 0.00002 1.91499 A34 1.90020 -0.00000 0.00000 0.00002 0.00002 1.90022 A35 1.88990 -0.00000 0.00000 -0.00002 -0.00002 1.88988 A36 1.88863 -0.00000 0.00000 -0.00003 -0.00003 1.88860 A37 1.88820 -0.00000 0.00000 -0.00002 -0.00002 1.88819 D1 -2.97185 -0.00000 0.00000 0.00006 0.00006 -2.97179 D2 1.03463 0.00000 0.00000 0.00003 0.00003 1.03466 D3 -0.90846 -0.00000 0.00000 0.00007 0.00007 -0.90839 D4 3.09803 0.00000 0.00000 0.00003 0.00003 3.09806 D5 1.20752 -0.00000 0.00000 0.00008 0.00008 1.20760 D6 -1.06919 0.00000 0.00000 0.00004 0.00004 -1.06914 D7 -1.13464 0.00000 0.00000 0.00019 0.00019 -1.13445 D8 2.00714 -0.00001 0.00000 0.00001 0.00001 2.00714 D9 1.13421 0.00000 0.00000 0.00024 0.00024 1.13445 D10 -2.00720 -0.00000 0.00000 0.00006 0.00006 -2.00714 D11 1.06946 -0.00000 0.00000 -0.00031 -0.00031 1.06914 D12 -3.09775 -0.00000 0.00000 -0.00031 -0.00031 -3.09806 D13 -1.03435 -0.00000 0.00000 -0.00031 -0.00031 -1.03466 D14 -1.20723 -0.00000 0.00000 -0.00036 -0.00036 -1.20760 D15 0.90875 -0.00000 0.00000 -0.00036 -0.00036 0.90839 D16 2.97215 -0.00000 0.00000 -0.00036 -0.00036 2.97179 D17 -3.14146 -0.00000 0.00000 -0.00013 -0.00013 -3.14159 D18 0.00010 -0.00000 0.00000 -0.00010 -0.00010 -0.00000 D19 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D20 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D21 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D22 -3.14155 -0.00000 0.00000 -0.00005 -0.00005 3.14159 D23 -3.14153 -0.00000 0.00000 -0.00006 -0.00006 3.14159 D24 0.00007 -0.00000 0.00000 -0.00008 -0.00008 -0.00001 D25 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D26 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 D27 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -1.01921 0.00000 0.00000 0.00001 0.00001 -1.01920 D29 1.01917 -0.00000 0.00000 0.00001 0.00001 1.01918 D30 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 -1.05402 -0.00000 0.00000 -0.00001 -0.00001 -1.05404 D32 1.05405 -0.00000 0.00000 -0.00001 -0.00001 1.05404 D33 1.05839 -0.00000 0.00000 -0.00001 -0.00001 1.05838 D34 -3.13724 -0.00000 0.00000 -0.00001 -0.00001 -3.13725 D35 -1.02917 -0.00000 0.00000 -0.00001 -0.00001 -1.02918 D36 -1.05836 0.00000 0.00000 -0.00001 -0.00001 -1.05838 D37 1.02919 0.00000 0.00000 -0.00001 -0.00001 1.02918 D38 3.13726 0.00000 0.00000 -0.00001 -0.00001 3.13725 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-4.702702D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,23) 1.1023 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4324 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4618 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3325 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0876 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4793 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0834 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2092 -DE/DX = 0.0 ! ! R12 R(5,7) 1.353 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4467 -DE/DX = 0.0 ! ! R14 R(8,9) 1.513 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0914 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0914 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0915 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1023 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0906 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,21) 108.8733 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.7199 -DE/DX = 0.0 ! ! A3 A(2,1,23) 113.4332 -DE/DX = 0.0 ! ! A4 A(21,1,22) 108.186 -DE/DX = 0.0 ! ! A5 A(21,1,23) 108.2113 -DE/DX = 0.0 ! ! A6 A(22,1,23) 108.2829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4231 -DE/DX = 0.0 ! ! A8 A(1,2,17) 112.5274 -DE/DX = 0.0 ! ! A9 A(3,2,17) 113.4247 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.3907 -DE/DX = 0.0 ! ! A11 A(2,3,16) 115.8831 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.7262 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8701 -DE/DX = 0.0 ! ! A14 A(3,4,15) 122.2617 -DE/DX = 0.0 ! ! A15 A(5,4,15) 116.8682 -DE/DX = 0.0 ! ! A16 A(4,5,6) 126.0308 -DE/DX = 0.0 ! ! A17 A(4,5,7) 110.5133 -DE/DX = 0.0 ! ! A18 A(6,5,7) 123.4558 -DE/DX = 0.0 ! ! A19 A(5,7,8) 116.0034 -DE/DX = 0.0 ! ! A20 A(7,8,9) 107.7224 -DE/DX = 0.0 ! ! A21 A(7,8,13) 108.5467 -DE/DX = 0.0 ! ! A22 A(7,8,14) 108.5466 -DE/DX = 0.0 ! ! A23 A(9,8,13) 112.1133 -DE/DX = 0.0 ! ! A24 A(9,8,14) 112.1132 -DE/DX = 0.0 ! ! A25 A(13,8,14) 107.6951 -DE/DX = 0.0 ! ! A26 A(8,9,10) 109.6288 -DE/DX = 0.0 ! ! A27 A(8,9,11) 111.0716 -DE/DX = 0.0 ! ! A28 A(8,9,12) 111.0718 -DE/DX = 0.0 ! ! A29 A(10,9,11) 108.2679 -DE/DX = 0.0 ! ! A30 A(10,9,12) 108.2679 -DE/DX = 0.0 ! ! A31 A(11,9,12) 108.4438 -DE/DX = 0.0 ! ! A32 A(2,17,18) 113.4333 -DE/DX = 0.0 ! ! A33 A(2,17,19) 109.7198 -DE/DX = 0.0 ! ! A34 A(2,17,20) 108.8735 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.2834 -DE/DX = 0.0 ! ! A36 A(18,17,20) 108.2105 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.186 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -170.2746 -DE/DX = 0.0 ! ! D2 D(21,1,2,17) 59.28 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -52.0506 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 177.504 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 69.1856 -DE/DX = 0.0 ! ! D6 D(23,1,2,17) -61.2598 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -65.01 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 115.0005 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 64.9855 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) -115.004 -DE/DX = 0.0 ! ! D11 D(1,2,17,18) 61.2753 -DE/DX = 0.0 ! ! D12 D(1,2,17,19) -177.4878 -DE/DX = 0.0 ! ! D13 D(1,2,17,20) -59.2637 -DE/DX = 0.0 ! ! D14 D(3,2,17,18) -69.1693 -DE/DX = 0.0 ! ! D15 D(3,2,17,19) 52.0676 -DE/DX = 0.0 ! ! D16 D(3,2,17,20) 170.2918 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.9923 -DE/DX = 0.0 ! ! D18 D(2,3,4,15) 0.0059 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D20 D(16,3,4,15) 179.9951 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0017 -DE/DX = 0.0 ! ! D22 D(3,4,5,7) 180.0025 -DE/DX = 0.0 ! ! D23 D(15,4,5,6) 180.0034 -DE/DX = 0.0 ! ! D24 D(15,4,5,7) 0.0042 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -180.001 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) -0.0003 -DE/DX = 0.0 ! ! D27 D(5,7,8,9) 179.9988 -DE/DX = 0.0 ! ! D28 D(5,7,8,13) -58.3963 -DE/DX = 0.0 ! ! D29 D(5,7,8,14) 58.394 -DE/DX = 0.0 ! ! D30 D(7,8,9,10) 180.0008 -DE/DX = 0.0 ! ! D31 D(7,8,9,11) -60.3912 -DE/DX = 0.0 ! ! D32 D(7,8,9,12) 60.3926 -DE/DX = 0.0 ! ! D33 D(13,8,9,10) 60.6412 -DE/DX = 0.0 ! ! D34 D(13,8,9,11) -179.7507 -DE/DX = 0.0 ! ! D35 D(13,8,9,12) -58.967 -DE/DX = 0.0 ! ! D36 D(14,8,9,10) -60.6398 -DE/DX = 0.0 ! ! D37 D(14,8,9,11) 58.9682 -DE/DX = 0.0 ! ! D38 D(14,8,9,12) 179.752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.970075D+00 0.246568D+01 0.822464D+01 x -0.138194D+00 -0.351254D+00 -0.117166D+01 y -0.791604D+00 -0.201206D+01 -0.671150D+01 z -0.543425D+00 -0.138125D+01 -0.460735D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.105461D+03 0.156276D+02 0.173881D+02 aniso 0.522768D+02 0.774662D+01 0.861928D+01 xx 0.133837D+03 0.198326D+02 0.220668D+02 yx -0.151692D+02 -0.224784D+01 -0.250106D+01 yy 0.955833D+02 0.141640D+02 0.157596D+02 zx 0.691942D+01 0.102535D+01 0.114086D+01 zy 0.323536D+01 0.479431D+00 0.533439D+00 zz 0.869613D+02 0.128863D+02 0.143380D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02324396 0.01495929 -0.04718687 7 -0.14302837 2.41243773 -1.41408207 6 2.27030472 3.27748963 -2.28287671 6 4.19058662 3.96609756 -0.80677120 6 6.60853130 4.83311209 -1.90990647 8 7.08467321 5.00386579 -4.13823086 8 8.27293236 5.42986140 -0.06317754 6 10.72391786 6.30866897 -0.89671539 6 12.28578283 6.86870981 1.43171549 1 14.15502287 7.53895944 0.86811853 1 11.39709759 8.32778121 2.58750573 1 12.52672995 5.17738947 2.58751836 1 11.58001256 4.84651710 -2.07260847 1 10.45588723 7.98165432 -2.07263584 1 4.06865006 3.92246689 1.23638165 1 2.51149702 3.36404411 -4.32209103 6 -1.57347397 4.33992755 -0.04680482 1 -0.75066583 4.82457843 1.80437492 1 -1.67961001 6.05986529 -1.17745956 1 -3.49483783 3.65214732 0.26151303 1 -1.94399912 -0.67473759 0.26064429 1 0.98779879 -1.38045283 -1.17787389 1 0.91973721 0.16318694 1.80418990 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.970075D+00 0.246568D+01 0.822464D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.970075D+00 0.246568D+01 0.822464D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.105461D+03 0.156276D+02 0.173881D+02 aniso 0.522768D+02 0.774662D+01 0.861928D+01 xx 0.133027D+03 0.197126D+02 0.219333D+02 yx 0.180485D+02 0.267451D+01 0.297579D+01 yy 0.891648D+02 0.132129D+02 0.147013D+02 zx 0.281549D+01 0.417213D+00 0.464212D+00 zy 0.101021D+01 0.149697D+00 0.166561D+00 zz 0.941895D+02 0.139574D+02 0.155297D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\24-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H13O2N\\0,1\C,-0.0079931749,0.0167552665,0.022200022 9\N,0.1270166701,-0.1154769532,1.4717129209\C,1.4870878795,-0.09785708 52,1.9208761121\C,2.4059140765,-1.0198546124,1.6358952632\C,3.78613705 45,-0.9018186835,2.1550260797\O,4.2095380234,-0.0101484603,2.853430015 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TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 1 hours 5 minutes 32.9 seconds. Elapsed time: 0 days 0 hours 4 minutes 7.7 seconds. File lengths (MBytes): RWF= 235 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun May 24 12:43:42 2026.