Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672871/Gau-19312.inp" -scrdir="/scratch/webmo-13362/672871/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19313. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C9H11O2N UW-Bootcamp ethyl 4-aminobenzoate ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.4152 B2 1.37456 B3 1.36435 B4 1.34525 B5 1.34268 B6 1.34361 B7 1.34358 B8 1.34476 B9 1.10367 B10 1.10399 B11 1.37779 B12 1.0195 B13 1.01947 B14 1.10399 B15 1.10393 B16 1.21336 B17 1.53409 B18 1.11465 B19 1.11462 B20 1.11467 B21 1.11807 B22 1.1181 A1 117.71074 A2 121.83302 A3 120.75632 A4 119.92311 A5 121.11797 A6 118.4329 A7 119.46592 A8 122.13559 A9 119.35736 A10 120.77785 A11 114.59866 A12 114.59332 A13 119.55173 A14 117.84693 A15 119.34761 A16 108.59462 A17 110.92745 A18 111.05906 A19 111.04918 A20 109.37259 A21 109.32865 D1 179.59899 D2 -179.94151 D3 179.99523 D4 0.09636 D5 -0.23595 D6 0.04556 D7 179.93627 D8 179.95836 D9 -179.88126 D10 155.33045 D11 23.80997 D12 179.80588 D13 -179.92521 D14 -0.08686 D15 -179.22357 D16 -179.96301 D17 -60.03871 D18 60.11002 D19 -59.45205 D20 60.91756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4152 estimate D2E/DX2 ! ! R2 R(1,18) 1.5341 estimate D2E/DX2 ! ! R3 R(1,22) 1.1181 estimate D2E/DX2 ! ! R4 R(1,23) 1.1181 estimate D2E/DX2 ! ! R5 R(2,3) 1.3746 estimate D2E/DX2 ! ! R6 R(3,4) 1.3643 estimate D2E/DX2 ! ! R7 R(3,17) 1.2134 estimate D2E/DX2 ! ! R8 R(4,5) 1.3452 estimate D2E/DX2 ! ! R9 R(4,9) 1.3448 estimate D2E/DX2 ! ! R10 R(5,6) 1.3427 estimate D2E/DX2 ! ! R11 R(5,16) 1.1039 estimate D2E/DX2 ! ! R12 R(6,7) 1.3436 estimate D2E/DX2 ! ! R13 R(6,15) 1.104 estimate D2E/DX2 ! ! R14 R(7,8) 1.3436 estimate D2E/DX2 ! ! R15 R(7,12) 1.3778 estimate D2E/DX2 ! ! R16 R(8,9) 1.3426 estimate D2E/DX2 ! ! R17 R(8,11) 1.104 estimate D2E/DX2 ! ! R18 R(9,10) 1.1037 estimate D2E/DX2 ! ! R19 R(12,13) 1.0195 estimate D2E/DX2 ! ! R20 R(12,14) 1.0195 estimate D2E/DX2 ! ! R21 R(18,19) 1.1146 estimate D2E/DX2 ! ! R22 R(18,20) 1.1146 estimate D2E/DX2 ! ! R23 R(18,21) 1.1147 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.5946 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.3726 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.3286 estimate D2E/DX2 ! ! A4 A(18,1,22) 109.7675 estimate D2E/DX2 ! ! A5 A(18,1,23) 109.8609 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.8937 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.7107 estimate D2E/DX2 ! ! A8 A(2,3,4) 121.833 estimate D2E/DX2 ! ! A9 A(2,3,17) 118.8192 estimate D2E/DX2 ! ! A10 A(4,3,17) 119.3476 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.7563 estimate D2E/DX2 ! ! A12 A(3,4,9) 119.7777 estimate D2E/DX2 ! ! A13 A(5,4,9) 119.4659 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.9231 estimate D2E/DX2 ! ! A15 A(4,5,16) 122.23 estimate D2E/DX2 ! ! A16 A(6,5,16) 117.8469 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.118 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.3303 estimate D2E/DX2 ! ! A19 A(7,6,15) 119.5517 estimate D2E/DX2 ! ! A20 A(6,7,8) 118.4329 estimate D2E/DX2 ! ! A21 A(6,7,12) 120.7779 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.7883 estimate D2E/DX2 ! ! A23 A(7,8,9) 121.0777 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.5649 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.3574 estimate D2E/DX2 ! ! A26 A(4,9,8) 119.982 estimate D2E/DX2 ! ! A27 A(4,9,10) 122.1356 estimate D2E/DX2 ! ! A28 A(8,9,10) 117.8825 estimate D2E/DX2 ! ! A29 A(7,12,13) 114.5987 estimate D2E/DX2 ! ! A30 A(7,12,14) 114.5933 estimate D2E/DX2 ! ! A31 A(13,12,14) 112.0128 estimate D2E/DX2 ! ! A32 A(1,18,19) 110.9275 estimate D2E/DX2 ! ! A33 A(1,18,20) 111.0591 estimate D2E/DX2 ! ! A34 A(1,18,21) 111.0492 estimate D2E/DX2 ! ! A35 A(19,18,20) 107.8472 estimate D2E/DX2 ! ! A36 A(19,18,21) 107.8545 estimate D2E/DX2 ! ! A37 A(20,18,21) 107.9608 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -179.2236 estimate D2E/DX2 ! ! D2 D(22,1,2,3) -59.4521 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 60.9176 estimate D2E/DX2 ! ! D4 D(2,1,18,19) -179.963 estimate D2E/DX2 ! ! D5 D(2,1,18,20) -60.0387 estimate D2E/DX2 ! ! D6 D(2,1,18,21) 60.11 estimate D2E/DX2 ! ! D7 D(22,1,18,19) 60.5121 estimate D2E/DX2 ! ! D8 D(22,1,18,20) -179.5636 estimate D2E/DX2 ! ! D9 D(22,1,18,21) -59.4149 estimate D2E/DX2 ! ! D10 D(23,1,18,19) -60.4364 estimate D2E/DX2 ! ! D11 D(23,1,18,20) 59.4879 estimate D2E/DX2 ! ! D12 D(23,1,18,21) 179.6366 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 179.599 estimate D2E/DX2 ! ! D14 D(1,2,3,17) -0.2564 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -179.9415 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 0.008 estimate D2E/DX2 ! ! D17 D(17,3,4,5) -0.0869 estimate D2E/DX2 ! ! D18 D(17,3,4,9) 179.8626 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 179.9952 estimate D2E/DX2 ! ! D20 D(3,4,5,16) 0.0178 estimate D2E/DX2 ! ! D21 D(9,4,5,6) 0.0456 estimate D2E/DX2 ! ! D22 D(9,4,5,16) -179.9319 estimate D2E/DX2 ! ! D23 D(3,4,9,8) -179.9929 estimate D2E/DX2 ! ! D24 D(3,4,9,10) -0.0139 estimate D2E/DX2 ! ! D25 D(5,4,9,8) -0.0427 estimate D2E/DX2 ! ! D26 D(5,4,9,10) 179.9363 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.0964 estimate D2E/DX2 ! ! D28 D(4,5,6,15) -179.9454 estimate D2E/DX2 ! ! D29 D(16,5,6,7) -179.9252 estimate D2E/DX2 ! ! D30 D(16,5,6,15) 0.0331 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -0.236 estimate D2E/DX2 ! ! D32 D(5,6,7,12) -179.8813 estimate D2E/DX2 ! ! D33 D(15,6,7,8) 179.8059 estimate D2E/DX2 ! ! D34 D(15,6,7,12) 0.1606 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 0.2388 estimate D2E/DX2 ! ! D36 D(6,7,8,11) -179.8218 estimate D2E/DX2 ! ! D37 D(12,7,8,9) 179.884 estimate D2E/DX2 ! ! D38 D(12,7,8,11) -0.1766 estimate D2E/DX2 ! ! D39 D(6,7,12,13) 155.3304 estimate D2E/DX2 ! ! D40 D(6,7,12,14) 23.81 estimate D2E/DX2 ! ! D41 D(8,7,12,13) -24.3065 estimate D2E/DX2 ! ! D42 D(8,7,12,14) -155.827 estimate D2E/DX2 ! ! D43 D(7,8,9,4) -0.1021 estimate D2E/DX2 ! ! D44 D(7,8,9,10) 179.918 estimate D2E/DX2 ! ! D45 D(11,8,9,4) 179.9584 estimate D2E/DX2 ! ! D46 D(11,8,9,10) -0.0215 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= 116 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.415196 3 6 0 1.216907 0.000000 2.054377 4 6 0 1.314997 0.008113 3.415171 5 6 0 2.517501 0.009116 4.018226 6 6 0 2.594549 0.017248 5.358671 7 6 0 1.486018 0.022539 6.117897 8 6 0 0.290589 0.024374 5.504579 9 6 0 0.198839 0.016230 4.165182 10 1 0 -0.809692 0.016825 3.716904 11 1 0 -0.632378 0.031694 6.110273 12 7 0 1.573244 0.033329 7.492878 13 1 0 0.759209 0.423477 7.966698 14 1 0 2.446275 0.410937 7.859673 15 1 0 3.586464 0.018914 5.843331 16 1 0 3.462394 0.003797 3.447428 17 8 0 2.229058 -0.004757 1.385217 18 6 0 -1.453875 0.019703 -0.489176 19 1 0 -1.499251 0.019646 -1.602901 20 1 0 -2.011292 -0.873996 -0.124527 21 1 0 -1.986366 0.928918 -0.125485 22 1 0 0.536097 0.908373 -0.370876 23 1 0 0.512841 -0.922058 -0.370076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415196 0.000000 3 C 2.387746 1.374560 0.000000 4 C 3.659600 2.393571 1.364348 0.000000 5 C 4.741733 3.621279 2.355489 1.345248 0.000000 6 C 5.953767 4.720485 3.580021 2.326914 1.342682 7 C 6.295825 4.931952 4.072483 2.708170 2.339392 8 C 5.512298 4.099767 3.572471 2.327080 2.677427 9 C 4.169957 2.757214 2.343550 1.344765 2.323325 10 H 3.804111 2.440029 2.621332 2.146025 3.340818 11 H 6.142991 4.737579 4.457707 3.325117 3.781390 12 N 7.656332 6.278091 5.450264 4.085954 3.600752 13 H 8.013988 6.608927 5.945112 4.604110 4.342087 14 H 8.241820 6.905391 5.948250 4.603874 3.863062 15 H 6.856209 5.698374 4.468929 3.325003 2.115133 16 H 4.885995 4.014742 2.642502 2.147644 1.103930 17 O 2.624413 2.229264 1.213362 2.226294 2.648798 18 C 1.534091 2.395991 3.688242 4.786513 6.007380 19 H 2.194865 3.370022 4.555611 5.753362 6.908797 20 H 2.196514 2.679536 3.991587 4.936778 6.200989 21 H 2.196426 2.679969 3.984426 4.927791 6.188796 22 H 1.118074 2.074269 2.677779 3.968791 4.898861 23 H 1.118102 2.073739 2.687727 3.979544 4.913547 6 7 8 9 10 6 C 0.000000 7 C 1.343612 0.000000 8 C 2.308586 1.343581 0.000000 9 C 2.676535 2.338795 1.342560 0.000000 10 H 3.779452 3.321909 2.099157 1.103671 0.000000 11 H 3.313332 2.118429 1.103987 2.115310 2.399974 12 N 2.366043 1.377787 2.366139 3.600394 4.465046 13 H 3.214856 2.026590 2.537896 3.864115 4.548359 14 H 2.536136 2.026507 3.216035 4.342352 5.283861 15 H 1.103990 2.118319 3.313242 3.780502 4.883430 16 H 2.099092 3.322321 3.780561 3.341574 4.280596 17 O 3.990289 4.790732 4.552764 3.442447 3.830304 18 C 7.112458 7.231624 6.242458 4.939082 4.255125 19 H 8.076057 8.277835 7.329381 6.012846 5.364310 20 H 7.216201 7.211297 6.147566 4.907015 4.122378 21 H 7.203603 7.201304 6.140061 4.900811 4.120731 22 H 6.152970 6.617494 5.946655 4.635244 4.394991 23 H 6.167200 6.628207 5.954553 4.641934 4.397044 11 12 13 14 15 11 H 0.000000 12 N 2.603145 0.000000 13 H 2.352939 1.019496 0.000000 14 H 3.561226 1.019466 1.690504 0.000000 15 H 4.227298 2.602742 3.558894 2.349329 0.000000 16 H 4.884535 4.464910 5.282721 4.546005 2.399161 17 O 5.524066 6.142888 6.757199 6.491423 4.660247 18 C 6.650393 8.536792 8.750005 9.223205 8.093557 19 H 7.761744 9.600709 9.840780 10.259659 9.017255 20 H 6.449373 8.467408 8.650263 9.234090 8.230887 21 H 6.443832 8.456498 8.560203 9.147642 8.216527 22 H 6.643733 7.979975 8.354642 8.463933 6.979416 23 H 6.649518 7.991450 8.448252 8.558260 6.995643 16 17 18 19 20 16 H 0.000000 17 O 2.402896 0.000000 18 C 6.298159 4.132546 0.000000 19 H 7.079831 4.778047 1.114649 0.000000 20 H 6.594743 4.584264 1.114621 1.801769 0.000000 21 H 6.581075 4.574251 1.114670 1.801893 1.803086 22 H 4.894989 2.604570 2.182594 2.539756 3.118769 23 H 4.912272 2.620667 2.183820 2.540704 2.536504 21 22 23 21 H 0.000000 22 H 2.534454 0.000000 23 H 3.119611 1.830578 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.403142 0.088247 0.008833 2 8 0 -2.052853 -0.335085 -0.008210 3 6 0 -1.078822 0.634791 -0.003673 4 6 0 0.248982 0.321215 -0.010963 5 6 0 1.184243 1.288141 -0.005132 6 6 0 2.486335 0.960575 -0.012370 7 6 0 2.879050 -0.324277 -0.027368 8 6 0 1.936139 -1.281419 -0.030166 9 6 0 0.630648 -0.968195 -0.023101 10 1 0 -0.098874 -1.796367 -0.027247 11 1 0 2.237912 -2.343321 -0.039421 12 7 0 4.217162 -0.652497 -0.032261 13 1 0 4.428956 -1.576068 0.343948 14 1 0 4.831597 0.065776 0.349660 15 1 0 3.245616 1.761981 -0.006568 16 1 0 0.922343 2.360497 0.005924 17 8 0 -1.414441 1.800735 0.009805 18 6 0 -4.304794 -1.152855 0.019808 19 1 0 -5.381019 -0.862996 0.032707 20 1 0 -4.131262 -1.781983 -0.883777 21 1 0 -4.109422 -1.781707 0.919177 22 1 0 -3.588872 0.698702 0.926951 23 1 0 -3.610596 0.700430 -0.903498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8635034 0.4521754 0.3927042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.5695723090 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= 390 RedAO= T EigKep= 1.09D-06 NBF= 390 NBsUse= 389 1.00D-06 EigRej= 6.17D-07 NBFU= 389 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) = -554.945367441 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15499 -19.08605 -14.33631 -10.27934 -10.22631 Alpha occ. eigenvalues -- -10.21583 -10.17542 -10.17468 -10.17154 -10.16848 Alpha occ. eigenvalues -- -10.16761 -10.16264 -1.09555 -1.00582 -0.94958 Alpha occ. eigenvalues -- -0.88223 -0.78799 -0.77133 -0.75366 -0.66667 Alpha occ. eigenvalues -- -0.63849 -0.61857 -0.56808 -0.55238 -0.53114 Alpha occ. eigenvalues -- -0.51755 -0.48813 -0.46683 -0.45366 -0.44212 Alpha occ. eigenvalues -- -0.43387 -0.43150 -0.41447 -0.40530 -0.39213 Alpha occ. eigenvalues -- -0.38353 -0.36364 -0.35771 -0.33581 -0.32683 Alpha occ. eigenvalues -- -0.29458 -0.27372 -0.26415 -0.23167 Alpha virt. eigenvalues -- -0.04382 -0.01514 -0.01004 0.00812 0.01522 Alpha virt. eigenvalues -- 0.02156 0.03470 0.03794 0.04355 0.05179 Alpha virt. eigenvalues -- 0.05302 0.06341 0.07082 0.07542 0.08017 Alpha virt. eigenvalues -- 0.08302 0.08586 0.08834 0.10019 0.10555 Alpha virt. eigenvalues -- 0.11359 0.12203 0.13283 0.13568 0.13851 Alpha virt. eigenvalues -- 0.14460 0.14788 0.14822 0.15620 0.16215 Alpha virt. eigenvalues -- 0.16619 0.17112 0.17570 0.18497 0.18982 Alpha virt. eigenvalues -- 0.19602 0.19871 0.20213 0.20899 0.21323 Alpha virt. eigenvalues -- 0.21393 0.21692 0.21786 0.22454 0.22617 Alpha virt. eigenvalues -- 0.22845 0.23803 0.24631 0.24957 0.25657 Alpha virt. eigenvalues -- 0.25907 0.27214 0.27312 0.28045 0.28932 Alpha virt. eigenvalues -- 0.29359 0.29640 0.30463 0.31895 0.32037 Alpha virt. eigenvalues -- 0.32401 0.33243 0.34348 0.36024 0.36717 Alpha virt. eigenvalues -- 0.37285 0.38256 0.40625 0.41139 0.43741 Alpha virt. eigenvalues -- 0.45486 0.46114 0.47194 0.48415 0.50764 Alpha virt. eigenvalues -- 0.51070 0.51191 0.51551 0.52013 0.52345 Alpha virt. eigenvalues -- 0.52560 0.53459 0.53727 0.55755 0.56184 Alpha virt. eigenvalues -- 0.56908 0.57787 0.58902 0.59110 0.59819 Alpha virt. eigenvalues -- 0.61547 0.61674 0.62630 0.62918 0.63539 Alpha virt. eigenvalues -- 0.64849 0.65439 0.66406 0.66788 0.67112 Alpha virt. eigenvalues -- 0.67545 0.68594 0.69559 0.70232 0.71404 Alpha virt. eigenvalues -- 0.72214 0.73469 0.73833 0.74696 0.75835 Alpha virt. eigenvalues -- 0.77812 0.78318 0.79433 0.80570 0.82056 Alpha virt. eigenvalues -- 0.82283 0.83764 0.83992 0.84904 0.85183 Alpha virt. eigenvalues -- 0.86476 0.86513 0.88581 0.88775 0.89895 Alpha virt. eigenvalues -- 0.91596 0.93049 0.93413 0.94347 0.98184 Alpha virt. eigenvalues -- 0.99105 1.01594 1.01851 1.03223 1.04186 Alpha virt. eigenvalues -- 1.05532 1.09848 1.11283 1.13178 1.13948 Alpha virt. eigenvalues -- 1.14706 1.14865 1.16736 1.17634 1.18206 Alpha virt. eigenvalues -- 1.20814 1.21141 1.22327 1.23588 1.25100 Alpha virt. eigenvalues -- 1.26641 1.27477 1.28288 1.29727 1.31134 Alpha virt. eigenvalues -- 1.33173 1.34167 1.34821 1.35407 1.38306 Alpha virt. eigenvalues -- 1.39485 1.41309 1.43414 1.44508 1.45226 Alpha virt. eigenvalues -- 1.46948 1.47355 1.49570 1.50778 1.53537 Alpha virt. eigenvalues -- 1.56327 1.56528 1.59100 1.60062 1.64571 Alpha virt. eigenvalues -- 1.66485 1.67328 1.71036 1.71508 1.73486 Alpha virt. eigenvalues -- 1.73659 1.74493 1.78007 1.78658 1.78835 Alpha virt. eigenvalues -- 1.81275 1.82404 1.83881 1.84775 1.89216 Alpha virt. eigenvalues -- 1.91348 1.91711 1.96721 1.98761 1.98919 Alpha virt. eigenvalues -- 2.01354 2.03249 2.08706 2.11518 2.12621 Alpha virt. eigenvalues -- 2.13719 2.16929 2.18269 2.19947 2.20470 Alpha virt. eigenvalues -- 2.25267 2.27106 2.27164 2.30197 2.32906 Alpha virt. eigenvalues -- 2.36280 2.38234 2.40144 2.44410 2.48298 Alpha virt. eigenvalues -- 2.51027 2.52840 2.54998 2.55674 2.58413 Alpha virt. eigenvalues -- 2.58844 2.66877 2.67244 2.67810 2.68485 Alpha virt. eigenvalues -- 2.70770 2.73845 2.74265 2.75450 2.76412 Alpha virt. eigenvalues -- 2.78616 2.80363 2.81317 2.82154 2.82687 Alpha virt. eigenvalues -- 2.85641 2.87063 2.89772 2.90081 2.96946 Alpha virt. eigenvalues -- 2.99232 3.05024 3.08193 3.08259 3.10734 Alpha virt. eigenvalues -- 3.16390 3.17279 3.18240 3.20598 3.22151 Alpha virt. eigenvalues -- 3.23159 3.24445 3.26583 3.27639 3.28724 Alpha virt. eigenvalues -- 3.29362 3.31783 3.34254 3.36091 3.39841 Alpha virt. eigenvalues -- 3.41054 3.41470 3.41625 3.42629 3.42795 Alpha virt. eigenvalues -- 3.45509 3.47149 3.48050 3.49903 3.52262 Alpha virt. eigenvalues -- 3.55606 3.56345 3.57397 3.61442 3.62297 Alpha virt. eigenvalues -- 3.62768 3.65018 3.67240 3.68387 3.68887 Alpha virt. eigenvalues -- 3.69270 3.70726 3.72949 3.78426 3.80271 Alpha virt. eigenvalues -- 3.81529 3.87635 3.88982 3.90089 3.92505 Alpha virt. eigenvalues -- 3.95280 3.99485 3.99957 4.01672 4.03496 Alpha virt. eigenvalues -- 4.05804 4.10726 4.11909 4.14492 4.17756 Alpha virt. eigenvalues -- 4.17991 4.23351 4.28170 4.43134 4.49200 Alpha virt. eigenvalues -- 4.60367 4.78841 4.87476 4.92583 4.97684 Alpha virt. eigenvalues -- 5.00310 5.01778 5.02826 5.08257 5.09921 Alpha virt. eigenvalues -- 5.13797 5.34684 5.39388 5.44490 5.47522 Alpha virt. eigenvalues -- 5.52785 5.94214 6.16854 6.79750 6.95298 Alpha virt. eigenvalues -- 6.96831 7.04319 7.08336 7.14262 7.26080 Alpha virt. eigenvalues -- 7.31932 7.53240 7.56220 23.68220 23.88601 Alpha virt. eigenvalues -- 24.00665 24.15337 24.18638 24.25741 24.26163 Alpha virt. eigenvalues -- 24.27955 24.33140 35.71027 50.03776 50.09892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185289 0.181400 -0.140301 -0.064078 -0.062654 -0.012209 2 O 0.181400 8.584577 0.078425 -0.204048 -0.196539 -0.016092 3 C -0.140301 0.078425 5.504442 -0.028902 -1.070419 0.750840 4 C -0.064078 -0.204048 -0.028902 6.302796 0.814272 -0.136829 5 C -0.062654 -0.196539 -1.070419 0.814272 10.941566 -3.717758 6 C -0.012209 -0.016092 0.750840 -0.136829 -3.717758 9.326391 7 C 0.006474 0.015846 -0.434016 -0.580004 1.345357 -0.958779 8 C -0.041012 0.128366 0.634822 -0.187829 -2.457439 2.010682 9 C 0.073577 0.245336 -0.533964 -0.381932 0.601043 -1.757541 10 H -0.001454 0.000277 -0.026434 -0.056232 0.017959 -0.004894 11 H 0.000258 0.000304 0.003843 0.040398 -0.007649 -0.023130 12 N -0.000370 -0.000163 0.014735 0.037099 -0.036566 -0.015188 13 H 0.000004 0.000003 0.000434 0.003922 -0.009389 0.036201 14 H 0.000003 -0.000000 -0.000043 0.003723 0.004158 -0.022637 15 H 0.000060 0.000052 0.007698 0.053792 0.013339 0.472573 16 H -0.000244 0.000329 -0.042601 -0.043104 0.473012 -0.112594 17 O -0.059507 -0.130342 0.493996 -0.158332 -0.173268 0.088045 18 C 0.020448 -0.097507 0.092185 -0.022801 0.009821 -0.002573 19 H -0.057671 0.011724 0.005088 0.001747 0.000520 0.000020 20 H -0.033265 -0.000573 -0.008013 0.004364 0.000079 -0.000215 21 H -0.032269 -0.000629 -0.009146 0.005565 0.000191 -0.000256 22 H 0.437455 -0.044342 -0.023706 0.024024 -0.000155 -0.002875 23 H 0.439226 -0.044629 -0.028331 0.026979 -0.000593 -0.003214 7 8 9 10 11 12 1 C 0.006474 -0.041012 0.073577 -0.001454 0.000258 -0.000370 2 O 0.015846 0.128366 0.245336 0.000277 0.000304 -0.000163 3 C -0.434016 0.634822 -0.533964 -0.026434 0.003843 0.014735 4 C -0.580004 -0.187829 -0.381932 -0.056232 0.040398 0.037099 5 C 1.345357 -2.457439 0.601043 0.017959 -0.007649 -0.036566 6 C -0.958779 2.010682 -1.757541 -0.004894 -0.023130 -0.015188 7 C 6.410760 -0.979765 1.105426 0.050470 -0.158979 0.102402 8 C -0.979765 11.361545 -4.839467 -0.100607 0.431764 -0.014525 9 C 1.105426 -4.839467 11.746615 0.465828 0.052084 -0.015737 10 H 0.050470 -0.100607 0.465828 0.553020 -0.008817 -0.001081 11 H -0.158979 0.431764 0.052084 -0.008817 0.608142 -0.010817 12 N 0.102402 -0.014525 -0.015737 -0.001081 -0.010817 6.730373 13 H -0.032095 -0.026433 0.008757 -0.000066 0.007965 0.361955 14 H -0.028087 0.034786 -0.009712 0.000042 0.000039 0.361235 15 H -0.178229 -0.016616 -0.012544 0.000086 -0.000416 -0.010084 16 H 0.057911 -0.013156 0.027421 -0.000368 0.000092 -0.001197 17 O -0.006028 0.060021 0.013769 -0.000208 0.000015 -0.000018 18 C 0.002689 0.001809 0.003268 0.000308 -0.000054 -0.000018 19 H -0.000034 0.000181 -0.002181 -0.000006 -0.000000 0.000000 20 H 0.000137 -0.001087 -0.000114 0.000026 0.000000 0.000000 21 H 0.000197 -0.001253 -0.000449 0.000027 0.000000 -0.000000 22 H 0.000491 -0.002083 -0.003344 -0.000027 0.000000 0.000000 23 H 0.000759 -0.003055 -0.002632 -0.000033 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000004 0.000003 0.000060 -0.000244 -0.059507 0.020448 2 O 0.000003 -0.000000 0.000052 0.000329 -0.130342 -0.097507 3 C 0.000434 -0.000043 0.007698 -0.042601 0.493996 0.092185 4 C 0.003922 0.003723 0.053792 -0.043104 -0.158332 -0.022801 5 C -0.009389 0.004158 0.013339 0.473012 -0.173268 0.009821 6 C 0.036201 -0.022637 0.472573 -0.112594 0.088045 -0.002573 7 C -0.032095 -0.028087 -0.178229 0.057911 -0.006028 0.002689 8 C -0.026433 0.034786 -0.016616 -0.013156 0.060021 0.001809 9 C 0.008757 -0.009712 -0.012544 0.027421 0.013769 0.003268 10 H -0.000066 0.000042 0.000086 -0.000368 -0.000208 0.000308 11 H 0.007965 0.000039 -0.000416 0.000092 0.000015 -0.000054 12 N 0.361955 0.361235 -0.010084 -0.001197 -0.000018 -0.000018 13 H 0.461546 -0.037034 0.000004 0.000039 -0.000001 -0.000001 14 H -0.037034 0.461389 0.008059 -0.000061 0.000002 0.000000 15 H 0.000004 0.008059 0.602480 -0.008386 0.000017 0.000000 16 H 0.000039 -0.000061 -0.008386 0.537181 0.003918 -0.000245 17 O -0.000001 0.000002 0.000017 0.003918 8.344467 0.023353 18 C -0.000001 0.000000 0.000000 -0.000245 0.023353 5.318438 19 H -0.000000 -0.000000 -0.000000 -0.000000 0.000519 0.417330 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000353 0.413667 21 H 0.000000 -0.000000 0.000000 0.000000 -0.000333 0.412673 22 H -0.000000 -0.000000 0.000000 0.000007 -0.002874 -0.041781 23 H 0.000000 -0.000000 0.000000 0.000011 -0.003065 -0.041326 19 20 21 22 23 1 C -0.057671 -0.033265 -0.032269 0.437455 0.439226 2 O 0.011724 -0.000573 -0.000629 -0.044342 -0.044629 3 C 0.005088 -0.008013 -0.009146 -0.023706 -0.028331 4 C 0.001747 0.004364 0.005565 0.024024 0.026979 5 C 0.000520 0.000079 0.000191 -0.000155 -0.000593 6 C 0.000020 -0.000215 -0.000256 -0.002875 -0.003214 7 C -0.000034 0.000137 0.000197 0.000491 0.000759 8 C 0.000181 -0.001087 -0.001253 -0.002083 -0.003055 9 C -0.002181 -0.000114 -0.000449 -0.003344 -0.002632 10 H -0.000006 0.000026 0.000027 -0.000027 -0.000033 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 -0.000000 0.000000 -0.000001 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 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 0.000007 0.000011 17 O 0.000519 -0.000353 -0.000333 -0.002874 -0.003065 18 C 0.417330 0.413667 0.412673 -0.041781 -0.041326 19 H 0.556616 -0.027916 -0.027928 -0.003263 -0.003198 20 H -0.027916 0.563766 -0.033554 0.006793 -0.007492 21 H -0.027928 -0.033554 0.564586 -0.007530 0.006817 22 H -0.003263 0.006793 -0.007530 0.575940 -0.039525 23 H -0.003198 -0.007492 0.006817 -0.039525 0.576622 Mulliken charges: 1 1 C 0.160841 2 O -0.511775 3 C 0.759368 4 C 0.545410 5 C -0.488892 6 C 0.102033 7 C 0.257099 8 C 0.020350 9 C -0.783508 10 H 0.112183 11 H 0.064959 12 N -0.502033 13 H 0.224189 14 H 0.224139 15 H 0.068117 16 H 0.122035 17 O -0.493794 18 C -0.509683 19 H 0.128449 20 H 0.123749 21 H 0.123289 22 H 0.126793 23 H 0.126680 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.414315 2 O -0.511775 3 C 0.759368 4 C 0.545410 5 C -0.366857 6 C 0.170151 7 C 0.257099 8 C 0.085309 9 C -0.671324 12 N -0.053705 17 O -0.493794 18 C -0.134196 Electronic spatial extent (au): = 2770.0618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5874 Y= -2.2909 Z= 1.0322 Tot= 3.6067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5340 YY= -71.7499 ZZ= -73.3351 XY= 2.6388 XZ= 5.3613 YZ= -0.9166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.3390 YY= -5.8769 ZZ= -7.4621 XY= 2.6388 XZ= 5.3613 YZ= -0.9166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0755 YYY= -13.6396 ZZZ= 0.8989 XYY= 24.3056 XXY= -6.6530 XXZ= 26.8562 XZZ= -11.8376 YZZ= 1.9976 YYZ= 1.3905 XYZ= -4.1284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2627.0863 YYYY= -540.8456 ZZZZ= -95.3934 XXXY= -24.3824 XXXZ= 132.8629 YYYX= -7.8016 YYYZ= -2.5950 ZZZX= 4.5331 ZZZY= -0.7927 XXYY= -572.5971 XXZZ= -552.0700 YYZZ= -110.9622 XXYZ= -19.8502 YYXZ= 7.8302 ZZXY= -2.5239 N-N= 6.765695723090D+02 E-N=-2.648785081531D+03 KE= 5.535704485697D+02 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 0.004750218 0.000055551 -0.024125286 2 8 -0.005270255 0.000225434 0.033660602 3 6 0.015128849 -0.000239779 -0.104469908 4 6 -0.028728048 -0.000116533 0.016404152 5 6 0.062186078 -0.000995184 -0.012808490 6 6 0.063286428 -0.001633166 0.013055087 7 6 0.001010995 0.005668991 0.046629104 8 6 -0.062621852 -0.001141592 0.025080260 9 6 -0.059960686 -0.000598729 -0.000806147 10 1 0.014772331 0.000136800 0.000825802 11 1 0.009308638 0.000078662 -0.005217468 12 7 0.001404488 0.006208966 0.020390721 13 1 0.007194043 -0.003903168 -0.001994840 14 1 -0.007403704 -0.003689594 -0.001082361 15 1 -0.009904765 0.000113370 -0.004609241 16 1 -0.016074013 0.000246541 0.001950507 17 8 0.010176492 -0.000218868 -0.018813042 18 6 -0.008722348 -0.000009647 0.002231543 19 1 0.003024763 -0.000029823 0.013839843 20 1 0.006955518 0.010850541 -0.004295888 21 1 0.006690896 -0.011059079 -0.004283800 22 1 -0.003743234 -0.015236164 0.004278560 23 1 -0.003460832 0.015286468 0.004160289 ------------------------------------------------------------------- Cartesian Forces: Max 0.104469908 RMS 0.022687774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095727953 RMS 0.018081370 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00315 0.01491 0.01986 0.02028 0.02384 Eigenvalues --- 0.02560 0.02566 0.02740 0.02820 0.02828 Eigenvalues --- 0.02833 0.02838 0.02838 0.02842 0.02843 Eigenvalues --- 0.04625 0.05311 0.05477 0.05497 0.05828 Eigenvalues --- 0.11246 0.13664 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22069 0.22975 0.24000 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29049 0.31757 0.31760 0.32111 0.32113 Eigenvalues --- 0.32116 0.33245 0.33245 0.33251 0.33279 Eigenvalues --- 0.43192 0.44419 0.44423 0.49509 0.49872 Eigenvalues --- 0.50110 0.50277 0.52078 0.56166 0.56267 Eigenvalues --- 0.56457 0.56622 0.98386 RFO step: Lambda=-6.39430608D-02 EMin= 3.14994217D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.07210338 RMS(Int)= 0.00113033 Iteration 2 RMS(Cart)= 0.00295267 RMS(Int)= 0.00002957 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67433 0.00819 0.00000 0.01388 0.01388 2.68821 R2 2.89901 -0.00992 0.00000 -0.02352 -0.02352 2.87549 R3 2.11285 -0.01559 0.00000 -0.03433 -0.03433 2.07852 R4 2.11291 -0.01557 0.00000 -0.03429 -0.03429 2.07862 R5 2.59754 -0.01204 0.00000 -0.01790 -0.01790 2.57965 R6 2.57824 0.09573 0.00000 0.13753 0.13753 2.71577 R7 2.29292 0.01886 0.00000 0.01512 0.01512 2.30805 R8 2.54215 0.05889 0.00000 0.07902 0.07904 2.62119 R9 2.54124 0.06409 0.00000 0.08603 0.08606 2.62730 R10 2.53730 0.04517 0.00000 0.06007 0.06006 2.59736 R11 2.08612 -0.01477 0.00000 -0.03129 -0.03129 2.05483 R12 2.53906 0.06261 0.00000 0.08381 0.08378 2.62284 R13 2.08624 -0.01092 0.00000 -0.02315 -0.02315 2.06309 R14 2.53900 0.05960 0.00000 0.07994 0.07992 2.61892 R15 2.60364 0.01734 0.00000 0.02606 0.02606 2.62970 R16 2.53707 0.04703 0.00000 0.06284 0.06285 2.59992 R17 2.08623 -0.01064 0.00000 -0.02256 -0.02256 2.06367 R18 2.08564 -0.01383 0.00000 -0.02929 -0.02929 2.05634 R19 1.92657 -0.00817 0.00000 -0.01350 -0.01350 1.91307 R20 1.92651 -0.00810 0.00000 -0.01338 -0.01338 1.91313 R21 2.10638 -0.01395 0.00000 -0.03044 -0.03044 2.07595 R22 2.10633 -0.01358 0.00000 -0.02963 -0.02963 2.07670 R23 2.10642 -0.01361 0.00000 -0.02970 -0.02970 2.07672 A1 1.89533 -0.00541 0.00000 -0.01407 -0.01401 1.88132 A2 1.90891 0.00102 0.00000 0.00228 0.00234 1.91125 A3 1.90814 0.00114 0.00000 0.00263 0.00269 1.91083 A4 1.91580 0.00388 0.00000 0.01513 0.01511 1.93092 A5 1.91743 0.00362 0.00000 0.01397 0.01396 1.93139 A6 1.91801 -0.00426 0.00000 -0.01991 -0.01999 1.89802 A7 2.05444 -0.00939 0.00000 -0.02512 -0.02512 2.02932 A8 2.12639 -0.04031 0.00000 -0.10786 -0.10786 2.01852 A9 2.07379 0.00860 0.00000 0.02301 0.02300 2.09679 A10 2.08301 0.03171 0.00000 0.08486 0.08486 2.16787 A11 2.10760 -0.00143 0.00000 -0.00333 -0.00336 2.10423 A12 2.09052 0.01031 0.00000 0.02810 0.02807 2.11858 A13 2.08507 -0.00888 0.00000 -0.02476 -0.02471 2.06037 A14 2.09305 0.00526 0.00000 0.01425 0.01426 2.10732 A15 2.13332 -0.00956 0.00000 -0.03311 -0.03312 2.10020 A16 2.05682 0.00430 0.00000 0.01886 0.01885 2.07567 A17 2.11391 0.00077 0.00000 0.00153 0.00150 2.11541 A18 2.08271 -0.00017 0.00000 0.00004 0.00006 2.08276 A19 2.08657 -0.00060 0.00000 -0.00158 -0.00156 2.08501 A20 2.06704 -0.00181 0.00000 -0.00477 -0.00485 2.06220 A21 2.10797 0.00076 0.00000 0.00202 0.00200 2.10997 A22 2.10815 0.00106 0.00000 0.00283 0.00282 2.11097 A23 2.11320 -0.00223 0.00000 -0.00634 -0.00635 2.10685 A24 2.08680 0.00034 0.00000 0.00025 0.00026 2.08706 A25 2.08318 0.00189 0.00000 0.00609 0.00609 2.08927 A26 2.09408 0.00690 0.00000 0.02010 0.02014 2.11423 A27 2.13167 -0.00892 0.00000 -0.03057 -0.03059 2.10108 A28 2.05744 0.00202 0.00000 0.01046 0.01044 2.06788 A29 2.00012 0.00254 0.00000 0.01145 0.01136 2.01148 A30 2.00003 0.00245 0.00000 0.01112 0.01102 2.01105 A31 1.95499 -0.00198 0.00000 -0.00459 -0.00473 1.95026 A32 1.93605 -0.00363 0.00000 -0.01430 -0.01431 1.92174 A33 1.93835 0.00038 0.00000 0.00179 0.00178 1.94013 A34 1.93817 0.00033 0.00000 0.00159 0.00158 1.93975 A35 1.88229 0.00146 0.00000 0.00485 0.00484 1.88713 A36 1.88242 0.00148 0.00000 0.00487 0.00486 1.88727 A37 1.88427 0.00013 0.00000 0.00179 0.00178 1.88605 D1 -3.12804 -0.00012 0.00000 -0.00082 -0.00082 -3.12886 D2 -1.03763 0.00195 0.00000 0.01046 0.01046 -1.02717 D3 1.06321 -0.00195 0.00000 -0.01090 -0.01091 1.05231 D4 -3.14095 0.00000 0.00000 0.00005 0.00005 -3.14090 D5 -1.04787 -0.00031 0.00000 -0.00215 -0.00215 -1.05003 D6 1.04912 0.00033 0.00000 0.00236 0.00236 1.05148 D7 1.05614 -0.00027 0.00000 -0.00316 -0.00313 1.05301 D8 -3.13398 -0.00058 0.00000 -0.00536 -0.00533 -3.13930 D9 -1.03699 0.00006 0.00000 -0.00085 -0.00081 -1.03780 D10 -1.05481 0.00025 0.00000 0.00299 0.00296 -1.05186 D11 1.03826 -0.00006 0.00000 0.00079 0.00076 1.03902 D12 3.13525 0.00058 0.00000 0.00531 0.00527 3.14052 D13 3.13459 0.00019 0.00000 0.00180 0.00178 3.13637 D14 -0.00448 -0.00001 0.00000 0.00001 0.00003 -0.00445 D15 -3.14057 -0.00011 0.00000 -0.00109 -0.00110 3.14152 D16 0.00014 -0.00007 0.00000 -0.00067 -0.00068 -0.00054 D17 -0.00152 0.00006 0.00000 0.00062 0.00063 -0.00088 D18 3.13920 0.00010 0.00000 0.00104 0.00105 3.14025 D19 3.14151 -0.00010 0.00000 -0.00098 -0.00098 3.14053 D20 0.00031 -0.00003 0.00000 -0.00033 -0.00033 -0.00002 D21 0.00080 -0.00015 0.00000 -0.00142 -0.00141 -0.00061 D22 -3.14040 -0.00008 0.00000 -0.00077 -0.00077 -3.14117 D23 -3.14147 0.00012 0.00000 0.00107 0.00107 -3.14040 D24 -0.00024 0.00004 0.00000 0.00041 0.00041 0.00017 D25 -0.00075 0.00016 0.00000 0.00149 0.00149 0.00074 D26 3.14048 0.00008 0.00000 0.00083 0.00083 3.14131 D27 0.00168 -0.00014 0.00000 -0.00136 -0.00135 0.00034 D28 -3.14064 -0.00021 0.00000 -0.00193 -0.00191 3.14063 D29 -3.14029 -0.00021 0.00000 -0.00199 -0.00199 3.14091 D30 0.00058 -0.00028 0.00000 -0.00256 -0.00256 -0.00198 D31 -0.00412 0.00041 0.00000 0.00396 0.00396 -0.00016 D32 -3.13952 -0.00126 0.00000 -0.01171 -0.01169 3.13197 D33 3.13820 0.00048 0.00000 0.00453 0.00453 -3.14045 D34 0.00280 -0.00120 0.00000 -0.01115 -0.01113 -0.00832 D35 0.00417 -0.00041 0.00000 -0.00390 -0.00389 0.00028 D36 -3.13848 -0.00048 0.00000 -0.00450 -0.00449 3.14021 D37 3.13957 0.00127 0.00000 0.01178 0.01177 -3.13184 D38 -0.00308 0.00120 0.00000 0.01117 0.01117 0.00809 D39 2.71103 0.00194 0.00000 0.01639 0.01646 2.72748 D40 0.41556 -0.00017 0.00000 0.00032 0.00030 0.41586 D41 -0.42423 0.00024 0.00000 0.00037 0.00039 -0.42384 D42 -2.71969 -0.00187 0.00000 -0.01570 -0.01577 -2.73546 D43 -0.00178 0.00012 0.00000 0.00120 0.00120 -0.00059 D44 3.14016 0.00020 0.00000 0.00185 0.00185 -3.14118 D45 3.14087 0.00019 0.00000 0.00181 0.00181 -3.14051 D46 -0.00038 0.00027 0.00000 0.00245 0.00246 0.00208 Item Value Threshold Converged? Maximum Force 0.095728 0.000450 NO RMS Force 0.018081 0.000300 NO Maximum Displacement 0.337056 0.001800 NO RMS Displacement 0.071767 0.001200 NO Predicted change in Energy=-3.407783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012993 -0.002903 -0.038255 2 8 0 0.053312 0.001141 1.382734 3 6 0 1.304227 -0.000438 1.929248 4 6 0 1.355737 0.010455 3.365408 5 6 0 2.574597 0.009829 4.027492 6 6 0 2.628101 0.021478 5.400866 7 6 0 1.469859 0.033780 6.165533 8 6 0 0.250908 0.034222 5.506142 9 6 0 0.195595 0.022425 4.131486 10 1 0 -0.780956 0.023600 3.651423 11 1 0 -0.675091 0.042465 6.084961 12 7 0 1.531500 0.034045 7.555745 13 1 0 0.717012 0.411096 8.024039 14 1 0 2.391304 0.395532 7.949427 15 1 0 3.599941 0.019802 5.898282 16 1 0 3.505098 0.001049 3.464939 17 8 0 2.289008 -0.009799 1.206854 18 6 0 -1.481789 0.018124 -0.435240 19 1 0 -1.577296 0.014974 -1.529619 20 1 0 -2.011291 -0.861482 -0.043331 21 1 0 -1.983432 0.917126 -0.050731 22 1 0 0.507840 0.881913 -0.432753 23 1 0 0.480937 -0.906011 -0.425993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422541 0.000000 3 C 2.367729 1.365090 0.000000 4 C 3.668586 2.372214 1.437125 0.000000 5 C 4.819344 3.653998 2.452870 1.387074 0.000000 6 C 6.046488 4.772352 3.715543 2.400442 1.374466 7 C 6.378650 4.988270 4.239660 2.802546 2.406707 8 C 5.550799 4.128273 3.728922 2.409140 2.754366 9 C 4.175032 2.752514 2.465652 1.390305 2.381307 10 H 3.768846 2.417325 2.704525 2.155791 3.376589 11 H 6.159075 4.758489 4.603205 3.394298 3.846390 12 N 7.749559 6.347613 5.631191 4.194088 3.679295 13 H 8.105855 6.686964 6.136828 4.719250 4.425384 14 H 8.351195 6.981633 6.130341 4.715284 3.945115 15 H 6.949552 5.741873 4.585188 3.384078 2.133374 16 H 4.964811 4.031180 2.683688 2.151685 1.087371 17 O 2.617165 2.242631 1.221366 2.351757 2.835127 18 C 1.521644 2.379464 3.654180 4.743052 6.030780 19 H 2.161372 3.337794 4.501907 5.706487 6.936838 20 H 2.174943 2.653368 3.952863 4.869975 6.193637 21 H 2.174681 2.653709 3.946003 4.862315 6.183099 22 H 1.099907 2.068417 2.644206 3.988032 4.992574 23 H 1.099959 2.068159 2.654247 3.997487 5.005567 6 7 8 9 10 6 C 0.000000 7 C 1.387945 0.000000 8 C 2.379558 1.385871 0.000000 9 C 2.743796 2.400255 1.375820 0.000000 10 H 3.831739 3.374466 2.122461 1.088169 0.000000 11 H 3.373352 2.146480 1.092050 2.138822 2.435912 12 N 2.417891 1.391578 2.416772 3.675640 4.537763 13 H 3.268807 2.040390 2.588260 3.946506 4.638300 14 H 2.586725 2.040148 3.268253 4.420070 5.354848 15 H 1.091741 2.146828 3.371944 3.835512 4.923479 16 H 2.125407 3.381786 3.841532 3.376026 4.290168 17 O 4.207814 5.026072 4.758116 3.596789 3.924502 18 C 7.138021 7.230675 6.188903 4.865040 4.146325 19 H 8.106604 8.276525 7.269432 5.932226 5.241892 20 H 7.207139 7.174251 6.059412 4.804240 3.993532 21 H 7.196411 7.165714 6.053977 4.799956 3.993780 22 H 6.266336 6.721770 6.004588 4.654943 4.367859 23 H 6.278761 6.731224 6.010589 4.659831 4.368280 11 12 13 14 15 11 H 0.000000 12 N 2.651852 0.000000 13 H 2.415339 1.012352 0.000000 14 H 3.606060 1.012384 1.676026 0.000000 15 H 4.279166 2.650629 3.603225 2.410222 0.000000 16 H 4.933580 4.542122 5.359753 4.637541 2.435263 17 O 5.708287 6.394072 7.008732 6.755519 4.871234 18 C 6.569960 8.540258 8.749202 9.243696 8.120190 19 H 7.667891 9.602542 9.833267 10.283332 9.054144 20 H 6.337074 8.432039 8.610780 9.211248 8.219814 21 H 6.334311 8.425737 8.529382 9.133066 8.207923 22 H 6.677170 8.098325 8.472470 8.604937 7.098333 23 H 6.680459 8.105278 8.555322 8.688565 7.112086 16 17 18 19 20 16 H 0.000000 17 O 2.564750 0.000000 18 C 6.330934 4.112926 0.000000 19 H 7.125765 4.736793 1.098543 0.000000 20 H 6.594124 4.558607 1.098942 1.779207 0.000000 21 H 6.582028 4.549116 1.098953 1.779307 1.778841 22 H 4.995146 2.579927 2.169046 2.510476 3.088219 23 H 5.010754 2.595863 2.169425 2.510483 2.521828 21 22 23 21 H 0.000000 22 H 2.520638 0.000000 23 H 3.088327 1.788139 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.431110 0.027740 0.006926 2 8 0 -2.051102 -0.317236 -0.006935 3 6 0 -1.167993 0.723706 -0.001634 4 6 0 0.222355 0.360102 -0.009014 5 6 0 1.206938 1.337113 -0.004636 6 6 0 2.537735 0.993454 -0.010414 7 6 0 2.937113 -0.335747 -0.021163 8 6 0 1.955081 -1.313617 -0.025761 9 6 0 0.622535 -0.971319 -0.020135 10 1 0 -0.118039 -1.768596 -0.023630 11 1 0 2.243217 -2.366923 -0.035519 12 7 0 4.286269 -0.676287 -0.038452 13 1 0 4.504065 -1.596394 0.323246 14 1 0 4.913930 0.028738 0.327473 15 1 0 3.293569 1.781239 -0.007701 16 1 0 0.935669 2.390065 0.004422 17 8 0 -1.576740 1.874590 0.009552 18 6 0 -4.233486 -1.265124 0.016660 19 1 0 -5.309084 -1.042002 0.026801 20 1 0 -4.018631 -1.872084 -0.873907 21 1 0 -4.001093 -1.869126 0.904845 22 1 0 -3.650889 0.627064 0.902640 23 1 0 -3.668852 0.625343 -0.885408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6546346 0.4435504 0.3820377 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.9623871391 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= 390 RedAO= T EigKep= 1.12D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 -0.000260 -0.000024 -0.005299 Ang= -0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -554.977454002 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0038 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 -0.002705433 -0.000007872 -0.014147598 2 8 0.001851389 0.000223033 0.018838785 3 6 0.011503267 -0.000278925 -0.041962117 4 6 -0.011073494 -0.000020547 0.011811054 5 6 0.013940505 -0.000621639 -0.002175865 6 6 0.016922316 -0.001075367 0.003510085 7 6 0.001129070 0.004201225 0.011937206 8 6 -0.016241122 -0.000891103 0.004053131 9 6 -0.013770389 -0.000438669 0.000282098 10 1 0.005049917 0.000088913 -0.000142659 11 1 0.003819055 0.000076493 -0.002439601 12 7 0.000257369 0.001780949 0.001573381 13 1 0.001613694 -0.001661126 -0.000837056 14 1 -0.001723624 -0.001601418 -0.000671489 15 1 -0.003901137 0.000120696 -0.001770904 16 1 -0.004605253 0.000129233 -0.001015687 17 8 -0.004230688 0.000078139 0.007542961 18 6 -0.003357972 -0.000008260 0.001136368 19 1 0.001118850 0.000003544 0.003979136 20 1 0.002392164 0.003341707 -0.001602400 21 1 0.002283580 -0.003431115 -0.001579024 22 1 -0.000206030 -0.005455793 0.001881254 23 1 -0.000066037 0.005447903 0.001798940 ------------------------------------------------------------------- Cartesian Forces: Max 0.041962117 RMS 0.007771122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023790397 RMS 0.004426953 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-02 DEPred=-3.41D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0726D-01 Trust test= 9.42D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.01491 0.01986 0.02028 0.02393 Eigenvalues --- 0.02560 0.02565 0.02738 0.02820 0.02829 Eigenvalues --- 0.02833 0.02838 0.02838 0.02842 0.02843 Eigenvalues --- 0.04463 0.05326 0.05467 0.05583 0.05734 Eigenvalues --- 0.11216 0.13629 0.15947 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.21982 0.22029 0.22983 0.23866 Eigenvalues --- 0.24275 0.24999 0.25000 0.25000 0.26330 Eigenvalues --- 0.29063 0.31690 0.31758 0.32074 0.32113 Eigenvalues --- 0.32118 0.33129 0.33245 0.33270 0.33308 Eigenvalues --- 0.42800 0.44415 0.44422 0.49420 0.49932 Eigenvalues --- 0.50114 0.50480 0.52046 0.56107 0.56378 Eigenvalues --- 0.56472 0.59425 0.99950 RFO step: Lambda=-2.71734189D-03 EMin= 3.14994217D-03 Quartic linear search produced a step of 0.34613. Iteration 1 RMS(Cart)= 0.02936881 RMS(Int)= 0.00045728 Iteration 2 RMS(Cart)= 0.00095311 RMS(Int)= 0.00010373 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68821 0.00855 0.00480 0.02124 0.02605 2.71426 R2 2.87549 -0.00286 -0.00814 -0.00425 -0.01239 2.86310 R3 2.07852 -0.00516 -0.01188 -0.00874 -0.02063 2.05790 R4 2.07862 -0.00514 -0.01187 -0.00866 -0.02053 2.05809 R5 2.57965 -0.00533 -0.00619 -0.00749 -0.01369 2.56596 R6 2.71577 0.02379 0.04760 0.00942 0.05702 2.77280 R7 2.30805 -0.00787 0.00524 -0.01642 -0.01118 2.29686 R8 2.62119 0.01114 0.02736 -0.00361 0.02370 2.64489 R9 2.62730 0.01080 0.02979 -0.00706 0.02268 2.64997 R10 2.59736 0.00769 0.02079 -0.00445 0.01634 2.61370 R11 2.05483 -0.00342 -0.01083 -0.00192 -0.01276 2.04208 R12 2.62284 0.01337 0.02900 0.00069 0.02974 2.65257 R13 2.06309 -0.00428 -0.00801 -0.00846 -0.01647 2.04662 R14 2.61892 0.01466 0.02766 0.00526 0.03297 2.65189 R15 2.62970 0.00007 0.00902 -0.00961 -0.00059 2.62911 R16 2.59992 0.00774 0.02175 -0.00529 0.01647 2.61639 R17 2.06367 -0.00453 -0.00781 -0.00969 -0.01750 2.04618 R18 2.05634 -0.00447 -0.01014 -0.00689 -0.01703 2.03932 R19 1.91307 -0.00230 -0.00467 -0.00186 -0.00653 1.90654 R20 1.91313 -0.00230 -0.00463 -0.00188 -0.00651 1.90662 R21 2.07595 -0.00406 -0.01053 -0.00541 -0.01594 2.06000 R22 2.07670 -0.00440 -0.01026 -0.00711 -0.01737 2.05933 R23 2.07672 -0.00440 -0.01028 -0.00710 -0.01738 2.05934 A1 1.88132 -0.00053 -0.00485 0.00577 0.00092 1.88224 A2 1.91125 -0.00060 0.00081 -0.00740 -0.00666 1.90459 A3 1.91083 -0.00056 0.00093 -0.00750 -0.00663 1.90420 A4 1.93092 0.00195 0.00523 0.01498 0.02016 1.95108 A5 1.93139 0.00184 0.00483 0.01407 0.01886 1.95025 A6 1.89802 -0.00211 -0.00692 -0.02001 -0.02714 1.87088 A7 2.02932 -0.00067 -0.00870 0.00592 -0.00278 2.02654 A8 2.01852 -0.01214 -0.03733 -0.02394 -0.06128 1.95725 A9 2.09679 0.01020 0.00796 0.04563 0.05359 2.15038 A10 2.16787 0.00194 0.02937 -0.02169 0.00768 2.17555 A11 2.10423 -0.00636 -0.00116 -0.03164 -0.03278 2.07145 A12 2.11858 0.00520 0.00972 0.01805 0.02779 2.14637 A13 2.06037 0.00117 -0.00855 0.01359 0.00499 2.06536 A14 2.10732 0.00109 0.00494 0.00010 0.00505 2.11236 A15 2.10020 -0.00389 -0.01146 -0.01784 -0.02930 2.07089 A16 2.07567 0.00279 0.00653 0.01774 0.02426 2.09993 A17 2.11541 -0.00206 0.00052 -0.01169 -0.01106 2.10435 A18 2.08276 0.00124 0.00002 0.00726 0.00722 2.08998 A19 2.08501 0.00082 -0.00054 0.00443 0.00383 2.08884 A20 2.06220 0.00099 -0.00168 0.00944 0.00748 2.06968 A21 2.10997 -0.00068 0.00069 -0.00572 -0.00554 2.10444 A22 2.11097 -0.00032 0.00098 -0.00412 -0.00366 2.10732 A23 2.10685 -0.00086 -0.00220 -0.00107 -0.00316 2.10370 A24 2.08706 0.00047 0.00009 0.00201 0.00205 2.08910 A25 2.08927 0.00038 0.00211 -0.00095 0.00110 2.09037 A26 2.11423 -0.00033 0.00697 -0.01036 -0.00338 2.11085 A27 2.10108 -0.00225 -0.01059 -0.00707 -0.01767 2.08341 A28 2.06788 0.00259 0.00361 0.01744 0.02104 2.08892 A29 2.01148 0.00054 0.00393 0.00630 0.00997 2.02145 A30 2.01105 0.00057 0.00382 0.00666 0.01022 2.02127 A31 1.95026 0.00011 -0.00164 0.01159 0.00959 1.95986 A32 1.92174 -0.00107 -0.00495 -0.00496 -0.00993 1.91181 A33 1.94013 -0.00012 0.00062 -0.00090 -0.00029 1.93984 A34 1.93975 -0.00011 0.00055 -0.00076 -0.00022 1.93953 A35 1.88713 0.00050 0.00168 0.00089 0.00255 1.88968 A36 1.88727 0.00050 0.00168 0.00082 0.00248 1.88976 A37 1.88605 0.00036 0.00062 0.00517 0.00578 1.89183 D1 -3.12886 -0.00008 -0.00028 -0.00339 -0.00367 -3.13253 D2 -1.02717 0.00161 0.00362 0.01388 0.01739 -1.00978 D3 1.05231 -0.00166 -0.00377 -0.01951 -0.02318 1.02913 D4 -3.14090 0.00000 0.00002 0.00009 0.00011 -3.14079 D5 -1.05003 -0.00015 -0.00075 -0.00263 -0.00337 -1.05339 D6 1.05148 0.00016 0.00082 0.00280 0.00362 1.05509 D7 1.05301 -0.00008 -0.00108 -0.00320 -0.00426 1.04875 D8 -3.13930 -0.00023 -0.00184 -0.00592 -0.00774 3.13614 D9 -1.03780 0.00008 -0.00028 -0.00049 -0.00076 -1.03856 D10 -1.05186 0.00007 0.00102 0.00274 0.00374 -1.04811 D11 1.03902 -0.00009 0.00026 0.00002 0.00027 1.03928 D12 3.14052 0.00022 0.00182 0.00545 0.00725 -3.13541 D13 3.13637 0.00011 0.00062 0.00548 0.00611 -3.14070 D14 -0.00445 0.00006 0.00001 0.00339 0.00338 -0.00107 D15 3.14152 -0.00005 -0.00038 -0.00220 -0.00257 3.13895 D16 -0.00054 -0.00003 -0.00023 -0.00098 -0.00120 -0.00174 D17 -0.00088 0.00001 0.00022 0.00002 0.00023 -0.00066 D18 3.14025 0.00003 0.00036 0.00124 0.00160 -3.14134 D19 3.14053 -0.00006 -0.00034 -0.00242 -0.00278 3.13775 D20 -0.00002 -0.00003 -0.00012 -0.00143 -0.00158 -0.00160 D21 -0.00061 -0.00009 -0.00049 -0.00361 -0.00409 -0.00470 D22 -3.14117 -0.00005 -0.00026 -0.00261 -0.00289 3.13913 D23 -3.14040 0.00006 0.00037 0.00231 0.00265 -3.13775 D24 0.00017 0.00003 0.00014 0.00143 0.00156 0.00173 D25 0.00074 0.00008 0.00051 0.00349 0.00400 0.00474 D26 3.14131 0.00005 0.00029 0.00261 0.00292 -3.13896 D27 0.00034 -0.00007 -0.00047 -0.00356 -0.00402 -0.00369 D28 3.14063 -0.00015 -0.00066 -0.00625 -0.00691 3.13373 D29 3.14091 -0.00011 -0.00069 -0.00456 -0.00527 3.13563 D30 -0.00198 -0.00019 -0.00089 -0.00725 -0.00816 -0.01014 D31 -0.00016 0.00023 0.00137 0.01066 0.01206 0.01191 D32 3.13197 -0.00091 -0.00405 -0.03747 -0.04156 3.09041 D33 -3.14045 0.00031 0.00157 0.01335 0.01494 -3.12551 D34 -0.00832 -0.00084 -0.00385 -0.03478 -0.03868 -0.04700 D35 0.00028 -0.00023 -0.00135 -0.01073 -0.01214 -0.01186 D36 3.14021 -0.00031 -0.00156 -0.01337 -0.01499 3.12521 D37 -3.13184 0.00092 0.00408 0.03744 0.04159 -3.09026 D38 0.00809 0.00084 0.00387 0.03480 0.03873 0.04682 D39 2.72748 0.00127 0.00570 0.04123 0.04691 2.77440 D40 0.41586 -0.00007 0.00010 0.00952 0.00939 0.42525 D41 -0.42384 0.00010 0.00014 -0.00818 -0.00781 -0.43165 D42 -2.73546 -0.00125 -0.00546 -0.03989 -0.04533 -2.78079 D43 -0.00059 0.00008 0.00041 0.00379 0.00419 0.00361 D44 -3.14118 0.00011 0.00064 0.00466 0.00530 -3.13587 D45 -3.14051 0.00015 0.00063 0.00643 0.00705 -3.13346 D46 0.00208 0.00019 0.00085 0.00731 0.00816 0.01024 Item Value Threshold Converged? Maximum Force 0.023790 0.000450 NO RMS Force 0.004427 0.000300 NO Maximum Displacement 0.100297 0.001800 NO RMS Displacement 0.029468 0.001200 NO Predicted change in Energy=-2.851269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018737 -0.008013 -0.051933 2 8 0 0.085124 0.007915 1.380542 3 6 0 1.344376 0.005089 1.888503 4 6 0 1.348897 0.020896 3.355711 5 6 0 2.578746 0.016743 4.023822 6 6 0 2.639617 0.035655 5.405464 7 6 0 1.463765 0.064000 6.171553 8 6 0 0.228406 0.058018 5.505852 9 6 0 0.174932 0.038966 4.122484 10 1 0 -0.782496 0.039944 3.624572 11 1 0 -0.690020 0.064143 6.079341 12 7 0 1.523117 0.021754 7.560910 13 1 0 0.709691 0.369099 8.046256 14 1 0 2.383728 0.348387 7.973967 15 1 0 3.602493 0.024616 5.901134 16 1 0 3.486641 0.000502 3.437985 17 8 0 2.342083 -0.010977 1.194504 18 6 0 -1.490549 0.011084 -0.410959 19 1 0 -1.601489 -0.001282 -1.495336 20 1 0 -2.005547 -0.859232 -0.004896 21 1 0 -1.976680 0.908037 -0.027920 22 1 0 0.507474 0.854879 -0.457424 23 1 0 0.478555 -0.897802 -0.435476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436324 0.000000 3 C 2.371401 1.357847 0.000000 4 C 3.671962 2.344906 1.467301 0.000000 5 C 4.833147 3.633890 2.466453 1.399613 0.000000 6 C 6.070580 4.767201 3.748013 2.422326 1.383112 7 C 6.398029 4.985738 4.285118 2.818513 2.420364 8 C 5.563670 4.128102 3.785949 2.424868 2.778887 9 C 4.179171 2.743588 2.521789 1.402305 2.405940 10 H 3.755306 2.406130 2.745676 2.148368 3.384950 11 H 6.168335 4.762638 4.658903 3.402530 3.861636 12 N 7.767469 6.345467 5.675247 4.208806 3.691255 13 H 8.139625 6.704646 6.201069 4.746687 4.449438 14 H 8.385341 6.990905 6.183121 4.744092 3.968837 15 H 6.968026 5.727820 4.604420 3.399690 2.138323 16 H 4.946441 3.975354 2.643901 2.139424 1.080621 17 O 2.669660 2.264693 1.215448 2.378709 2.839334 18 C 1.515088 2.385840 3.650255 4.717028 6.018843 19 H 2.142092 3.333980 4.486483 5.677845 6.923568 20 H 2.161989 2.653730 3.943855 4.829140 6.165520 21 H 2.161773 2.654246 3.939214 4.826535 6.161406 22 H 1.088992 2.067329 2.631715 3.992934 5.007415 23 H 1.089096 2.067132 2.639268 3.996824 5.013236 6 7 8 9 10 6 C 0.000000 7 C 1.403682 0.000000 8 C 2.413404 1.403319 0.000000 9 C 2.778619 2.420827 1.384533 0.000000 10 H 3.857779 3.396083 2.135759 1.079160 0.000000 11 H 3.397264 2.155758 1.082790 2.139642 2.456629 12 N 2.427490 1.391266 2.429167 3.693328 4.561901 13 H 3.287793 2.043582 2.604238 3.973782 4.678275 14 H 2.600094 2.043503 3.289577 4.450668 5.388632 15 H 1.083024 2.156116 3.397326 3.861604 4.940760 16 H 2.142349 3.401242 3.859466 3.381927 4.273395 17 O 4.221717 5.054511 4.802095 3.643090 3.958639 18 C 7.133699 7.215278 6.161629 4.829773 4.097278 19 H 8.099962 8.257193 7.236620 5.892129 5.185162 20 H 7.186819 7.144019 6.016664 4.753579 3.934134 21 H 7.182821 7.140205 6.017273 4.755057 3.939589 22 H 6.292108 6.744132 6.022751 4.663888 4.357848 23 H 6.297469 6.748965 6.022919 4.663123 4.353574 11 12 13 14 15 11 H 0.000000 12 N 2.663610 0.000000 13 H 2.433299 1.008896 0.000000 14 H 3.621923 1.008939 1.675725 0.000000 15 H 4.296393 2.660577 3.617806 2.426284 0.000000 16 H 4.942196 4.566660 5.392910 4.681087 2.465990 17 O 5.749863 6.418949 7.053770 6.789109 4.872604 18 C 6.539699 8.522499 8.746069 9.242877 8.110597 19 H 7.629600 9.580150 9.824496 10.279685 9.043775 20 H 6.292947 8.394583 8.585008 9.186203 8.192222 21 H 6.298118 8.403833 8.526392 9.129982 8.189096 22 H 6.692425 8.125226 8.519944 8.652469 7.120375 23 H 6.688329 8.116580 8.578942 8.712141 7.124779 16 17 18 19 20 16 H 0.000000 17 O 2.518601 0.000000 18 C 6.291812 4.155366 0.000000 19 H 7.087081 4.773582 1.090107 0.000000 20 H 6.538860 4.589115 1.089752 1.766565 0.000000 21 H 6.533299 4.581552 1.089756 1.766618 1.767654 22 H 4.977912 2.616173 2.169388 2.501599 3.075423 23 H 4.985903 2.629835 2.168881 2.500726 2.521438 21 22 23 21 H 0.000000 22 H 2.521571 0.000000 23 H 3.074953 1.753057 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.444480 0.007237 0.000702 2 8 0 -2.041390 -0.299932 -0.002694 3 6 0 -1.196834 0.763297 0.001343 4 6 0 0.211349 0.351029 -0.003784 5 6 0 1.201091 1.340639 -0.003694 6 6 0 2.543268 1.006634 -0.003862 7 6 0 2.944197 -0.338565 0.000331 8 6 0 1.955095 -1.333992 -0.009988 9 6 0 0.613362 -0.992403 -0.009853 10 1 0 -0.135876 -1.769076 -0.012496 11 1 0 2.244225 -2.377393 -0.022369 12 7 0 4.292696 -0.675311 -0.061111 13 1 0 4.530723 -1.598082 0.270110 14 1 0 4.936535 0.027762 0.269216 15 1 0 3.291798 1.789315 -0.011185 16 1 0 0.897025 2.377596 -0.001370 17 8 0 -1.579100 1.917057 0.006398 18 6 0 -4.206425 -1.302294 0.008419 19 1 0 -5.277737 -1.100750 0.010318 20 1 0 -3.972494 -1.898400 -0.873337 21 1 0 -3.967767 -1.890375 0.894292 22 1 0 -3.674756 0.614041 0.875154 23 1 0 -3.680376 0.606055 -0.877876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5750440 0.4437590 0.3804194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.4611772181 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000088 0.000010 -0.000985 Ang= 0.11 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) = -554.980627226 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002205187 -0.000079218 -0.003412076 2 8 0.003435548 0.000142354 0.001515621 3 6 0.001767470 -0.000474027 -0.006834268 4 6 -0.000356390 0.000055553 0.009062088 5 6 -0.001604183 0.000258773 0.001723119 6 6 -0.001225335 0.000320189 -0.001494943 7 6 0.000302194 -0.001791627 0.000591885 8 6 0.001755168 0.000313707 -0.001867496 9 6 0.002995023 0.000210073 0.000616897 10 1 -0.001355408 -0.000059835 -0.000558326 11 1 -0.000847971 0.000141684 0.000864694 12 7 -0.000319612 0.001128882 -0.001876298 13 1 -0.000453593 -0.000223103 0.000231709 14 1 0.000448156 -0.000208067 0.000102427 15 1 0.000755080 0.000128103 0.000822843 16 1 0.000914362 -0.000080249 -0.000834682 17 8 -0.005923294 0.000197517 0.001497964 18 6 0.001567298 0.000004961 0.000512385 19 1 -0.000316745 -0.000011980 -0.001452213 20 1 -0.000439694 -0.001081559 0.000472887 21 1 -0.000429788 0.001107601 0.000438151 22 1 0.000776964 0.001856200 -0.000091524 23 1 0.000759938 -0.001855932 -0.000030846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009062088 RMS 0.001932074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007388774 RMS 0.001296210 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.17D-03 DEPred=-2.85D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7714D-01 Trust test= 1.11D+00 RLast= 1.92D-01 DXMaxT set to 5.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.01491 0.01986 0.02028 0.02387 Eigenvalues --- 0.02560 0.02588 0.02738 0.02819 0.02829 Eigenvalues --- 0.02832 0.02836 0.02838 0.02842 0.02843 Eigenvalues --- 0.04191 0.05226 0.05466 0.05587 0.05655 Eigenvalues --- 0.11214 0.13668 0.15631 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16024 0.21902 0.21955 0.22916 0.23753 Eigenvalues --- 0.24294 0.24949 0.25000 0.26131 0.26745 Eigenvalues --- 0.28957 0.31758 0.31906 0.32101 0.32113 Eigenvalues --- 0.32399 0.33214 0.33247 0.33271 0.33507 Eigenvalues --- 0.39569 0.44421 0.44460 0.46343 0.49746 Eigenvalues --- 0.50261 0.50355 0.50998 0.56108 0.56465 Eigenvalues --- 0.56495 0.60690 1.00664 RFO step: Lambda=-4.18779090D-04 EMin= 3.14994198D-03 Quartic linear search produced a step of -0.03905. Iteration 1 RMS(Cart)= 0.01925918 RMS(Int)= 0.00005316 Iteration 2 RMS(Cart)= 0.00012259 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71426 0.00358 -0.00102 0.01011 0.00909 2.72335 R2 2.86310 -0.00036 0.00048 -0.00237 -0.00189 2.86122 R3 2.05790 0.00188 0.00081 0.00378 0.00458 2.06248 R4 2.05809 0.00187 0.00080 0.00377 0.00457 2.06266 R5 2.56596 -0.00215 0.00053 -0.00535 -0.00482 2.56114 R6 2.77280 0.00739 -0.00223 0.01927 0.01704 2.78984 R7 2.29686 -0.00572 0.00044 -0.00633 -0.00590 2.29097 R8 2.64489 -0.00048 -0.00093 0.00171 0.00079 2.64567 R9 2.64997 -0.00213 -0.00089 -0.00118 -0.00206 2.64791 R10 2.61370 -0.00126 -0.00064 -0.00029 -0.00093 2.61277 R11 2.04208 0.00122 0.00050 0.00226 0.00276 2.04484 R12 2.65257 -0.00103 -0.00116 0.00134 0.00018 2.65275 R13 2.04662 0.00105 0.00064 0.00154 0.00218 2.04880 R14 2.65189 -0.00091 -0.00129 0.00171 0.00042 2.65231 R15 2.62911 -0.00158 0.00002 -0.00288 -0.00286 2.62625 R16 2.61639 -0.00134 -0.00064 -0.00051 -0.00115 2.61523 R17 2.04618 0.00118 0.00068 0.00184 0.00252 2.04870 R18 2.03932 0.00146 0.00066 0.00263 0.00330 2.04261 R19 1.90654 0.00040 0.00026 0.00024 0.00049 1.90703 R20 1.90662 0.00036 0.00025 0.00015 0.00040 1.90702 R21 2.06000 0.00148 0.00062 0.00291 0.00353 2.06354 R22 2.05933 0.00125 0.00068 0.00212 0.00280 2.06213 R23 2.05934 0.00126 0.00068 0.00215 0.00283 2.06217 A1 1.88224 0.00036 -0.00004 0.00011 0.00008 1.88232 A2 1.90459 -0.00041 0.00026 -0.00490 -0.00464 1.89995 A3 1.90420 -0.00042 0.00026 -0.00491 -0.00465 1.89956 A4 1.95108 0.00002 -0.00079 0.00289 0.00210 1.95318 A5 1.95025 0.00007 -0.00074 0.00313 0.00239 1.95264 A6 1.87088 0.00035 0.00106 0.00324 0.00429 1.87517 A7 2.02654 -0.00073 0.00011 -0.00324 -0.00313 2.02341 A8 1.95725 0.00410 0.00239 0.01004 0.01243 1.96968 A9 2.15038 -0.00452 -0.00209 -0.01298 -0.01507 2.13531 A10 2.17555 0.00042 -0.00030 0.00294 0.00264 2.17819 A11 2.07145 -0.00060 0.00128 -0.00486 -0.00358 2.06787 A12 2.14637 0.00035 -0.00109 0.00379 0.00271 2.14908 A13 2.06536 0.00026 -0.00020 0.00107 0.00088 2.06624 A14 2.11236 0.00011 -0.00020 0.00120 0.00100 2.11336 A15 2.07089 -0.00027 0.00114 -0.00416 -0.00302 2.06788 A16 2.09993 0.00015 -0.00095 0.00297 0.00202 2.10195 A17 2.10435 -0.00047 0.00043 -0.00261 -0.00218 2.10217 A18 2.08998 0.00063 -0.00028 0.00383 0.00355 2.09353 A19 2.08884 -0.00016 -0.00015 -0.00122 -0.00136 2.08748 A20 2.06968 0.00009 -0.00029 0.00117 0.00087 2.07055 A21 2.10444 0.00025 0.00022 0.00067 0.00089 2.10533 A22 2.10732 -0.00032 0.00014 -0.00135 -0.00120 2.10611 A23 2.10370 0.00025 0.00012 0.00063 0.00074 2.10444 A24 2.08910 -0.00042 -0.00008 -0.00205 -0.00213 2.08697 A25 2.09037 0.00017 -0.00004 0.00143 0.00139 2.09176 A26 2.11085 -0.00023 0.00013 -0.00138 -0.00125 2.10959 A27 2.08341 0.00025 0.00069 -0.00020 0.00049 2.08391 A28 2.08892 -0.00001 -0.00082 0.00158 0.00076 2.08969 A29 2.02145 0.00020 -0.00039 0.00404 0.00363 2.02509 A30 2.02127 0.00005 -0.00040 0.00314 0.00273 2.02400 A31 1.95986 0.00015 -0.00037 0.00431 0.00391 1.96376 A32 1.91181 0.00031 0.00039 0.00110 0.00149 1.91329 A33 1.93984 -0.00024 0.00001 -0.00152 -0.00151 1.93833 A34 1.93953 -0.00019 0.00001 -0.00122 -0.00121 1.93832 A35 1.88968 -0.00003 -0.00010 0.00018 0.00008 1.88976 A36 1.88976 -0.00004 -0.00010 0.00015 0.00006 1.88982 A37 1.89183 0.00020 -0.00023 0.00138 0.00115 1.89298 D1 -3.13253 -0.00001 0.00014 -0.00168 -0.00154 -3.13407 D2 -1.00978 -0.00001 -0.00068 -0.00101 -0.00169 -1.01147 D3 1.02913 -0.00006 0.00091 -0.00265 -0.00175 1.02738 D4 -3.14079 0.00000 -0.00000 -0.00013 -0.00013 -3.14092 D5 -1.05339 0.00002 0.00013 -0.00015 -0.00002 -1.05341 D6 1.05509 -0.00002 -0.00014 -0.00026 -0.00040 1.05469 D7 1.04875 0.00026 0.00017 0.00411 0.00428 1.05302 D8 3.13614 0.00027 0.00030 0.00408 0.00439 3.14053 D9 -1.03856 0.00024 0.00003 0.00397 0.00401 -1.03455 D10 -1.04811 -0.00025 -0.00015 -0.00422 -0.00437 -1.05249 D11 1.03928 -0.00024 -0.00001 -0.00425 -0.00426 1.03502 D12 -3.13541 -0.00028 -0.00028 -0.00436 -0.00464 -3.14006 D13 -3.14070 -0.00007 -0.00024 -0.00204 -0.00226 3.14023 D14 -0.00107 0.00009 -0.00013 0.00379 0.00363 0.00257 D15 3.13895 0.00010 0.00010 0.00356 0.00367 -3.14057 D16 -0.00174 0.00004 0.00005 0.00174 0.00180 0.00006 D17 -0.00066 -0.00006 -0.00001 -0.00235 -0.00237 -0.00302 D18 -3.14134 -0.00011 -0.00006 -0.00416 -0.00424 3.13761 D19 3.13775 0.00005 0.00011 0.00154 0.00165 3.13941 D20 -0.00160 0.00001 0.00006 0.00043 0.00049 -0.00111 D21 -0.00470 0.00010 0.00016 0.00328 0.00343 -0.00127 D22 3.13913 0.00006 0.00011 0.00216 0.00228 3.14140 D23 -3.13775 -0.00005 -0.00010 -0.00141 -0.00150 -3.13926 D24 0.00173 -0.00001 -0.00006 -0.00033 -0.00039 0.00135 D25 0.00474 -0.00010 -0.00016 -0.00321 -0.00337 0.00137 D26 -3.13896 -0.00007 -0.00011 -0.00214 -0.00225 -3.14121 D27 -0.00369 0.00004 0.00016 0.00143 0.00159 -0.00210 D28 3.13373 0.00006 0.00027 0.00167 0.00195 3.13567 D29 3.13563 0.00008 0.00021 0.00255 0.00276 3.13840 D30 -0.01014 0.00010 0.00032 0.00280 0.00312 -0.00702 D31 0.01191 -0.00020 -0.00047 -0.00615 -0.00662 0.00529 D32 3.09041 0.00015 0.00162 0.00271 0.00435 3.09476 D33 -3.12551 -0.00021 -0.00058 -0.00641 -0.00699 -3.13250 D34 -0.04700 0.00013 0.00151 0.00245 0.00398 -0.04303 D35 -0.01186 0.00019 0.00047 0.00619 0.00667 -0.00519 D36 3.12521 0.00021 0.00059 0.00641 0.00700 3.13221 D37 -3.09026 -0.00017 -0.00162 -0.00276 -0.00438 -3.09464 D38 0.04682 -0.00015 -0.00151 -0.00255 -0.00405 0.04276 D39 2.77440 0.00010 -0.00183 0.00366 0.00184 2.77624 D40 0.42525 -0.00044 -0.00037 -0.01157 -0.01193 0.41332 D41 -0.43165 0.00046 0.00031 0.01280 0.01311 -0.41854 D42 -2.78079 -0.00008 0.00177 -0.00242 -0.00066 -2.78146 D43 0.00361 -0.00005 -0.00016 -0.00155 -0.00171 0.00189 D44 -3.13587 -0.00009 -0.00021 -0.00263 -0.00283 -3.13871 D45 -3.13346 -0.00007 -0.00028 -0.00176 -0.00203 -3.13549 D46 0.01024 -0.00010 -0.00032 -0.00284 -0.00315 0.00709 Item Value Threshold Converged? Maximum Force 0.007389 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.062665 0.001800 NO RMS Displacement 0.019232 0.001200 NO Predicted change in Energy=-2.148433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017568 -0.008336 -0.063342 2 8 0 0.070399 0.006650 1.375027 3 6 0 1.323089 0.001747 1.892300 4 6 0 1.333957 0.019657 3.368470 5 6 0 2.569402 0.017895 4.027071 6 6 0 2.642469 0.036734 5.407630 7 6 0 1.471612 0.060687 6.181651 8 6 0 0.231123 0.058539 5.525059 9 6 0 0.166293 0.039482 4.142787 10 1 0 -0.796377 0.040776 3.651242 11 1 0 -0.682872 0.067994 6.108027 12 7 0 1.539330 0.023691 7.569261 13 1 0 0.727481 0.365707 8.061528 14 1 0 2.403615 0.346407 7.978224 15 1 0 3.609049 0.029453 5.898660 16 1 0 3.472103 0.002415 3.430586 17 8 0 2.313447 -0.011615 1.193194 18 6 0 -1.484238 0.010757 -0.438824 19 1 0 -1.584619 -0.000724 -1.526116 20 1 0 -2.002967 -0.861651 -0.038057 21 1 0 -1.974476 0.908794 -0.059318 22 1 0 0.515268 0.858371 -0.458433 23 1 0 0.486607 -0.901009 -0.437971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441134 0.000000 3 C 2.371076 1.355297 0.000000 4 C 3.688461 2.360205 1.476319 0.000000 5 C 4.839895 3.643966 2.472004 1.400030 0.000000 6 C 6.083533 4.783131 3.754934 2.422946 1.382620 7 C 6.420465 5.006991 4.292326 2.816846 2.418510 8 C 5.594332 4.153468 3.793752 2.422525 2.777259 9 C 4.210418 2.769616 2.530671 1.401213 2.405990 10 H 3.795667 2.435902 2.754548 2.149123 3.386774 11 H 6.207597 4.792961 4.669114 3.402221 3.861370 12 N 7.789839 6.366050 5.681121 4.205810 3.688928 13 H 8.167529 6.728298 6.208591 4.744719 4.448651 14 H 8.405639 7.011530 6.190703 4.743497 3.968251 15 H 6.978486 5.743329 4.612733 3.402647 2.140992 16 H 4.938163 3.974536 2.642836 2.139118 1.082083 17 O 2.648118 2.250481 1.212327 2.385834 2.845565 18 C 1.514091 2.388925 3.649014 4.736854 6.031274 19 H 2.143691 3.340025 4.487799 5.698725 6.934993 20 H 2.161156 2.655108 3.941369 4.849350 6.181054 21 H 2.161164 2.655695 3.937700 4.846238 6.175686 22 H 1.091418 2.070003 2.629130 4.002359 5.004559 23 H 1.091514 2.069791 2.635306 4.006823 5.011889 6 7 8 9 10 6 C 0.000000 7 C 1.403776 0.000000 8 C 2.414302 1.403542 0.000000 9 C 2.780518 2.421006 1.383922 0.000000 10 H 3.861422 3.398109 2.137116 1.080904 0.000000 11 H 3.398444 2.155754 1.084126 2.141042 2.459557 12 N 2.426878 1.389754 2.427217 3.691368 4.561436 13 H 3.289160 2.044678 2.602768 3.972139 4.677430 14 H 2.600173 2.044001 3.289469 4.450886 5.390375 15 H 1.084178 2.156316 3.398648 3.864681 4.945584 16 H 2.144336 3.402017 3.859264 3.381861 4.274352 17 O 4.227536 5.059508 4.806875 3.648696 3.964310 18 C 7.156214 7.250533 6.205856 4.869932 4.147612 19 H 8.120745 8.291802 7.281449 5.933277 5.237182 20 H 7.214061 7.183883 6.065160 4.795539 3.985117 21 H 7.208619 7.179449 6.064063 4.795444 3.988687 22 H 6.293708 6.755857 6.043397 4.686533 4.390706 23 H 6.300648 6.761250 6.045142 4.687267 4.388014 11 12 13 14 15 11 H 0.000000 12 N 2.659953 0.000000 13 H 2.427735 1.009158 0.000000 14 H 3.619607 1.009151 1.678314 0.000000 15 H 4.297198 2.659827 3.618632 2.424483 0.000000 16 H 4.943360 4.567789 5.395420 4.684123 2.472019 17 O 5.756722 6.422985 7.059156 6.795067 4.880746 18 C 6.595962 8.559880 8.790545 9.277648 8.130537 19 H 7.687523 9.616940 9.869296 10.313049 9.061037 20 H 6.354624 8.438186 8.635105 9.227033 8.217871 21 H 6.356990 8.445440 8.575760 9.169844 8.212581 22 H 6.721505 8.135678 8.536831 8.660551 7.118372 23 H 6.719877 8.128903 8.596749 8.721429 7.125188 16 17 18 19 20 16 H 0.000000 17 O 2.519643 0.000000 18 C 6.287902 4.133569 0.000000 19 H 7.080913 4.752861 1.091977 0.000000 20 H 6.538691 4.568366 1.091233 1.769330 0.000000 21 H 6.531934 4.560945 1.091251 1.769381 1.770802 22 H 4.959838 2.591948 2.171834 2.507493 3.078425 23 H 4.969416 2.605584 2.171531 2.506899 2.521796 21 22 23 21 H 0.000000 22 H 2.522035 0.000000 23 H 3.078261 1.759733 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.455663 0.017478 0.001385 2 8 0 -2.051567 -0.307113 -0.003421 3 6 0 -1.199573 0.746895 -0.001680 4 6 0 0.218874 0.337606 -0.004977 5 6 0 1.201485 1.334878 -0.002332 6 6 0 2.545965 1.012371 -0.002619 7 6 0 2.955370 -0.330378 -0.003046 8 6 0 1.973209 -1.332997 -0.009686 9 6 0 0.629426 -1.002104 -0.009500 10 1 0 -0.115487 -1.785335 -0.011952 11 1 0 2.272329 -2.375000 -0.018954 12 7 0 4.304494 -0.659184 -0.059320 13 1 0 4.549245 -1.582448 0.266378 14 1 0 4.945716 0.048364 0.267173 15 1 0 3.291432 1.799587 -0.006100 16 1 0 0.886131 2.369984 0.000980 17 8 0 -1.588363 1.895161 0.006220 18 6 0 -4.232410 -1.282165 0.009372 19 1 0 -5.303430 -1.069282 0.012471 20 1 0 -4.004974 -1.880319 -0.874524 21 1 0 -3.998403 -1.873362 0.896252 22 1 0 -3.673707 0.627629 0.879659 23 1 0 -3.680975 0.620571 -0.880044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6102849 0.4401136 0.3784932 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.8514289034 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= 390 RedAO= T EigKep= 1.33D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000026 0.000000 -0.000296 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980849215 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000183623 -0.000054334 -0.001973112 2 8 -0.000102644 -0.000103461 0.002245971 3 6 -0.000535459 0.000492678 -0.003438781 4 6 -0.000059157 -0.000098123 0.003852586 5 6 -0.000897936 0.000005474 0.000053853 6 6 -0.001092341 0.000059964 -0.000764754 7 6 -0.000098658 -0.000523224 0.000132180 8 6 0.001093632 0.000060748 -0.000680933 9 6 0.001652435 -0.000023570 -0.000752238 10 1 -0.000447343 -0.000002200 -0.000142117 11 1 -0.000186572 0.000059728 0.000260951 12 7 -0.000087972 0.000754248 -0.000831330 13 1 -0.000056861 -0.000254188 -0.000007803 14 1 0.000065118 -0.000234278 0.000014367 15 1 0.000177236 0.000054366 0.000197011 16 1 0.000253954 -0.000005316 -0.000134772 17 8 0.000391155 -0.000209815 0.001233488 18 6 0.000475645 -0.000012608 0.000437997 19 1 -0.000051451 0.000000448 -0.000241163 20 1 -0.000181100 -0.000210018 0.000063698 21 1 -0.000167974 0.000214814 0.000057257 22 1 0.000014221 0.000206946 0.000209749 23 1 0.000025695 -0.000178278 0.000207897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003852586 RMS 0.000837996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961544 RMS 0.000437889 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-04 DEPred=-2.15D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 9.7063D-01 1.3322D-01 Trust test= 1.03D+00 RLast= 4.44D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.01490 0.01985 0.02028 0.02408 Eigenvalues --- 0.02554 0.02560 0.02738 0.02814 0.02828 Eigenvalues --- 0.02830 0.02835 0.02838 0.02841 0.02842 Eigenvalues --- 0.03947 0.05233 0.05431 0.05479 0.05651 Eigenvalues --- 0.11189 0.13667 0.15569 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16027 0.21839 0.22041 0.22948 0.23484 Eigenvalues --- 0.24408 0.24947 0.24991 0.26331 0.28378 Eigenvalues --- 0.29738 0.31758 0.31936 0.32104 0.32113 Eigenvalues --- 0.32595 0.33227 0.33248 0.33268 0.33574 Eigenvalues --- 0.37879 0.44421 0.44461 0.46367 0.49816 Eigenvalues --- 0.50256 0.50380 0.51582 0.56120 0.56466 Eigenvalues --- 0.56607 0.60426 0.99621 RFO step: Lambda=-6.78312755D-05 EMin= 3.14993716D-03 Quartic linear search produced a step of 0.03835. Iteration 1 RMS(Cart)= 0.00700386 RMS(Int)= 0.00001801 Iteration 2 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72335 0.00124 0.00035 0.00423 0.00457 2.72792 R2 2.86122 -0.00015 -0.00007 -0.00099 -0.00106 2.86016 R3 2.06248 0.00010 0.00018 0.00060 0.00077 2.06325 R4 2.06266 0.00009 0.00018 0.00056 0.00074 2.06340 R5 2.56114 -0.00023 -0.00018 -0.00121 -0.00139 2.55975 R6 2.78984 0.00120 0.00065 0.00555 0.00620 2.79604 R7 2.29097 -0.00039 -0.00023 -0.00105 -0.00128 2.28969 R8 2.64567 -0.00122 0.00003 -0.00163 -0.00160 2.64408 R9 2.64791 -0.00196 -0.00008 -0.00334 -0.00342 2.64449 R10 2.61277 -0.00090 -0.00004 -0.00131 -0.00134 2.61143 R11 2.04484 0.00029 0.00011 0.00098 0.00108 2.04592 R12 2.65275 -0.00076 0.00001 -0.00071 -0.00070 2.65205 R13 2.04880 0.00025 0.00008 0.00085 0.00094 2.04974 R14 2.65231 -0.00095 0.00002 -0.00108 -0.00106 2.65125 R15 2.62625 -0.00083 -0.00011 -0.00191 -0.00202 2.62423 R16 2.61523 -0.00079 -0.00004 -0.00116 -0.00121 2.61403 R17 2.04870 0.00030 0.00010 0.00106 0.00116 2.04986 R18 2.04261 0.00046 0.00013 0.00162 0.00174 2.04435 R19 1.90703 -0.00004 0.00002 -0.00015 -0.00013 1.90691 R20 1.90702 -0.00001 0.00002 -0.00008 -0.00007 1.90695 R21 2.06354 0.00024 0.00014 0.00098 0.00111 2.06465 R22 2.06213 0.00028 0.00011 0.00100 0.00111 2.06324 R23 2.06217 0.00027 0.00011 0.00098 0.00109 2.06326 A1 1.88232 -0.00031 0.00000 -0.00234 -0.00234 1.87999 A2 1.89995 -0.00002 -0.00018 -0.00208 -0.00226 1.89769 A3 1.89956 -0.00002 -0.00018 -0.00194 -0.00211 1.89744 A4 1.95318 0.00014 0.00008 0.00168 0.00175 1.95493 A5 1.95264 0.00014 0.00009 0.00174 0.00182 1.95447 A6 1.87517 0.00007 0.00016 0.00273 0.00289 1.87806 A7 2.02341 0.00029 -0.00012 0.00057 0.00045 2.02385 A8 1.96968 -0.00095 0.00048 -0.00340 -0.00295 1.96673 A9 2.13531 0.00189 -0.00058 0.00616 0.00556 2.14087 A10 2.17819 -0.00093 0.00010 -0.00271 -0.00263 2.17556 A11 2.06787 0.00009 -0.00014 0.00003 -0.00010 2.06776 A12 2.14908 -0.00078 0.00010 -0.00256 -0.00245 2.14663 A13 2.06624 0.00069 0.00003 0.00252 0.00256 2.06880 A14 2.11336 -0.00038 0.00004 -0.00151 -0.00148 2.11189 A15 2.06788 0.00022 -0.00012 0.00032 0.00021 2.06808 A16 2.10195 0.00016 0.00008 0.00119 0.00127 2.10321 A17 2.10217 0.00000 -0.00008 0.00005 -0.00003 2.10214 A18 2.09353 0.00010 0.00014 0.00093 0.00107 2.09460 A19 2.08748 -0.00010 -0.00005 -0.00098 -0.00104 2.08644 A20 2.07055 -0.00009 0.00003 0.00001 0.00004 2.07059 A21 2.10533 0.00012 0.00003 0.00051 0.00054 2.10587 A22 2.10611 -0.00002 -0.00005 -0.00034 -0.00039 2.10573 A23 2.10444 0.00002 0.00003 0.00020 0.00023 2.10467 A24 2.08697 -0.00013 -0.00008 -0.00116 -0.00124 2.08573 A25 2.09176 0.00011 0.00005 0.00096 0.00101 2.09277 A26 2.10959 -0.00024 -0.00005 -0.00126 -0.00131 2.10828 A27 2.08391 0.00020 0.00002 0.00089 0.00090 2.08481 A28 2.08969 0.00004 0.00003 0.00038 0.00040 2.09009 A29 2.02509 0.00009 0.00014 0.00274 0.00286 2.02795 A30 2.02400 0.00012 0.00010 0.00282 0.00290 2.02690 A31 1.96376 0.00008 0.00015 0.00309 0.00321 1.96697 A32 1.91329 0.00001 0.00006 -0.00003 0.00002 1.91332 A33 1.93833 0.00007 -0.00006 0.00037 0.00031 1.93864 A34 1.93832 0.00006 -0.00005 0.00034 0.00029 1.93861 A35 1.88976 -0.00005 0.00000 -0.00035 -0.00034 1.88942 A36 1.88982 -0.00005 0.00000 -0.00038 -0.00038 1.88944 A37 1.89298 -0.00005 0.00004 0.00002 0.00006 1.89305 D1 -3.13407 -0.00002 -0.00006 -0.00195 -0.00201 -3.13608 D2 -1.01147 -0.00006 -0.00006 -0.00254 -0.00261 -1.01407 D3 1.02738 0.00000 -0.00007 -0.00151 -0.00158 1.02580 D4 -3.14092 -0.00001 -0.00000 -0.00021 -0.00021 -3.14113 D5 -1.05341 -0.00001 -0.00000 -0.00043 -0.00043 -1.05384 D6 1.05469 0.00001 -0.00002 0.00007 0.00006 1.05475 D7 1.05302 0.00014 0.00016 0.00287 0.00303 1.05606 D8 3.14053 0.00013 0.00017 0.00265 0.00282 -3.13984 D9 -1.03455 0.00016 0.00015 0.00315 0.00330 -1.03125 D10 -1.05249 -0.00014 -0.00017 -0.00307 -0.00324 -1.05572 D11 1.03502 -0.00015 -0.00016 -0.00329 -0.00345 1.03157 D12 -3.14006 -0.00013 -0.00018 -0.00279 -0.00297 3.14016 D13 3.14023 0.00013 -0.00009 0.00561 0.00555 -3.13741 D14 0.00257 -0.00014 0.00014 -0.00564 -0.00552 -0.00295 D15 -3.14057 -0.00014 0.00014 -0.00569 -0.00553 3.13708 D16 0.00006 -0.00015 0.00007 -0.00629 -0.00621 -0.00614 D17 -0.00302 0.00014 -0.00009 0.00592 0.00581 0.00279 D18 3.13761 0.00013 -0.00016 0.00532 0.00514 -3.14044 D19 3.13941 0.00000 0.00006 0.00026 0.00032 3.13973 D20 -0.00111 0.00001 0.00002 0.00045 0.00047 -0.00064 D21 -0.00127 0.00001 0.00013 0.00083 0.00097 -0.00030 D22 3.14140 0.00002 0.00009 0.00103 0.00111 -3.14067 D23 -3.13926 0.00000 -0.00006 -0.00015 -0.00020 -3.13946 D24 0.00135 -0.00001 -0.00001 -0.00039 -0.00040 0.00094 D25 0.00137 -0.00001 -0.00013 -0.00075 -0.00088 0.00049 D26 -3.14121 -0.00002 -0.00009 -0.00099 -0.00107 3.14090 D27 -0.00210 0.00002 0.00006 0.00080 0.00087 -0.00123 D28 3.13567 0.00003 0.00007 0.00136 0.00144 3.13711 D29 3.13840 0.00001 0.00011 0.00061 0.00071 3.13911 D30 -0.00702 0.00002 0.00012 0.00117 0.00129 -0.00573 D31 0.00529 -0.00005 -0.00025 -0.00250 -0.00275 0.00253 D32 3.09476 0.00003 0.00017 0.00150 0.00167 3.09643 D33 -3.13250 -0.00006 -0.00027 -0.00306 -0.00333 -3.13583 D34 -0.04303 0.00002 0.00015 0.00094 0.00110 -0.04193 D35 -0.00519 0.00005 0.00026 0.00259 0.00284 -0.00234 D36 3.13221 0.00006 0.00027 0.00306 0.00333 3.13554 D37 -3.09464 -0.00003 -0.00017 -0.00144 -0.00161 -3.09625 D38 0.04276 -0.00002 -0.00016 -0.00097 -0.00113 0.04163 D39 2.77624 0.00016 0.00007 0.00421 0.00429 2.78053 D40 0.41332 -0.00022 -0.00046 -0.00743 -0.00790 0.40542 D41 -0.41854 0.00023 0.00050 0.00830 0.00882 -0.40972 D42 -2.78146 -0.00014 -0.00003 -0.00334 -0.00337 -2.78483 D43 0.00189 -0.00002 -0.00007 -0.00098 -0.00105 0.00085 D44 -3.13871 -0.00001 -0.00011 -0.00074 -0.00085 -3.13955 D45 -3.13549 -0.00003 -0.00008 -0.00145 -0.00152 -3.13702 D46 0.00709 -0.00002 -0.00012 -0.00120 -0.00133 0.00576 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.022678 0.001800 NO RMS Displacement 0.007016 0.001200 NO Predicted change in Energy=-3.424879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017945 -0.008032 -0.065102 2 8 0 0.074300 0.011776 1.375366 3 6 0 1.327567 0.009519 1.889325 4 6 0 1.337626 0.024801 3.368811 5 6 0 2.571994 0.018614 4.027609 6 6 0 2.642355 0.034431 5.407634 7 6 0 1.470310 0.058626 6.179174 8 6 0 0.231631 0.063227 5.520382 9 6 0 0.169184 0.047070 4.138603 10 1 0 -0.793234 0.052777 3.644572 11 1 0 -0.683266 0.076116 6.103011 12 7 0 1.534487 0.020665 7.565855 13 1 0 0.721475 0.358740 8.058788 14 1 0 2.399465 0.335286 7.979545 15 1 0 3.607882 0.025128 5.901787 16 1 0 3.475550 0.002262 3.431403 17 8 0 2.319523 -0.010977 1.193837 18 6 0 -1.486062 0.005897 -0.432810 19 1 0 -1.592180 -0.009048 -1.520107 20 1 0 -2.000778 -0.867240 -0.026897 21 1 0 -1.977280 0.904190 -0.053512 22 1 0 0.511600 0.860243 -0.462298 23 1 0 0.487925 -0.901649 -0.436319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443555 0.000000 3 C 2.372866 1.354561 0.000000 4 C 3.691939 2.360081 1.479599 0.000000 5 C 4.843427 3.643201 2.474054 1.399184 0.000000 6 C 6.085215 4.780649 3.756034 2.420580 1.381908 7 C 6.419527 5.002760 4.292504 2.813697 2.417548 8 C 5.591511 4.148319 3.793222 2.419495 2.776267 9 C 4.208229 2.765091 2.530319 1.399405 2.405541 10 H 3.790310 2.429730 2.753281 2.148811 3.387129 11 H 6.204462 4.788389 4.669372 3.400366 3.860999 12 N 7.787322 6.360375 5.680311 4.201660 3.687222 13 H 8.165712 6.723640 6.208991 4.742050 4.448652 14 H 8.407026 7.009010 6.192404 4.741600 3.968355 15 H 6.982227 5.742374 4.615185 3.401475 2.141413 16 H 4.942688 3.974402 2.644218 2.138959 1.082656 17 O 2.654938 2.252664 1.211652 2.386611 2.845150 18 C 1.513529 2.388361 3.648127 4.735599 6.030201 19 H 2.143654 3.340861 4.488818 5.699687 6.936733 20 H 2.161324 2.654235 3.939351 4.844741 6.175273 21 H 2.161313 2.654633 3.936631 4.845020 6.175410 22 H 1.091826 2.070782 2.630525 4.007203 5.011270 23 H 1.091906 2.070660 2.635117 4.007408 5.011674 6 7 8 9 10 6 C 0.000000 7 C 1.403406 0.000000 8 C 2.413530 1.402980 0.000000 9 C 2.779780 2.420122 1.383283 0.000000 10 H 3.861605 3.398216 2.137550 1.081826 0.000000 11 H 3.397799 2.154993 1.084740 2.141591 2.461008 12 N 2.426000 1.388684 2.425532 3.689283 4.560239 13 H 3.289919 2.045426 2.602072 3.971147 4.676886 14 H 2.600814 2.044800 3.289530 4.450849 5.391209 15 H 1.084674 2.155756 3.397940 3.864447 4.946272 16 H 2.144934 3.402119 3.858828 3.381449 4.274401 17 O 4.226390 5.057627 4.804558 3.646776 3.962249 18 C 7.152303 7.243014 6.196309 4.862032 4.136091 19 H 8.119530 8.286275 7.273238 5.926765 5.226475 20 H 7.204570 7.170844 6.051588 4.784986 3.972943 21 H 7.205666 7.172672 6.054320 4.787044 3.975260 22 H 6.299062 6.758022 6.042025 4.684740 4.384173 23 H 6.298381 6.756623 6.039781 4.683116 4.382461 11 12 13 14 15 11 H 0.000000 12 N 2.657333 0.000000 13 H 2.424508 1.009091 0.000000 14 H 3.618257 1.009115 1.680024 0.000000 15 H 4.296166 2.658592 3.618742 2.423540 0.000000 16 H 4.943551 4.567467 5.396730 4.685558 2.474032 17 O 5.755372 6.420272 7.058186 6.795007 4.881185 18 C 6.585314 8.550005 8.780943 9.272192 8.128700 19 H 7.677584 9.608935 9.861211 10.309955 9.062358 20 H 6.340468 8.422373 8.619280 9.214734 8.209914 21 H 6.345310 8.436106 8.566808 9.165673 8.211722 22 H 6.719065 8.136487 8.538410 8.666275 7.126426 23 H 6.714949 8.122853 8.591272 8.718415 7.124931 16 17 18 19 20 16 H 0.000000 17 O 2.518586 0.000000 18 C 6.288859 4.138689 0.000000 19 H 7.085158 4.760978 1.092565 0.000000 20 H 6.534986 4.570380 1.091818 1.770062 0.000000 21 H 6.533870 4.566829 1.091829 1.770086 1.771786 22 H 4.968102 2.601998 2.172886 2.510083 3.079905 23 H 4.970134 2.608727 2.172620 2.509616 2.522390 21 22 23 21 H 0.000000 22 H 2.522610 0.000000 23 H 3.079745 1.762243 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.457122 0.016174 -0.000111 2 8 0 -2.049723 -0.304883 0.000135 3 6 0 -1.200791 0.750639 0.004799 4 6 0 0.220607 0.339775 -0.000974 5 6 0 1.202984 1.336094 -0.002527 6 6 0 2.546174 1.011286 -0.005656 7 6 0 2.952961 -0.331872 -0.005852 8 6 0 1.969348 -1.332301 -0.005933 9 6 0 0.626722 -0.999403 -0.003029 10 1 0 -0.120400 -1.781805 -0.001216 11 1 0 2.267999 -2.375101 -0.011801 12 7 0 4.300211 -0.663692 -0.062914 13 1 0 4.545238 -1.588209 0.258792 14 1 0 4.945971 0.043319 0.255587 15 1 0 3.294258 1.796689 -0.011030 16 1 0 0.888056 2.371931 -0.000056 17 8 0 -1.585816 1.899489 0.005554 18 6 0 -4.226791 -1.287043 0.002357 19 1 0 -5.299498 -1.079683 0.001761 20 1 0 -3.993096 -1.882717 -0.882304 21 1 0 -3.993367 -1.879175 0.889478 22 1 0 -3.678295 0.623663 0.879733 23 1 0 -3.678585 0.619988 -0.882506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6029586 0.4407665 0.3788208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.9452949994 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= 390 RedAO= T EigKep= 1.33D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000063 0.000016 0.000094 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980884748 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.000254724 -0.000032475 -0.000618611 2 8 0.000137121 0.000340946 0.000630907 3 6 -0.000650751 -0.001072793 -0.000259112 4 6 0.000189000 0.000300895 0.000780673 5 6 -0.000341035 0.000022000 -0.000342614 6 6 -0.000315445 -0.000048711 -0.000061324 7 6 -0.000163421 -0.000006369 0.000099826 8 6 0.000284585 -0.000047989 0.000134234 9 6 0.000315924 0.000012148 -0.000568712 10 1 0.000156028 0.000014699 0.000151907 11 1 0.000072104 -0.000000453 -0.000023061 12 7 0.000064330 0.000431357 -0.000179532 13 1 0.000064549 -0.000185461 -0.000080803 14 1 -0.000077936 -0.000177289 -0.000040637 15 1 -0.000044320 -0.000001543 -0.000023818 16 1 -0.000055437 0.000012533 0.000120396 17 8 0.000364207 0.000404875 0.000072344 18 6 -0.000015683 0.000005855 -0.000016516 19 1 -0.000046860 0.000000610 0.000104775 20 1 0.000040862 0.000101411 -0.000054244 21 1 0.000033592 -0.000103402 -0.000052317 22 1 -0.000147014 -0.000163079 0.000100025 23 1 -0.000119125 0.000192236 0.000126214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072793 RMS 0.000272155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597585 RMS 0.000149630 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.55D-05 DEPred=-3.42D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 9.7063D-01 8.0564D-02 Trust test= 1.04D+00 RLast= 2.69D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00315 0.01479 0.01984 0.02028 0.02364 Eigenvalues --- 0.02560 0.02736 0.02750 0.02821 0.02829 Eigenvalues --- 0.02834 0.02838 0.02840 0.02842 0.03024 Eigenvalues --- 0.03743 0.05252 0.05455 0.05484 0.05651 Eigenvalues --- 0.11212 0.13655 0.15668 0.15834 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16014 Eigenvalues --- 0.16031 0.21936 0.22039 0.22402 0.23489 Eigenvalues --- 0.24392 0.24641 0.25016 0.26022 0.27862 Eigenvalues --- 0.29475 0.31759 0.31783 0.32113 0.32132 Eigenvalues --- 0.32407 0.33226 0.33248 0.33287 0.34153 Eigenvalues --- 0.37702 0.44421 0.44553 0.46539 0.49805 Eigenvalues --- 0.50293 0.50568 0.51852 0.54476 0.56176 Eigenvalues --- 0.56474 0.57346 1.00734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.40703014D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00084 -0.00084 Iteration 1 RMS(Cart)= 0.00526198 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00003689 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72792 0.00041 0.00000 0.00301 0.00301 2.73094 R2 2.86016 -0.00001 -0.00000 -0.00054 -0.00054 2.85962 R3 2.06325 -0.00024 0.00000 -0.00037 -0.00037 2.06289 R4 2.06340 -0.00026 0.00000 -0.00044 -0.00044 2.06297 R5 2.55975 -0.00021 -0.00000 -0.00118 -0.00118 2.55857 R6 2.79604 -0.00003 0.00001 0.00317 0.00317 2.79921 R7 2.28969 0.00025 -0.00000 -0.00043 -0.00043 2.28926 R8 2.64408 -0.00060 -0.00000 -0.00148 -0.00149 2.64259 R9 2.64449 -0.00059 -0.00000 -0.00221 -0.00222 2.64227 R10 2.61143 -0.00017 -0.00000 -0.00070 -0.00070 2.61073 R11 2.04592 -0.00011 0.00000 0.00008 0.00008 2.04600 R12 2.65205 -0.00028 -0.00000 -0.00057 -0.00057 2.65148 R13 2.04974 -0.00005 0.00000 0.00022 0.00022 2.04996 R14 2.65125 -0.00041 -0.00000 -0.00091 -0.00092 2.65033 R15 2.62423 -0.00030 -0.00000 -0.00140 -0.00140 2.62283 R16 2.61403 -0.00001 -0.00000 -0.00036 -0.00036 2.61367 R17 2.04986 -0.00007 0.00000 0.00024 0.00024 2.05010 R18 2.04435 -0.00021 0.00000 0.00004 0.00004 2.04439 R19 1.90691 -0.00015 -0.00000 -0.00041 -0.00041 1.90650 R20 1.90695 -0.00014 -0.00000 -0.00036 -0.00036 1.90660 R21 2.06465 -0.00010 0.00000 0.00016 0.00016 2.06481 R22 2.06324 -0.00012 0.00000 0.00006 0.00006 2.06329 R23 2.06326 -0.00012 0.00000 0.00006 0.00006 2.06332 A1 1.87999 0.00001 -0.00000 -0.00087 -0.00087 1.87911 A2 1.89769 0.00000 -0.00000 -0.00100 -0.00100 1.89669 A3 1.89744 -0.00003 -0.00000 -0.00126 -0.00126 1.89618 A4 1.95493 -0.00002 0.00000 0.00066 0.00066 1.95559 A5 1.95447 0.00001 0.00000 0.00087 0.00087 1.95533 A6 1.87806 0.00002 0.00000 0.00148 0.00148 1.87954 A7 2.02385 -0.00009 0.00000 -0.00044 -0.00044 2.02342 A8 1.96673 -0.00000 -0.00000 -0.00064 -0.00069 1.96604 A9 2.14087 0.00031 0.00000 0.00251 0.00246 2.14334 A10 2.17556 -0.00031 -0.00000 -0.00175 -0.00180 2.17375 A11 2.06776 -0.00001 -0.00000 -0.00019 -0.00019 2.06757 A12 2.14663 -0.00011 -0.00000 -0.00106 -0.00106 2.14556 A13 2.06880 0.00012 0.00000 0.00125 0.00126 2.07005 A14 2.11189 -0.00007 -0.00000 -0.00084 -0.00084 2.11104 A15 2.06808 0.00011 0.00000 0.00050 0.00050 2.06858 A16 2.10321 -0.00003 0.00000 0.00034 0.00034 2.10356 A17 2.10214 0.00009 -0.00000 0.00034 0.00034 2.10247 A18 2.09460 -0.00004 0.00000 0.00031 0.00031 2.09491 A19 2.08644 -0.00004 -0.00000 -0.00064 -0.00064 2.08580 A20 2.07059 -0.00011 0.00000 -0.00033 -0.00033 2.07026 A21 2.10587 -0.00000 0.00000 0.00016 0.00016 2.10603 A22 2.10573 0.00011 -0.00000 0.00022 0.00022 2.10594 A23 2.10467 -0.00002 0.00000 0.00009 0.00009 2.10476 A24 2.08573 -0.00001 -0.00000 -0.00065 -0.00065 2.08508 A25 2.09277 0.00003 0.00000 0.00057 0.00057 2.09334 A26 2.10828 -0.00001 -0.00000 -0.00050 -0.00050 2.10778 A27 2.08481 0.00007 0.00000 0.00069 0.00069 2.08550 A28 2.09009 -0.00006 0.00000 -0.00019 -0.00019 2.08990 A29 2.02795 0.00003 0.00000 0.00224 0.00223 2.03018 A30 2.02690 0.00008 0.00000 0.00258 0.00256 2.02946 A31 1.96697 0.00005 0.00000 0.00278 0.00276 1.96973 A32 1.91332 0.00007 0.00000 0.00055 0.00055 1.91386 A33 1.93864 0.00001 0.00000 0.00007 0.00007 1.93871 A34 1.93861 0.00002 0.00000 0.00014 0.00014 1.93875 A35 1.88942 -0.00004 -0.00000 -0.00034 -0.00034 1.88907 A36 1.88944 -0.00004 -0.00000 -0.00034 -0.00034 1.88910 A37 1.89305 -0.00002 0.00000 -0.00010 -0.00010 1.89294 D1 -3.13608 -0.00001 -0.00000 -0.00198 -0.00199 -3.13807 D2 -1.01407 -0.00003 -0.00000 -0.00229 -0.00230 -1.01637 D3 1.02580 -0.00001 -0.00000 -0.00178 -0.00178 1.02402 D4 -3.14113 0.00001 -0.00000 0.00015 0.00015 -3.14098 D5 -1.05384 0.00001 -0.00000 0.00012 0.00012 -1.05372 D6 1.05475 0.00000 0.00000 0.00013 0.00013 1.05488 D7 1.05606 0.00001 0.00000 0.00156 0.00156 1.05762 D8 -3.13984 0.00001 0.00000 0.00153 0.00153 -3.13830 D9 -1.03125 0.00000 0.00000 0.00154 0.00154 -1.02970 D10 -1.05572 -0.00001 -0.00000 -0.00144 -0.00145 -1.05717 D11 1.03157 -0.00001 -0.00000 -0.00147 -0.00148 1.03009 D12 3.14016 -0.00002 -0.00000 -0.00146 -0.00147 3.13869 D13 -3.13741 -0.00025 0.00000 -0.00922 -0.00923 3.13654 D14 -0.00295 0.00025 -0.00000 0.00914 0.00916 0.00620 D15 3.13708 0.00025 -0.00000 0.00920 0.00919 -3.13692 D16 -0.00614 0.00025 -0.00001 0.00905 0.00903 0.00289 D17 0.00279 -0.00026 0.00000 -0.00962 -0.00960 -0.00681 D18 -3.14044 -0.00026 0.00000 -0.00977 -0.00976 3.13299 D19 3.13973 0.00002 0.00000 0.00082 0.00082 3.14055 D20 -0.00064 0.00001 0.00000 0.00052 0.00052 -0.00011 D21 -0.00030 0.00001 0.00000 0.00097 0.00097 0.00067 D22 -3.14067 0.00001 0.00000 0.00067 0.00067 -3.13999 D23 -3.13946 -0.00002 -0.00000 -0.00077 -0.00077 -3.14023 D24 0.00094 -0.00001 -0.00000 -0.00057 -0.00057 0.00037 D25 0.00049 -0.00001 -0.00000 -0.00092 -0.00092 -0.00043 D26 3.14090 -0.00001 -0.00000 -0.00073 -0.00073 3.14017 D27 -0.00123 -0.00001 0.00000 -0.00010 -0.00009 -0.00133 D28 3.13711 -0.00001 0.00000 0.00023 0.00023 3.13735 D29 3.13911 -0.00000 0.00000 0.00021 0.00021 3.13932 D30 -0.00573 -0.00000 0.00000 0.00053 0.00054 -0.00519 D31 0.00253 0.00001 -0.00000 -0.00083 -0.00083 0.00171 D32 3.09643 -0.00001 0.00000 0.00026 0.00026 3.09669 D33 -3.13583 0.00001 -0.00000 -0.00115 -0.00116 -3.13698 D34 -0.04193 -0.00001 0.00000 -0.00007 -0.00007 -0.04200 D35 -0.00234 -0.00001 0.00000 0.00087 0.00087 -0.00147 D36 3.13554 -0.00001 0.00000 0.00120 0.00120 3.13674 D37 -3.09625 0.00001 -0.00000 -0.00021 -0.00021 -3.09646 D38 0.04163 0.00001 -0.00000 0.00012 0.00011 0.04175 D39 2.78053 0.00012 0.00000 0.00504 0.00505 2.78558 D40 0.40542 -0.00009 -0.00001 -0.00542 -0.00543 0.39999 D41 -0.40972 0.00010 0.00001 0.00613 0.00615 -0.40358 D42 -2.78483 -0.00012 -0.00000 -0.00432 -0.00433 -2.78916 D43 0.00085 0.00001 -0.00000 0.00001 0.00000 0.00085 D44 -3.13955 0.00001 -0.00000 -0.00019 -0.00019 -3.13975 D45 -3.13702 0.00001 -0.00000 -0.00032 -0.00032 -3.13734 D46 0.00576 0.00000 -0.00000 -0.00052 -0.00052 0.00525 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.023810 0.001800 NO RMS Displacement 0.005269 0.001200 NO Predicted change in Energy=-1.205127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017989 -0.007262 -0.066147 2 8 0 0.074906 0.005534 1.375957 3 6 0 1.327978 -0.003081 1.888673 4 6 0 1.338354 0.017887 3.369765 5 6 0 2.572320 0.017334 4.027676 6 6 0 2.642036 0.037619 5.407303 7 6 0 1.470113 0.060880 6.178509 8 6 0 0.232138 0.060947 5.519410 9 6 0 0.170201 0.040281 4.137860 10 1 0 -0.792171 0.042346 3.643664 11 1 0 -0.682758 0.074200 6.102274 12 7 0 1.534032 0.027727 7.564582 13 1 0 0.719335 0.360296 8.058038 14 1 0 2.398621 0.341178 7.979515 15 1 0 3.607333 0.032900 5.902226 16 1 0 3.475999 0.001500 3.431565 17 8 0 2.320947 -0.014117 1.194813 18 6 0 -1.486266 0.010167 -0.431890 19 1 0 -1.594352 0.000433 -1.519137 20 1 0 -2.001619 -0.864243 -0.029458 21 1 0 -1.976067 0.907247 -0.047828 22 1 0 0.512322 0.862613 -0.458258 23 1 0 0.486716 -0.899965 -0.440456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445150 0.000000 3 C 2.373387 1.353936 0.000000 4 C 3.694022 2.360450 1.481277 0.000000 5 C 4.844554 3.642641 2.474700 1.398398 0.000000 6 C 6.085755 4.779429 3.756217 2.418995 1.381536 7 C 6.419878 5.001417 4.292667 2.812161 2.417197 8 C 5.591572 4.146806 3.793049 2.417963 2.775541 9 C 4.208486 2.763764 2.530053 1.398232 2.404754 10 H 3.790056 2.428100 2.752651 2.148198 3.386427 11 H 6.204674 4.787154 4.669418 3.399216 3.860404 12 N 7.787042 6.358350 5.679732 4.199390 3.686171 13 H 8.165852 6.722451 6.209956 4.741343 4.449157 14 H 8.407978 7.008515 6.193799 4.741146 3.968888 15 H 6.983270 5.741594 4.615773 3.400272 2.141362 16 H 4.943887 3.974037 2.644717 2.138600 1.082698 17 O 2.657196 2.253419 1.211425 2.386824 2.844168 18 C 1.513245 2.388638 3.647624 4.736151 6.029917 19 H 2.143866 3.341859 4.489231 5.701091 6.937477 20 H 2.161146 2.653989 3.937898 4.846473 6.177251 21 H 2.161187 2.654570 3.936426 4.843170 6.171670 22 H 1.091633 2.071295 2.631123 4.006202 5.008163 23 H 1.091675 2.070959 2.633812 4.010677 5.015515 6 7 8 9 10 6 C 0.000000 7 C 1.403105 0.000000 8 C 2.412617 1.402496 0.000000 9 C 2.778752 2.419596 1.383093 0.000000 10 H 3.860598 3.397604 2.137283 1.081847 0.000000 11 H 3.396848 2.154261 1.084868 2.141872 2.461249 12 N 2.425206 1.387942 2.424615 3.688173 4.559060 13 H 3.290486 2.045958 2.602230 3.971367 4.676798 14 H 2.601475 2.045559 3.290029 4.451371 5.391665 15 H 1.084790 2.155186 3.396951 3.863537 4.945384 16 H 2.144840 3.401883 3.858143 3.380629 4.273631 17 O 4.225026 5.056359 4.803217 3.645571 3.961257 18 C 7.151210 7.241556 6.194632 4.860803 4.134362 19 H 8.119356 8.285431 7.271924 5.925947 5.224918 20 H 7.206612 7.172701 6.052734 4.785552 3.971964 21 H 7.200110 7.166573 6.048681 4.783104 3.971999 22 H 6.294530 6.753283 6.037690 4.681621 4.381815 23 H 6.302440 6.760251 6.042199 4.684572 4.382184 11 12 13 14 15 11 H 0.000000 12 N 2.656061 0.000000 13 H 2.423371 1.008876 0.000000 14 H 3.618038 1.008927 1.681229 0.000000 15 H 4.294951 2.657449 3.618736 2.423046 0.000000 16 H 4.942998 4.566591 5.397424 4.686147 2.474349 17 O 5.754408 6.418329 7.057563 6.794442 4.880239 18 C 6.583694 8.547870 8.778732 9.271119 8.128118 19 H 7.676090 9.607367 9.859256 10.309429 9.062849 20 H 6.341783 8.424125 8.620364 9.217309 8.212800 21 H 6.339588 8.428709 8.559755 9.159506 8.206216 22 H 6.714938 8.130615 8.533609 8.661757 7.122028 23 H 6.717438 8.126384 8.594578 8.723057 7.130084 16 17 18 19 20 16 H 0.000000 17 O 2.517429 0.000000 18 C 6.288913 4.140244 0.000000 19 H 7.086460 4.763959 1.092650 0.000000 20 H 6.537009 4.572322 1.091848 1.769936 0.000000 21 H 6.530817 4.566990 1.091861 1.769963 1.771770 22 H 4.965443 2.602388 2.172950 2.511353 3.079902 23 H 4.974032 2.612132 2.172803 2.510999 2.522301 21 22 23 21 H 0.000000 22 H 2.522404 0.000000 23 H 3.079850 1.762854 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.458087 0.016227 0.003794 2 8 0 -2.049022 -0.304605 -0.003977 3 6 0 -1.201371 0.751154 -0.005162 4 6 0 0.221703 0.340009 -0.006345 5 6 0 1.203207 1.336076 -0.001884 6 6 0 2.545870 1.010653 -0.001508 7 6 0 2.952319 -0.332290 -0.004009 8 6 0 1.968531 -1.331855 -0.008988 9 6 0 0.626231 -0.998422 -0.009621 10 1 0 -0.121098 -1.780654 -0.011752 11 1 0 2.267375 -2.374730 -0.015557 12 7 0 4.298925 -0.664254 -0.057228 13 1 0 4.544048 -1.590736 0.258014 14 1 0 4.945936 0.041751 0.260370 15 1 0 3.294699 1.795525 -0.002007 16 1 0 0.888445 2.372002 0.002169 17 8 0 -1.584407 1.900373 0.006237 18 6 0 -4.225918 -1.287735 0.008980 19 1 0 -5.299074 -1.082326 0.014293 20 1 0 -3.996221 -1.882246 -0.877546 21 1 0 -3.987109 -1.880624 0.894199 22 1 0 -3.673688 0.622218 0.885811 23 1 0 -3.683261 0.620564 -0.877016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6023326 0.4409219 0.3789206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0140100255 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000026 0.000039 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980882915 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0040 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 0.000229312 -0.000055032 0.000242925 2 8 0.000088733 -0.000445947 -0.000324502 3 6 -0.000425286 0.001648036 0.001226518 4 6 0.000177120 -0.000422598 -0.001004367 5 6 0.000061915 -0.000098499 -0.000269284 6 6 0.000176610 -0.000003114 0.000240994 7 6 -0.000094849 0.000100982 0.000099071 8 6 -0.000170067 0.000007830 0.000385482 9 6 -0.000324505 -0.000086484 -0.000155984 10 1 0.000191107 0.000001486 0.000134547 11 1 0.000085859 -0.000009348 -0.000119706 12 7 0.000077942 0.000157986 0.000095280 13 1 0.000055983 -0.000080936 -0.000052610 14 1 -0.000076301 -0.000080502 -0.000046263 15 1 -0.000067676 -0.000009331 -0.000091063 16 1 -0.000090483 0.000007307 0.000136340 17 8 0.000311615 -0.000640967 -0.000428006 18 6 -0.000178648 -0.000018214 -0.000128958 19 1 0.000005826 0.000005815 0.000142399 20 1 0.000063678 0.000117179 -0.000049140 21 1 0.000065556 -0.000118135 -0.000044945 22 1 -0.000080308 -0.000146655 0.000032774 23 1 -0.000083133 0.000169139 -0.000021502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648036 RMS 0.000332202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654845 RMS 0.000153511 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.83D-06 DEPred=-1.21D-05 R=-1.52D-01 Trust test=-1.52D-01 RLast= 2.73D-02 DXMaxT set to 2.89D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00315 0.01456 0.01982 0.02028 0.02438 Eigenvalues --- 0.02563 0.02683 0.02739 0.02823 0.02829 Eigenvalues --- 0.02835 0.02838 0.02839 0.02842 0.02966 Eigenvalues --- 0.05251 0.05368 0.05474 0.05647 0.06323 Eigenvalues --- 0.11140 0.13663 0.15633 0.15741 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16035 0.21773 0.21932 0.22107 0.23186 Eigenvalues --- 0.24368 0.24396 0.25017 0.25850 0.28049 Eigenvalues --- 0.29577 0.31759 0.31787 0.32113 0.32134 Eigenvalues --- 0.32477 0.33215 0.33247 0.33290 0.34986 Eigenvalues --- 0.36258 0.44422 0.44564 0.46361 0.49691 Eigenvalues --- 0.50295 0.50515 0.51350 0.52991 0.56189 Eigenvalues --- 0.56474 0.58222 1.00411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.80958091D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49493 0.25575 0.24932 Iteration 1 RMS(Cart)= 0.00514646 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73094 -0.00017 -0.00266 0.00277 0.00011 2.73104 R2 2.85962 0.00006 0.00054 -0.00043 0.00011 2.85972 R3 2.06289 -0.00017 -0.00001 -0.00046 -0.00047 2.06242 R4 2.06297 -0.00017 0.00004 -0.00053 -0.00049 2.06247 R5 2.55857 -0.00005 0.00094 -0.00121 -0.00026 2.55830 R6 2.79921 -0.00065 -0.00315 0.00260 -0.00055 2.79866 R7 2.28926 0.00051 0.00053 -0.00026 0.00027 2.28953 R8 2.64259 0.00003 0.00115 -0.00133 -0.00018 2.64241 R9 2.64227 0.00029 0.00197 -0.00186 0.00011 2.64239 R10 2.61073 0.00021 0.00069 -0.00052 0.00017 2.61090 R11 2.04600 -0.00015 -0.00031 -0.00005 -0.00036 2.04564 R12 2.65148 0.00011 0.00046 -0.00044 0.00002 2.65150 R13 2.04996 -0.00010 -0.00034 0.00012 -0.00023 2.04973 R14 2.65033 0.00006 0.00073 -0.00079 -0.00006 2.65027 R15 2.62283 -0.00000 0.00121 -0.00138 -0.00017 2.62266 R16 2.61367 0.00030 0.00048 -0.00013 0.00035 2.61402 R17 2.05010 -0.00014 -0.00041 0.00010 -0.00031 2.04979 R18 2.04439 -0.00023 -0.00045 -0.00016 -0.00061 2.04378 R19 1.90650 -0.00010 0.00024 -0.00046 -0.00022 1.90628 R20 1.90660 -0.00011 0.00020 -0.00043 -0.00023 1.90636 R21 2.06481 -0.00014 -0.00036 0.00003 -0.00033 2.06448 R22 2.06329 -0.00014 -0.00030 -0.00006 -0.00037 2.06293 R23 2.06332 -0.00014 -0.00030 -0.00006 -0.00037 2.06295 A1 1.87911 0.00007 0.00102 -0.00065 0.00038 1.87949 A2 1.89669 -0.00002 0.00107 -0.00111 -0.00004 1.89665 A3 1.89618 0.00003 0.00116 -0.00089 0.00027 1.89645 A4 1.95559 -0.00002 -0.00077 0.00058 -0.00018 1.95541 A5 1.95533 -0.00005 -0.00089 0.00070 -0.00019 1.95515 A6 1.87954 -0.00001 -0.00147 0.00125 -0.00021 1.87933 A7 2.02342 -0.00009 0.00011 -0.00055 -0.00044 2.02298 A8 1.96604 0.00025 0.00109 -0.00004 0.00103 1.96707 A9 2.14334 -0.00032 -0.00263 0.00164 -0.00100 2.14233 A10 2.17375 0.00008 0.00157 -0.00153 0.00003 2.17378 A11 2.06757 0.00000 0.00012 -0.00025 -0.00012 2.06745 A12 2.14556 0.00014 0.00115 -0.00072 0.00043 2.14599 A13 2.07005 -0.00014 -0.00127 0.00097 -0.00031 2.06975 A14 2.11104 0.00007 0.00079 -0.00066 0.00014 2.11118 A15 2.06858 0.00003 -0.00030 0.00054 0.00024 2.06882 A16 2.10356 -0.00010 -0.00049 0.00011 -0.00038 2.10318 A17 2.10247 0.00006 -0.00016 0.00033 0.00017 2.10264 A18 2.09491 -0.00008 -0.00042 0.00016 -0.00026 2.09465 A19 2.08580 0.00002 0.00058 -0.00049 0.00009 2.08589 A20 2.07026 -0.00003 0.00016 -0.00034 -0.00018 2.07008 A21 2.10603 -0.00005 -0.00022 0.00006 -0.00016 2.10587 A22 2.10594 0.00009 -0.00001 0.00031 0.00030 2.10624 A23 2.10476 -0.00003 -0.00010 0.00004 -0.00006 2.10470 A24 2.08508 0.00007 0.00064 -0.00043 0.00021 2.08529 A25 2.09334 -0.00004 -0.00054 0.00039 -0.00015 2.09319 A26 2.10778 0.00007 0.00058 -0.00034 0.00024 2.10802 A27 2.08550 -0.00000 -0.00057 0.00067 0.00009 2.08559 A28 2.08990 -0.00007 -0.00001 -0.00033 -0.00033 2.08957 A29 2.03018 0.00001 -0.00184 0.00232 0.00050 2.03068 A30 2.02946 0.00002 -0.00202 0.00262 0.00063 2.03009 A31 1.96973 0.00002 -0.00219 0.00291 0.00075 1.97048 A32 1.91386 0.00001 -0.00028 0.00053 0.00025 1.91411 A33 1.93871 0.00000 -0.00011 0.00007 -0.00004 1.93867 A34 1.93875 -0.00001 -0.00014 0.00008 -0.00007 1.93869 A35 1.88907 -0.00000 0.00026 -0.00029 -0.00003 1.88904 A36 1.88910 -0.00000 0.00027 -0.00032 -0.00005 1.88904 A37 1.89294 -0.00000 0.00004 -0.00010 -0.00006 1.89288 D1 -3.13807 -0.00002 0.00150 -0.00232 -0.00081 -3.13888 D2 -1.01637 -0.00001 0.00181 -0.00264 -0.00083 -1.01720 D3 1.02402 -0.00001 0.00129 -0.00226 -0.00096 1.02306 D4 -3.14098 -0.00002 -0.00002 -0.00025 -0.00027 -3.14125 D5 -1.05372 -0.00001 0.00004 -0.00022 -0.00018 -1.05390 D6 1.05488 -0.00002 -0.00008 -0.00024 -0.00033 1.05456 D7 1.05762 -0.00003 -0.00154 0.00119 -0.00036 1.05726 D8 -3.13830 -0.00002 -0.00148 0.00122 -0.00026 -3.13857 D9 -1.02970 -0.00003 -0.00160 0.00120 -0.00041 -1.03011 D10 -1.05717 0.00004 0.00154 -0.00135 0.00019 -1.05698 D11 1.03009 0.00004 0.00161 -0.00132 0.00028 1.03038 D12 3.13869 0.00004 0.00148 -0.00134 0.00014 3.13883 D13 3.13654 0.00040 0.00328 0.00339 0.00668 -3.13997 D14 0.00620 -0.00039 -0.00325 -0.00314 -0.00639 -0.00019 D15 -3.13692 -0.00041 -0.00326 -0.00359 -0.00684 3.13943 D16 0.00289 -0.00040 -0.00301 -0.00361 -0.00662 -0.00373 D17 -0.00681 0.00040 0.00340 0.00310 0.00650 -0.00031 D18 3.13299 0.00041 0.00365 0.00308 0.00672 3.13971 D19 3.14055 -0.00003 -0.00049 0.00005 -0.00045 3.14010 D20 -0.00011 -0.00001 -0.00038 0.00032 -0.00006 -0.00017 D21 0.00067 -0.00004 -0.00073 0.00007 -0.00066 0.00000 D22 -3.13999 -0.00002 -0.00062 0.00034 -0.00028 -3.14027 D23 -3.14023 0.00003 0.00044 0.00001 0.00044 -3.13979 D24 0.00037 0.00001 0.00039 -0.00033 0.00006 0.00043 D25 -0.00043 0.00004 0.00068 -0.00002 0.00067 0.00024 D26 3.14017 0.00002 0.00064 -0.00035 0.00028 3.14046 D27 -0.00133 0.00001 -0.00017 0.00022 0.00005 -0.00128 D28 3.13735 0.00001 -0.00048 0.00056 0.00008 3.13743 D29 3.13932 -0.00002 -0.00028 -0.00006 -0.00034 3.13897 D30 -0.00519 -0.00001 -0.00059 0.00028 -0.00031 -0.00551 D31 0.00171 0.00002 0.00110 -0.00055 0.00056 0.00226 D32 3.09669 -0.00001 -0.00055 0.00016 -0.00039 3.09631 D33 -3.13698 0.00002 0.00141 -0.00088 0.00053 -3.13646 D34 -0.04200 -0.00001 -0.00024 -0.00018 -0.00041 -0.04241 D35 -0.00147 -0.00002 -0.00115 0.00060 -0.00055 -0.00202 D36 3.13674 -0.00002 -0.00144 0.00092 -0.00052 3.13622 D37 -3.09646 0.00001 0.00051 -0.00010 0.00041 -3.09606 D38 0.04175 0.00001 0.00022 0.00021 0.00044 0.04218 D39 2.78558 0.00006 -0.00362 0.00555 0.00192 2.78750 D40 0.39999 -0.00002 0.00471 -0.00547 -0.00075 0.39924 D41 -0.40358 0.00002 -0.00530 0.00626 0.00095 -0.40263 D42 -2.78916 -0.00005 0.00303 -0.00476 -0.00172 -2.79089 D43 0.00085 -0.00001 0.00026 -0.00032 -0.00006 0.00079 D44 -3.13975 0.00001 0.00031 0.00001 0.00032 -3.13943 D45 -3.13734 -0.00001 0.00054 -0.00064 -0.00010 -3.13744 D46 0.00525 0.00001 0.00059 -0.00030 0.00029 0.00553 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.019749 0.001800 NO RMS Displacement 0.005139 0.001200 NO Predicted change in Energy=-8.722682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017798 -0.007144 -0.066412 2 8 0 0.073546 0.011109 1.375789 3 6 0 1.326179 0.006307 1.889260 4 6 0 1.337025 0.023598 3.370106 5 6 0 2.571164 0.017983 4.027463 6 6 0 2.641692 0.035205 5.407182 7 6 0 1.470384 0.060327 6.179283 8 6 0 0.232087 0.064728 5.520872 9 6 0 0.169431 0.047097 4.139124 10 1 0 -0.793042 0.052797 3.645863 11 1 0 -0.682441 0.078970 6.103979 12 7 0 1.535388 0.023645 7.565125 13 1 0 0.721833 0.355858 8.060460 14 1 0 2.401219 0.332579 7.980554 15 1 0 3.607261 0.026634 5.901258 16 1 0 3.474537 0.001043 3.431266 17 8 0 2.318968 -0.012274 1.195054 18 6 0 -1.485641 0.005493 -0.434320 19 1 0 -1.592394 -0.008162 -1.521482 20 1 0 -1.999345 -0.868611 -0.029651 21 1 0 -1.978023 0.902510 -0.053982 22 1 0 0.510753 0.862372 -0.460991 23 1 0 0.489346 -0.899641 -0.437141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445206 0.000000 3 C 2.372995 1.353796 0.000000 4 C 3.694069 2.360897 1.480987 0.000000 5 C 4.843879 3.642735 2.474275 1.398302 0.000000 6 C 6.085632 4.779967 3.755954 2.419084 1.381628 7 C 6.420898 5.002712 4.292785 2.812580 2.417403 8 C 5.593331 4.148460 3.793291 2.418341 2.775560 9 C 4.210051 2.765232 2.530142 1.398291 2.404504 10 H 3.792833 2.430216 2.752982 2.148042 3.385958 11 H 6.206681 4.788726 4.669442 3.399319 3.860257 12 N 7.788048 6.359640 5.679746 4.199706 3.686179 13 H 8.168530 6.724876 6.210566 4.742181 4.449635 14 H 8.409561 7.010301 6.194032 4.741751 3.969229 15 H 6.982498 5.741712 4.615179 3.400104 2.141187 16 H 4.942694 3.973893 2.644476 2.138506 1.082507 17 O 2.655522 2.252805 1.211568 2.386703 2.843775 18 C 1.513301 2.389057 3.647651 4.737239 6.030368 19 H 2.143965 3.342142 4.489036 5.701767 6.937341 20 H 2.161020 2.654439 3.937869 4.846210 6.175417 21 H 2.161043 2.654765 3.936638 4.846278 6.175409 22 H 1.091383 2.071126 2.630864 4.007939 5.010440 23 H 1.091415 2.071007 2.633092 4.008249 5.010857 6 7 8 9 10 6 C 0.000000 7 C 1.403115 0.000000 8 C 2.412466 1.402463 0.000000 9 C 2.778523 2.419690 1.383280 0.000000 10 H 3.860046 3.397259 2.136982 1.081524 0.000000 11 H 3.396660 2.154222 1.084702 2.141811 2.460742 12 N 2.425028 1.387851 2.424717 3.688343 4.558843 13 H 3.290678 2.046093 2.602714 3.972073 4.677111 14 H 2.601634 2.045765 3.290427 4.451849 5.391765 15 H 1.084669 2.155152 3.396755 3.863187 4.944711 16 H 2.144539 3.401727 3.857978 3.380372 4.273286 17 O 4.224740 5.056471 4.803509 3.645762 3.961730 18 C 7.152546 7.244366 6.198259 4.863886 4.138819 19 H 8.120084 8.287767 7.275218 5.928705 5.229162 20 H 7.205225 7.173061 6.054644 4.787567 3.976627 21 H 7.205436 7.173170 6.055201 4.788050 3.976813 22 H 6.297664 6.757026 6.041240 4.684254 4.384238 23 H 6.297829 6.757295 6.041035 4.684107 4.384356 11 12 13 14 15 11 H 0.000000 12 N 2.656459 0.000000 13 H 2.424144 1.008759 0.000000 14 H 3.618675 1.008804 1.681446 0.000000 15 H 4.294808 2.657277 3.618873 2.423141 0.000000 16 H 4.942665 4.566137 5.397473 4.685931 2.473688 17 O 5.754504 6.418184 7.058340 6.794755 4.879505 18 C 6.587859 8.550911 8.783906 9.274954 8.128816 19 H 7.680056 9.609915 9.864167 10.312795 9.062820 20 H 6.344570 8.424434 8.622879 9.217983 8.210431 21 H 6.346434 8.436068 8.569261 9.168225 8.211421 22 H 6.718353 8.134610 8.539101 8.666846 7.124959 23 H 6.716920 8.122987 8.592995 8.719588 7.124232 16 17 18 19 20 16 H 0.000000 17 O 2.517173 0.000000 18 C 6.288573 4.138868 0.000000 19 H 7.085450 4.762178 1.092476 0.000000 20 H 6.534343 4.569578 1.091653 1.769616 0.000000 21 H 6.533759 4.567390 1.091667 1.769630 1.771416 22 H 4.967451 2.603293 2.172681 2.511115 3.079440 23 H 4.968619 2.607489 2.172521 2.510811 2.522022 21 22 23 21 H 0.000000 22 H 2.522156 0.000000 23 H 3.079362 1.762304 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.458298 0.017015 0.001683 2 8 0 -2.049527 -0.305447 -0.000211 3 6 0 -1.201214 0.749599 0.002308 4 6 0 0.221710 0.339003 -0.002074 5 6 0 1.202696 1.335452 -0.002705 6 6 0 2.545639 1.010802 -0.004958 7 6 0 2.953113 -0.331844 -0.005117 8 6 0 1.969920 -1.331961 -0.005733 9 6 0 0.627267 -0.999182 -0.003767 10 1 0 -0.119172 -1.781819 -0.002238 11 1 0 2.269094 -2.374576 -0.010940 12 7 0 4.299776 -0.662689 -0.061420 13 1 0 4.546924 -1.588519 0.253779 14 1 0 4.947502 0.044513 0.251628 15 1 0 3.293708 1.796220 -0.009331 16 1 0 0.887774 2.371135 -0.000137 17 8 0 -1.584694 1.898873 0.005740 18 6 0 -4.228162 -1.285824 0.002298 19 1 0 -5.300896 -1.079076 0.003380 20 1 0 -3.995640 -1.879654 -0.883707 21 1 0 -3.993888 -1.879879 0.887708 22 1 0 -3.676975 0.622283 0.883129 23 1 0 -3.679115 0.622422 -0.879174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6054355 0.4406918 0.3788136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0031290346 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000022 0.000019 -0.000019 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) = -554.980891407 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060198 -0.000010170 0.000256829 2 8 -0.000084608 0.000092728 -0.000245638 3 6 -0.000250123 -0.000265215 0.000852169 4 6 0.000066030 0.000061562 -0.000852772 5 6 0.000078490 0.000009632 -0.000055261 6 6 0.000124206 -0.000004162 0.000110186 7 6 -0.000025523 -0.000006842 0.000095075 8 6 -0.000099883 0.000000485 0.000166954 9 6 -0.000156920 0.000015030 0.000019179 10 1 -0.000008714 0.000000848 0.000008748 11 1 -0.000000400 -0.000013171 -0.000056480 12 7 0.000020607 0.000093010 0.000005932 13 1 0.000005674 -0.000034610 -0.000009573 14 1 -0.000016635 -0.000032442 -0.000022180 15 1 -0.000003129 -0.000015106 -0.000041815 16 1 0.000000624 -0.000000233 0.000043820 17 8 0.000337897 0.000097572 -0.000245660 18 6 -0.000075371 0.000001287 -0.000019446 19 1 0.000029221 -0.000000145 0.000033403 20 1 0.000003066 0.000012620 -0.000002017 21 1 0.000001193 -0.000012825 -0.000002284 22 1 -0.000008700 -0.000015536 -0.000024027 23 1 0.000002801 0.000025682 -0.000015142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852772 RMS 0.000172947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587494 RMS 0.000085276 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.49D-06 DEPred=-8.72D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 4.8532D-01 5.0688D-02 Trust test= 9.74D-01 RLast= 1.69D-02 DXMaxT set to 2.89D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00315 0.01426 0.01980 0.02028 0.02495 Eigenvalues --- 0.02563 0.02714 0.02741 0.02824 0.02829 Eigenvalues --- 0.02834 0.02835 0.02838 0.02842 0.02867 Eigenvalues --- 0.05251 0.05425 0.05475 0.05645 0.07177 Eigenvalues --- 0.11154 0.13671 0.15343 0.15965 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16034 Eigenvalues --- 0.16060 0.21813 0.21998 0.22840 0.23508 Eigenvalues --- 0.24358 0.24807 0.24987 0.26505 0.28639 Eigenvalues --- 0.30487 0.31753 0.31808 0.32113 0.32142 Eigenvalues --- 0.32456 0.33212 0.33247 0.33292 0.34380 Eigenvalues --- 0.38124 0.44182 0.44423 0.46142 0.47983 Eigenvalues --- 0.50136 0.50327 0.51112 0.54720 0.56199 Eigenvalues --- 0.56501 0.58089 0.99948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.16085614D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02133 0.01617 -0.13124 0.09374 Iteration 1 RMS(Cart)= 0.00080918 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73104 -0.00023 -0.00031 -0.00063 -0.00095 2.73010 R2 2.85972 0.00004 0.00008 0.00017 0.00025 2.85997 R3 2.06242 -0.00001 -0.00010 0.00010 0.00000 2.06242 R4 2.06247 -0.00001 -0.00010 0.00009 -0.00001 2.06247 R5 2.55830 0.00007 0.00008 0.00026 0.00034 2.55864 R6 2.79866 -0.00059 -0.00047 -0.00132 -0.00179 2.79686 R7 2.28953 0.00042 0.00011 0.00041 0.00052 2.29006 R8 2.64241 0.00013 0.00009 0.00012 0.00021 2.64262 R9 2.64239 0.00023 0.00024 0.00026 0.00050 2.64289 R10 2.61090 0.00012 0.00010 0.00008 0.00018 2.61108 R11 2.04564 -0.00002 -0.00011 0.00003 -0.00007 2.04557 R12 2.65150 0.00012 0.00004 0.00005 0.00009 2.65160 R13 2.04973 -0.00002 -0.00008 0.00002 -0.00006 2.04967 R14 2.65027 0.00009 0.00006 0.00001 0.00008 2.65035 R15 2.62266 -0.00003 0.00013 -0.00003 0.00010 2.62276 R16 2.61402 0.00013 0.00011 0.00008 0.00019 2.61421 R17 2.04979 -0.00003 -0.00011 0.00001 -0.00009 2.04970 R18 2.04378 0.00000 -0.00017 0.00016 -0.00001 2.04377 R19 1.90628 -0.00002 -0.00001 0.00001 0.00001 1.90628 R20 1.90636 -0.00003 -0.00001 -0.00001 -0.00002 1.90634 R21 2.06448 -0.00004 -0.00011 -0.00001 -0.00012 2.06436 R22 2.06293 -0.00001 -0.00011 0.00008 -0.00003 2.06289 R23 2.06295 -0.00001 -0.00011 0.00008 -0.00003 2.06292 A1 1.87949 -0.00002 0.00019 -0.00012 0.00007 1.87956 A2 1.89665 0.00002 0.00017 0.00020 0.00037 1.89702 A3 1.89645 0.00002 0.00016 0.00019 0.00035 1.89680 A4 1.95541 -0.00001 -0.00014 -0.00010 -0.00025 1.95516 A5 1.95515 0.00000 -0.00014 -0.00008 -0.00022 1.95493 A6 1.87933 -0.00001 -0.00022 -0.00006 -0.00028 1.87905 A7 2.02298 0.00005 -0.00007 0.00033 0.00026 2.02324 A8 1.96707 -0.00006 0.00027 -0.00026 0.00001 1.96708 A9 2.14233 0.00002 -0.00045 0.00025 -0.00020 2.14214 A10 2.17378 0.00004 0.00018 0.00001 0.00019 2.17397 A11 2.06745 0.00007 -0.00000 0.00037 0.00037 2.06781 A12 2.14599 0.00000 0.00020 -0.00021 -0.00001 2.14598 A13 2.06975 -0.00007 -0.00020 -0.00016 -0.00036 2.06939 A14 2.11118 0.00002 0.00011 0.00004 0.00015 2.11133 A15 2.06882 0.00003 0.00000 0.00027 0.00027 2.06909 A16 2.10318 -0.00005 -0.00011 -0.00030 -0.00042 2.10276 A17 2.10264 0.00001 0.00002 0.00004 0.00006 2.10270 A18 2.09465 -0.00004 -0.00009 -0.00023 -0.00033 2.09433 A19 2.08589 0.00003 0.00007 0.00019 0.00027 2.08615 A20 2.07008 0.00001 -0.00002 0.00002 0.00000 2.07008 A21 2.10587 -0.00003 -0.00005 -0.00006 -0.00010 2.10577 A22 2.10624 0.00002 0.00005 0.00004 0.00009 2.10634 A23 2.10470 -0.00002 -0.00002 -0.00005 -0.00007 2.10463 A24 2.08529 0.00006 0.00010 0.00030 0.00040 2.08568 A25 2.09319 -0.00004 -0.00008 -0.00025 -0.00033 2.09286 A26 2.10802 0.00003 0.00011 0.00011 0.00022 2.10824 A27 2.08559 -0.00000 -0.00006 0.00006 -0.00000 2.08559 A28 2.08957 -0.00003 -0.00005 -0.00016 -0.00022 2.08936 A29 2.03068 0.00001 -0.00017 0.00011 -0.00006 2.03062 A30 2.03009 -0.00000 -0.00016 -0.00001 -0.00017 2.02992 A31 1.97048 0.00002 -0.00018 0.00014 -0.00003 1.97045 A32 1.91411 -0.00004 0.00002 -0.00027 -0.00025 1.91387 A33 1.93867 0.00001 -0.00003 0.00009 0.00006 1.93873 A34 1.93869 0.00001 -0.00002 0.00009 0.00007 1.93875 A35 1.88904 0.00001 0.00002 0.00006 0.00007 1.88912 A36 1.88904 0.00001 0.00002 0.00005 0.00008 1.88912 A37 1.89288 -0.00001 -0.00001 -0.00002 -0.00003 1.89286 D1 -3.13888 -0.00001 0.00010 -0.00052 -0.00043 -3.13931 D2 -1.01720 -0.00002 0.00014 -0.00061 -0.00047 -1.01767 D3 1.02306 -0.00001 0.00006 -0.00047 -0.00041 1.02265 D4 -3.14125 0.00000 0.00002 -0.00002 -0.00000 -3.14125 D5 -1.05390 -0.00000 0.00004 -0.00007 -0.00003 -1.05393 D6 1.05456 0.00000 -0.00001 0.00003 0.00002 1.05458 D7 1.05726 -0.00001 -0.00023 -0.00012 -0.00035 1.05691 D8 -3.13857 -0.00001 -0.00021 -0.00017 -0.00038 -3.13895 D9 -1.03011 -0.00001 -0.00026 -0.00007 -0.00033 -1.03044 D10 -1.05698 0.00001 0.00025 0.00009 0.00034 -1.05664 D11 1.03038 0.00001 0.00027 0.00004 0.00032 1.03069 D12 3.13883 0.00001 0.00023 0.00014 0.00037 3.13920 D13 -3.13997 -0.00006 -0.00072 -0.00006 -0.00079 -3.14076 D14 -0.00019 0.00006 0.00072 0.00007 0.00079 0.00060 D15 3.13943 0.00006 0.00072 -0.00001 0.00071 3.14013 D16 -0.00373 0.00006 0.00078 0.00005 0.00083 -0.00290 D17 -0.00031 -0.00007 -0.00077 -0.00014 -0.00091 -0.00122 D18 3.13971 -0.00007 -0.00070 -0.00008 -0.00078 3.13893 D19 3.14010 0.00000 -0.00001 -0.00001 -0.00002 3.14009 D20 -0.00017 -0.00000 -0.00003 -0.00005 -0.00007 -0.00025 D21 0.00000 0.00000 -0.00007 -0.00007 -0.00014 -0.00013 D22 -3.14027 -0.00000 -0.00009 -0.00011 -0.00019 -3.14046 D23 -3.13979 -0.00000 -0.00000 0.00001 0.00000 -3.13978 D24 0.00043 -0.00000 0.00002 0.00004 0.00005 0.00049 D25 0.00024 -0.00000 0.00006 0.00007 0.00013 0.00037 D26 3.14046 0.00000 0.00008 0.00010 0.00018 3.14064 D27 -0.00128 -0.00000 -0.00008 -0.00003 -0.00011 -0.00139 D28 3.13743 -0.00001 -0.00012 -0.00009 -0.00022 3.13721 D29 3.13897 0.00000 -0.00007 0.00001 -0.00006 3.13892 D30 -0.00551 -0.00000 -0.00011 -0.00005 -0.00016 -0.00567 D31 0.00226 0.00001 0.00024 0.00013 0.00037 0.00263 D32 3.09631 0.00001 -0.00016 0.00033 0.00018 3.09648 D33 -3.13646 0.00001 0.00028 0.00019 0.00047 -3.13599 D34 -0.04241 0.00001 -0.00011 0.00039 0.00028 -0.04213 D35 -0.00202 -0.00001 -0.00025 -0.00013 -0.00037 -0.00239 D36 3.13622 -0.00001 -0.00028 -0.00017 -0.00045 3.13577 D37 -3.09606 -0.00000 0.00015 -0.00033 -0.00017 -3.09623 D38 0.04218 -0.00001 0.00012 -0.00037 -0.00025 0.04193 D39 2.78750 0.00002 -0.00017 0.00015 -0.00002 2.78748 D40 0.39924 -0.00002 0.00052 -0.00021 0.00031 0.39956 D41 -0.40263 0.00002 -0.00058 0.00036 -0.00022 -0.40285 D42 -2.79089 -0.00002 0.00012 -0.00000 0.00012 -2.79077 D43 0.00079 0.00000 0.00010 0.00003 0.00012 0.00091 D44 -3.13943 0.00000 0.00008 -0.00000 0.00008 -3.13935 D45 -3.13744 0.00001 0.00013 0.00007 0.00020 -3.13724 D46 0.00553 0.00000 0.00011 0.00004 0.00015 0.00569 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-1.066548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017769 -0.006807 -0.065775 2 8 0 0.073862 0.010711 1.375915 3 6 0 1.326637 0.005282 1.889507 4 6 0 1.337444 0.022920 3.369400 5 6 0 2.571427 0.017600 4.027288 6 6 0 2.641627 0.035187 5.407118 7 6 0 1.470139 0.060532 6.179027 8 6 0 0.231918 0.064331 5.520384 9 6 0 0.169601 0.046342 4.138524 10 1 0 -0.792854 0.051652 3.645236 11 1 0 -0.682906 0.078311 6.102941 12 7 0 1.535046 0.024416 7.564945 13 1 0 0.721405 0.356797 8.060033 14 1 0 2.400772 0.333883 7.980165 15 1 0 3.607208 0.026626 5.901100 16 1 0 3.475162 0.000544 3.431711 17 8 0 2.319550 -0.012461 1.194972 18 6 0 -1.485798 0.005840 -0.433487 19 1 0 -1.592441 -0.007273 -1.520605 20 1 0 -1.999377 -0.868515 -0.029246 21 1 0 -1.978284 0.902577 -0.052668 22 1 0 0.510461 0.862886 -0.460398 23 1 0 0.489296 -0.898957 -0.437430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444705 0.000000 3 C 2.372910 1.353976 0.000000 4 C 3.692954 2.360248 1.480037 0.000000 5 C 4.843315 3.642480 2.473815 1.398414 0.000000 6 C 6.084957 4.779604 3.755487 2.419368 1.381726 7 C 6.419966 5.002196 4.292276 2.813011 2.417573 8 C 5.592189 4.147828 3.792778 2.418809 2.775756 9 C 4.208808 2.764497 2.529525 1.398555 2.404572 10 H 3.791540 2.429545 2.752631 2.148274 3.386076 11 H 6.205054 4.787696 4.668685 3.399578 3.860402 12 N 7.787175 6.359193 5.679295 4.200196 3.686346 13 H 8.167456 6.724323 6.210094 4.742681 4.449794 14 H 8.408482 7.009642 6.193373 4.741996 3.969181 15 H 6.981774 5.741262 4.614579 3.400199 2.141050 16 H 4.942979 3.974324 2.644726 2.138744 1.082469 17 O 2.655669 2.253085 1.211846 2.386194 2.843653 18 C 1.513434 2.388828 3.647752 4.736342 6.029903 19 H 2.143856 3.341663 4.488879 5.700638 6.936680 20 H 2.161168 2.654400 3.937957 4.845599 6.175186 21 H 2.161196 2.654727 3.936964 4.845451 6.174877 22 H 1.091385 2.070959 2.631289 4.007093 5.010132 23 H 1.091410 2.070822 2.633140 4.007638 5.010894 6 7 8 9 10 6 C 0.000000 7 C 1.403165 0.000000 8 C 2.412546 1.402504 0.000000 9 C 2.778555 2.419763 1.383381 0.000000 10 H 3.860073 3.397251 2.136936 1.081518 0.000000 11 H 3.396845 2.154463 1.084653 2.141664 2.460307 12 N 2.425048 1.387906 2.424864 3.688533 4.558944 13 H 3.290691 2.046108 2.602874 3.972292 4.677235 14 H 2.601501 2.045702 3.290458 4.451855 5.391708 15 H 1.084637 2.155332 3.396903 3.863186 4.944704 16 H 2.144344 3.401685 3.858141 3.380594 4.273660 17 O 4.224710 5.056445 4.803467 3.645578 3.961687 18 C 7.151865 7.243335 6.196979 4.862640 4.137421 19 H 8.119266 8.286635 7.273853 5.927344 5.227688 20 H 7.204835 7.172401 6.053699 4.786621 3.975453 21 H 7.204527 7.171798 6.053640 4.786715 3.975401 22 H 6.297198 6.756236 6.040284 4.683270 4.383260 23 H 6.297928 6.757232 6.040672 4.683498 4.383575 11 12 13 14 15 11 H 0.000000 12 N 2.657004 0.000000 13 H 2.424842 1.008762 0.000000 14 H 3.619166 1.008791 1.681421 0.000000 15 H 4.295171 2.657488 3.619097 2.423305 0.000000 16 H 4.942777 4.565987 5.397356 4.685495 2.473054 17 O 5.754228 6.418205 7.058292 6.794513 4.879266 18 C 6.585953 8.549898 8.782642 9.273758 8.128108 19 H 7.678087 9.608818 9.862812 10.311487 9.061964 20 H 6.342972 8.423848 8.622093 9.217253 8.209999 21 H 6.344205 8.434612 8.567504 9.166568 8.210504 22 H 6.716926 8.133814 8.538055 8.665809 7.124453 23 H 6.716068 8.123067 8.592885 8.719493 7.124258 16 17 18 19 20 16 H 0.000000 17 O 2.517660 0.000000 18 C 6.288952 4.139189 0.000000 19 H 7.085626 4.762148 1.092415 0.000000 20 H 6.534836 4.569975 1.091637 1.769601 0.000000 21 H 6.534114 4.567853 1.091651 1.769615 1.771372 22 H 4.968059 2.603706 2.172626 2.510660 3.079437 23 H 4.969382 2.607766 2.172481 2.510378 2.522110 21 22 23 21 H 0.000000 22 H 2.522236 0.000000 23 H 3.079370 1.762121 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.457660 0.016752 0.002232 2 8 0 -2.049305 -0.305276 -0.000455 3 6 0 -1.200844 0.749884 0.001515 4 6 0 0.221159 0.339517 -0.002582 5 6 0 1.202613 1.335665 -0.002860 6 6 0 2.545572 1.010666 -0.004821 7 6 0 2.952817 -0.332101 -0.004895 8 6 0 1.969418 -1.332072 -0.006178 9 6 0 0.626750 -0.998933 -0.004496 10 1 0 -0.119713 -1.781540 -0.003411 11 1 0 2.267979 -2.374810 -0.011748 12 7 0 4.299529 -0.663063 -0.060701 13 1 0 4.546429 -1.588937 0.254573 14 1 0 4.947040 0.044062 0.252931 15 1 0 3.293554 1.796123 -0.009127 16 1 0 0.888385 2.371519 -0.000305 17 8 0 -1.584596 1.899355 0.005911 18 6 0 -4.227385 -1.286323 0.002748 19 1 0 -5.300040 -1.079492 0.004422 20 1 0 -3.995264 -1.879823 -0.883563 21 1 0 -3.992659 -1.880694 0.887807 22 1 0 -3.676446 0.621638 0.883915 23 1 0 -3.679407 0.622425 -0.878203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045176 0.4408038 0.3788767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0221370125 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000002 0.000007 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) = -554.980892749 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015040 -0.000015572 0.000040283 2 8 0.000016894 0.000027831 -0.000036833 3 6 -0.000037568 -0.000043941 0.000173082 4 6 -0.000009340 0.000005993 -0.000214682 5 6 0.000034952 0.000002109 0.000032524 6 6 0.000058100 0.000002323 -0.000005094 7 6 -0.000004454 -0.000033793 0.000123168 8 6 -0.000039155 0.000005991 0.000009517 9 6 -0.000039162 0.000004565 0.000036723 10 1 -0.000000870 -0.000000561 -0.000002409 11 1 -0.000002095 -0.000002206 -0.000009598 12 7 -0.000001170 0.000098270 -0.000058267 13 1 0.000004322 -0.000036794 -0.000007859 14 1 -0.000006093 -0.000032352 -0.000009012 15 1 -0.000002661 -0.000003927 -0.000005597 16 1 -0.000000750 -0.000000772 -0.000000585 17 8 0.000030534 0.000013808 -0.000051151 18 6 -0.000007567 -0.000000870 -0.000001439 19 1 0.000003541 0.000000272 -0.000003447 20 1 0.000004485 0.000000367 0.000001393 21 1 0.000003413 -0.000000429 0.000000833 22 1 0.000000805 0.000006121 -0.000006617 23 1 0.000008880 0.000003567 -0.000004932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214682 RMS 0.000043485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111223 RMS 0.000020136 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.34D-06 DEPred=-1.07D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-03 DXNew= 4.8532D-01 1.0952D-02 Trust test= 1.26D+00 RLast= 3.65D-03 DXMaxT set to 2.89D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00315 0.01329 0.01975 0.02028 0.02428 Eigenvalues --- 0.02570 0.02627 0.02742 0.02802 0.02826 Eigenvalues --- 0.02830 0.02837 0.02838 0.02841 0.02844 Eigenvalues --- 0.05249 0.05341 0.05476 0.05646 0.07078 Eigenvalues --- 0.11189 0.13670 0.15355 0.15831 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16023 Eigenvalues --- 0.16058 0.21755 0.22005 0.22231 0.23197 Eigenvalues --- 0.24406 0.24666 0.24967 0.26072 0.28454 Eigenvalues --- 0.29537 0.31751 0.31809 0.32113 0.32135 Eigenvalues --- 0.32456 0.33237 0.33249 0.33295 0.34787 Eigenvalues --- 0.38714 0.42977 0.44425 0.45426 0.47641 Eigenvalues --- 0.50191 0.50412 0.51269 0.55724 0.56219 Eigenvalues --- 0.56611 0.57843 0.98737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.80514149D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69663 -0.46446 -0.09310 -0.10031 -0.03876 Iteration 1 RMS(Cart)= 0.00065707 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73010 -0.00003 -0.00004 -0.00003 -0.00007 2.73003 R2 2.85997 -0.00000 0.00008 -0.00008 0.00001 2.85998 R3 2.06242 0.00001 -0.00013 0.00013 -0.00000 2.06242 R4 2.06247 0.00000 -0.00015 0.00012 -0.00003 2.06244 R5 2.55864 -0.00001 -0.00004 -0.00001 -0.00005 2.55859 R6 2.79686 -0.00011 -0.00070 0.00020 -0.00049 2.79637 R7 2.29006 0.00005 0.00032 -0.00017 0.00015 2.29021 R8 2.64262 0.00006 -0.00016 0.00026 0.00009 2.64271 R9 2.64289 0.00006 -0.00007 0.00019 0.00012 2.64301 R10 2.61108 0.00002 0.00002 0.00001 0.00003 2.61112 R11 2.04557 -0.00000 -0.00008 0.00006 -0.00002 2.04555 R12 2.65160 0.00005 -0.00004 0.00015 0.00011 2.65171 R13 2.04967 -0.00000 -0.00003 0.00000 -0.00003 2.04964 R14 2.65035 0.00004 -0.00013 0.00019 0.00006 2.65041 R15 2.62276 -0.00008 -0.00024 -0.00007 -0.00031 2.62245 R16 2.61421 0.00002 0.00012 -0.00005 0.00007 2.61428 R17 2.04970 -0.00000 -0.00006 0.00003 -0.00003 2.04967 R18 2.04377 0.00000 -0.00008 0.00006 -0.00002 2.04376 R19 1.90628 -0.00002 -0.00011 0.00001 -0.00010 1.90619 R20 1.90634 -0.00002 -0.00012 0.00002 -0.00010 1.90624 R21 2.06436 0.00000 -0.00009 0.00009 -0.00001 2.06436 R22 2.06289 -0.00000 -0.00006 0.00003 -0.00002 2.06287 R23 2.06292 -0.00000 -0.00006 0.00003 -0.00002 2.06290 A1 1.87956 0.00000 -0.00008 0.00011 0.00004 1.87959 A2 1.89702 0.00000 0.00002 -0.00001 0.00000 1.89702 A3 1.89680 -0.00000 0.00005 -0.00000 0.00005 1.89685 A4 1.95516 -0.00000 -0.00005 0.00000 -0.00005 1.95511 A5 1.95493 0.00000 -0.00001 0.00002 0.00002 1.95494 A6 1.87905 -0.00000 0.00007 -0.00012 -0.00005 1.87899 A7 2.02324 0.00000 0.00004 -0.00001 0.00003 2.02327 A8 1.96708 0.00000 0.00004 0.00004 0.00007 1.96715 A9 2.14214 -0.00003 0.00019 -0.00031 -0.00013 2.14201 A10 2.17397 0.00003 -0.00022 0.00028 0.00006 2.17403 A11 2.06781 0.00001 0.00020 -0.00008 0.00011 2.06793 A12 2.14598 0.00001 -0.00015 0.00018 0.00003 2.14601 A13 2.06939 -0.00003 -0.00005 -0.00010 -0.00014 2.06924 A14 2.11133 0.00002 -0.00004 0.00012 0.00008 2.11141 A15 2.06909 -0.00001 0.00032 -0.00029 0.00003 2.06912 A16 2.10276 -0.00001 -0.00028 0.00017 -0.00011 2.10265 A17 2.10270 -0.00000 0.00013 -0.00011 0.00001 2.10272 A18 2.09433 -0.00000 -0.00020 0.00013 -0.00008 2.09425 A19 2.08615 0.00000 0.00008 -0.00002 0.00006 2.08621 A20 2.07008 -0.00000 -0.00009 0.00004 -0.00004 2.07003 A21 2.10577 -0.00000 -0.00006 0.00005 -0.00001 2.10575 A22 2.10634 0.00000 0.00015 -0.00008 0.00007 2.10640 A23 2.10463 0.00000 -0.00004 0.00003 -0.00001 2.10462 A24 2.08568 0.00001 0.00019 -0.00006 0.00013 2.08581 A25 2.09286 -0.00001 -0.00014 0.00002 -0.00012 2.09275 A26 2.10824 0.00001 0.00009 0.00001 0.00010 2.10834 A27 2.08559 -0.00001 0.00015 -0.00016 -0.00001 2.08558 A28 2.08936 -0.00000 -0.00024 0.00015 -0.00009 2.08927 A29 2.03062 0.00001 0.00050 0.00004 0.00053 2.03115 A30 2.02992 0.00001 0.00050 0.00001 0.00050 2.03042 A31 1.97045 0.00001 0.00066 0.00001 0.00066 1.97111 A32 1.91387 -0.00000 -0.00004 0.00001 -0.00002 1.91384 A33 1.93873 -0.00000 0.00005 -0.00009 -0.00003 1.93870 A34 1.93875 -0.00000 0.00006 -0.00008 -0.00001 1.93874 A35 1.88912 0.00000 -0.00002 0.00005 0.00003 1.88915 A36 1.88912 0.00000 -0.00002 0.00005 0.00002 1.88914 A37 1.89286 0.00000 -0.00005 0.00006 0.00002 1.89287 D1 -3.13931 -0.00001 -0.00084 -0.00032 -0.00116 -3.14047 D2 -1.01767 -0.00001 -0.00094 -0.00026 -0.00120 -1.01887 D3 1.02265 -0.00001 -0.00082 -0.00042 -0.00123 1.02142 D4 -3.14125 -0.00000 -0.00005 -0.00002 -0.00008 -3.14133 D5 -1.05393 -0.00000 -0.00006 -0.00001 -0.00007 -1.05400 D6 1.05458 -0.00000 -0.00004 -0.00004 -0.00008 1.05450 D7 1.05691 -0.00000 0.00001 -0.00008 -0.00007 1.05683 D8 -3.13895 -0.00000 -0.00001 -0.00007 -0.00007 -3.13902 D9 -1.03044 -0.00000 0.00002 -0.00010 -0.00008 -1.03052 D10 -1.05664 0.00000 -0.00004 0.00006 0.00002 -1.05662 D11 1.03069 0.00000 -0.00005 0.00007 0.00002 1.03071 D12 3.13920 0.00000 -0.00003 0.00004 0.00001 3.13921 D13 -3.14076 -0.00001 -0.00007 0.00005 -0.00002 -3.14078 D14 0.00060 0.00001 0.00013 0.00007 0.00019 0.00080 D15 3.14013 0.00001 -0.00003 0.00002 -0.00002 3.14011 D16 -0.00290 0.00001 0.00006 -0.00004 0.00002 -0.00288 D17 -0.00122 -0.00001 -0.00024 -0.00000 -0.00024 -0.00146 D18 3.13893 -0.00001 -0.00014 -0.00006 -0.00020 3.13873 D19 3.14009 0.00000 0.00001 -0.00000 0.00001 3.14010 D20 -0.00025 -0.00000 0.00003 -0.00004 -0.00001 -0.00026 D21 -0.00013 0.00000 -0.00008 0.00005 -0.00002 -0.00015 D22 -3.14046 -0.00000 -0.00006 0.00002 -0.00004 -3.14051 D23 -3.13978 -0.00000 -0.00001 0.00002 0.00001 -3.13977 D24 0.00049 0.00000 -0.00004 0.00004 -0.00000 0.00049 D25 0.00037 -0.00000 0.00008 -0.00004 0.00004 0.00041 D26 3.14064 0.00000 0.00005 -0.00001 0.00003 3.14067 D27 -0.00139 -0.00000 -0.00005 0.00003 -0.00002 -0.00141 D28 3.13721 -0.00000 -0.00005 -0.00001 -0.00005 3.13715 D29 3.13892 0.00000 -0.00006 0.00006 0.00000 3.13892 D30 -0.00567 -0.00000 -0.00006 0.00003 -0.00003 -0.00570 D31 0.00263 0.00000 0.00016 -0.00012 0.00004 0.00267 D32 3.09648 0.00000 0.00013 0.00009 0.00022 3.09671 D33 -3.13599 0.00000 0.00016 -0.00008 0.00008 -3.13591 D34 -0.04213 0.00000 0.00013 0.00013 0.00026 -0.04187 D35 -0.00239 0.00000 -0.00015 0.00013 -0.00002 -0.00241 D36 3.13577 -0.00000 -0.00014 0.00010 -0.00004 3.13573 D37 -3.09623 -0.00000 -0.00012 -0.00008 -0.00020 -3.09643 D38 0.04193 -0.00000 -0.00010 -0.00012 -0.00022 0.04171 D39 2.78748 0.00002 0.00130 -0.00003 0.00127 2.78875 D40 0.39956 -0.00002 -0.00102 -0.00011 -0.00113 0.39843 D41 -0.40285 0.00003 0.00126 0.00019 0.00146 -0.40139 D42 -2.79077 -0.00002 -0.00105 0.00011 -0.00094 -2.79171 D43 0.00091 -0.00000 0.00003 -0.00005 -0.00002 0.00089 D44 -3.13935 -0.00000 0.00007 -0.00008 -0.00001 -3.13936 D45 -3.13724 0.00000 0.00001 -0.00002 -0.00000 -3.13724 D46 0.00569 -0.00000 0.00005 -0.00004 0.00001 0.00569 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002038 0.001800 NO RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-1.379912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017761 -0.006276 -0.065695 2 8 0 0.073858 0.011228 1.375959 3 6 0 1.326585 0.005343 1.889591 4 6 0 1.337440 0.023027 3.369221 5 6 0 2.571409 0.017241 4.027237 6 6 0 2.641617 0.034839 5.407084 7 6 0 1.470100 0.060690 6.179043 8 6 0 0.231872 0.064928 5.520347 9 6 0 0.169600 0.046902 4.138450 10 1 0 -0.792870 0.052546 3.645216 11 1 0 -0.683026 0.079262 6.102750 12 7 0 1.535034 0.024857 7.564801 13 1 0 0.721351 0.356394 8.060279 14 1 0 2.400991 0.333106 7.980320 15 1 0 3.607217 0.025861 5.900988 16 1 0 3.475197 -0.000205 3.431770 17 8 0 2.319499 -0.012583 1.194921 18 6 0 -1.485790 0.005231 -0.433456 19 1 0 -1.592358 -0.007825 -1.520579 20 1 0 -1.998637 -0.869594 -0.029335 21 1 0 -1.978999 0.901510 -0.052529 22 1 0 0.509747 0.863877 -0.460271 23 1 0 0.490052 -0.897939 -0.437454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444668 0.000000 3 C 2.372877 1.353949 0.000000 4 C 3.692706 2.360058 1.479776 0.000000 5 C 4.843186 3.642400 2.473714 1.398463 0.000000 6 C 6.084841 4.779531 3.755388 2.419484 1.381744 7 C 6.419888 5.002155 4.292209 2.813203 2.417651 8 C 5.592070 4.147747 3.792669 2.418962 2.775803 9 C 4.208654 2.764380 2.529370 1.398618 2.404565 10 H 3.791452 2.429496 2.752551 2.148317 3.386084 11 H 6.204805 4.787489 4.668481 3.399651 3.860434 12 N 7.786951 6.359008 5.679070 4.200230 3.686256 13 H 8.167574 6.724471 6.210228 4.743071 4.450075 14 H 8.408561 7.009760 6.193445 4.742312 3.969342 15 H 6.981605 5.741144 4.614436 3.400256 2.141008 16 H 4.942980 3.974367 2.644783 2.138798 1.082459 17 O 2.655556 2.253053 1.211926 2.386061 2.843653 18 C 1.513436 2.388833 3.647739 4.736170 6.029826 19 H 2.143839 3.341642 4.488837 5.700422 6.936559 20 H 2.161136 2.654418 3.937626 4.845242 6.174754 21 H 2.161180 2.654694 3.937236 4.845501 6.175163 22 H 1.091385 2.070930 2.631759 4.007133 5.010487 23 H 1.091394 2.070813 2.632649 4.007121 5.010296 6 7 8 9 10 6 C 0.000000 7 C 1.403225 0.000000 8 C 2.412593 1.402536 0.000000 9 C 2.778569 2.419816 1.383416 0.000000 10 H 3.860077 3.397261 2.136906 1.081509 0.000000 11 H 3.396936 2.154557 1.084637 2.141610 2.460133 12 N 2.424947 1.387741 2.424795 3.688465 4.558843 13 H 3.290936 2.046244 2.603036 3.972525 4.677390 14 H 2.601616 2.045817 3.290664 4.452076 5.391901 15 H 1.084623 2.155411 3.396965 3.863184 4.944693 16 H 2.144283 3.401710 3.858180 3.380619 4.273727 17 O 4.224728 5.056512 4.803488 3.645541 3.961695 18 C 7.151802 7.243308 6.196910 4.862549 4.137383 19 H 8.119167 8.286587 7.273771 5.927234 5.227644 20 H 7.204486 7.172275 6.053716 4.786612 3.975744 21 H 7.204761 7.171872 6.053492 4.786558 3.975042 22 H 6.297462 6.756321 6.040143 4.683096 4.382932 23 H 6.297454 6.757032 6.040625 4.683408 4.383777 11 12 13 14 15 11 H 0.000000 12 N 2.657131 0.000000 13 H 2.425076 1.008710 0.000000 14 H 3.619512 1.008740 1.681704 0.000000 15 H 4.295317 2.657483 3.619394 2.423427 0.000000 16 H 4.942799 4.565830 5.397585 4.685544 2.472883 17 O 5.754162 6.418111 7.058566 6.794687 4.879217 18 C 6.585735 8.549730 8.782842 9.273953 8.127997 19 H 7.677865 9.608630 9.862999 10.311651 9.061809 20 H 6.342999 8.423644 8.622253 9.217255 8.209518 21 H 6.343745 8.434492 8.567771 9.167010 8.210782 22 H 6.716515 8.133692 8.538272 8.666147 7.124761 23 H 6.716048 8.122784 8.592922 8.719293 7.123621 16 17 18 19 20 16 H 0.000000 17 O 2.517793 0.000000 18 C 6.288990 4.139101 0.000000 19 H 7.085614 4.761994 1.092412 0.000000 20 H 6.534367 4.569417 1.091624 1.769609 0.000000 21 H 6.534652 4.568236 1.091639 1.769619 1.771364 22 H 4.968754 2.604428 2.172593 2.510569 3.079386 23 H 4.968693 2.606795 2.172483 2.510357 2.522090 21 22 23 21 H 0.000000 22 H 2.522206 0.000000 23 H 3.079349 1.762073 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.457553 0.016741 0.002726 2 8 0 -2.049237 -0.305289 -0.000050 3 6 0 -1.200755 0.749820 0.001610 4 6 0 0.221010 0.339573 -0.002526 5 6 0 1.202578 1.335676 -0.003136 6 6 0 2.545556 1.010679 -0.005160 7 6 0 2.952844 -0.332138 -0.004944 8 6 0 1.969397 -1.332107 -0.005923 9 6 0 0.626705 -0.998912 -0.004201 10 1 0 -0.119707 -1.781554 -0.002891 11 1 0 2.267792 -2.374877 -0.011304 12 7 0 4.299413 -0.663025 -0.060540 13 1 0 4.546669 -1.589086 0.253738 14 1 0 4.947268 0.044207 0.251969 15 1 0 3.293464 1.796183 -0.009776 16 1 0 0.888466 2.371556 -0.000807 17 8 0 -1.584637 1.899333 0.006009 18 6 0 -4.227339 -1.286301 0.001917 19 1 0 -5.299977 -1.079397 0.003700 20 1 0 -3.995147 -1.878922 -0.884949 21 1 0 -3.992704 -1.881525 0.886412 22 1 0 -3.676478 0.620778 0.884956 23 1 0 -3.679198 0.623287 -0.877113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045468 0.4408175 0.3788868 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0282779425 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000027 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980892948 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014774 -0.000010528 0.000024548 2 8 -0.000017143 0.000013093 -0.000031562 3 6 0.000052037 -0.000011202 -0.000002666 4 6 -0.000018207 -0.000001618 -0.000032260 5 6 0.000020948 0.000001147 0.000048834 6 6 0.000019032 0.000001692 -0.000033039 7 6 0.000008454 -0.000019284 0.000066613 8 6 -0.000018326 0.000003253 -0.000042764 9 6 -0.000009738 0.000003007 0.000050287 10 1 -0.000004962 -0.000000685 -0.000008438 11 1 -0.000002758 0.000000438 0.000006349 12 7 -0.000003367 0.000039538 -0.000038789 13 1 -0.000001247 -0.000013680 0.000000214 14 1 0.000000470 -0.000011860 0.000000873 15 1 0.000001300 -0.000000731 0.000005207 16 1 0.000001197 -0.000000617 -0.000010912 17 8 -0.000027807 0.000002272 0.000006598 18 6 0.000004709 -0.000000856 0.000001395 19 1 0.000000658 0.000000206 -0.000004337 20 1 -0.000002287 -0.000005070 0.000002332 21 1 -0.000002734 0.000005207 0.000001798 22 1 0.000004777 0.000011267 -0.000005598 23 1 0.000009766 -0.000004988 -0.000004682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066613 RMS 0.000019241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038195 RMS 0.000009007 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.00D-07 DEPred=-1.38D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 3.49D-03 DXMaxT set to 2.89D-01 ITU= 0 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00315 0.00920 0.01956 0.02025 0.02180 Eigenvalues --- 0.02565 0.02626 0.02740 0.02804 0.02826 Eigenvalues --- 0.02830 0.02836 0.02838 0.02840 0.02843 Eigenvalues --- 0.05245 0.05300 0.05479 0.05647 0.07081 Eigenvalues --- 0.11187 0.13668 0.15624 0.15968 0.15982 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16065 Eigenvalues --- 0.16199 0.21426 0.21986 0.22134 0.23127 Eigenvalues --- 0.24329 0.24643 0.25003 0.26087 0.28412 Eigenvalues --- 0.29450 0.31750 0.31822 0.32113 0.32143 Eigenvalues --- 0.32508 0.33229 0.33254 0.33300 0.35617 Eigenvalues --- 0.38121 0.42914 0.44425 0.45945 0.47265 Eigenvalues --- 0.50299 0.51117 0.51762 0.52206 0.56206 Eigenvalues --- 0.56446 0.59455 1.01946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-7.97969475D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.75109 -0.82693 0.07423 0.00161 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00057654 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73003 -0.00002 0.00002 -0.00004 -0.00002 2.73001 R2 2.85998 -0.00000 -0.00002 0.00001 -0.00000 2.85998 R3 2.06242 0.00001 -0.00000 0.00004 0.00004 2.06246 R4 2.06244 0.00001 -0.00002 0.00003 0.00001 2.06245 R5 2.55859 0.00002 -0.00006 0.00009 0.00003 2.55862 R6 2.79637 0.00001 -0.00023 0.00016 -0.00008 2.79630 R7 2.29021 -0.00003 0.00007 -0.00006 0.00001 2.29022 R8 2.64271 0.00003 0.00005 0.00003 0.00008 2.64280 R9 2.64301 0.00002 0.00005 0.00001 0.00006 2.64307 R10 2.61112 -0.00001 0.00001 -0.00004 -0.00003 2.61109 R11 2.04555 0.00001 -0.00001 0.00002 0.00001 2.04557 R12 2.65171 0.00002 0.00008 0.00001 0.00008 2.65180 R13 2.04964 0.00000 -0.00002 0.00002 0.00000 2.04964 R14 2.65041 0.00003 0.00004 0.00003 0.00007 2.65048 R15 2.62245 -0.00004 -0.00024 0.00001 -0.00023 2.62222 R16 2.61428 -0.00002 0.00004 -0.00006 -0.00003 2.61425 R17 2.04967 0.00001 -0.00001 0.00002 0.00001 2.04967 R18 2.04376 0.00001 -0.00001 0.00003 0.00002 2.04377 R19 1.90619 -0.00000 -0.00007 0.00002 -0.00005 1.90613 R20 1.90624 -0.00000 -0.00007 0.00002 -0.00005 1.90619 R21 2.06436 0.00000 0.00001 -0.00000 0.00000 2.06436 R22 2.06287 0.00001 -0.00001 0.00003 0.00001 2.06288 R23 2.06290 0.00001 -0.00001 0.00003 0.00001 2.06291 A1 1.87959 -0.00000 0.00002 -0.00003 -0.00001 1.87959 A2 1.89702 0.00000 -0.00002 0.00000 -0.00002 1.89700 A3 1.89685 0.00000 0.00001 0.00001 0.00001 1.89686 A4 1.95511 0.00000 -0.00002 0.00001 -0.00001 1.95510 A5 1.95494 0.00000 0.00003 0.00002 0.00005 1.95499 A6 1.87899 -0.00000 -0.00002 -0.00001 -0.00003 1.87896 A7 2.02327 0.00000 0.00000 0.00002 0.00002 2.02329 A8 1.96715 0.00000 0.00005 -0.00003 0.00002 1.96717 A9 2.14201 -0.00001 -0.00008 0.00002 -0.00006 2.14196 A10 2.17403 0.00001 0.00003 0.00000 0.00003 2.17406 A11 2.06793 -0.00000 0.00006 -0.00005 0.00001 2.06794 A12 2.14601 0.00001 0.00002 0.00003 0.00005 2.14607 A13 2.06924 -0.00001 -0.00008 0.00002 -0.00006 2.06918 A14 2.11141 0.00001 0.00005 0.00000 0.00005 2.11146 A15 2.06912 -0.00001 0.00000 -0.00007 -0.00007 2.06905 A16 2.10265 0.00001 -0.00005 0.00007 0.00002 2.10267 A17 2.10272 -0.00000 0.00001 -0.00002 -0.00001 2.10271 A18 2.09425 0.00001 -0.00003 0.00005 0.00002 2.09427 A19 2.08621 -0.00000 0.00002 -0.00004 -0.00001 2.08620 A20 2.07003 -0.00000 -0.00003 0.00000 -0.00003 2.07000 A21 2.10575 0.00000 -0.00000 0.00002 0.00002 2.10577 A22 2.10640 -0.00000 0.00004 -0.00003 0.00002 2.10642 A23 2.10462 0.00000 -0.00000 0.00002 0.00002 2.10464 A24 2.08581 -0.00001 0.00007 -0.00007 -0.00001 2.08580 A25 2.09275 0.00000 -0.00006 0.00006 -0.00001 2.09274 A26 2.10834 0.00000 0.00006 -0.00002 0.00003 2.10837 A27 2.08558 -0.00001 -0.00001 -0.00003 -0.00004 2.08554 A28 2.08927 0.00000 -0.00005 0.00006 0.00001 2.08927 A29 2.03115 0.00001 0.00040 -0.00003 0.00038 2.03153 A30 2.03042 0.00001 0.00038 -0.00000 0.00038 2.03080 A31 1.97111 0.00000 0.00050 -0.00006 0.00043 1.97155 A32 1.91384 -0.00000 -0.00000 -0.00002 -0.00002 1.91382 A33 1.93870 -0.00000 -0.00003 0.00002 -0.00001 1.93869 A34 1.93874 0.00000 -0.00001 0.00003 0.00001 1.93875 A35 1.88915 0.00000 0.00002 -0.00001 0.00001 1.88916 A36 1.88914 0.00000 0.00001 -0.00001 0.00000 1.88914 A37 1.89287 0.00000 0.00002 -0.00001 0.00001 1.89288 D1 -3.14047 -0.00001 -0.00084 -0.00016 -0.00100 -3.14146 D2 -1.01887 -0.00001 -0.00086 -0.00016 -0.00102 -1.01989 D3 1.02142 -0.00001 -0.00089 -0.00017 -0.00106 1.02036 D4 -3.14133 -0.00000 -0.00006 -0.00001 -0.00006 -3.14139 D5 -1.05400 -0.00000 -0.00005 -0.00002 -0.00007 -1.05407 D6 1.05450 -0.00000 -0.00006 0.00000 -0.00006 1.05444 D7 1.05683 -0.00000 -0.00003 0.00000 -0.00003 1.05681 D8 -3.13902 -0.00000 -0.00002 -0.00001 -0.00003 -3.13905 D9 -1.03052 -0.00000 -0.00003 0.00001 -0.00002 -1.03054 D10 -1.05662 0.00000 -0.00001 -0.00001 -0.00002 -1.05664 D11 1.03071 0.00000 -0.00001 -0.00002 -0.00003 1.03068 D12 3.13921 0.00000 -0.00002 0.00000 -0.00002 3.13920 D13 -3.14078 0.00000 0.00003 0.00002 0.00006 -3.14073 D14 0.00080 0.00000 0.00009 -0.00000 0.00009 0.00089 D15 3.14011 0.00000 -0.00006 -0.00000 -0.00006 3.14006 D16 -0.00288 -0.00000 -0.00004 -0.00003 -0.00007 -0.00296 D17 -0.00146 -0.00000 -0.00012 0.00002 -0.00010 -0.00156 D18 3.13873 -0.00000 -0.00011 -0.00001 -0.00011 3.13861 D19 3.14010 -0.00000 0.00001 -0.00001 -0.00000 3.14009 D20 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00027 D21 -0.00015 0.00000 -0.00001 0.00002 0.00001 -0.00014 D22 -3.14051 0.00000 -0.00002 0.00002 0.00000 -3.14050 D23 -3.13977 0.00000 0.00001 0.00001 0.00002 -3.13975 D24 0.00049 0.00000 -0.00000 0.00002 0.00001 0.00050 D25 0.00041 -0.00000 0.00002 -0.00002 0.00000 0.00042 D26 3.14067 -0.00000 0.00001 -0.00001 -0.00000 3.14067 D27 -0.00141 0.00000 -0.00001 0.00000 -0.00000 -0.00141 D28 3.13715 -0.00000 -0.00002 0.00001 -0.00001 3.13714 D29 3.13892 0.00000 0.00001 0.00000 0.00001 3.13893 D30 -0.00570 0.00000 -0.00001 0.00001 -0.00000 -0.00571 D31 0.00267 -0.00000 0.00000 -0.00003 -0.00003 0.00264 D32 3.09671 0.00000 0.00015 -0.00001 0.00014 3.09685 D33 -3.13591 -0.00000 0.00002 -0.00003 -0.00001 -3.13592 D34 -0.04187 0.00000 0.00017 -0.00002 0.00016 -0.04172 D35 -0.00241 0.00000 0.00001 0.00003 0.00004 -0.00237 D36 3.13573 0.00000 0.00000 0.00003 0.00004 3.13577 D37 -3.09643 -0.00000 -0.00014 0.00001 -0.00013 -3.09656 D38 0.04171 -0.00000 -0.00015 0.00002 -0.00013 0.04158 D39 2.78875 0.00001 0.00096 -0.00008 0.00088 2.78963 D40 0.39843 -0.00001 -0.00087 0.00006 -0.00081 0.39763 D41 -0.40139 0.00001 0.00111 -0.00006 0.00105 -0.40035 D42 -2.79171 -0.00001 -0.00071 0.00008 -0.00064 -2.79235 D43 0.00089 -0.00000 -0.00002 -0.00001 -0.00003 0.00086 D44 -3.13936 -0.00000 -0.00001 -0.00001 -0.00003 -3.13939 D45 -3.13724 -0.00000 -0.00002 -0.00001 -0.00003 -3.13727 D46 0.00569 -0.00000 -0.00001 -0.00002 -0.00002 0.00567 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001817 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-3.966723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017758 -0.005826 -0.065739 2 8 0 0.073847 0.011718 1.375907 3 6 0 1.326566 0.005479 1.889591 4 6 0 1.337403 0.023153 3.369181 5 6 0 2.571391 0.016947 4.027251 6 6 0 2.641640 0.034518 5.407080 7 6 0 1.470108 0.060768 6.179084 8 6 0 0.231857 0.065460 5.520354 9 6 0 0.169573 0.047439 4.138472 10 1 0 -0.792903 0.053412 3.645232 11 1 0 -0.683042 0.080141 6.102756 12 7 0 1.535028 0.025084 7.564723 13 1 0 0.721326 0.356079 8.060475 14 1 0 2.401156 0.332393 7.980515 15 1 0 3.607241 0.025196 5.900980 16 1 0 3.475153 -0.000814 3.431740 17 8 0 2.319469 -0.012684 1.194900 18 6 0 -1.485795 0.004673 -0.433487 19 1 0 -1.592341 -0.008374 -1.520615 20 1 0 -1.998016 -0.870555 -0.029431 21 1 0 -1.979645 0.900579 -0.052495 22 1 0 0.509143 0.864733 -0.460285 23 1 0 0.490727 -0.897099 -0.437532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444660 0.000000 3 C 2.372899 1.353962 0.000000 4 C 3.692692 2.360052 1.479736 0.000000 5 C 4.843220 3.642441 2.473724 1.398507 0.000000 6 C 6.084881 4.779586 3.755395 2.419545 1.381728 7 C 6.419968 5.002246 4.292250 2.813286 2.417670 8 C 5.592122 4.147807 3.792681 2.419001 2.775812 9 C 4.208720 2.764454 2.529399 1.398651 2.404586 10 H 3.791526 2.429575 2.752585 2.148330 3.386111 11 H 6.204863 4.787553 4.668497 3.399688 3.860447 12 N 7.786915 6.358984 5.678994 4.200194 3.686167 13 H 8.167776 6.724676 6.210398 4.743271 4.450241 14 H 8.408789 7.009996 6.193623 4.742531 3.969481 15 H 6.981641 5.741197 4.614446 3.400320 2.141008 16 H 4.942955 3.974354 2.644747 2.138800 1.082467 17 O 2.655539 2.253036 1.211932 2.386050 2.843687 18 C 1.513434 2.388816 3.647748 4.736146 6.029850 19 H 2.143824 3.341620 4.488843 5.700394 6.936578 20 H 2.161133 2.654430 3.937375 4.845028 6.174448 21 H 2.161191 2.654663 3.937503 4.845673 6.175521 22 H 1.091404 2.070921 2.632188 4.007379 5.010947 23 H 1.091400 2.070820 2.632257 4.006843 5.009884 6 7 8 9 10 6 C 0.000000 7 C 1.403270 0.000000 8 C 2.412643 1.402574 0.000000 9 C 2.778606 2.419848 1.383402 0.000000 10 H 3.860123 3.397304 2.136904 1.081518 0.000000 11 H 3.396992 2.154590 1.084641 2.141596 2.460123 12 N 2.424892 1.387618 2.424733 3.688382 4.558780 13 H 3.291126 2.046342 2.603123 3.972630 4.677484 14 H 2.601755 2.045919 3.290821 4.452241 5.392079 15 H 1.084624 2.155445 3.397016 3.863223 4.944741 16 H 2.144286 3.401749 3.858196 3.380630 4.273737 17 O 4.224746 5.056569 4.803518 3.645584 3.961736 18 C 7.151842 7.243383 6.196955 4.862600 4.137442 19 H 8.119199 8.286660 7.273815 5.927286 5.227704 20 H 7.204250 7.172231 6.053806 4.786708 3.976074 21 H 7.205088 7.172074 6.053495 4.786563 3.974825 22 H 6.297839 6.756555 6.040180 4.683145 4.382789 23 H 6.297129 6.756945 6.040691 4.683493 4.384079 11 12 13 14 15 11 H 0.000000 12 N 2.657106 0.000000 13 H 2.425088 1.008681 0.000000 14 H 3.619653 1.008712 1.681899 0.000000 15 H 4.295377 2.657463 3.619587 2.423526 0.000000 16 H 4.942820 4.565776 5.397789 4.685707 2.472908 17 O 5.754193 6.418054 7.058765 6.794874 4.879240 18 C 6.585786 8.549687 8.783066 9.274223 8.128033 19 H 7.677919 9.608586 9.863222 10.311915 9.061835 20 H 6.343240 8.423523 8.622414 9.217322 8.209205 21 H 6.343611 8.434538 8.568080 9.167524 8.211178 22 H 6.716427 8.133770 8.538565 8.666614 7.125218 23 H 6.716257 8.122628 8.593006 8.719226 7.123203 16 17 18 19 20 16 H 0.000000 17 O 2.517776 0.000000 18 C 6.288960 4.139080 0.000000 19 H 7.085574 4.761963 1.092414 0.000000 20 H 6.533891 4.568982 1.091630 1.769621 0.000000 21 H 6.535076 4.568634 1.091645 1.769626 1.771379 22 H 4.969331 2.605145 2.172602 2.510547 3.079400 23 H 4.968037 2.606016 2.172521 2.510392 2.522120 21 22 23 21 H 0.000000 22 H 2.522230 0.000000 23 H 3.079389 1.762075 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.457576 0.016751 0.003118 2 8 0 -2.049270 -0.305288 0.000333 3 6 0 -1.200746 0.749804 0.001763 4 6 0 0.220976 0.339553 -0.002445 5 6 0 1.202596 1.335667 -0.003359 6 6 0 2.545568 1.010716 -0.005459 7 6 0 2.952901 -0.332133 -0.005015 8 6 0 1.969420 -1.332123 -0.005657 9 6 0 0.626740 -0.998946 -0.003879 10 1 0 -0.119675 -1.781598 -0.002332 11 1 0 2.267819 -2.374898 -0.010823 12 7 0 4.299353 -0.662995 -0.060512 13 1 0 4.546864 -1.589182 0.253102 14 1 0 4.947510 0.044300 0.251140 15 1 0 3.293468 1.796230 -0.010326 16 1 0 0.888430 2.371539 -0.001213 17 8 0 -1.584655 1.899315 0.006071 18 6 0 -4.227361 -1.286287 0.001145 19 1 0 -5.299997 -1.079362 0.002971 20 1 0 -3.995063 -1.878171 -0.886191 21 1 0 -3.992842 -1.882248 0.885182 22 1 0 -3.676634 0.620081 0.885824 23 1 0 -3.679065 0.624055 -0.876245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045568 0.4408134 0.3788835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0264019999 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000023 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980892998 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001165 -0.000006218 0.000023473 2 8 -0.000020130 0.000006534 -0.000018410 3 6 0.000047865 -0.000002690 -0.000029225 4 6 -0.000008421 -0.000001896 0.000020786 5 6 0.000003613 0.000000213 0.000017662 6 6 -0.000003616 0.000000191 -0.000016820 7 6 0.000007822 -0.000003393 0.000013089 8 6 -0.000003514 0.000000455 -0.000027945 9 6 0.000002160 0.000001245 0.000020509 10 1 -0.000001576 -0.000000254 -0.000004081 11 1 -0.000000155 0.000000782 0.000005575 12 7 -0.000001806 0.000002597 -0.000010718 13 1 -0.000000864 -0.000000348 0.000001114 14 1 0.000000648 -0.000000168 0.000001780 15 1 0.000000670 0.000000230 0.000003731 16 1 0.000000092 -0.000000246 -0.000004760 17 8 -0.000024728 -0.000000314 0.000014176 18 6 0.000003917 -0.000000568 -0.000001848 19 1 -0.000001348 0.000000122 -0.000002929 20 1 -0.000000730 -0.000001604 0.000001073 21 1 -0.000000957 0.000001732 0.000000798 22 1 -0.000000287 0.000004933 -0.000003669 23 1 0.000002509 -0.000001335 -0.000003362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047865 RMS 0.000010934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028387 RMS 0.000005050 Search for a local minimum. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.98D-08 DEPred=-3.97D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.61D-03 DXMaxT set to 2.89D-01 ITU= 0 0 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00315 0.00712 0.01971 0.02026 0.02322 Eigenvalues --- 0.02566 0.02639 0.02738 0.02803 0.02826 Eigenvalues --- 0.02830 0.02836 0.02838 0.02841 0.02844 Eigenvalues --- 0.05237 0.05284 0.05481 0.05647 0.07101 Eigenvalues --- 0.11156 0.13666 0.15203 0.15940 0.15987 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16065 Eigenvalues --- 0.16174 0.21621 0.21887 0.22330 0.23189 Eigenvalues --- 0.24128 0.24637 0.24985 0.25950 0.28537 Eigenvalues --- 0.29504 0.31746 0.31804 0.32113 0.32145 Eigenvalues --- 0.32490 0.33238 0.33265 0.33302 0.35080 Eigenvalues --- 0.38376 0.43137 0.44425 0.45813 0.46680 Eigenvalues --- 0.48751 0.50358 0.51222 0.53347 0.56219 Eigenvalues --- 0.56433 0.60546 1.00309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.88071887D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.33467 -0.33467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025222 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73001 -0.00001 -0.00001 -0.00003 -0.00003 2.72998 R2 2.85998 -0.00000 -0.00000 -0.00000 -0.00000 2.85997 R3 2.06246 0.00001 0.00001 0.00001 0.00002 2.06248 R4 2.06245 0.00000 0.00000 0.00001 0.00001 2.06246 R5 2.55862 0.00002 0.00001 0.00003 0.00004 2.55866 R6 2.79630 0.00002 -0.00003 0.00006 0.00003 2.79632 R7 2.29022 -0.00003 0.00000 -0.00003 -0.00003 2.29019 R8 2.64280 0.00000 0.00003 -0.00001 0.00002 2.64282 R9 2.64307 -0.00000 0.00002 -0.00001 0.00001 2.64308 R10 2.61109 -0.00001 -0.00001 -0.00001 -0.00002 2.61106 R11 2.04557 0.00000 0.00000 0.00000 0.00001 2.04558 R12 2.65180 -0.00000 0.00003 -0.00001 0.00002 2.65181 R13 2.04964 0.00000 0.00000 0.00000 0.00001 2.04965 R14 2.65048 0.00001 0.00002 0.00000 0.00003 2.65051 R15 2.62222 -0.00001 -0.00008 0.00001 -0.00006 2.62216 R16 2.61425 -0.00002 -0.00001 -0.00003 -0.00003 2.61422 R17 2.04967 0.00000 0.00000 0.00001 0.00001 2.04968 R18 2.04377 0.00000 0.00001 0.00001 0.00001 2.04378 R19 1.90613 0.00000 -0.00002 0.00001 -0.00001 1.90612 R20 1.90619 0.00000 -0.00002 0.00001 -0.00001 1.90618 R21 2.06436 0.00000 0.00000 0.00001 0.00001 2.06437 R22 2.06288 0.00000 0.00000 0.00000 0.00001 2.06289 R23 2.06291 0.00000 0.00000 0.00000 0.00001 2.06292 A1 1.87959 0.00000 -0.00000 0.00001 0.00001 1.87960 A2 1.89700 0.00000 -0.00001 0.00001 0.00001 1.89701 A3 1.89686 0.00000 0.00000 0.00002 0.00002 1.89689 A4 1.95510 -0.00000 -0.00000 -0.00002 -0.00003 1.95508 A5 1.95499 -0.00000 0.00002 -0.00002 0.00000 1.95499 A6 1.87896 0.00000 -0.00001 -0.00000 -0.00001 1.87895 A7 2.02329 -0.00000 0.00001 -0.00002 -0.00001 2.02329 A8 1.96717 -0.00001 0.00001 -0.00003 -0.00002 1.96715 A9 2.14196 -0.00000 -0.00002 0.00001 -0.00001 2.14195 A10 2.17406 0.00001 0.00001 0.00002 0.00003 2.17409 A11 2.06794 -0.00000 0.00000 -0.00001 -0.00001 2.06793 A12 2.14607 0.00000 0.00002 -0.00001 0.00001 2.14608 A13 2.06918 0.00000 -0.00002 0.00002 -0.00000 2.06918 A14 2.11146 -0.00000 0.00002 -0.00001 0.00001 2.11147 A15 2.06905 -0.00000 -0.00002 -0.00001 -0.00004 2.06902 A16 2.10267 0.00000 0.00001 0.00002 0.00003 2.10270 A17 2.10271 -0.00000 -0.00000 -0.00000 -0.00001 2.10270 A18 2.09427 0.00000 0.00001 0.00002 0.00002 2.09429 A19 2.08620 -0.00000 -0.00000 -0.00002 -0.00002 2.08618 A20 2.07000 -0.00000 -0.00001 0.00000 -0.00001 2.07000 A21 2.10577 0.00000 0.00001 0.00001 0.00001 2.10579 A22 2.10642 -0.00000 0.00001 -0.00001 -0.00001 2.10641 A23 2.10464 0.00000 0.00001 0.00000 0.00001 2.10465 A24 2.08580 -0.00001 -0.00000 -0.00003 -0.00003 2.08577 A25 2.09274 0.00000 -0.00000 0.00003 0.00002 2.09276 A26 2.10837 -0.00000 0.00001 -0.00001 -0.00000 2.10837 A27 2.08554 -0.00000 -0.00001 -0.00001 -0.00002 2.08552 A28 2.08927 0.00000 0.00000 0.00002 0.00003 2.08930 A29 2.03153 0.00000 0.00013 -0.00004 0.00009 2.03162 A30 2.03080 0.00000 0.00013 -0.00003 0.00010 2.03089 A31 1.97155 -0.00000 0.00015 -0.00005 0.00009 1.97164 A32 1.91382 0.00000 -0.00001 0.00002 0.00001 1.91383 A33 1.93869 -0.00000 -0.00000 -0.00001 -0.00001 1.93868 A34 1.93875 -0.00000 0.00000 -0.00001 -0.00000 1.93875 A35 1.88916 -0.00000 0.00000 -0.00000 0.00000 1.88916 A36 1.88914 -0.00000 0.00000 -0.00000 -0.00000 1.88914 A37 1.89288 0.00000 0.00000 -0.00000 -0.00000 1.89288 D1 -3.14146 -0.00000 -0.00033 -0.00012 -0.00045 3.14127 D2 -1.01989 -0.00000 -0.00034 -0.00013 -0.00047 -1.02036 D3 1.02036 -0.00000 -0.00035 -0.00012 -0.00047 1.01989 D4 -3.14139 -0.00000 -0.00002 -0.00001 -0.00003 -3.14142 D5 -1.05407 -0.00000 -0.00002 -0.00000 -0.00003 -1.05409 D6 1.05444 -0.00000 -0.00002 -0.00002 -0.00003 1.05441 D7 1.05681 -0.00000 -0.00001 -0.00002 -0.00003 1.05678 D8 -3.13905 -0.00000 -0.00001 -0.00001 -0.00003 -3.13908 D9 -1.03054 -0.00000 -0.00001 -0.00003 -0.00003 -1.03058 D10 -1.05664 0.00000 -0.00001 0.00001 0.00001 -1.05663 D11 1.03068 0.00000 -0.00001 0.00002 0.00001 1.03070 D12 3.13920 0.00000 -0.00001 0.00001 0.00000 3.13920 D13 -3.14073 0.00000 0.00002 0.00002 0.00004 -3.14069 D14 0.00089 -0.00000 0.00003 0.00000 0.00003 0.00092 D15 3.14006 -0.00000 -0.00002 -0.00000 -0.00002 3.14003 D16 -0.00296 -0.00000 -0.00002 -0.00002 -0.00004 -0.00300 D17 -0.00156 0.00000 -0.00003 0.00001 -0.00002 -0.00158 D18 3.13861 0.00000 -0.00004 0.00000 -0.00004 3.13858 D19 3.14009 -0.00000 -0.00000 -0.00000 -0.00001 3.14009 D20 -0.00027 -0.00000 -0.00000 -0.00000 -0.00001 -0.00028 D21 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D22 -3.14050 0.00000 0.00000 0.00001 0.00001 -3.14049 D23 -3.13975 0.00000 0.00001 0.00001 0.00001 -3.13974 D24 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D25 0.00042 -0.00000 0.00000 -0.00001 -0.00001 0.00041 D26 3.14067 -0.00000 -0.00000 -0.00001 -0.00001 3.14067 D27 -0.00141 0.00000 -0.00000 0.00000 -0.00000 -0.00141 D28 3.13714 0.00000 -0.00000 0.00001 0.00000 3.13714 D29 3.13893 -0.00000 0.00000 -0.00000 0.00000 3.13893 D30 -0.00571 0.00000 -0.00000 0.00000 0.00000 -0.00571 D31 0.00264 -0.00000 -0.00001 -0.00001 -0.00002 0.00263 D32 3.09685 0.00000 0.00005 -0.00001 0.00003 3.09688 D33 -3.13592 -0.00000 -0.00000 -0.00001 -0.00002 -3.13594 D34 -0.04172 0.00000 0.00005 -0.00002 0.00003 -0.04168 D35 -0.00237 0.00000 0.00001 0.00001 0.00002 -0.00235 D36 3.13577 0.00000 0.00001 0.00001 0.00002 3.13579 D37 -3.09656 -0.00000 -0.00004 0.00001 -0.00003 -3.09659 D38 0.04158 -0.00000 -0.00004 0.00002 -0.00003 0.04155 D39 2.78963 0.00000 0.00029 -0.00009 0.00020 2.78983 D40 0.39763 -0.00000 -0.00027 0.00008 -0.00019 0.39744 D41 -0.40035 0.00000 0.00035 -0.00010 0.00025 -0.40009 D42 -2.79235 -0.00000 -0.00021 0.00008 -0.00013 -2.79248 D43 0.00086 -0.00000 -0.00001 -0.00000 -0.00001 0.00085 D44 -3.13939 -0.00000 -0.00001 -0.00000 -0.00001 -3.13940 D45 -3.13727 -0.00000 -0.00001 -0.00000 -0.00001 -3.13728 D46 0.00567 -0.00000 -0.00001 -0.00001 -0.00001 0.00566 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-5.946620D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4447 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5134 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.354 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4797 -DE/DX = 0.0 ! ! R7 R(3,17) 1.2119 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3985 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3987 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3817 -DE/DX = 0.0 ! ! R11 R(5,16) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4033 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0846 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4026 -DE/DX = 0.0 ! ! R15 R(7,12) 1.3876 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3834 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0846 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0815 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0087 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0087 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0924 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0916 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,18) 107.6923 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.6901 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.6823 -DE/DX = 0.0 ! ! A4 A(18,1,22) 112.0192 -DE/DX = 0.0 ! ! A5 A(18,1,23) 112.0129 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.6568 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9262 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.7106 -DE/DX = 0.0 ! ! A9 A(2,3,17) 122.725 -DE/DX = 0.0 ! ! A10 A(4,3,17) 124.5644 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.4841 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.9606 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.5553 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.978 -DE/DX = 0.0 ! ! A15 A(4,5,16) 118.548 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.474 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4764 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.9929 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.5306 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.6025 -DE/DX = 0.0 ! ! A21 A(6,7,12) 120.652 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.689 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.5869 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.5078 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.905 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.8007 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.4929 -DE/DX = 0.0 ! ! A28 A(8,9,10) 119.7064 -DE/DX = 0.0 ! ! A29 A(7,12,13) 116.398 -DE/DX = 0.0 ! ! A30 A(7,12,14) 116.3562 -DE/DX = 0.0 ! ! A31 A(13,12,14) 112.9613 -DE/DX = 0.0 ! ! A32 A(1,18,19) 109.6539 -DE/DX = 0.0 ! ! A33 A(1,18,20) 111.0786 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.0823 -DE/DX = 0.0 ! ! A35 A(19,18,20) 108.2407 -DE/DX = 0.0 ! ! A36 A(19,18,21) 108.24 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.4542 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0073 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -58.4354 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 58.4622 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -179.9886 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) -60.3937 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) 60.4151 -DE/DX = 0.0 ! ! D7 D(22,1,18,19) 60.5505 -DE/DX = 0.0 ! ! D8 D(22,1,18,20) -179.8546 -DE/DX = 0.0 ! ! D9 D(22,1,18,21) -59.0458 -DE/DX = 0.0 ! ! D10 D(23,1,18,19) -60.541 -DE/DX = 0.0 ! ! D11 D(23,1,18,20) 59.0539 -DE/DX = 0.0 ! ! D12 D(23,1,18,21) 179.8627 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9503 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) 0.051 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.912 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) -0.1694 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) -0.0893 -DE/DX = 0.0 ! ! D18 D(17,3,4,9) 179.8293 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.9141 -DE/DX = 0.0 ! ! D20 D(3,4,5,16) -0.0154 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) -0.0082 -DE/DX = 0.0 ! ! D22 D(9,4,5,16) -179.9376 -DE/DX = 0.0 ! ! D23 D(3,4,9,8) -179.8946 -DE/DX = 0.0 ! ! D24 D(3,4,9,10) 0.0286 -DE/DX = 0.0 ! ! D25 D(5,4,9,8) 0.0239 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) 179.9472 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0809 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 179.7448 -DE/DX = 0.0 ! ! D29 D(16,5,6,7) 179.8472 -DE/DX = 0.0 ! ! D30 D(16,5,6,15) -0.327 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.1515 -DE/DX = 0.0 ! ! D32 D(5,6,7,12) 177.4364 -DE/DX = 0.0 ! ! D33 D(15,6,7,8) -179.6751 -DE/DX = 0.0 ! ! D34 D(15,6,7,12) -2.3902 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -0.136 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) 179.6663 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) -177.4198 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) 2.3825 -DE/DX = 0.0 ! ! D39 D(6,7,12,13) 159.8339 -DE/DX = 0.0 ! ! D40 D(6,7,12,14) 22.7823 -DE/DX = 0.0 ! ! D41 D(8,7,12,13) -22.9382 -DE/DX = 0.0 ! ! D42 D(8,7,12,14) -159.9898 -DE/DX = 0.0 ! ! D43 D(7,8,9,4) 0.0494 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) -179.8736 -DE/DX = 0.0 ! ! D45 D(11,8,9,4) -179.7521 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) 0.3249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017758 -0.005826 -0.065739 2 8 0 0.073847 0.011718 1.375907 3 6 0 1.326566 0.005479 1.889591 4 6 0 1.337403 0.023153 3.369181 5 6 0 2.571391 0.016947 4.027251 6 6 0 2.641640 0.034518 5.407080 7 6 0 1.470108 0.060768 6.179084 8 6 0 0.231857 0.065460 5.520354 9 6 0 0.169573 0.047439 4.138472 10 1 0 -0.792903 0.053412 3.645232 11 1 0 -0.683042 0.080141 6.102756 12 7 0 1.535028 0.025084 7.564723 13 1 0 0.721326 0.356079 8.060475 14 1 0 2.401156 0.332393 7.980515 15 1 0 3.607241 0.025196 5.900980 16 1 0 3.475153 -0.000814 3.431740 17 8 0 2.319469 -0.012684 1.194900 18 6 0 -1.485795 0.004673 -0.433487 19 1 0 -1.592341 -0.008374 -1.520615 20 1 0 -1.998016 -0.870555 -0.029431 21 1 0 -1.979645 0.900579 -0.052495 22 1 0 0.509143 0.864733 -0.460285 23 1 0 0.490727 -0.897099 -0.437532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444660 0.000000 3 C 2.372899 1.353962 0.000000 4 C 3.692692 2.360052 1.479736 0.000000 5 C 4.843220 3.642441 2.473724 1.398507 0.000000 6 C 6.084881 4.779586 3.755395 2.419545 1.381728 7 C 6.419968 5.002246 4.292250 2.813286 2.417670 8 C 5.592122 4.147807 3.792681 2.419001 2.775812 9 C 4.208720 2.764454 2.529399 1.398651 2.404586 10 H 3.791526 2.429575 2.752585 2.148330 3.386111 11 H 6.204863 4.787553 4.668497 3.399688 3.860447 12 N 7.786915 6.358984 5.678994 4.200194 3.686167 13 H 8.167776 6.724676 6.210398 4.743271 4.450241 14 H 8.408789 7.009996 6.193623 4.742531 3.969481 15 H 6.981641 5.741197 4.614446 3.400320 2.141008 16 H 4.942955 3.974354 2.644747 2.138800 1.082467 17 O 2.655539 2.253036 1.211932 2.386050 2.843687 18 C 1.513434 2.388816 3.647748 4.736146 6.029850 19 H 2.143824 3.341620 4.488843 5.700394 6.936578 20 H 2.161133 2.654430 3.937375 4.845028 6.174448 21 H 2.161191 2.654663 3.937503 4.845673 6.175521 22 H 1.091404 2.070921 2.632188 4.007379 5.010947 23 H 1.091400 2.070820 2.632257 4.006843 5.009884 6 7 8 9 10 6 C 0.000000 7 C 1.403270 0.000000 8 C 2.412643 1.402574 0.000000 9 C 2.778606 2.419848 1.383402 0.000000 10 H 3.860123 3.397304 2.136904 1.081518 0.000000 11 H 3.396992 2.154590 1.084641 2.141596 2.460123 12 N 2.424892 1.387618 2.424733 3.688382 4.558780 13 H 3.291126 2.046342 2.603123 3.972630 4.677484 14 H 2.601755 2.045919 3.290821 4.452241 5.392079 15 H 1.084624 2.155445 3.397016 3.863223 4.944741 16 H 2.144286 3.401749 3.858196 3.380630 4.273737 17 O 4.224746 5.056569 4.803518 3.645584 3.961736 18 C 7.151842 7.243383 6.196955 4.862600 4.137442 19 H 8.119199 8.286660 7.273815 5.927286 5.227704 20 H 7.204250 7.172231 6.053806 4.786708 3.976074 21 H 7.205088 7.172074 6.053495 4.786563 3.974825 22 H 6.297839 6.756555 6.040180 4.683145 4.382789 23 H 6.297129 6.756945 6.040691 4.683493 4.384079 11 12 13 14 15 11 H 0.000000 12 N 2.657106 0.000000 13 H 2.425088 1.008681 0.000000 14 H 3.619653 1.008712 1.681899 0.000000 15 H 4.295377 2.657463 3.619587 2.423526 0.000000 16 H 4.942820 4.565776 5.397789 4.685707 2.472908 17 O 5.754193 6.418054 7.058765 6.794874 4.879240 18 C 6.585786 8.549687 8.783066 9.274223 8.128033 19 H 7.677919 9.608586 9.863222 10.311915 9.061835 20 H 6.343240 8.423523 8.622414 9.217322 8.209205 21 H 6.343611 8.434538 8.568080 9.167524 8.211178 22 H 6.716427 8.133770 8.538565 8.666614 7.125218 23 H 6.716257 8.122628 8.593006 8.719226 7.123203 16 17 18 19 20 16 H 0.000000 17 O 2.517776 0.000000 18 C 6.288960 4.139080 0.000000 19 H 7.085574 4.761963 1.092414 0.000000 20 H 6.533891 4.568982 1.091630 1.769621 0.000000 21 H 6.535076 4.568634 1.091645 1.769626 1.771379 22 H 4.969331 2.605145 2.172602 2.510547 3.079400 23 H 4.968037 2.606016 2.172521 2.510392 2.522120 21 22 23 21 H 0.000000 22 H 2.522230 0.000000 23 H 3.079389 1.762075 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.457576 0.016751 0.003118 2 8 0 -2.049270 -0.305288 0.000333 3 6 0 -1.200746 0.749804 0.001763 4 6 0 0.220976 0.339553 -0.002445 5 6 0 1.202596 1.335667 -0.003359 6 6 0 2.545568 1.010716 -0.005459 7 6 0 2.952901 -0.332133 -0.005015 8 6 0 1.969420 -1.332123 -0.005657 9 6 0 0.626740 -0.998946 -0.003879 10 1 0 -0.119675 -1.781598 -0.002332 11 1 0 2.267819 -2.374898 -0.010823 12 7 0 4.299353 -0.662995 -0.060512 13 1 0 4.546864 -1.589182 0.253102 14 1 0 4.947510 0.044300 0.251140 15 1 0 3.293468 1.796230 -0.010326 16 1 0 0.888430 2.371539 -0.001213 17 8 0 -1.584655 1.899315 0.006071 18 6 0 -4.227361 -1.286287 0.001145 19 1 0 -5.299997 -1.079362 0.002971 20 1 0 -3.995063 -1.878171 -0.886191 21 1 0 -3.992842 -1.882248 0.885182 22 1 0 -3.676634 0.620081 0.885824 23 1 0 -3.679065 0.624055 -0.876245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045568 0.4408134 0.3788835 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15973 -19.09856 -14.33722 -10.29176 -10.22950 Alpha occ. eigenvalues -- -10.22413 -10.18306 -10.18058 -10.17848 -10.17686 Alpha occ. eigenvalues -- -10.17633 -10.16745 -1.09851 -1.01049 -0.93971 Alpha occ. eigenvalues -- -0.85589 -0.78220 -0.75829 -0.74739 -0.66109 Alpha occ. eigenvalues -- -0.62861 -0.61455 -0.56927 -0.54383 -0.53008 Alpha occ. eigenvalues -- -0.51384 -0.49183 -0.46809 -0.45205 -0.43991 Alpha occ. eigenvalues -- -0.43128 -0.42661 -0.41611 -0.40091 -0.39660 Alpha occ. eigenvalues -- -0.38192 -0.36500 -0.35756 -0.34673 -0.32306 Alpha occ. eigenvalues -- -0.30142 -0.27414 -0.26501 -0.22369 Alpha virt. eigenvalues -- -0.04111 -0.01983 -0.00930 0.00735 0.01717 Alpha virt. eigenvalues -- 0.02336 0.03378 0.03772 0.04542 0.04854 Alpha virt. eigenvalues -- 0.05251 0.06440 0.06875 0.07203 0.07847 Alpha virt. eigenvalues -- 0.08285 0.08458 0.08885 0.09852 0.10541 Alpha virt. eigenvalues -- 0.11163 0.11909 0.13258 0.13661 0.13991 Alpha virt. eigenvalues -- 0.14258 0.14704 0.14909 0.15657 0.16168 Alpha virt. eigenvalues -- 0.16617 0.16871 0.17128 0.18352 0.18873 Alpha virt. eigenvalues -- 0.19352 0.19657 0.19784 0.20415 0.20624 Alpha virt. eigenvalues -- 0.21081 0.21284 0.21902 0.22207 0.22648 Alpha virt. eigenvalues -- 0.22977 0.23226 0.24445 0.24536 0.24788 Alpha virt. eigenvalues -- 0.25563 0.26618 0.27279 0.27510 0.28200 Alpha virt. eigenvalues -- 0.28649 0.28967 0.29624 0.30210 0.31162 Alpha virt. eigenvalues -- 0.31805 0.32033 0.32593 0.33218 0.34995 Alpha virt. eigenvalues -- 0.36211 0.37672 0.37884 0.39485 0.39979 Alpha virt. eigenvalues -- 0.41019 0.45027 0.45868 0.47241 0.47755 Alpha virt. eigenvalues -- 0.48742 0.50324 0.50549 0.51028 0.52028 Alpha virt. eigenvalues -- 0.52209 0.52969 0.53192 0.53956 0.54227 Alpha virt. eigenvalues -- 0.55753 0.57082 0.58544 0.58828 0.59049 Alpha virt. eigenvalues -- 0.60654 0.61286 0.61673 0.62199 0.62410 Alpha virt. eigenvalues -- 0.63750 0.64547 0.65443 0.66145 0.66899 Alpha virt. eigenvalues -- 0.67481 0.67877 0.68484 0.69268 0.71001 Alpha virt. eigenvalues -- 0.71648 0.72586 0.72770 0.73424 0.75102 Alpha virt. eigenvalues -- 0.75371 0.76348 0.76920 0.78084 0.79818 Alpha virt. eigenvalues -- 0.80713 0.81853 0.82119 0.82912 0.83769 Alpha virt. eigenvalues -- 0.83903 0.84478 0.85750 0.86499 0.87031 Alpha virt. eigenvalues -- 0.87992 0.90796 0.91141 0.93414 0.94148 Alpha virt. eigenvalues -- 0.94839 0.97950 0.99960 1.01829 1.02251 Alpha virt. eigenvalues -- 1.04641 1.05099 1.09012 1.11281 1.12753 Alpha virt. eigenvalues -- 1.13549 1.14033 1.15148 1.15942 1.17245 Alpha virt. eigenvalues -- 1.18024 1.19309 1.20254 1.21978 1.22964 Alpha virt. eigenvalues -- 1.23741 1.24904 1.25514 1.26827 1.28091 Alpha virt. eigenvalues -- 1.29693 1.31874 1.33369 1.33478 1.34337 Alpha virt. eigenvalues -- 1.34697 1.37478 1.38952 1.39453 1.43273 Alpha virt. eigenvalues -- 1.44489 1.45388 1.46860 1.48234 1.49699 Alpha virt. eigenvalues -- 1.51142 1.52788 1.55451 1.56017 1.59730 Alpha virt. eigenvalues -- 1.61783 1.63162 1.65658 1.67005 1.71594 Alpha virt. eigenvalues -- 1.72080 1.72496 1.73959 1.75712 1.77271 Alpha virt. eigenvalues -- 1.78153 1.79561 1.80432 1.81257 1.84588 Alpha virt. eigenvalues -- 1.86132 1.88071 1.91822 1.92553 1.96212 Alpha virt. eigenvalues -- 1.98837 2.00487 2.02924 2.08604 2.11864 Alpha virt. eigenvalues -- 2.12859 2.14043 2.16420 2.19545 2.21705 Alpha virt. eigenvalues -- 2.22122 2.24660 2.27616 2.30130 2.31062 Alpha virt. eigenvalues -- 2.31987 2.36766 2.39084 2.39198 2.46440 Alpha virt. eigenvalues -- 2.49437 2.49533 2.53377 2.55511 2.57199 Alpha virt. eigenvalues -- 2.58813 2.59706 2.64394 2.64863 2.66759 Alpha virt. eigenvalues -- 2.68539 2.69941 2.73176 2.73819 2.76418 Alpha virt. eigenvalues -- 2.77105 2.78534 2.78847 2.79921 2.81769 Alpha virt. eigenvalues -- 2.82231 2.83317 2.85223 2.89384 2.91398 Alpha virt. eigenvalues -- 2.94408 2.95014 3.05732 3.06519 3.10844 Alpha virt. eigenvalues -- 3.11420 3.11933 3.13832 3.14200 3.17293 Alpha virt. eigenvalues -- 3.19922 3.22302 3.23238 3.24279 3.30590 Alpha virt. eigenvalues -- 3.30896 3.31496 3.33865 3.35968 3.36429 Alpha virt. eigenvalues -- 3.37601 3.38062 3.40514 3.40832 3.42462 Alpha virt. eigenvalues -- 3.42577 3.44337 3.45567 3.46579 3.47519 Alpha virt. eigenvalues -- 3.51835 3.53682 3.55353 3.55942 3.57536 Alpha virt. eigenvalues -- 3.58561 3.59565 3.60210 3.62460 3.64605 Alpha virt. eigenvalues -- 3.64940 3.65189 3.67820 3.71411 3.74178 Alpha virt. eigenvalues -- 3.78788 3.79277 3.79938 3.82790 3.87758 Alpha virt. eigenvalues -- 3.91816 3.92707 3.94677 3.97235 3.97735 Alpha virt. eigenvalues -- 4.03445 4.04279 4.08294 4.11360 4.16600 Alpha virt. eigenvalues -- 4.20350 4.20810 4.23038 4.23743 4.36233 Alpha virt. eigenvalues -- 4.50816 4.54075 4.66165 4.80637 4.82953 Alpha virt. eigenvalues -- 4.86400 4.97535 5.01342 5.02003 5.05165 Alpha virt. eigenvalues -- 5.08668 5.11755 5.29970 5.34749 5.38126 Alpha virt. eigenvalues -- 5.40737 5.47024 5.87569 6.14378 6.78799 Alpha virt. eigenvalues -- 6.92301 6.95386 7.02451 7.07727 7.13212 Alpha virt. eigenvalues -- 7.24956 7.30098 7.48981 7.54894 23.71199 Alpha virt. eigenvalues -- 23.92852 23.97824 24.03503 24.05099 24.05985 Alpha virt. eigenvalues -- 24.17087 24.18209 24.24673 35.70276 50.03012 Alpha virt. eigenvalues -- 50.08705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219023 0.211792 0.044967 -0.354308 -0.025398 -0.005264 2 O 0.211792 8.538861 0.183818 -0.343751 -0.117043 -0.029975 3 C 0.044967 0.183818 8.769881 -3.913984 0.119181 0.335892 4 C -0.354308 -0.343751 -3.913984 10.495893 -0.416446 0.174808 5 C -0.025398 -0.117043 0.119181 -0.416446 8.631688 -2.010815 6 C -0.005264 -0.029975 0.335892 0.174808 -2.010815 7.770057 7 C -0.002297 0.015898 -0.329331 -0.470474 0.817673 -0.384205 8 C -0.011291 0.094994 0.610693 -0.198954 -1.447508 1.166248 9 C 0.043719 0.177520 -0.483781 -0.043204 0.584551 -1.238141 10 H -0.000245 0.002476 -0.029244 -0.058823 0.009896 -0.003770 11 H 0.000258 0.000272 0.005230 0.035750 0.000226 -0.023538 12 N 0.000088 -0.000044 0.029386 0.013780 -0.008176 -0.063388 13 H 0.000005 0.000002 0.000747 0.001617 -0.001923 0.031890 14 H -0.000002 -0.000001 -0.000705 0.000841 0.002456 -0.028125 15 H 0.000027 0.000046 0.001856 0.046352 0.015849 0.451680 16 H 0.002299 0.000807 0.026909 -0.122089 0.485375 -0.108798 17 O -0.068963 -0.102804 0.361109 0.005601 -0.076992 0.027061 18 C 0.057505 -0.077143 0.139908 -0.113339 0.017361 -0.000741 19 H -0.051075 0.011404 0.005894 0.002976 0.000254 0.000039 20 H -0.035558 -0.000453 -0.007849 0.005375 0.000226 -0.000161 21 H -0.035104 -0.000454 -0.008872 0.006610 0.000184 -0.000177 22 H 0.429735 -0.041415 -0.019712 0.026590 -0.000427 -0.001226 23 H 0.430114 -0.041346 -0.025287 0.033565 -0.001063 -0.001468 7 8 9 10 11 12 1 C -0.002297 -0.011291 0.043719 -0.000245 0.000258 0.000088 2 O 0.015898 0.094994 0.177520 0.002476 0.000272 -0.000044 3 C -0.329331 0.610693 -0.483781 -0.029244 0.005230 0.029386 4 C -0.470474 -0.198954 -0.043204 -0.058823 0.035750 0.013780 5 C 0.817673 -1.447508 0.584551 0.009896 0.000226 -0.008176 6 C -0.384205 1.166248 -1.238141 -0.003770 -0.023538 -0.063388 7 C 5.848705 -0.495156 0.807142 0.041335 -0.139421 0.157076 8 C -0.495156 9.790361 -3.723373 -0.067120 0.417955 -0.044867 9 C 0.807142 -3.723373 9.936580 0.445798 0.041299 -0.006217 10 H 0.041335 -0.067120 0.445798 0.555837 -0.006732 -0.001003 11 H -0.139421 0.417955 0.041299 -0.006732 0.596554 -0.006803 12 N 0.157076 -0.044867 -0.006217 -0.001003 -0.006803 6.693289 13 H -0.022677 -0.032889 0.005301 -0.000044 0.006995 0.365029 14 H -0.020643 0.034708 -0.006040 0.000035 -0.000136 0.364495 15 H -0.152993 -0.017025 -0.007271 0.000087 -0.000360 -0.006869 16 H 0.047601 -0.015522 0.022046 -0.000411 0.000093 -0.000889 17 O -0.001691 0.031087 0.009229 -0.000046 0.000002 -0.000076 18 C 0.002218 0.005025 0.017244 0.000294 -0.000036 0.000014 19 H -0.000033 0.000136 -0.001643 -0.000012 -0.000000 0.000000 20 H 0.000102 -0.001072 -0.001611 0.000051 0.000000 0.000000 21 H 0.000146 -0.001226 -0.001404 0.000047 0.000000 -0.000000 22 H 0.000267 -0.001639 -0.003114 -0.000040 0.000000 0.000000 23 H 0.000442 -0.002292 -0.002540 -0.000047 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000005 -0.000002 0.000027 0.002299 -0.068963 0.057505 2 O 0.000002 -0.000001 0.000046 0.000807 -0.102804 -0.077143 3 C 0.000747 -0.000705 0.001856 0.026909 0.361109 0.139908 4 C 0.001617 0.000841 0.046352 -0.122089 0.005601 -0.113339 5 C -0.001923 0.002456 0.015849 0.485375 -0.076992 0.017361 6 C 0.031890 -0.028125 0.451680 -0.108798 0.027061 -0.000741 7 C -0.022677 -0.020643 -0.152993 0.047601 -0.001691 0.002218 8 C -0.032889 0.034708 -0.017025 -0.015522 0.031087 0.005025 9 C 0.005301 -0.006040 -0.007271 0.022046 0.009229 0.017244 10 H -0.000044 0.000035 0.000087 -0.000411 -0.000046 0.000294 11 H 0.006995 -0.000136 -0.000360 0.000093 0.000002 -0.000036 12 N 0.365029 0.364495 -0.006869 -0.000889 -0.000076 0.000014 13 H 0.457774 -0.035500 -0.000128 0.000031 -0.000000 -0.000000 14 H -0.035500 0.457572 0.007024 -0.000041 0.000002 0.000000 15 H -0.000128 0.007024 0.593314 -0.005967 0.000051 0.000004 16 H 0.000031 -0.000041 -0.005967 0.540599 0.008169 -0.000205 17 O -0.000000 0.000002 0.000051 0.008169 8.286264 0.006665 18 C -0.000000 0.000000 0.000004 -0.000205 0.006665 5.283755 19 H -0.000000 -0.000000 -0.000000 -0.000000 0.000527 0.409866 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000212 0.420054 21 H 0.000000 -0.000000 0.000000 0.000000 -0.000210 0.419191 22 H -0.000000 0.000000 0.000000 0.000007 -0.001718 -0.038336 23 H 0.000000 -0.000000 0.000000 0.000007 -0.001717 -0.039266 19 20 21 22 23 1 C -0.051075 -0.035558 -0.035104 0.429735 0.430114 2 O 0.011404 -0.000453 -0.000454 -0.041415 -0.041346 3 C 0.005894 -0.007849 -0.008872 -0.019712 -0.025287 4 C 0.002976 0.005375 0.006610 0.026590 0.033565 5 C 0.000254 0.000226 0.000184 -0.000427 -0.001063 6 C 0.000039 -0.000161 -0.000177 -0.001226 -0.001468 7 C -0.000033 0.000102 0.000146 0.000267 0.000442 8 C 0.000136 -0.001072 -0.001226 -0.001639 -0.002292 9 C -0.001643 -0.001611 -0.001404 -0.003114 -0.002540 10 H -0.000012 0.000051 0.000047 -0.000040 -0.000047 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 -0.000000 0.000000 -0.000001 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 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 0.000007 0.000007 17 O 0.000527 -0.000212 -0.000210 -0.001718 -0.001717 18 C 0.409866 0.420054 0.419191 -0.038336 -0.039266 19 H 0.556028 -0.027254 -0.027318 -0.003420 -0.003423 20 H -0.027254 0.558806 -0.033886 0.006933 -0.007609 21 H -0.027318 -0.033886 0.559497 -0.007637 0.006941 22 H -0.003420 0.006933 -0.007637 0.568412 -0.043035 23 H -0.003423 -0.007609 0.006941 -0.043035 0.568018 Mulliken charges: 1 1 C 0.149971 2 O -0.483461 3 C 0.183295 4 C 1.185615 5 C -0.579129 6 C -0.057884 7 C 0.280317 8 C -0.091272 9 C -0.572090 10 H 0.111682 11 H 0.072393 12 N -0.484823 13 H 0.223772 14 H 0.224058 15 H 0.074323 16 H 0.119979 17 O -0.481336 18 C -0.510038 19 H 0.127053 20 H 0.124118 21 H 0.123674 22 H 0.129777 23 H 0.130007 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409755 2 O -0.483461 3 C 0.183295 4 C 1.185615 5 C -0.459151 6 C 0.016438 7 C 0.280317 8 C -0.018879 9 C -0.460408 12 N -0.036993 17 O -0.481336 18 C -0.135192 Electronic spatial extent (au): = 2854.7838 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2906 Y= -2.5150 Z= 0.8567 Tot= 3.5080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0257 YY= -71.8841 ZZ= -74.4405 XY= 2.9311 XZ= 4.5704 YZ= -0.8038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0911 YY= -6.7673 ZZ= -9.3238 XY= 2.9311 XZ= 4.5704 YZ= -0.8038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4907 YYY= -16.2635 ZZZ= 0.6206 XYY= 24.7168 XXY= -12.5688 XXZ= 23.0514 XZZ= -15.1764 YZZ= 2.0142 YYZ= 1.1021 XYZ= -3.7215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2554.6973 YYYY= -589.6058 ZZZZ= -96.5100 XXXY= -29.5655 XXXZ= 116.2394 YYYX= -6.5636 YYYZ= -2.3202 ZZZX= 3.5118 ZZZY= -0.5908 XXYY= -583.3606 XXZZ= -568.4603 YYZZ= -119.5426 XXYZ= -17.9437 YYXZ= 6.1968 ZZXY= -2.1504 N-N= 6.630264019999D+02 E-N=-2.621036145139D+03 KE= 5.527482243099D+02 B after Tr= -0.045154 -0.000087 0.042240 Rot= 0.999998 -0.001389 -0.001378 -0.000869 Ang= -0.25 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 N,7,B11,6,A10,5,D9,0 H,12,B12,7,A11,6,D10,0 H,12,B13,7,A12,6,D11,0 H,6,B14,7,A13,8,D12,0 H,5,B15,6,A14,7,D13,0 O,3,B16,4,A15,5,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.44465956 B2=1.35396242 B3=1.47973573 B4=1.39850696 B5=1.38172811 B6=1.40326952 B7=1.40257395 B8=1.39865113 B9=1.08151812 B10=1.08464129 B11=1.3876184 B12=1.00868138 B13=1.00871181 B14=1.08462407 B15=1.08246698 B16=1.21193246 B17=1.51343411 B18=1.09241419 B19=1.09162972 B20=1.09164544 B21=1.09140434 B22=1.09140025 A1=115.92624648 A2=112.71060205 A3=118.48406105 A4=120.97799673 A5=120.47636375 A6=118.60254262 A7=118.55530103 A8=119.49286111 A9=119.90499204 A10=120.65197238 A11=116.39799053 A12=116.35617125 A13=119.53055628 A14=120.47400904 A15=124.56437311 A16=107.69232843 A17=109.6538516 A18=111.07862623 A19=111.08230114 A20=108.69012153 A21=108.6823448 D1=-179.9503387 D2=179.91201035 D3=179.91410397 D4=-0.0809226 D5=0.15149939 D6=-0.00817299 D7=179.94718706 D8=-179.75205747 D9=177.43635562 D10=159.83389429 D11=22.78229412 D12=-179.67507318 D13=179.84719315 D14=-0.08932058 D15=-179.99266659 D16=-179.98856198 D17=-60.39368407 D18=60.41510023 D19=-58.43542645 D20=58.46222022 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C9H11N1O2\BESSELMAN\25- Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H11O2 N UW-Bootcamp ethyl 4-aminobenzoate\\0,1\C,-0.0177578061,-0.0058257148 ,-0.0657389466\O,0.0738474835,0.0117183114,1.3759066136\C,1.3265660893 ,0.0054794079,1.8895907724\C,1.3374028101,0.0231534445,3.3691812628\C, 2.5713912872,0.0169473696,4.0272508861\C,2.6416401,0.0345176781,5.4070 802129\C,1.4701082676,0.0607679841,6.1790837397\C,0.231856635,0.065460 1623,5.5203542282\C,0.1695729058,0.0474389014,4.1384721834\H,-0.792903 2204,0.0534123243,3.6452324197\H,-0.6830419223,0.0801411976,6.10275600 8\N,1.5350277243,0.0250839042,7.5647232765\H,0.7213255784,0.3560787475 ,8.0604745772\H,2.4011558264,0.332393179,7.9805148559\H,3.6072412372,0 .0251964801,5.9009799359\H,3.4751532154,-0.000813956,3.4317396061\O,2. 3194686379,-0.0126839812,1.1949002671\C,-1.4857952695,0.0046729089,-0. 433486958\H,-1.5923406411,-0.0083738922,-1.5206146583\H,-1.9980156279, -0.8705553208,-0.0294309074\H,-1.9796450815,0.9005785483,-0.0524945608 \H,0.5091425882,0.8647332329,-0.460284917\H,0.4907269261,-0.8970986741 ,-0.4375322968\\Version=ES64L-G16RevC.01\State=1-A\HF=-554.980893\RMSD =2.885e-09\RMSF=1.093e-05\Dipole=-0.6882722,0.3624829,1.1400402\Quadru pole=-2.4607037,-6.8376872,9.2983909,0.4351673,6.4949026,3.5900577\PG= C01 [X(C9H11N1O2)]\\@ The archive entry for this job was punched. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 4 hours 1 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 20 minutes 11.8 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:04:54 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.chk" ------------------------------------------ C9H11O2N UW-Bootcamp ethyl 4-aminobenzoate ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0177578061,-0.0058257148,-0.0657389466 O,0,0.0738474835,0.0117183114,1.3759066136 C,0,1.3265660893,0.0054794079,1.8895907724 C,0,1.3374028101,0.0231534445,3.3691812628 C,0,2.5713912872,0.0169473696,4.0272508861 C,0,2.6416401,0.0345176781,5.4070802129 C,0,1.4701082676,0.0607679841,6.1790837397 C,0,0.231856635,0.0654601623,5.5203542282 C,0,0.1695729058,0.0474389014,4.1384721834 H,0,-0.7929032204,0.0534123243,3.6452324197 H,0,-0.6830419223,0.0801411976,6.102756008 N,0,1.5350277243,0.0250839042,7.5647232765 H,0,0.7213255784,0.3560787475,8.0604745772 H,0,2.4011558264,0.332393179,7.9805148559 H,0,3.6072412372,0.0251964801,5.9009799359 H,0,3.4751532154,-0.000813956,3.4317396061 O,0,2.3194686379,-0.0126839812,1.1949002671 C,0,-1.4857952695,0.0046729089,-0.433486958 H,0,-1.5923406411,-0.0083738922,-1.5206146583 H,0,-1.9980156279,-0.8705553208,-0.0294309074 H,0,-1.9796450815,0.9005785483,-0.0524945608 H,0,0.5091425882,0.8647332329,-0.460284917 H,0,0.4907269261,-0.8970986741,-0.4375322968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4447 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5134 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.354 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4797 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.2119 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3987 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3817 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4033 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0846 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4026 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.3876 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3834 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0815 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0087 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0087 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0924 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0916 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 107.6923 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 108.6901 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 108.6823 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 112.0192 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 112.0129 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.6568 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.9262 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.7106 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 122.725 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 124.5644 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 118.4841 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.9606 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.5553 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.978 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 118.548 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 120.474 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.4764 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.9929 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 119.5306 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 118.6025 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 120.652 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 120.689 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.5869 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 119.5078 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 119.905 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.8007 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.4929 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 119.7064 calculate D2E/DX2 analytically ! ! A29 A(7,12,13) 116.398 calculate D2E/DX2 analytically ! ! A30 A(7,12,14) 116.3562 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 112.9613 calculate D2E/DX2 analytically ! ! A32 A(1,18,19) 109.6539 calculate D2E/DX2 analytically ! ! A33 A(1,18,20) 111.0786 calculate D2E/DX2 analytically ! ! A34 A(1,18,21) 111.0823 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 108.2407 calculate D2E/DX2 analytically ! ! A36 A(19,18,21) 108.24 calculate D2E/DX2 analytically ! ! A37 A(20,18,21) 108.4542 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.9927 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,3) -58.4354 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 58.4622 calculate D2E/DX2 analytically ! ! D4 D(2,1,18,19) -179.9886 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,20) -60.3937 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,21) 60.4151 calculate D2E/DX2 analytically ! ! D7 D(22,1,18,19) 60.5505 calculate D2E/DX2 analytically ! ! D8 D(22,1,18,20) -179.8546 calculate D2E/DX2 analytically ! ! D9 D(22,1,18,21) -59.0458 calculate D2E/DX2 analytically ! ! D10 D(23,1,18,19) -60.541 calculate D2E/DX2 analytically ! ! D11 D(23,1,18,20) 59.0539 calculate D2E/DX2 analytically ! ! D12 D(23,1,18,21) 179.8627 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.9503 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,17) 0.051 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 179.912 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) -0.1694 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,5) -0.0893 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,9) 179.8293 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 179.9141 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,16) -0.0154 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,6) -0.0082 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,16) -179.9376 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,8) -179.8946 calculate D2E/DX2 analytically ! ! D24 D(3,4,9,10) 0.0286 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,8) 0.0239 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,10) 179.9472 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.0809 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,15) 179.7448 calculate D2E/DX2 analytically ! ! D29 D(16,5,6,7) 179.8472 calculate D2E/DX2 analytically ! ! D30 D(16,5,6,15) -0.327 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.1515 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,12) 177.4364 calculate D2E/DX2 analytically ! ! D33 D(15,6,7,8) -179.6751 calculate D2E/DX2 analytically ! ! D34 D(15,6,7,12) -2.3902 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) -0.136 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,11) 179.6663 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,9) -177.4198 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,11) 2.3825 calculate D2E/DX2 analytically ! ! D39 D(6,7,12,13) 159.8339 calculate D2E/DX2 analytically ! ! D40 D(6,7,12,14) 22.7823 calculate D2E/DX2 analytically ! ! D41 D(8,7,12,13) -22.9382 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,14) -159.9898 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,4) 0.0494 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,10) -179.8736 calculate D2E/DX2 analytically ! ! D45 D(11,8,9,4) -179.7521 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) 0.3249 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017758 -0.005826 -0.065739 2 8 0 0.073847 0.011718 1.375907 3 6 0 1.326566 0.005479 1.889591 4 6 0 1.337403 0.023153 3.369181 5 6 0 2.571391 0.016947 4.027251 6 6 0 2.641640 0.034518 5.407080 7 6 0 1.470108 0.060768 6.179084 8 6 0 0.231857 0.065460 5.520354 9 6 0 0.169573 0.047439 4.138472 10 1 0 -0.792903 0.053412 3.645232 11 1 0 -0.683042 0.080141 6.102756 12 7 0 1.535028 0.025084 7.564723 13 1 0 0.721326 0.356079 8.060475 14 1 0 2.401156 0.332393 7.980515 15 1 0 3.607241 0.025196 5.900980 16 1 0 3.475153 -0.000814 3.431740 17 8 0 2.319469 -0.012684 1.194900 18 6 0 -1.485795 0.004673 -0.433487 19 1 0 -1.592341 -0.008374 -1.520615 20 1 0 -1.998016 -0.870555 -0.029431 21 1 0 -1.979645 0.900579 -0.052495 22 1 0 0.509143 0.864733 -0.460285 23 1 0 0.490727 -0.897099 -0.437532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444660 0.000000 3 C 2.372899 1.353962 0.000000 4 C 3.692692 2.360052 1.479736 0.000000 5 C 4.843220 3.642441 2.473724 1.398507 0.000000 6 C 6.084881 4.779586 3.755395 2.419545 1.381728 7 C 6.419968 5.002246 4.292250 2.813286 2.417670 8 C 5.592122 4.147807 3.792681 2.419001 2.775812 9 C 4.208720 2.764454 2.529399 1.398651 2.404586 10 H 3.791526 2.429575 2.752585 2.148330 3.386111 11 H 6.204863 4.787553 4.668497 3.399688 3.860447 12 N 7.786915 6.358984 5.678994 4.200194 3.686167 13 H 8.167776 6.724676 6.210398 4.743271 4.450241 14 H 8.408789 7.009996 6.193623 4.742531 3.969481 15 H 6.981641 5.741197 4.614446 3.400320 2.141008 16 H 4.942955 3.974354 2.644747 2.138800 1.082467 17 O 2.655539 2.253036 1.211932 2.386050 2.843687 18 C 1.513434 2.388816 3.647748 4.736146 6.029850 19 H 2.143824 3.341620 4.488843 5.700394 6.936578 20 H 2.161133 2.654430 3.937375 4.845028 6.174448 21 H 2.161191 2.654663 3.937503 4.845673 6.175521 22 H 1.091404 2.070921 2.632188 4.007379 5.010947 23 H 1.091400 2.070820 2.632257 4.006843 5.009884 6 7 8 9 10 6 C 0.000000 7 C 1.403270 0.000000 8 C 2.412643 1.402574 0.000000 9 C 2.778606 2.419848 1.383402 0.000000 10 H 3.860123 3.397304 2.136904 1.081518 0.000000 11 H 3.396992 2.154590 1.084641 2.141596 2.460123 12 N 2.424892 1.387618 2.424733 3.688382 4.558780 13 H 3.291126 2.046342 2.603123 3.972630 4.677484 14 H 2.601755 2.045919 3.290821 4.452241 5.392079 15 H 1.084624 2.155445 3.397016 3.863223 4.944741 16 H 2.144286 3.401749 3.858196 3.380630 4.273737 17 O 4.224746 5.056569 4.803518 3.645584 3.961736 18 C 7.151842 7.243383 6.196955 4.862600 4.137442 19 H 8.119199 8.286660 7.273815 5.927286 5.227704 20 H 7.204250 7.172231 6.053806 4.786708 3.976074 21 H 7.205088 7.172074 6.053495 4.786563 3.974825 22 H 6.297839 6.756555 6.040180 4.683145 4.382789 23 H 6.297129 6.756945 6.040691 4.683493 4.384079 11 12 13 14 15 11 H 0.000000 12 N 2.657106 0.000000 13 H 2.425088 1.008681 0.000000 14 H 3.619653 1.008712 1.681899 0.000000 15 H 4.295377 2.657463 3.619587 2.423526 0.000000 16 H 4.942820 4.565776 5.397789 4.685707 2.472908 17 O 5.754193 6.418054 7.058765 6.794874 4.879240 18 C 6.585786 8.549687 8.783066 9.274223 8.128033 19 H 7.677919 9.608586 9.863222 10.311915 9.061835 20 H 6.343240 8.423523 8.622414 9.217322 8.209205 21 H 6.343611 8.434538 8.568080 9.167524 8.211178 22 H 6.716427 8.133770 8.538565 8.666614 7.125218 23 H 6.716257 8.122628 8.593006 8.719226 7.123203 16 17 18 19 20 16 H 0.000000 17 O 2.517776 0.000000 18 C 6.288960 4.139080 0.000000 19 H 7.085574 4.761963 1.092414 0.000000 20 H 6.533891 4.568982 1.091630 1.769621 0.000000 21 H 6.535076 4.568634 1.091645 1.769626 1.771379 22 H 4.969331 2.605145 2.172602 2.510547 3.079400 23 H 4.968037 2.606016 2.172521 2.510392 2.522120 21 22 23 21 H 0.000000 22 H 2.522230 0.000000 23 H 3.079389 1.762075 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.457576 0.016751 0.003118 2 8 0 -2.049270 -0.305288 0.000333 3 6 0 -1.200746 0.749804 0.001763 4 6 0 0.220976 0.339553 -0.002445 5 6 0 1.202596 1.335667 -0.003359 6 6 0 2.545568 1.010716 -0.005459 7 6 0 2.952901 -0.332133 -0.005015 8 6 0 1.969420 -1.332123 -0.005657 9 6 0 0.626740 -0.998946 -0.003879 10 1 0 -0.119675 -1.781598 -0.002332 11 1 0 2.267819 -2.374898 -0.010823 12 7 0 4.299353 -0.662995 -0.060512 13 1 0 4.546864 -1.589182 0.253102 14 1 0 4.947510 0.044300 0.251140 15 1 0 3.293468 1.796230 -0.010326 16 1 0 0.888430 2.371539 -0.001213 17 8 0 -1.584655 1.899315 0.006071 18 6 0 -4.227361 -1.286287 0.001145 19 1 0 -5.299997 -1.079362 0.002971 20 1 0 -3.995063 -1.878171 -0.886191 21 1 0 -3.992842 -1.882248 0.885182 22 1 0 -3.676634 0.620081 0.885824 23 1 0 -3.679065 0.624055 -0.876245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045568 0.4408134 0.3788835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0264019999 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/672871/Gau-19313.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) = -554.980892998 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 390 NBasis= 390 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 390 NOA= 44 NOB= 44 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.18324172D+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. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.11D-14 1.39D-09 XBig12= 2.23D+02 1.14D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.11D-14 1.39D-09 XBig12= 5.62D+01 1.41D+00. 69 vectors produced by pass 2 Test12= 2.11D-14 1.39D-09 XBig12= 7.37D-01 1.16D-01. 69 vectors produced by pass 3 Test12= 2.11D-14 1.39D-09 XBig12= 2.99D-03 6.56D-03. 69 vectors produced by pass 4 Test12= 2.11D-14 1.39D-09 XBig12= 6.90D-06 2.83D-04. 62 vectors produced by pass 5 Test12= 2.11D-14 1.39D-09 XBig12= 1.24D-08 9.37D-06. 21 vectors produced by pass 6 Test12= 2.11D-14 1.39D-09 XBig12= 2.14D-11 3.66D-07. 3 vectors produced by pass 7 Test12= 2.11D-14 1.39D-09 XBig12= 2.63D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 72 vectors. Isotropic polarizability for W= 0.000000 129.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15973 -19.09856 -14.33722 -10.29176 -10.22950 Alpha occ. eigenvalues -- -10.22413 -10.18306 -10.18058 -10.17848 -10.17686 Alpha occ. eigenvalues -- -10.17633 -10.16745 -1.09851 -1.01049 -0.93971 Alpha occ. eigenvalues -- -0.85589 -0.78220 -0.75829 -0.74739 -0.66109 Alpha occ. eigenvalues -- -0.62861 -0.61455 -0.56927 -0.54383 -0.53008 Alpha occ. eigenvalues -- -0.51384 -0.49183 -0.46809 -0.45205 -0.43991 Alpha occ. eigenvalues -- -0.43128 -0.42661 -0.41611 -0.40091 -0.39660 Alpha occ. eigenvalues -- -0.38192 -0.36500 -0.35756 -0.34673 -0.32306 Alpha occ. eigenvalues -- -0.30142 -0.27414 -0.26501 -0.22369 Alpha virt. eigenvalues -- -0.04111 -0.01983 -0.00930 0.00735 0.01717 Alpha virt. eigenvalues -- 0.02336 0.03378 0.03772 0.04542 0.04854 Alpha virt. eigenvalues -- 0.05251 0.06440 0.06875 0.07203 0.07847 Alpha virt. eigenvalues -- 0.08285 0.08458 0.08885 0.09852 0.10541 Alpha virt. eigenvalues -- 0.11163 0.11909 0.13258 0.13661 0.13991 Alpha virt. eigenvalues -- 0.14258 0.14704 0.14909 0.15657 0.16168 Alpha virt. eigenvalues -- 0.16617 0.16871 0.17128 0.18352 0.18873 Alpha virt. eigenvalues -- 0.19352 0.19657 0.19784 0.20415 0.20624 Alpha virt. eigenvalues -- 0.21081 0.21284 0.21902 0.22207 0.22648 Alpha virt. eigenvalues -- 0.22977 0.23226 0.24445 0.24536 0.24788 Alpha virt. eigenvalues -- 0.25563 0.26618 0.27279 0.27510 0.28200 Alpha virt. eigenvalues -- 0.28649 0.28967 0.29624 0.30210 0.31162 Alpha virt. eigenvalues -- 0.31805 0.32033 0.32593 0.33218 0.34995 Alpha virt. eigenvalues -- 0.36211 0.37672 0.37884 0.39485 0.39979 Alpha virt. eigenvalues -- 0.41019 0.45027 0.45868 0.47241 0.47755 Alpha virt. eigenvalues -- 0.48742 0.50324 0.50549 0.51028 0.52028 Alpha virt. eigenvalues -- 0.52209 0.52969 0.53192 0.53956 0.54227 Alpha virt. eigenvalues -- 0.55753 0.57082 0.58544 0.58828 0.59049 Alpha virt. eigenvalues -- 0.60654 0.61286 0.61673 0.62199 0.62410 Alpha virt. eigenvalues -- 0.63750 0.64547 0.65443 0.66145 0.66899 Alpha virt. eigenvalues -- 0.67481 0.67877 0.68484 0.69268 0.71001 Alpha virt. eigenvalues -- 0.71648 0.72586 0.72770 0.73424 0.75102 Alpha virt. eigenvalues -- 0.75371 0.76348 0.76920 0.78084 0.79818 Alpha virt. eigenvalues -- 0.80713 0.81853 0.82119 0.82912 0.83769 Alpha virt. eigenvalues -- 0.83903 0.84478 0.85750 0.86499 0.87031 Alpha virt. eigenvalues -- 0.87992 0.90796 0.91141 0.93414 0.94148 Alpha virt. eigenvalues -- 0.94839 0.97950 0.99960 1.01829 1.02251 Alpha virt. eigenvalues -- 1.04641 1.05099 1.09012 1.11281 1.12753 Alpha virt. eigenvalues -- 1.13549 1.14033 1.15148 1.15942 1.17245 Alpha virt. eigenvalues -- 1.18024 1.19309 1.20254 1.21978 1.22964 Alpha virt. eigenvalues -- 1.23741 1.24904 1.25514 1.26827 1.28091 Alpha virt. eigenvalues -- 1.29693 1.31874 1.33369 1.33478 1.34337 Alpha virt. eigenvalues -- 1.34697 1.37478 1.38952 1.39453 1.43273 Alpha virt. eigenvalues -- 1.44489 1.45388 1.46860 1.48234 1.49699 Alpha virt. eigenvalues -- 1.51142 1.52788 1.55451 1.56017 1.59730 Alpha virt. eigenvalues -- 1.61783 1.63162 1.65658 1.67005 1.71594 Alpha virt. eigenvalues -- 1.72080 1.72496 1.73959 1.75712 1.77271 Alpha virt. eigenvalues -- 1.78153 1.79561 1.80432 1.81257 1.84588 Alpha virt. eigenvalues -- 1.86132 1.88071 1.91822 1.92553 1.96212 Alpha virt. eigenvalues -- 1.98837 2.00487 2.02924 2.08604 2.11864 Alpha virt. eigenvalues -- 2.12859 2.14043 2.16420 2.19545 2.21705 Alpha virt. eigenvalues -- 2.22122 2.24660 2.27616 2.30130 2.31062 Alpha virt. eigenvalues -- 2.31987 2.36766 2.39084 2.39198 2.46440 Alpha virt. eigenvalues -- 2.49437 2.49533 2.53377 2.55511 2.57199 Alpha virt. eigenvalues -- 2.58813 2.59706 2.64394 2.64863 2.66759 Alpha virt. eigenvalues -- 2.68539 2.69941 2.73176 2.73819 2.76418 Alpha virt. eigenvalues -- 2.77105 2.78534 2.78847 2.79921 2.81769 Alpha virt. eigenvalues -- 2.82231 2.83317 2.85223 2.89384 2.91398 Alpha virt. eigenvalues -- 2.94408 2.95014 3.05732 3.06519 3.10844 Alpha virt. eigenvalues -- 3.11420 3.11933 3.13832 3.14200 3.17293 Alpha virt. eigenvalues -- 3.19922 3.22302 3.23238 3.24279 3.30590 Alpha virt. eigenvalues -- 3.30896 3.31496 3.33865 3.35968 3.36429 Alpha virt. eigenvalues -- 3.37601 3.38062 3.40514 3.40832 3.42462 Alpha virt. eigenvalues -- 3.42577 3.44337 3.45567 3.46579 3.47519 Alpha virt. eigenvalues -- 3.51835 3.53682 3.55353 3.55942 3.57536 Alpha virt. eigenvalues -- 3.58561 3.59565 3.60210 3.62460 3.64605 Alpha virt. eigenvalues -- 3.64940 3.65189 3.67820 3.71411 3.74178 Alpha virt. eigenvalues -- 3.78788 3.79277 3.79938 3.82790 3.87758 Alpha virt. eigenvalues -- 3.91816 3.92707 3.94677 3.97235 3.97735 Alpha virt. eigenvalues -- 4.03445 4.04279 4.08294 4.11360 4.16600 Alpha virt. eigenvalues -- 4.20350 4.20810 4.23038 4.23743 4.36233 Alpha virt. eigenvalues -- 4.50816 4.54075 4.66165 4.80637 4.82953 Alpha virt. eigenvalues -- 4.86400 4.97535 5.01342 5.02003 5.05165 Alpha virt. eigenvalues -- 5.08668 5.11755 5.29970 5.34749 5.38126 Alpha virt. eigenvalues -- 5.40737 5.47024 5.87569 6.14378 6.78799 Alpha virt. eigenvalues -- 6.92301 6.95386 7.02451 7.07727 7.13212 Alpha virt. eigenvalues -- 7.24956 7.30098 7.48981 7.54894 23.71199 Alpha virt. eigenvalues -- 23.92852 23.97824 24.03503 24.05099 24.05985 Alpha virt. eigenvalues -- 24.17087 24.18209 24.24673 35.70276 50.03012 Alpha virt. eigenvalues -- 50.08705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219023 0.211792 0.044968 -0.354308 -0.025398 -0.005264 2 O 0.211792 8.538861 0.183818 -0.343751 -0.117043 -0.029975 3 C 0.044968 0.183818 8.769880 -3.913984 0.119181 0.335892 4 C -0.354308 -0.343751 -3.913984 10.495892 -0.416447 0.174808 5 C -0.025398 -0.117043 0.119181 -0.416447 8.631688 -2.010815 6 C -0.005264 -0.029975 0.335892 0.174808 -2.010815 7.770057 7 C -0.002297 0.015898 -0.329331 -0.470474 0.817673 -0.384205 8 C -0.011291 0.094994 0.610693 -0.198954 -1.447508 1.166248 9 C 0.043719 0.177520 -0.483781 -0.043204 0.584552 -1.238141 10 H -0.000245 0.002476 -0.029244 -0.058823 0.009896 -0.003770 11 H 0.000258 0.000272 0.005230 0.035750 0.000226 -0.023538 12 N 0.000088 -0.000044 0.029386 0.013780 -0.008176 -0.063388 13 H 0.000005 0.000002 0.000747 0.001617 -0.001923 0.031890 14 H -0.000002 -0.000001 -0.000705 0.000841 0.002456 -0.028125 15 H 0.000027 0.000046 0.001856 0.046352 0.015849 0.451680 16 H 0.002299 0.000807 0.026909 -0.122089 0.485375 -0.108798 17 O -0.068963 -0.102804 0.361109 0.005601 -0.076992 0.027061 18 C 0.057505 -0.077143 0.139908 -0.113339 0.017361 -0.000741 19 H -0.051075 0.011404 0.005894 0.002976 0.000254 0.000039 20 H -0.035558 -0.000453 -0.007849 0.005375 0.000226 -0.000161 21 H -0.035104 -0.000454 -0.008872 0.006610 0.000184 -0.000177 22 H 0.429735 -0.041415 -0.019712 0.026590 -0.000427 -0.001226 23 H 0.430114 -0.041346 -0.025287 0.033565 -0.001063 -0.001468 7 8 9 10 11 12 1 C -0.002297 -0.011291 0.043719 -0.000245 0.000258 0.000088 2 O 0.015898 0.094994 0.177520 0.002476 0.000272 -0.000044 3 C -0.329331 0.610693 -0.483781 -0.029244 0.005230 0.029386 4 C -0.470474 -0.198954 -0.043204 -0.058823 0.035750 0.013780 5 C 0.817673 -1.447508 0.584552 0.009896 0.000226 -0.008176 6 C -0.384205 1.166248 -1.238141 -0.003770 -0.023538 -0.063388 7 C 5.848705 -0.495156 0.807142 0.041335 -0.139421 0.157076 8 C -0.495156 9.790361 -3.723373 -0.067120 0.417955 -0.044867 9 C 0.807142 -3.723373 9.936580 0.445798 0.041299 -0.006217 10 H 0.041335 -0.067120 0.445798 0.555837 -0.006732 -0.001003 11 H -0.139421 0.417955 0.041299 -0.006732 0.596554 -0.006803 12 N 0.157076 -0.044867 -0.006217 -0.001003 -0.006803 6.693289 13 H -0.022677 -0.032889 0.005301 -0.000044 0.006995 0.365029 14 H -0.020643 0.034708 -0.006040 0.000035 -0.000136 0.364495 15 H -0.152993 -0.017025 -0.007271 0.000087 -0.000360 -0.006869 16 H 0.047601 -0.015522 0.022046 -0.000411 0.000093 -0.000889 17 O -0.001691 0.031087 0.009229 -0.000046 0.000002 -0.000076 18 C 0.002218 0.005025 0.017244 0.000294 -0.000036 0.000014 19 H -0.000033 0.000136 -0.001643 -0.000012 -0.000000 0.000000 20 H 0.000102 -0.001072 -0.001611 0.000051 0.000000 0.000000 21 H 0.000146 -0.001226 -0.001404 0.000047 0.000000 -0.000000 22 H 0.000267 -0.001639 -0.003114 -0.000040 0.000000 0.000000 23 H 0.000442 -0.002292 -0.002540 -0.000047 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000005 -0.000002 0.000027 0.002299 -0.068963 0.057505 2 O 0.000002 -0.000001 0.000046 0.000807 -0.102804 -0.077143 3 C 0.000747 -0.000705 0.001856 0.026909 0.361109 0.139908 4 C 0.001617 0.000841 0.046352 -0.122089 0.005601 -0.113339 5 C -0.001923 0.002456 0.015849 0.485375 -0.076992 0.017361 6 C 0.031890 -0.028125 0.451680 -0.108798 0.027061 -0.000741 7 C -0.022677 -0.020643 -0.152993 0.047601 -0.001691 0.002218 8 C -0.032889 0.034708 -0.017025 -0.015522 0.031087 0.005025 9 C 0.005301 -0.006040 -0.007271 0.022046 0.009229 0.017244 10 H -0.000044 0.000035 0.000087 -0.000411 -0.000046 0.000294 11 H 0.006995 -0.000136 -0.000360 0.000093 0.000002 -0.000036 12 N 0.365029 0.364495 -0.006869 -0.000889 -0.000076 0.000014 13 H 0.457774 -0.035500 -0.000128 0.000031 -0.000000 -0.000000 14 H -0.035500 0.457572 0.007024 -0.000041 0.000002 0.000000 15 H -0.000128 0.007024 0.593314 -0.005967 0.000051 0.000004 16 H 0.000031 -0.000041 -0.005967 0.540599 0.008169 -0.000205 17 O -0.000000 0.000002 0.000051 0.008169 8.286264 0.006665 18 C -0.000000 0.000000 0.000004 -0.000205 0.006665 5.283755 19 H -0.000000 -0.000000 -0.000000 -0.000000 0.000527 0.409866 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000212 0.420054 21 H 0.000000 -0.000000 0.000000 0.000000 -0.000210 0.419191 22 H -0.000000 0.000000 0.000000 0.000007 -0.001718 -0.038336 23 H 0.000000 -0.000000 0.000000 0.000007 -0.001717 -0.039266 19 20 21 22 23 1 C -0.051075 -0.035558 -0.035104 0.429735 0.430114 2 O 0.011404 -0.000453 -0.000454 -0.041415 -0.041346 3 C 0.005894 -0.007849 -0.008872 -0.019712 -0.025287 4 C 0.002976 0.005375 0.006610 0.026590 0.033565 5 C 0.000254 0.000226 0.000184 -0.000427 -0.001063 6 C 0.000039 -0.000161 -0.000177 -0.001226 -0.001468 7 C -0.000033 0.000102 0.000146 0.000267 0.000442 8 C 0.000136 -0.001072 -0.001226 -0.001639 -0.002292 9 C -0.001643 -0.001611 -0.001404 -0.003114 -0.002540 10 H -0.000012 0.000051 0.000047 -0.000040 -0.000047 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 -0.000000 0.000000 -0.000001 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 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 0.000007 0.000007 17 O 0.000527 -0.000212 -0.000210 -0.001718 -0.001717 18 C 0.409866 0.420054 0.419191 -0.038336 -0.039266 19 H 0.556028 -0.027254 -0.027318 -0.003420 -0.003423 20 H -0.027254 0.558806 -0.033886 0.006933 -0.007609 21 H -0.027318 -0.033886 0.559497 -0.007637 0.006941 22 H -0.003420 0.006933 -0.007637 0.568412 -0.043035 23 H -0.003423 -0.007609 0.006941 -0.043035 0.568018 Mulliken charges: 1 1 C 0.149971 2 O -0.483461 3 C 0.183295 4 C 1.185615 5 C -0.579129 6 C -0.057884 7 C 0.280316 8 C -0.091272 9 C -0.572090 10 H 0.111682 11 H 0.072393 12 N -0.484823 13 H 0.223772 14 H 0.224058 15 H 0.074323 16 H 0.119978 17 O -0.481336 18 C -0.510038 19 H 0.127053 20 H 0.124118 21 H 0.123674 22 H 0.129777 23 H 0.130007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409755 2 O -0.483461 3 C 0.183295 4 C 1.185615 5 C -0.459151 6 C 0.016438 7 C 0.280316 8 C -0.018879 9 C -0.460408 12 N -0.036993 17 O -0.481336 18 C -0.135192 APT charges: 1 1 C 0.598515 2 O -1.007034 3 C 1.504186 4 C -0.476051 5 C 0.162538 6 C -0.239859 7 C 0.676889 8 C -0.248142 9 C 0.158605 10 H 0.067687 11 H 0.021674 12 N -0.779244 13 H 0.192221 14 H 0.193559 15 H 0.022131 16 H 0.077852 17 O -0.844250 18 C 0.036860 19 H -0.014157 20 H -0.004217 21 H -0.004516 22 H -0.047744 23 H -0.047501 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.503270 2 O -1.007034 3 C 1.504186 4 C -0.476051 5 C 0.240389 6 C -0.217728 7 C 0.676889 8 C -0.226468 9 C 0.226292 12 N -0.393464 17 O -0.844250 18 C 0.013969 Electronic spatial extent (au): = 2854.7838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2906 Y= -2.5150 Z= 0.8567 Tot= 3.5080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0257 YY= -71.8841 ZZ= -74.4405 XY= 2.9311 XZ= 4.5704 YZ= -0.8038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0911 YY= -6.7673 ZZ= -9.3237 XY= 2.9311 XZ= 4.5704 YZ= -0.8038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4907 YYY= -16.2635 ZZZ= 0.6206 XYY= 24.7168 XXY= -12.5688 XXZ= 23.0514 XZZ= -15.1764 YZZ= 2.0142 YYZ= 1.1021 XYZ= -3.7215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2554.6976 YYYY= -589.6058 ZZZZ= -96.5100 XXXY= -29.5655 XXXZ= 116.2394 YYYX= -6.5636 YYYZ= -2.3202 ZZZX= 3.5118 ZZZY= -0.5908 XXYY= -583.3606 XXZZ= -568.4603 YYZZ= -119.5426 XXYZ= -17.9437 YYXZ= 6.1968 ZZXY= -2.1504 N-N= 6.630264019999D+02 E-N=-2.621036142914D+03 KE= 5.527482243992D+02 Exact polarizability: 188.432 -6.658 124.542 -0.235 0.080 75.898 Approx polarizability: 256.248 -17.551 208.737 -1.270 0.400 117.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0005 0.0010 1.9257 2.0529 7.1165 Low frequencies --- 41.7355 77.3901 85.3237 Diagonal vibrational polarizability: 61.4370678 17.9823662 40.3348635 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 -- 41.6903 77.3897 85.3228 Red. masses -- 3.0192 2.4952 5.7428 Frc consts -- 0.0031 0.0088 0.0246 IR Inten -- 0.6810 2.8303 0.1988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 0.00 -0.00 0.24 -0.00 0.00 0.03 2 8 -0.00 0.00 -0.06 -0.00 -0.00 0.07 -0.00 0.00 -0.30 3 6 -0.00 0.00 -0.07 -0.00 -0.00 -0.06 -0.00 -0.00 -0.03 4 6 -0.00 0.00 -0.05 -0.00 0.00 -0.09 -0.00 -0.00 -0.14 5 6 0.00 -0.00 0.11 -0.00 -0.00 -0.04 -0.00 -0.00 -0.21 6 6 0.00 -0.00 0.15 -0.00 -0.00 0.02 -0.00 0.00 -0.14 7 6 -0.00 -0.00 0.03 -0.00 -0.00 0.02 0.00 0.00 0.03 8 6 -0.00 -0.00 -0.15 -0.00 0.00 -0.07 0.00 0.00 0.04 9 6 -0.00 0.00 -0.18 -0.00 0.00 -0.11 0.00 -0.00 -0.05 10 1 -0.00 0.00 -0.30 -0.00 0.00 -0.16 0.00 -0.00 -0.02 11 1 -0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 -0.00 0.15 12 7 0.00 0.01 0.08 0.00 0.00 0.12 0.01 -0.00 0.21 13 1 -0.02 -0.03 -0.01 -0.02 -0.00 0.13 -0.03 0.03 0.33 14 1 -0.02 -0.03 0.20 -0.02 -0.00 0.19 -0.03 0.03 0.21 15 1 0.00 -0.00 0.29 0.00 -0.00 0.08 -0.00 0.00 -0.18 16 1 0.00 -0.00 0.20 -0.00 -0.00 -0.03 -0.00 -0.00 -0.28 17 8 -0.00 0.00 -0.08 -0.00 0.00 -0.11 0.00 -0.00 0.33 18 6 0.00 -0.00 0.25 -0.00 0.00 -0.06 -0.00 0.00 0.11 19 1 0.00 -0.00 0.26 -0.00 0.00 0.10 -0.00 0.00 0.39 20 1 -0.04 -0.18 0.36 -0.08 0.26 -0.26 -0.22 0.06 0.01 21 1 0.04 0.18 0.36 0.08 -0.26 -0.26 0.21 -0.06 0.01 22 1 0.05 0.17 -0.16 0.06 -0.24 0.42 0.20 -0.06 0.12 23 1 -0.05 -0.17 -0.16 -0.06 0.24 0.42 -0.20 0.06 0.12 4 5 6 A A A Frequencies -- 101.8383 143.5664 246.9085 Red. masses -- 3.8830 2.9530 4.4025 Frc consts -- 0.0237 0.0359 0.1581 IR Inten -- 2.0247 0.7209 3.7066 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 -0.00 0.00 -0.08 -0.11 0.09 -0.00 2 8 0.05 0.08 -0.00 0.00 -0.00 0.22 -0.10 0.16 0.00 3 6 -0.01 0.13 -0.00 -0.00 0.00 0.09 0.01 0.03 0.00 4 6 -0.01 0.12 -0.00 -0.00 0.00 -0.05 -0.05 -0.16 0.00 5 6 0.05 0.06 -0.00 -0.00 0.00 -0.11 -0.10 -0.12 0.00 6 6 0.03 -0.03 -0.00 -0.00 -0.00 -0.11 -0.10 -0.05 0.00 7 6 -0.06 -0.06 0.00 -0.00 0.00 -0.03 -0.03 -0.02 -0.00 8 6 -0.12 0.01 0.00 -0.00 0.00 -0.11 0.03 -0.08 -0.00 9 6 -0.09 0.10 0.00 -0.00 0.00 -0.11 -0.01 -0.15 -0.00 10 1 -0.14 0.15 0.00 -0.00 0.00 -0.12 0.03 -0.19 -0.00 11 1 -0.19 -0.01 0.00 0.00 0.00 -0.12 0.09 -0.06 -0.00 12 7 -0.08 -0.16 0.00 0.01 -0.00 0.16 0.01 0.17 -0.00 13 1 -0.16 -0.18 0.00 -0.04 0.01 0.24 0.17 0.22 0.04 14 1 -0.02 -0.21 0.00 -0.04 0.01 0.24 -0.10 0.29 -0.03 15 1 0.08 -0.08 -0.00 0.00 -0.00 -0.11 -0.14 -0.01 0.00 16 1 0.12 0.08 -0.00 -0.00 0.00 -0.12 -0.17 -0.15 0.00 17 8 -0.05 0.12 0.00 0.00 0.00 0.09 0.22 0.11 -0.00 18 6 0.23 -0.22 -0.00 0.00 -0.00 -0.04 0.16 -0.08 -0.00 19 1 0.20 -0.41 0.00 -0.00 -0.00 -0.44 0.10 -0.37 0.01 20 1 0.34 -0.18 -0.00 0.29 -0.19 0.16 0.33 -0.01 0.00 21 1 0.34 -0.18 -0.00 -0.29 0.19 0.16 0.34 -0.02 -0.01 22 1 -0.06 -0.13 0.00 -0.18 0.14 -0.22 -0.18 0.05 0.01 23 1 -0.07 -0.13 -0.00 0.17 -0.14 -0.22 -0.18 0.05 -0.01 7 8 9 A A A Frequencies -- 254.6555 300.6624 308.9162 Red. masses -- 1.2893 4.1623 5.3594 Frc consts -- 0.0493 0.2217 0.3013 IR Inten -- 0.2347 7.5742 5.5388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -0.01 -0.00 0.06 0.28 0.07 0.00 2 8 0.00 -0.00 0.06 -0.01 0.00 -0.16 0.19 -0.10 -0.01 3 6 -0.00 -0.00 0.04 -0.00 0.00 0.05 0.10 -0.07 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.30 -0.01 -0.04 0.02 5 6 0.00 0.00 0.01 0.00 -0.00 0.12 -0.11 0.02 0.01 6 6 0.00 0.00 -0.05 0.01 -0.00 -0.19 -0.14 0.03 -0.01 7 6 0.00 0.00 -0.03 0.01 -0.00 -0.15 -0.19 0.02 -0.01 8 6 -0.00 0.00 -0.05 0.01 0.00 -0.19 -0.13 -0.04 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.12 -0.10 -0.06 0.01 10 1 0.00 0.00 0.01 0.01 0.00 0.15 -0.14 -0.01 0.00 11 1 -0.00 0.00 -0.08 0.00 0.00 -0.31 -0.07 -0.02 -0.03 12 7 0.00 -0.00 0.04 0.02 -0.01 0.13 -0.20 0.08 0.01 13 1 -0.02 0.00 0.07 -0.07 0.02 0.28 -0.14 0.11 0.05 14 1 -0.02 0.00 0.07 -0.07 0.00 0.31 -0.23 0.14 -0.06 15 1 0.00 -0.00 -0.07 0.00 -0.00 -0.31 -0.10 -0.00 -0.01 16 1 0.00 0.00 0.01 0.01 0.00 0.12 -0.19 -0.01 0.01 17 8 -0.00 -0.00 -0.02 -0.00 0.00 -0.09 0.03 -0.09 -0.01 18 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.20 0.15 0.00 19 1 0.00 -0.00 0.58 -0.01 -0.01 -0.27 0.21 0.21 -0.01 20 1 -0.44 0.16 -0.23 0.21 -0.07 0.11 0.18 0.14 0.01 21 1 0.44 -0.16 -0.23 -0.22 0.06 0.12 0.16 0.14 0.00 22 1 -0.06 0.08 -0.16 0.11 -0.11 0.17 0.35 0.09 0.00 23 1 0.06 -0.08 -0.16 -0.14 0.10 0.17 0.34 0.10 0.01 10 11 12 A A A Frequencies -- 334.9082 379.1117 392.2063 Red. masses -- 1.0395 4.9581 3.0274 Frc consts -- 0.0687 0.4199 0.2744 IR Inten -- 16.1952 5.9073 1.2839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.16 -0.00 0.05 -0.13 -0.00 2 8 0.00 0.00 -0.00 0.03 -0.01 -0.00 0.08 0.01 -0.00 3 6 -0.00 0.01 -0.00 0.10 -0.02 0.00 0.04 0.08 0.00 4 6 0.00 0.01 0.00 0.04 -0.02 0.00 0.02 0.06 0.00 5 6 0.01 0.00 0.01 -0.04 0.06 0.00 0.06 0.01 -0.00 6 6 0.01 -0.02 0.02 -0.02 0.15 0.00 0.00 -0.12 -0.00 7 6 0.00 -0.02 -0.00 -0.07 0.13 -0.00 -0.05 -0.13 0.00 8 6 -0.00 -0.01 -0.02 -0.02 0.09 -0.00 -0.08 -0.11 0.00 9 6 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.06 0.04 0.00 10 1 -0.01 0.01 -0.04 -0.00 -0.01 -0.01 -0.14 0.11 0.01 11 1 -0.01 -0.01 -0.08 0.09 0.12 -0.03 -0.18 -0.14 0.03 12 7 0.00 -0.02 0.00 -0.15 -0.12 0.00 0.03 0.20 0.00 13 1 0.12 0.23 0.65 -0.37 -0.12 0.18 0.32 0.21 -0.19 14 1 0.02 0.25 -0.65 0.05 -0.22 -0.20 -0.22 0.34 0.18 15 1 0.01 -0.02 0.08 -0.04 0.16 0.02 0.09 -0.20 -0.03 16 1 0.02 0.01 0.04 -0.15 0.02 0.02 0.15 0.04 -0.01 17 8 -0.02 0.00 -0.00 0.35 0.06 -0.00 0.05 0.09 0.00 18 6 -0.01 -0.00 0.00 -0.18 -0.10 0.00 -0.14 -0.05 0.00 19 1 -0.00 0.01 -0.00 -0.14 0.13 0.00 -0.09 0.22 0.00 20 1 -0.01 -0.00 0.00 -0.32 -0.15 -0.00 -0.30 -0.11 -0.01 21 1 -0.01 -0.00 0.00 -0.32 -0.15 0.01 -0.30 -0.11 0.01 22 1 0.00 -0.00 0.00 -0.04 -0.16 -0.00 0.03 -0.13 -0.01 23 1 -0.00 -0.00 0.00 -0.05 -0.16 0.00 0.03 -0.13 0.01 13 14 15 A A A Frequencies -- 423.3838 493.9102 505.4947 Red. masses -- 3.0074 1.6687 4.6029 Frc consts -- 0.3176 0.2398 0.6930 IR Inten -- 0.0381 219.3013 2.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.17 -0.11 -0.00 2 8 -0.00 -0.00 0.01 0.01 0.00 0.02 0.14 0.09 -0.01 3 6 -0.00 -0.00 -0.01 -0.01 0.01 -0.05 -0.04 0.19 0.01 4 6 -0.00 -0.00 0.01 -0.01 -0.01 -0.12 -0.10 -0.12 0.03 5 6 0.00 -0.00 0.22 -0.02 -0.01 0.07 -0.13 -0.17 -0.02 6 6 0.00 0.00 -0.21 -0.01 -0.00 0.02 -0.07 0.01 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.15 0.07 0.07 0.05 8 6 0.00 0.00 0.21 0.00 0.01 0.02 0.08 0.04 0.00 9 6 -0.00 0.00 -0.21 -0.01 -0.01 0.06 0.02 -0.15 -0.02 10 1 -0.00 0.00 -0.49 -0.00 -0.01 0.29 0.15 -0.28 -0.09 11 1 -0.00 -0.00 0.41 0.01 0.01 0.24 0.18 0.07 -0.07 12 7 -0.00 -0.00 0.00 0.05 -0.02 -0.05 0.06 -0.07 -0.01 13 1 0.00 0.02 0.05 -0.18 0.10 0.53 -0.07 -0.10 -0.01 14 1 0.00 0.01 -0.04 -0.19 -0.02 0.53 0.19 -0.17 -0.07 15 1 -0.00 -0.00 -0.43 -0.02 0.01 0.24 -0.22 0.15 -0.06 16 1 0.00 -0.00 0.47 -0.03 -0.01 0.29 -0.22 -0.20 -0.08 17 8 -0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.15 0.18 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.03 0.01 0.03 0.34 -0.00 20 1 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.24 -0.07 -0.01 21 1 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.24 -0.07 0.01 22 1 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.13 -0.11 -0.01 23 1 -0.00 0.00 0.01 0.03 -0.02 -0.01 0.12 -0.11 0.01 16 17 18 A A A Frequencies -- 534.8771 630.7212 654.6742 Red. masses -- 1.8859 5.5077 6.9564 Frc consts -- 0.3179 1.2909 1.7566 IR Inten -- 207.6632 3.6801 1.6323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.07 -0.02 -0.00 0.00 -0.00 -0.00 2 8 0.00 0.01 0.01 -0.01 -0.12 0.00 0.02 0.04 -0.00 3 6 0.00 0.01 -0.04 -0.08 -0.06 -0.00 -0.01 0.02 0.00 4 6 0.00 -0.01 -0.10 -0.21 0.08 -0.01 0.04 0.10 0.00 5 6 0.01 -0.02 0.07 -0.18 -0.02 0.01 -0.22 0.28 0.00 6 6 0.01 0.01 -0.03 -0.17 -0.12 -0.01 -0.31 -0.11 -0.00 7 6 0.01 0.00 -0.14 0.16 -0.06 -0.00 -0.04 -0.11 -0.00 8 6 0.01 -0.01 -0.03 -0.09 0.16 -0.01 0.25 -0.27 0.00 9 6 0.02 -0.01 0.07 -0.11 0.20 0.01 0.35 0.12 -0.00 10 1 0.03 -0.02 0.30 -0.04 0.15 0.04 0.27 0.19 -0.00 11 1 0.02 -0.01 0.22 -0.36 0.08 0.03 0.16 -0.29 -0.00 12 7 -0.06 0.01 0.16 0.26 -0.07 0.04 -0.04 -0.07 -0.00 13 1 0.14 -0.14 -0.53 0.35 -0.11 -0.18 -0.13 -0.09 0.01 14 1 0.20 0.04 -0.54 0.33 -0.05 -0.18 0.01 -0.13 0.01 15 1 0.00 0.02 0.21 -0.31 0.02 0.03 -0.21 -0.20 0.00 16 1 0.01 -0.02 0.30 -0.04 0.02 0.04 -0.14 0.30 -0.00 17 8 -0.02 0.01 0.01 0.18 0.01 0.00 -0.01 0.03 -0.00 18 6 -0.00 -0.00 -0.00 0.05 0.04 -0.00 -0.01 -0.01 0.00 19 1 -0.00 0.01 0.00 0.05 0.05 0.00 0.00 0.03 0.00 20 1 -0.01 -0.00 -0.00 0.05 0.04 0.00 -0.03 -0.01 -0.00 21 1 -0.01 -0.01 -0.00 0.05 0.04 -0.00 -0.03 -0.01 0.00 22 1 -0.02 0.01 -0.01 0.12 -0.00 -0.00 -0.01 -0.01 -0.00 23 1 0.01 -0.01 -0.01 0.12 -0.00 -0.00 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 707.8573 782.8107 813.2479 Red. masses -- 3.3325 4.2056 1.1289 Frc consts -- 0.9838 1.5184 0.4399 IR Inten -- 13.1367 38.7414 0.8679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.00 0.00 0.07 2 8 -0.00 -0.00 -0.06 0.00 0.01 -0.07 0.00 0.01 -0.03 3 6 -0.00 -0.00 0.25 0.01 -0.00 0.37 0.00 -0.00 0.03 4 6 -0.00 0.00 0.14 0.01 -0.00 -0.22 0.00 -0.00 -0.01 5 6 -0.00 -0.00 -0.16 -0.00 0.01 0.03 -0.00 0.01 -0.00 6 6 -0.00 -0.00 0.10 -0.00 0.01 -0.12 -0.00 0.00 -0.01 7 6 0.01 -0.00 -0.21 -0.01 0.00 0.23 -0.00 0.00 0.03 8 6 0.00 0.00 0.11 -0.01 -0.01 -0.11 -0.00 -0.00 -0.02 9 6 0.00 0.00 -0.17 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 10 1 0.00 0.00 -0.07 -0.02 -0.00 0.51 -0.01 0.00 0.09 11 1 -0.01 -0.00 0.63 0.00 -0.01 0.07 -0.00 -0.00 0.10 12 7 -0.00 0.00 0.03 0.01 -0.00 -0.05 0.01 -0.00 -0.01 13 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.01 0.00 0.00 14 1 -0.01 0.02 -0.01 0.02 -0.03 0.01 0.01 -0.00 -0.00 15 1 -0.01 0.01 0.61 0.01 0.00 0.07 -0.00 0.00 0.02 16 1 0.00 -0.00 -0.08 -0.02 0.01 0.53 -0.01 0.00 0.04 17 8 0.00 0.00 -0.07 -0.00 -0.01 -0.10 -0.00 -0.00 -0.01 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 19 1 0.00 0.00 0.01 -0.00 -0.00 0.06 -0.00 0.00 -0.18 20 1 -0.01 -0.03 0.02 -0.07 -0.14 0.07 0.17 0.39 -0.18 21 1 0.01 0.03 0.02 0.06 0.14 0.07 -0.17 -0.40 -0.18 22 1 0.04 -0.06 0.04 0.02 -0.19 0.11 0.06 0.44 -0.22 23 1 -0.04 0.06 0.04 -0.04 0.19 0.11 -0.07 -0.44 -0.23 22 23 24 A A A Frequencies -- 823.2889 825.7385 854.7859 Red. masses -- 1.2813 4.8726 2.0606 Frc consts -- 0.5117 1.9575 0.8871 IR Inten -- 0.1682 1.2555 28.2375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.02 0.04 -0.01 -0.00 -0.00 -0.00 2 8 0.00 0.01 0.01 0.06 0.20 0.01 -0.00 -0.03 0.03 3 6 0.01 -0.00 -0.02 0.16 -0.04 -0.04 -0.02 0.01 -0.14 4 6 0.01 -0.00 0.01 0.12 -0.03 0.04 -0.00 0.00 0.13 5 6 -0.01 0.01 0.05 -0.09 0.19 -0.02 0.01 -0.01 -0.05 6 6 -0.00 0.01 0.08 -0.06 0.14 -0.04 0.01 -0.00 -0.13 7 6 0.00 -0.00 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.14 8 6 -0.01 -0.00 -0.10 -0.12 -0.10 0.01 0.01 -0.00 -0.10 9 6 -0.01 -0.01 -0.06 -0.18 -0.13 0.01 0.01 -0.00 -0.04 10 1 -0.02 -0.00 0.37 -0.36 0.04 -0.10 0.02 -0.01 0.20 11 1 -0.01 -0.01 0.64 -0.12 -0.10 -0.06 0.02 -0.00 0.54 12 7 0.01 -0.01 -0.00 0.22 -0.05 0.01 -0.01 0.00 -0.04 13 1 0.03 0.01 0.05 0.27 -0.08 -0.09 -0.00 0.02 0.01 14 1 0.01 0.01 -0.05 0.28 -0.07 -0.06 -0.01 -0.02 0.02 15 1 -0.00 0.01 -0.55 -0.06 0.15 0.28 0.02 -0.01 0.70 16 1 -0.03 0.01 -0.33 -0.35 0.12 0.10 0.02 -0.00 0.26 17 8 -0.00 -0.01 0.00 -0.06 -0.14 0.01 0.00 0.02 0.04 18 6 -0.00 -0.00 -0.00 -0.03 -0.07 -0.00 -0.00 0.01 -0.01 19 1 -0.00 0.00 0.02 -0.02 0.05 0.02 -0.01 -0.03 0.02 20 1 -0.02 -0.04 0.02 -0.14 -0.13 0.01 0.01 -0.03 0.02 21 1 0.01 0.03 0.02 -0.11 -0.05 0.02 0.04 0.06 0.02 22 1 -0.02 -0.04 0.02 -0.12 -0.03 0.02 -0.01 -0.03 0.02 23 1 0.00 0.04 0.02 -0.10 0.04 0.02 0.04 0.04 0.02 25 26 27 A A A Frequencies -- 866.1543 890.7818 972.5280 Red. masses -- 5.2353 2.8734 1.3590 Frc consts -- 2.3141 1.3434 0.7573 IR Inten -- 5.0053 3.1771 0.2460 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 -0.12 0.14 0.00 0.00 0.00 0.00 2 8 0.00 0.30 0.00 0.20 -0.05 -0.00 0.00 0.00 0.00 3 6 0.12 -0.10 -0.02 0.13 0.05 0.00 0.00 -0.00 -0.03 4 6 -0.00 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.05 5 6 0.01 -0.17 -0.01 -0.03 -0.08 0.00 -0.00 -0.00 -0.02 6 6 -0.07 -0.18 -0.02 -0.07 -0.08 0.00 -0.00 -0.00 0.01 7 6 0.01 -0.01 0.03 0.01 0.01 -0.00 0.00 0.00 -0.00 8 6 0.01 0.20 -0.02 -0.01 0.08 0.00 0.00 -0.00 0.09 9 6 0.09 0.18 -0.01 0.01 0.03 0.00 -0.00 0.00 -0.14 10 1 0.18 0.10 0.03 0.04 0.02 -0.00 -0.00 0.00 0.85 11 1 -0.12 0.18 0.07 -0.05 0.07 -0.00 0.00 0.00 -0.48 12 7 -0.11 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.03 0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 14 1 -0.14 0.04 0.03 0.00 -0.01 -0.00 0.01 -0.00 -0.00 15 1 -0.15 -0.12 0.09 -0.14 -0.02 -0.01 -0.00 -0.00 -0.05 16 1 0.14 -0.14 0.04 -0.02 -0.08 -0.01 0.00 0.00 0.12 17 8 -0.02 -0.22 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.01 18 6 0.04 -0.06 -0.00 -0.17 -0.07 0.00 -0.00 -0.00 -0.00 19 1 0.12 0.42 0.00 -0.29 -0.73 -0.00 -0.00 -0.00 0.00 20 1 -0.28 -0.14 -0.03 0.22 0.02 0.04 -0.00 -0.01 0.00 21 1 -0.28 -0.14 0.03 0.22 0.02 -0.04 0.00 0.00 0.00 22 1 -0.16 -0.07 -0.01 0.10 0.19 0.01 -0.01 -0.00 0.00 23 1 -0.16 -0.06 0.01 0.10 0.19 -0.01 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 985.2103 1027.8388 1037.5820 Red. masses -- 1.3513 3.0118 2.8785 Frc consts -- 0.7728 1.8747 1.8258 IR Inten -- 0.3275 0.8812 35.8967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.05 0.00 0.26 0.11 -0.00 2 8 0.00 0.00 0.00 0.01 -0.04 -0.00 -0.10 0.07 0.00 3 6 -0.00 -0.00 -0.03 0.04 0.03 0.00 -0.08 -0.04 0.00 4 6 -0.00 -0.00 0.04 0.06 -0.01 -0.00 -0.07 -0.00 -0.00 5 6 -0.00 0.00 -0.14 0.02 0.18 -0.00 0.02 0.10 0.00 6 6 0.00 0.00 0.09 -0.09 -0.20 0.00 0.02 -0.03 -0.00 7 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 8 6 -0.00 0.00 -0.02 0.02 0.20 0.00 0.03 0.05 0.00 9 6 0.00 0.00 0.02 -0.07 -0.18 0.00 -0.02 -0.07 0.00 10 1 0.00 -0.00 -0.11 0.11 -0.35 -0.00 0.12 -0.21 -0.00 11 1 -0.00 0.00 0.08 0.36 0.30 0.00 0.17 0.09 0.00 12 7 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 13 1 0.01 -0.00 -0.00 -0.03 -0.01 -0.03 0.06 0.01 -0.02 14 1 -0.00 0.00 -0.00 0.04 -0.01 -0.04 -0.07 0.04 0.01 15 1 0.00 -0.00 -0.46 0.14 -0.42 -0.00 0.17 -0.17 0.01 16 1 -0.01 -0.00 0.86 0.29 0.26 0.00 0.18 0.16 -0.00 17 8 0.00 -0.00 0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 18 6 -0.00 -0.00 -0.00 0.05 0.06 0.00 -0.12 -0.14 -0.00 19 1 -0.00 -0.00 0.00 0.07 0.17 0.00 -0.17 -0.39 -0.00 20 1 -0.00 -0.00 0.00 0.00 0.07 -0.02 -0.00 -0.17 0.04 21 1 0.00 0.00 0.00 0.00 0.07 0.02 -0.00 -0.17 -0.04 22 1 -0.00 0.00 0.00 -0.15 -0.09 0.01 0.37 0.22 -0.03 23 1 0.00 0.00 0.00 -0.15 -0.09 -0.01 0.37 0.22 0.03 31 32 33 A A A Frequencies -- 1076.7810 1127.2615 1136.2649 Red. masses -- 1.4665 3.7728 2.4699 Frc consts -- 1.0018 2.8247 1.8788 IR Inten -- 16.6893 214.5019 65.4890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.16 0.14 0.00 -0.00 0.20 0.00 2 8 0.03 0.00 -0.00 0.23 0.03 -0.00 -0.07 -0.14 -0.00 3 6 -0.01 -0.01 -0.00 -0.16 -0.10 0.00 0.07 0.05 -0.00 4 6 -0.01 -0.04 -0.00 -0.23 0.05 0.00 0.10 -0.01 -0.00 5 6 -0.03 0.04 0.00 -0.01 0.05 0.00 0.01 -0.03 -0.00 6 6 0.04 0.07 -0.00 0.09 0.03 -0.00 -0.05 -0.01 0.00 7 6 -0.02 -0.09 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 8 6 0.00 0.08 0.00 0.03 -0.07 -0.00 -0.00 0.03 0.00 9 6 0.04 0.01 -0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 10 1 0.24 -0.17 0.00 0.24 -0.30 -0.00 -0.12 0.12 0.00 11 1 -0.04 0.08 -0.02 0.06 -0.07 0.00 0.05 0.05 -0.00 12 7 -0.02 -0.09 0.00 -0.01 0.03 -0.00 0.00 -0.02 0.00 13 1 0.61 0.04 -0.12 -0.14 0.00 0.03 0.13 0.00 -0.02 14 1 -0.52 0.32 0.12 0.10 -0.07 -0.02 -0.10 0.06 0.02 15 1 0.10 0.02 0.02 0.27 -0.12 0.00 -0.18 0.12 -0.00 16 1 -0.29 -0.03 -0.00 0.27 0.14 -0.00 -0.07 -0.06 0.00 17 8 -0.00 0.01 0.00 0.05 -0.03 -0.00 -0.02 0.06 0.00 18 6 0.00 0.01 0.00 0.07 -0.09 -0.00 0.09 -0.16 -0.00 19 1 0.00 0.01 0.00 0.13 0.33 0.00 0.18 0.41 0.00 20 1 0.01 0.02 -0.00 -0.31 -0.14 -0.06 -0.41 -0.25 -0.06 21 1 0.01 0.02 0.00 -0.31 -0.14 0.06 -0.41 -0.25 0.06 22 1 -0.02 -0.02 0.00 -0.05 0.12 0.03 -0.04 0.19 0.01 23 1 -0.02 -0.02 -0.00 -0.05 0.12 -0.03 -0.04 0.19 -0.01 34 35 36 A A A Frequencies -- 1152.3950 1178.3922 1197.3156 Red. masses -- 1.2488 1.5473 1.1749 Frc consts -- 0.9771 1.2659 0.9924 IR Inten -- 1.7671 3.2669 209.1922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.00 0.17 -0.01 0.00 -0.00 2 8 0.02 0.02 0.00 -0.00 0.00 -0.05 0.02 0.01 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.06 -0.02 0.00 4 6 -0.04 0.03 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 5 6 0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 0.00 6 6 -0.05 0.03 0.00 -0.00 -0.00 0.00 0.03 -0.03 -0.00 7 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 8 6 0.07 -0.03 -0.00 -0.00 0.00 0.00 0.05 0.01 -0.00 9 6 -0.06 -0.01 0.00 0.00 0.00 -0.00 -0.04 0.04 0.00 10 1 -0.25 0.16 -0.00 -0.00 0.00 -0.01 -0.39 0.38 -0.00 11 1 0.49 0.09 0.00 0.00 0.00 0.00 0.52 0.14 0.00 12 7 -0.01 -0.04 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 13 1 0.23 0.01 -0.04 -0.00 0.00 0.00 0.03 -0.00 -0.02 14 1 -0.21 0.11 0.05 0.00 -0.00 -0.00 0.02 -0.01 -0.02 15 1 -0.39 0.35 -0.00 0.00 -0.00 -0.00 0.31 -0.30 0.00 16 1 0.49 0.10 0.00 -0.00 -0.00 0.00 -0.43 -0.14 -0.00 17 8 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 18 6 -0.01 0.01 0.00 -0.00 0.00 -0.12 0.00 -0.00 0.00 19 1 -0.01 -0.03 -0.00 0.00 -0.00 0.24 0.00 0.00 -0.00 20 1 0.03 0.02 0.00 -0.12 -0.37 0.11 -0.01 -0.00 -0.00 21 1 0.03 0.02 -0.00 0.12 0.37 0.11 -0.01 -0.00 0.00 22 1 -0.00 -0.02 0.00 -0.39 0.33 -0.14 0.05 0.01 0.00 23 1 -0.00 -0.02 -0.00 0.39 -0.33 -0.14 0.05 0.01 -0.00 37 38 39 A A A Frequencies -- 1283.8066 1295.4821 1311.8743 Red. masses -- 4.2981 1.0996 3.0444 Frc consts -- 4.1737 1.0873 3.0870 IR Inten -- 623.9763 0.8666 36.1522 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.00 2 8 -0.08 -0.07 -0.00 0.00 -0.00 0.03 0.02 0.01 -0.00 3 6 0.33 0.14 -0.00 0.00 0.00 -0.00 -0.04 -0.03 -0.00 4 6 -0.27 0.14 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 5 6 -0.10 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.10 -0.00 6 6 0.10 0.01 -0.00 0.00 -0.00 0.00 0.06 -0.06 -0.00 7 6 0.10 -0.01 0.00 0.00 -0.00 -0.00 0.32 -0.09 0.01 8 6 0.07 -0.08 -0.00 0.00 -0.00 -0.00 0.09 0.03 -0.00 9 6 -0.07 0.01 0.00 -0.00 -0.00 0.00 -0.09 -0.06 -0.00 10 1 0.12 -0.18 -0.00 -0.00 0.00 0.00 -0.36 0.19 0.00 11 1 0.40 0.00 0.01 -0.00 -0.00 -0.00 -0.36 -0.11 0.00 12 7 -0.05 0.01 -0.01 -0.00 0.00 0.00 -0.16 0.04 -0.01 13 1 -0.04 0.02 0.03 -0.00 -0.00 -0.00 -0.33 0.02 0.04 14 1 -0.11 0.04 0.05 -0.00 0.00 0.00 -0.26 0.11 0.02 15 1 0.33 -0.19 0.01 -0.00 0.00 0.00 -0.28 0.29 0.00 16 1 -0.19 -0.03 -0.00 -0.00 0.00 -0.00 -0.38 0.01 0.00 17 8 -0.01 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 18 6 -0.01 0.01 0.00 -0.00 0.00 -0.08 0.00 -0.00 0.00 19 1 -0.02 -0.04 -0.00 0.00 -0.00 0.11 0.01 0.01 -0.00 20 1 0.03 -0.01 0.03 -0.07 -0.22 0.05 -0.01 0.01 -0.01 21 1 0.03 -0.02 -0.03 0.07 0.22 0.05 -0.01 0.00 0.01 22 1 -0.37 -0.12 0.00 0.62 0.23 0.01 0.06 0.02 -0.00 23 1 -0.36 -0.11 -0.00 -0.62 -0.23 0.01 0.07 0.02 0.00 40 41 42 A A A Frequencies -- 1338.1958 1359.4345 1399.7689 Red. masses -- 1.9335 2.6366 1.3172 Frc consts -- 2.0400 2.8708 1.5206 IR Inten -- 30.7454 1.4574 14.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.09 -0.07 -0.00 2 8 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.03 0.01 0.00 3 6 -0.06 -0.03 0.00 -0.01 -0.00 0.00 0.07 0.02 -0.00 4 6 0.08 0.22 0.00 0.03 0.09 0.00 -0.03 0.00 0.00 5 6 -0.01 -0.03 0.00 -0.17 -0.05 0.00 -0.01 -0.00 0.00 6 6 0.05 -0.09 -0.00 0.08 -0.07 -0.00 -0.00 0.01 -0.00 7 6 0.01 0.03 -0.00 0.07 0.22 0.00 0.00 -0.01 0.00 8 6 -0.09 -0.04 0.00 -0.09 -0.02 0.00 0.01 -0.01 -0.00 9 6 0.01 -0.05 -0.00 0.12 -0.13 -0.00 -0.01 0.01 0.00 10 1 0.34 -0.37 -0.00 -0.37 0.34 0.00 0.04 -0.04 -0.00 11 1 0.37 0.08 0.00 -0.29 -0.08 -0.00 0.03 -0.00 0.00 12 7 -0.00 0.00 0.00 -0.02 -0.06 -0.00 -0.00 0.00 -0.00 13 1 0.01 0.00 -0.01 0.32 0.02 -0.07 -0.01 0.00 0.00 14 1 -0.01 0.01 0.01 -0.30 0.18 0.07 0.00 -0.00 0.00 15 1 -0.38 0.31 -0.00 0.20 -0.19 0.00 0.05 -0.03 0.00 16 1 -0.49 -0.17 0.00 0.42 0.13 -0.00 0.02 0.00 -0.00 17 8 0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.08 -0.00 19 1 0.00 0.01 0.00 0.01 0.01 0.00 0.09 0.42 0.00 20 1 0.01 0.01 -0.00 0.00 0.01 -0.01 0.17 0.24 -0.15 21 1 0.01 0.01 0.00 0.00 0.01 0.01 0.17 0.24 0.15 22 1 0.06 0.02 -0.00 0.05 0.02 -0.00 0.46 0.24 -0.07 23 1 0.06 0.02 0.00 0.05 0.02 0.00 0.47 0.24 0.07 43 44 45 A A A Frequencies -- 1424.8274 1471.1141 1487.5077 Red. masses -- 1.3871 2.9684 1.0388 Frc consts -- 1.6591 3.7849 1.3543 IR Inten -- 8.5033 13.2547 7.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 2 8 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.05 -0.01 0.00 -0.04 -0.01 0.00 -0.00 0.00 0.00 4 6 0.02 -0.01 -0.00 0.05 0.15 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.13 -0.09 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.01 0.00 -0.19 0.05 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.03 0.14 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.01 0.00 0.19 -0.04 -0.00 0.00 -0.00 -0.00 9 6 0.01 -0.01 -0.00 -0.16 -0.02 0.00 -0.00 -0.00 0.00 10 1 -0.03 0.03 0.00 0.07 -0.27 -0.00 0.00 -0.00 -0.00 11 1 -0.02 0.00 -0.00 -0.50 -0.25 -0.00 -0.00 -0.00 0.00 12 7 0.00 -0.00 0.00 -0.01 -0.06 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.23 -0.00 -0.04 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.20 0.10 0.04 -0.00 0.00 0.00 15 1 -0.03 0.02 -0.00 0.28 -0.42 0.00 0.00 -0.00 0.00 16 1 -0.01 -0.00 0.00 -0.20 -0.20 0.00 -0.00 -0.00 -0.00 17 8 0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 18 6 -0.10 -0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 19 1 0.03 0.50 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.71 20 1 0.40 0.23 -0.09 0.00 -0.01 0.01 0.49 0.08 0.05 21 1 0.40 0.23 0.09 0.00 -0.01 -0.01 -0.49 -0.08 0.05 22 1 -0.33 -0.16 0.06 0.00 -0.01 0.01 -0.00 -0.04 0.00 23 1 -0.33 -0.16 -0.06 0.00 -0.01 -0.01 0.00 0.04 0.00 46 47 48 A A A Frequencies -- 1498.8491 1518.4513 1549.3021 Red. masses -- 1.0470 1.0847 2.5995 Frc consts -- 1.3858 1.4736 3.6763 IR Inten -- 3.5786 7.9082 32.7516 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.04 -0.06 -0.00 0.01 -0.00 -0.00 2 8 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.02 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.17 -0.04 -0.00 5 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.12 -0.07 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.11 -0.00 7 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.19 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.07 -0.00 9 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.08 0.12 -0.00 10 1 0.00 -0.00 0.00 -0.02 0.02 0.00 0.36 -0.29 -0.00 11 1 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.45 0.07 0.00 12 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.00 13 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.12 -0.00 0.01 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.06 0.01 15 1 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.36 -0.27 0.00 16 1 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.43 0.08 -0.00 17 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 18 6 0.03 -0.04 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 19 1 -0.04 -0.29 -0.00 -0.02 -0.17 -0.00 -0.00 -0.02 -0.00 20 1 -0.25 0.39 -0.34 -0.12 0.23 -0.19 -0.01 0.02 -0.02 21 1 -0.25 0.39 0.35 -0.12 0.23 0.19 -0.01 0.02 0.02 22 1 0.08 -0.27 0.21 -0.30 0.39 -0.37 -0.05 0.02 -0.03 23 1 0.08 -0.27 -0.21 -0.29 0.39 0.37 -0.05 0.02 0.03 49 50 51 A A A Frequencies -- 1608.5081 1644.8422 1661.3914 Red. masses -- 6.1960 3.0157 1.3940 Frc consts -- 9.4451 4.8071 2.2670 IR Inten -- 10.0290 124.0207 247.1717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 8 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 3 6 0.05 -0.04 -0.00 0.01 -0.03 -0.00 0.00 -0.02 0.00 4 6 -0.09 -0.30 -0.00 -0.12 0.04 0.00 -0.03 0.01 0.00 5 6 0.17 0.17 -0.00 0.20 -0.00 -0.00 0.06 0.00 0.00 6 6 0.01 -0.22 0.00 -0.18 0.09 -0.00 -0.06 0.03 0.00 7 6 0.09 0.38 -0.00 0.11 -0.03 0.01 0.07 -0.02 -0.01 8 6 -0.11 -0.19 -0.00 -0.19 0.01 -0.00 -0.06 0.00 0.00 9 6 -0.07 0.22 0.00 0.17 -0.09 -0.00 0.05 -0.03 0.00 10 1 0.30 -0.12 -0.00 -0.14 0.21 0.00 -0.05 0.06 -0.00 11 1 0.25 -0.10 0.00 0.21 0.12 0.00 0.06 0.04 -0.00 12 7 -0.02 -0.07 -0.00 0.05 -0.01 0.01 -0.10 0.02 -0.02 13 1 0.30 0.01 -0.05 -0.49 -0.19 -0.11 0.60 0.27 0.19 14 1 -0.25 0.13 0.06 -0.34 0.39 -0.11 0.41 -0.52 0.19 15 1 -0.26 0.02 -0.00 0.14 -0.21 0.00 0.04 -0.07 -0.00 16 1 -0.33 0.03 0.00 -0.21 -0.13 0.00 -0.07 -0.04 -0.00 17 8 -0.03 0.05 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 1742.2516 3034.0339 3049.6567 Red. masses -- 12.2441 1.0348 1.0578 Frc consts -- 21.8978 5.6125 5.7962 IR Inten -- 310.3739 20.0071 17.3869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.00 0.00 -0.00 0.02 -0.06 -0.00 2 8 0.02 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.31 0.74 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.03 -0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.06 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.06 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.07 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.04 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.04 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.09 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 7 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.05 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.10 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 0.17 -0.47 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.01 -0.01 -0.00 -0.03 -0.04 0.00 -0.01 0.01 0.00 19 1 0.02 0.06 0.00 0.58 -0.12 -0.00 0.12 -0.03 -0.00 20 1 -0.02 -0.03 0.01 -0.13 0.30 0.47 0.01 -0.03 -0.05 21 1 -0.02 -0.03 -0.01 -0.13 0.30 -0.47 0.01 -0.03 0.05 22 1 0.12 0.05 0.04 0.00 -0.01 -0.01 -0.13 0.37 0.58 23 1 0.12 0.05 -0.04 0.00 -0.01 0.01 -0.13 0.37 -0.57 55 56 57 A A A Frequencies -- 3081.1619 3098.0893 3109.0183 Red. masses -- 1.1067 1.1004 1.1056 Frc consts -- 6.1902 6.2231 6.2966 IR Inten -- 1.4263 28.1859 38.5250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 -0.00 0.01 -0.00 -0.00 0.00 -0.05 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 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 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.05 -0.08 0.05 -0.00 0.00 -0.00 -0.08 19 1 -0.00 0.00 0.01 0.78 -0.15 -0.00 -0.00 0.00 -0.02 20 1 0.09 -0.21 -0.31 0.07 -0.22 -0.34 -0.13 0.32 0.48 21 1 -0.09 0.21 -0.31 0.08 -0.22 0.35 0.13 -0.32 0.47 22 1 -0.11 0.33 0.47 0.02 -0.06 -0.08 -0.07 0.22 0.31 23 1 0.11 -0.33 0.47 0.02 -0.06 0.09 0.07 -0.22 0.31 58 59 60 A A A Frequencies -- 3157.7045 3158.5847 3195.9113 Red. masses -- 1.0893 1.0892 1.0921 Frc consts -- 6.3993 6.4023 6.5720 IR Inten -- 12.7004 17.0670 2.7561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.08 -0.00 6 6 -0.03 -0.03 0.00 -0.05 -0.06 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.02 -0.07 -0.00 -0.01 0.04 0.00 0.00 0.00 0.00 9 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 10 1 -0.10 -0.10 0.00 0.06 0.06 -0.00 0.04 0.04 -0.00 11 1 -0.24 0.85 0.00 0.12 -0.42 -0.00 0.00 -0.01 -0.00 12 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.30 0.32 -0.00 0.60 0.64 -0.00 0.13 0.13 -0.00 16 1 0.02 -0.07 -0.00 0.05 -0.17 -0.00 -0.28 0.94 0.00 17 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 3203.5664 3568.7171 3667.9025 Red. masses -- 1.0919 1.0469 1.0999 Frc consts -- 6.6023 7.8558 8.7181 IR Inten -- 2.2601 39.8720 21.3758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.06 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.68 0.71 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.05 0.16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 7 -0.00 -0.00 0.00 0.05 -0.01 0.03 -0.02 -0.08 0.00 13 1 -0.00 0.00 -0.00 -0.17 0.66 -0.20 -0.18 0.65 -0.22 14 1 -0.00 -0.00 -0.00 -0.45 -0.51 -0.20 0.45 0.49 0.22 15 1 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 165.07898 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 692.916817 4094.116194 4763.314225 X 0.999918 0.012666 0.001962 Y -0.012662 0.999918 -0.001992 Z -0.001987 0.001967 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12500 0.02116 0.01818 Rotational constants (GHZ): 2.60456 0.44081 0.37888 Zero-point vibrational energy 492182.1 (Joules/Mol) 117.63435 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.98 111.35 122.76 146.52 206.56 (Kelvin) 355.25 366.39 432.59 444.46 481.86 545.46 564.30 609.15 710.63 727.29 769.57 907.47 941.93 1018.45 1126.29 1170.08 1184.53 1188.05 1229.85 1246.20 1281.64 1399.25 1417.50 1478.83 1492.85 1549.25 1621.88 1634.83 1658.04 1695.44 1722.67 1847.11 1863.91 1887.49 1925.37 1955.92 2013.96 2050.01 2116.61 2140.19 2156.51 2184.71 2229.10 2314.28 2366.56 2390.37 2506.71 4365.30 4387.78 4433.10 4457.46 4473.18 4543.23 4544.50 4598.20 4609.22 5134.59 5277.29 Zero-point correction= 0.187462 (Hartree/Particle) Thermal correction to Energy= 0.199076 Thermal correction to Enthalpy= 0.200020 Thermal correction to Gibbs Free Energy= 0.149277 Sum of electronic and zero-point Energies= -554.793431 Sum of electronic and thermal Energies= -554.781817 Sum of electronic and thermal Enthalpies= -554.780873 Sum of electronic and thermal Free Energies= -554.831616 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.922 43.536 106.797 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.212 Rotational 0.889 2.981 30.981 Vibrational 123.145 37.574 34.605 Vibration 1 0.594 1.981 5.177 Vibration 2 0.599 1.964 3.956 Vibration 3 0.601 1.959 3.765 Vibration 4 0.604 1.948 3.419 Vibration 5 0.616 1.910 2.756 Vibration 6 0.661 1.768 1.753 Vibration 7 0.665 1.755 1.698 Vibration 8 0.693 1.672 1.413 Vibration 9 0.698 1.657 1.368 Vibration 10 0.716 1.606 1.236 Vibration 11 0.749 1.515 1.043 Vibration 12 0.760 1.487 0.992 Vibration 13 0.786 1.419 0.881 Vibration 14 0.850 1.264 0.674 Vibration 15 0.861 1.238 0.645 Vibration 16 0.890 1.173 0.576 Q Log10(Q) Ln(Q) Total Bot 0.217414D-68 -68.662713 -158.101740 Total V=0 0.366328D+18 17.563870 40.442305 Vib (Bot) 0.198187D-82 -82.702926 -190.430524 Vib (Bot) 1 0.496220D+01 0.695674 1.601848 Vib (Bot) 2 0.266218D+01 0.425237 0.979145 Vib (Bot) 3 0.241164D+01 0.382313 0.880308 Vib (Bot) 4 0.201451D+01 0.304169 0.700374 Vib (Bot) 5 0.141494D+01 0.150737 0.347086 Vib (Bot) 6 0.791613D+00 -0.101487 -0.233683 Vib (Bot) 7 0.764710D+00 -0.116503 -0.268258 Vib (Bot) 8 0.632289D+00 -0.199084 -0.458409 Vib (Bot) 9 0.612501D+00 -0.212893 -0.490205 Vib (Bot) 10 0.556210D+00 -0.254762 -0.586610 Vib (Bot) 11 0.477214D+00 -0.321287 -0.739790 Vib (Bot) 12 0.457022D+00 -0.340063 -0.783024 Vib (Bot) 13 0.413653D+00 -0.383364 -0.882727 Vib (Bot) 14 0.334553D+00 -0.475535 -1.094961 Vib (Bot) 15 0.323544D+00 -0.490067 -1.128421 Vib (Bot) 16 0.297641D+00 -0.526308 -1.211869 Vib (V=0) 0.333932D+04 3.523658 8.113521 Vib (V=0) 1 0.548732D+01 0.739361 1.702441 Vib (V=0) 2 0.320872D+01 0.506332 1.165874 Vib (V=0) 3 0.296293D+01 0.471721 1.086178 Vib (V=0) 4 0.257563D+01 0.410883 0.946094 Vib (V=0) 5 0.200068D+01 0.301178 0.693489 Vib (V=0) 6 0.143630D+01 0.157244 0.362068 Vib (V=0) 7 0.141366D+01 0.150346 0.346185 Vib (V=0) 8 0.130610D+01 0.115975 0.267042 Vib (V=0) 9 0.129067D+01 0.110815 0.255161 Vib (V=0) 10 0.124791D+01 0.096183 0.221470 Vib (V=0) 11 0.119118D+01 0.075978 0.174947 Vib (V=0) 12 0.117740D+01 0.070924 0.163308 Vib (V=0) 13 0.114893D+01 0.060293 0.138830 Vib (V=0) 14 0.110160D+01 0.042025 0.096766 Vib (V=0) 15 0.109555D+01 0.039632 0.091257 Vib (V=0) 16 0.108188D+01 0.034181 0.078705 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833665D+08 7.920992 18.238757 Rotational 0.131589D+07 6.119221 14.090027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001164 -0.000006225 0.000023473 2 8 -0.000020072 0.000006533 -0.000018395 3 6 0.000047818 -0.000002681 -0.000029189 4 6 -0.000008393 -0.000001900 0.000020840 5 6 0.000003540 0.000000210 0.000017597 6 6 -0.000003582 0.000000192 -0.000016824 7 6 0.000007821 -0.000003390 0.000012993 8 6 -0.000003562 0.000000457 -0.000027962 9 6 0.000002213 0.000001246 0.000020437 10 1 -0.000001552 -0.000000254 -0.000004065 11 1 -0.000000154 0.000000782 0.000005579 12 7 -0.000001805 0.000002567 -0.000010661 13 1 -0.000000893 -0.000000334 0.000001132 14 1 0.000000680 -0.000000155 0.000001797 15 1 0.000000670 0.000000228 0.000003736 16 1 0.000000080 -0.000000247 -0.000004747 17 8 -0.000024748 -0.000000316 0.000014197 18 6 0.000003916 -0.000000570 -0.000001840 19 1 -0.000001349 0.000000122 -0.000002931 20 1 -0.000000726 -0.000001597 0.000001071 21 1 -0.000000954 0.000001728 0.000000796 22 1 -0.000000288 0.000004932 -0.000003672 23 1 0.000002505 -0.000001327 -0.000003363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047818 RMS 0.000010924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028416 RMS 0.000005046 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00245 0.00276 0.00469 0.00593 0.01243 Eigenvalues --- 0.01478 0.01591 0.01714 0.01867 0.01992 Eigenvalues --- 0.02182 0.02295 0.02718 0.02812 0.02863 Eigenvalues --- 0.04346 0.04491 0.04671 0.06097 0.07064 Eigenvalues --- 0.09421 0.11166 0.11412 0.11789 0.11933 Eigenvalues --- 0.12392 0.12523 0.12919 0.13376 0.14290 Eigenvalues --- 0.16497 0.17664 0.19416 0.19855 0.20000 Eigenvalues --- 0.21412 0.22433 0.23320 0.24144 0.26842 Eigenvalues --- 0.30092 0.30964 0.32506 0.32967 0.33432 Eigenvalues --- 0.33483 0.34299 0.34737 0.35143 0.35384 Eigenvalues --- 0.35752 0.36188 0.36584 0.39810 0.41370 Eigenvalues --- 0.43702 0.44506 0.45044 0.46579 0.46907 Eigenvalues --- 0.47054 0.51050 0.82239 Angle between quadratic step and forces= 78.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069717 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73001 -0.00001 0.00000 -0.00007 -0.00007 2.72994 R2 2.85998 -0.00000 0.00000 0.00001 0.00001 2.85998 R3 2.06246 0.00001 0.00000 0.00003 0.00003 2.06249 R4 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R5 2.55862 0.00002 0.00000 0.00008 0.00008 2.55869 R6 2.79630 0.00002 0.00000 0.00006 0.00006 2.79636 R7 2.29022 -0.00003 0.00000 -0.00005 -0.00005 2.29017 R8 2.64280 0.00000 0.00000 0.00001 0.00001 2.64280 R9 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R10 2.61109 -0.00001 0.00000 -0.00003 -0.00003 2.61106 R11 2.04557 0.00000 0.00000 0.00001 0.00001 2.04558 R12 2.65180 -0.00000 0.00000 0.00000 0.00000 2.65180 R13 2.04964 0.00000 0.00000 0.00001 0.00001 2.04965 R14 2.65048 0.00001 0.00000 0.00003 0.00003 2.65051 R15 2.62222 -0.00001 0.00000 -0.00004 -0.00004 2.62218 R16 2.61425 -0.00002 0.00000 -0.00005 -0.00005 2.61420 R17 2.04967 0.00000 0.00000 0.00001 0.00001 2.04969 R18 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 R19 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 R20 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 R21 2.06436 0.00000 0.00000 0.00001 0.00001 2.06437 R22 2.06288 0.00000 0.00000 0.00001 0.00001 2.06289 R23 2.06291 0.00000 0.00000 0.00001 0.00001 2.06292 A1 1.87959 0.00000 0.00000 0.00002 0.00002 1.87961 A2 1.89700 0.00000 0.00000 0.00001 0.00001 1.89701 A3 1.89686 0.00000 0.00000 0.00006 0.00006 1.89692 A4 1.95510 -0.00000 0.00000 -0.00007 -0.00007 1.95504 A5 1.95499 -0.00000 0.00000 0.00001 0.00001 1.95500 A6 1.87896 0.00000 0.00000 -0.00002 -0.00002 1.87894 A7 2.02329 -0.00000 0.00000 -0.00001 -0.00001 2.02328 A8 1.96717 -0.00001 0.00000 -0.00004 -0.00004 1.96713 A9 2.14196 -0.00000 0.00000 -0.00000 -0.00000 2.14195 A10 2.17406 0.00001 0.00000 0.00004 0.00004 2.17410 A11 2.06794 -0.00000 0.00000 -0.00002 -0.00002 2.06792 A12 2.14607 0.00000 0.00000 0.00001 0.00001 2.14607 A13 2.06918 0.00000 0.00000 0.00002 0.00002 2.06920 A14 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A15 2.06905 -0.00000 0.00000 -0.00003 -0.00003 2.06902 A16 2.10267 0.00000 0.00000 0.00004 0.00004 2.10271 A17 2.10271 -0.00000 0.00000 -0.00001 -0.00001 2.10270 A18 2.09427 0.00000 0.00000 0.00003 0.00003 2.09430 A19 2.08620 -0.00000 0.00000 -0.00003 -0.00003 2.08618 A20 2.07000 -0.00000 0.00000 -0.00000 -0.00000 2.07000 A21 2.10577 0.00000 0.00000 0.00002 0.00002 2.10579 A22 2.10642 -0.00000 0.00000 -0.00001 -0.00001 2.10641 A23 2.10464 0.00000 0.00000 0.00001 0.00001 2.10465 A24 2.08580 -0.00001 0.00000 -0.00005 -0.00005 2.08575 A25 2.09274 0.00000 0.00000 0.00004 0.00004 2.09278 A26 2.10837 -0.00000 0.00000 -0.00001 -0.00001 2.10836 A27 2.08554 -0.00000 0.00000 -0.00002 -0.00002 2.08552 A28 2.08927 0.00000 0.00000 0.00004 0.00004 2.08931 A29 2.03153 0.00000 0.00000 0.00004 0.00004 2.03157 A30 2.03080 0.00000 0.00000 0.00005 0.00005 2.03085 A31 1.97155 -0.00000 0.00000 0.00003 0.00003 1.97158 A32 1.91382 0.00000 0.00000 0.00002 0.00002 1.91384 A33 1.93869 -0.00000 0.00000 -0.00001 -0.00001 1.93867 A34 1.93875 -0.00000 0.00000 0.00001 0.00001 1.93876 A35 1.88916 -0.00000 0.00000 0.00000 0.00000 1.88916 A36 1.88914 -0.00000 0.00000 -0.00001 -0.00001 1.88914 A37 1.89288 0.00000 0.00000 -0.00001 -0.00001 1.89288 D1 -3.14146 -0.00000 0.00000 -0.00130 -0.00130 3.14042 D2 -1.01989 -0.00000 0.00000 -0.00137 -0.00137 -1.02126 D3 1.02036 -0.00000 0.00000 -0.00136 -0.00136 1.01900 D4 -3.14139 -0.00000 0.00000 -0.00009 -0.00009 -3.14148 D5 -1.05407 -0.00000 0.00000 -0.00008 -0.00008 -1.05415 D6 1.05444 -0.00000 0.00000 -0.00009 -0.00009 1.05435 D7 1.05681 -0.00000 0.00000 -0.00007 -0.00007 1.05674 D8 -3.13905 -0.00000 0.00000 -0.00006 -0.00006 -3.13912 D9 -1.03054 -0.00000 0.00000 -0.00007 -0.00007 -1.03062 D10 -1.05664 0.00000 0.00000 0.00000 0.00000 -1.05664 D11 1.03068 0.00000 0.00000 0.00001 0.00001 1.03069 D12 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13919 D13 -3.14073 0.00000 0.00000 0.00011 0.00011 -3.14061 D14 0.00089 -0.00000 0.00000 0.00010 0.00010 0.00099 D15 3.14006 -0.00000 0.00000 -0.00003 -0.00003 3.14002 D16 -0.00296 -0.00000 0.00000 -0.00006 -0.00006 -0.00302 D17 -0.00156 0.00000 0.00000 -0.00002 -0.00002 -0.00158 D18 3.13861 0.00000 0.00000 -0.00005 -0.00005 3.13856 D19 3.14009 -0.00000 0.00000 -0.00001 -0.00001 3.14009 D20 -0.00027 -0.00000 0.00000 -0.00001 -0.00001 -0.00028 D21 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D22 -3.14050 0.00000 0.00000 0.00002 0.00002 -3.14049 D23 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13974 D24 0.00050 0.00000 0.00000 0.00002 0.00002 0.00052 D25 0.00042 -0.00000 0.00000 -0.00001 -0.00001 0.00041 D26 3.14067 -0.00000 0.00000 -0.00001 -0.00001 3.14066 D27 -0.00141 0.00000 0.00000 -0.00001 -0.00001 -0.00142 D28 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D29 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D30 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D31 0.00264 -0.00000 0.00000 -0.00001 -0.00001 0.00263 D32 3.09685 0.00000 0.00000 0.00002 0.00002 3.09687 D33 -3.13592 -0.00000 0.00000 -0.00002 -0.00002 -3.13594 D34 -0.04172 0.00000 0.00000 0.00001 0.00001 -0.04171 D35 -0.00237 0.00000 0.00000 0.00002 0.00002 -0.00235 D36 3.13577 0.00000 0.00000 0.00003 0.00003 3.13580 D37 -3.09656 -0.00000 0.00000 -0.00001 -0.00001 -3.09657 D38 0.04158 -0.00000 0.00000 -0.00000 -0.00000 0.04158 D39 2.78963 0.00000 0.00000 0.00010 0.00010 2.78972 D40 0.39763 -0.00000 0.00000 -0.00008 -0.00008 0.39755 D41 -0.40035 0.00000 0.00000 0.00013 0.00013 -0.40022 D42 -2.79235 -0.00000 0.00000 -0.00005 -0.00005 -2.79240 D43 0.00086 -0.00000 0.00000 -0.00001 -0.00001 0.00085 D44 -3.13939 -0.00000 0.00000 -0.00001 -0.00001 -3.13940 D45 -3.13727 -0.00000 0.00000 -0.00002 -0.00002 -3.13728 D46 0.00567 -0.00000 0.00000 -0.00002 -0.00002 0.00565 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002237 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-1.230037D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4446 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5134 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.354 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4798 -DE/DX = 0.0 ! ! R7 R(3,17) 1.2119 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3985 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3987 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3817 -DE/DX = 0.0 ! ! R11 R(5,16) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4033 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0846 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4026 -DE/DX = 0.0 ! ! R15 R(7,12) 1.3876 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3834 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0846 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0815 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0087 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0087 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0924 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0916 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,18) 107.6935 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.6905 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.6857 -DE/DX = 0.0 ! ! A4 A(18,1,22) 112.0153 -DE/DX = 0.0 ! ! A5 A(18,1,23) 112.0133 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.6556 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9257 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.7083 -DE/DX = 0.0 ! ! A9 A(2,3,17) 122.725 -DE/DX = 0.0 ! ! A10 A(4,3,17) 124.5668 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.4828 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.9609 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.5562 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9778 -DE/DX = 0.0 ! ! A15 A(4,5,16) 118.546 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.4762 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4761 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.9947 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.529 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.6024 -DE/DX = 0.0 ! ! A21 A(6,7,12) 120.653 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.6882 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.5875 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.5047 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.9075 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.7999 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.4915 -DE/DX = 0.0 ! ! A28 A(8,9,10) 119.7086 -DE/DX = 0.0 ! ! A29 A(7,12,13) 116.4003 -DE/DX = 0.0 ! ! A30 A(7,12,14) 116.3593 -DE/DX = 0.0 ! ! A31 A(13,12,14) 112.9631 -DE/DX = 0.0 ! ! A32 A(1,18,19) 109.6547 -DE/DX = 0.0 ! ! A33 A(1,18,20) 111.0778 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.0828 -DE/DX = 0.0 ! ! A35 A(19,18,20) 108.2409 -DE/DX = 0.0 ! ! A36 A(19,18,21) 108.2396 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.4538 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 179.9328 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -58.5138 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 58.3845 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -179.9935 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) -60.3983 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) 60.4097 -DE/DX = 0.0 ! ! D7 D(22,1,18,19) 60.5467 -DE/DX = 0.0 ! ! D8 D(22,1,18,20) -179.8581 -DE/DX = 0.0 ! ! D9 D(22,1,18,21) -59.0501 -DE/DX = 0.0 ! ! D10 D(23,1,18,19) -60.5408 -DE/DX = 0.0 ! ! D11 D(23,1,18,20) 59.0544 -DE/DX = 0.0 ! ! D12 D(23,1,18,21) 179.8624 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9438 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) 0.0567 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.91 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) -0.173 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) -0.0905 -DE/DX = 0.0 ! ! D18 D(17,3,4,9) 179.8264 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.9136 -DE/DX = 0.0 ! ! D20 D(3,4,5,16) -0.0159 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) -0.007 -DE/DX = 0.0 ! ! D22 D(9,4,5,16) -179.9366 -DE/DX = 0.0 ! ! D23 D(3,4,9,8) -179.8936 -DE/DX = 0.0 ! ! D24 D(3,4,9,10) 0.0298 -DE/DX = 0.0 ! ! D25 D(5,4,9,8) 0.0233 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) 179.9467 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0813 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 179.745 -DE/DX = 0.0 ! ! D29 D(16,5,6,7) 179.8469 -DE/DX = 0.0 ! ! D30 D(16,5,6,15) -0.3269 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.1507 -DE/DX = 0.0 ! ! D32 D(5,6,7,12) 177.4373 -DE/DX = 0.0 ! ! D33 D(15,6,7,8) -179.6764 -DE/DX = 0.0 ! ! D34 D(15,6,7,12) -2.3897 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -0.1347 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) 179.668 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) -177.4204 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) 2.3823 -DE/DX = 0.0 ! ! D39 D(6,7,12,13) 159.8394 -DE/DX = 0.0 ! ! D40 D(6,7,12,14) 22.7777 -DE/DX = 0.0 ! ! D41 D(8,7,12,13) -22.9308 -DE/DX = 0.0 ! ! D42 D(8,7,12,14) -159.9925 -DE/DX = 0.0 ! ! D43 D(7,8,9,4) 0.0489 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) -179.8743 -DE/DX = 0.0 ! ! D45 D(11,8,9,4) -179.753 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) 0.3238 -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 0.138015D+01 0.350798D+01 0.117014D+02 x -0.688273D+00 -0.174941D+01 -0.583542D+01 y 0.362482D+00 0.921338D+00 0.307325D+01 z 0.114004D+01 0.289769D+01 0.966565D+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 0.129624D+03 0.192083D+02 0.213721D+02 aniso 0.984335D+02 0.145863D+02 0.162295D+02 xx 0.126069D+03 0.186816D+02 0.207860D+02 yx -0.426909D+00 -0.632614D-01 -0.703878D-01 yy 0.759184D+02 0.112499D+02 0.125173D+02 zx 0.118372D+02 0.175410D+01 0.195170D+01 zy 0.125871D+01 0.186522D+00 0.207533D+00 zz 0.186884D+03 0.276934D+02 0.308131D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09172896 0.01962734 -0.08877279 8 1.41878603 -0.65157079 2.08396675 6 3.94691475 -0.74806444 1.70215388 6 5.36136379 -1.44880687 4.01030491 6 7.99499144 -1.61944087 3.87154050 6 9.41239315 -2.26280545 5.96792631 6 8.23113269 -2.75703075 8.29007665 6 5.58971899 -2.58939987 8.43107721 6 4.18332350 -1.94475684 6.32375708 1 2.14820379 -1.81955143 6.46382709 1 4.64712606 -2.97577330 10.20967264 7 9.63809208 -3.50083599 10.37412322 1 8.82190345 -3.25532034 12.07908529 1 11.48541519 -3.03100768 10.35944554 1 11.45278215 -2.39400221 5.82427990 1 8.90663356 -1.23367150 2.08144791 8 4.91054498 -0.30171891 -0.32695973 6 -2.83322668 0.02224997 0.72587192 1 -4.03342244 0.52364659 -0.87716545 1 -3.40720367 -1.83918277 1.40491344 1 -3.15888015 1.39527734 2.23064666 1 0.51454042 1.86983954 -0.76912128 1 0.26711099 -1.34755819 -1.59068077 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.138015D+01 0.350798D+01 0.117014D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.138015D+01 0.350798D+01 0.117014D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129624D+03 0.192083D+02 0.213721D+02 aniso 0.984335D+02 0.145863D+02 0.162295D+02 xx 0.151171D+03 0.224013D+02 0.249248D+02 yx -0.134656D+02 -0.199539D+01 -0.222018D+01 yy 0.826897D+02 0.122534D+02 0.136337D+02 zx 0.297673D+02 0.441105D+01 0.490796D+01 zy -0.225056D+02 -0.333499D+01 -0.371067D+01 zz 0.155011D+03 0.229702D+02 0.255578D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C9H11N1O2\BESSELMAN\25- Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C9H11O2N UW-Bootcamp ethyl 4-aminobenzoate\\0,1\C,-0. 0177578061,-0.0058257148,-0.0657389466\O,0.0738474835,0.0117183114,1.3 759066136\C,1.3265660893,0.0054794079,1.8895907724\C,1.3374028101,0.02 31534445,3.3691812628\C,2.5713912872,0.0169473696,4.0272508861\C,2.641 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Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 3 hours 41 minutes 43.1 seconds. Elapsed time: 0 days 0 hours 18 minutes 30.1 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:23:24 2021.