Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611580/Gau-19139.inp" -scrdir="/scratch/webmo-13362/611580/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19140. 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 11-May-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 benzocaine radical cation ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 N 11 B15 10 A14 9 D13 0 H 16 B16 11 A15 10 D14 0 H 16 B17 11 A16 10 D15 0 H 10 B18 11 A17 12 D16 0 H 9 B19 10 A18 11 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53416 B2 1.11466 B3 1.11465 B4 1.11464 B5 1.41525 B6 1.37466 B7 1.36439 B8 1.34528 B9 1.34266 B10 1.34362 B11 1.34357 B12 1.34479 B13 1.10368 B14 1.10399 B15 1.37781 B16 1.01946 B17 1.01949 B18 1.10405 B19 1.10389 B20 1.21339 B21 1.11809 B22 1.11808 A1 110.93716 A2 111.06816 A3 111.05868 A4 108.59805 A5 117.72865 A6 121.8397 A7 120.76226 A8 119.92681 A9 121.11605 A10 118.43629 A11 119.46068 A12 122.12216 A13 119.3565 A14 120.76797 A15 114.61379 A16 114.58063 A17 119.54631 A18 117.83388 A19 119.34865 A20 109.831 A21 109.78775 D1 119.91525 D2 -119.91684 D3 179.90309 D4 179.69978 D5 -179.93879 D6 179.98516 D7 -179.99488 D8 0.07128 D9 -0.22915 D10 0.06004 D11 179.92423 D12 179.92225 D13 -179.86489 D14 155.30733 D15 23.80466 D16 179.80768 D17 -179.94434 D18 -0.06912 D19 60.37788 D20 -60.55992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 estimate D2E/DX2 ! ! R2 R(1,6) 1.4153 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) 1.1147 estimate D2E/DX2 ! ! R6 R(2,4) 1.1146 estimate D2E/DX2 ! ! R7 R(2,5) 1.1146 estimate D2E/DX2 ! ! R8 R(6,7) 1.3747 estimate D2E/DX2 ! ! R9 R(7,8) 1.3644 estimate D2E/DX2 ! ! R10 R(7,21) 1.2134 estimate D2E/DX2 ! ! R11 R(8,9) 1.3453 estimate D2E/DX2 ! ! R12 R(8,13) 1.3448 estimate D2E/DX2 ! ! R13 R(9,10) 1.3427 estimate D2E/DX2 ! ! R14 R(9,20) 1.1039 estimate D2E/DX2 ! ! R15 R(10,11) 1.3436 estimate D2E/DX2 ! ! R16 R(10,19) 1.1041 estimate D2E/DX2 ! ! R17 R(11,12) 1.3436 estimate D2E/DX2 ! ! R18 R(11,16) 1.3778 estimate D2E/DX2 ! ! R19 R(12,13) 1.3426 estimate D2E/DX2 ! ! R20 R(12,15) 1.104 estimate D2E/DX2 ! ! R21 R(13,14) 1.1037 estimate D2E/DX2 ! ! R22 R(16,17) 1.0195 estimate D2E/DX2 ! ! R23 R(16,18) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.598 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.831 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.7878 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.3403 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.371 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.89 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9372 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.0682 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.0587 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.8301 estimate D2E/DX2 ! ! A11 A(3,2,5) 107.8364 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.9661 estimate D2E/DX2 ! ! A13 A(1,6,7) 117.7287 estimate D2E/DX2 ! ! A14 A(6,7,8) 121.8397 estimate D2E/DX2 ! ! A15 A(6,7,21) 118.8116 estimate D2E/DX2 ! ! A16 A(8,7,21) 119.3487 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.7623 estimate D2E/DX2 ! ! A18 A(7,8,13) 119.777 estimate D2E/DX2 ! ! A19 A(9,8,13) 119.4607 estimate D2E/DX2 ! ! A20 A(8,9,10) 119.9268 estimate D2E/DX2 ! ! A21 A(8,9,20) 122.2393 estimate D2E/DX2 ! ! A22 A(10,9,20) 117.8339 estimate D2E/DX2 ! ! A23 A(9,10,11) 121.116 estimate D2E/DX2 ! ! A24 A(9,10,19) 119.3376 estimate D2E/DX2 ! ! A25 A(11,10,19) 119.5463 estimate D2E/DX2 ! ! A26 A(10,11,12) 118.4363 estimate D2E/DX2 ! ! A27 A(10,11,16) 120.768 estimate D2E/DX2 ! ! A28 A(12,11,16) 120.7947 estimate D2E/DX2 ! ! A29 A(11,12,13) 121.0743 estimate D2E/DX2 ! ! A30 A(11,12,15) 119.5691 estimate D2E/DX2 ! ! A31 A(13,12,15) 119.3565 estimate D2E/DX2 ! ! A32 A(8,13,12) 119.9853 estimate D2E/DX2 ! ! A33 A(8,13,14) 122.1222 estimate D2E/DX2 ! ! A34 A(12,13,14) 117.8925 estimate D2E/DX2 ! ! A35 A(11,16,17) 114.6138 estimate D2E/DX2 ! ! A36 A(11,16,18) 114.5806 estimate D2E/DX2 ! ! A37 A(17,16,18) 111.9993 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9031 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1817 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9863 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.3779 estimate D2E/DX2 ! ! D5 D(22,1,2,4) -179.7069 estimate D2E/DX2 ! ! D6 D(22,1,2,5) -59.539 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.5599 estimate D2E/DX2 ! ! D8 D(23,1,2,4) 59.3553 estimate D2E/DX2 ! ! D9 D(23,1,2,5) 179.5232 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.6998 estimate D2E/DX2 ! ! D11 D(22,1,6,7) -60.4686 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 59.9026 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -179.9388 estimate D2E/DX2 ! ! D14 D(1,6,7,21) 0.1152 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 179.9852 estimate D2E/DX2 ! ! D16 D(6,7,8,13) -0.0699 estimate D2E/DX2 ! ! D17 D(21,7,8,9) -0.0691 estimate D2E/DX2 ! ! D18 D(21,7,8,13) 179.8758 estimate D2E/DX2 ! ! D19 D(7,8,9,10) -179.9949 estimate D2E/DX2 ! ! D20 D(7,8,9,20) 0.0215 estimate D2E/DX2 ! ! D21 D(13,8,9,10) 0.06 estimate D2E/DX2 ! ! D22 D(13,8,9,20) -179.9236 estimate D2E/DX2 ! ! D23 D(7,8,13,12) -179.9745 estimate D2E/DX2 ! ! D24 D(7,8,13,14) -0.0214 estimate D2E/DX2 ! ! D25 D(9,8,13,12) -0.0288 estimate D2E/DX2 ! ! D26 D(9,8,13,14) 179.9242 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0713 estimate D2E/DX2 ! ! D28 D(8,9,10,19) -179.9655 estimate D2E/DX2 ! ! D29 D(20,9,10,11) -179.9443 estimate D2E/DX2 ! ! D30 D(20,9,10,19) 0.0189 estimate D2E/DX2 ! ! D31 D(9,10,11,12) -0.2292 estimate D2E/DX2 ! ! D32 D(9,10,11,16) -179.8649 estimate D2E/DX2 ! ! D33 D(19,10,11,12) 179.8077 estimate D2E/DX2 ! ! D34 D(19,10,11,16) 0.1719 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.2608 estimate D2E/DX2 ! ! D36 D(10,11,12,15) -179.7962 estimate D2E/DX2 ! ! D37 D(16,11,12,13) 179.8965 estimate D2E/DX2 ! ! D38 D(16,11,12,15) -0.1606 estimate D2E/DX2 ! ! D39 D(10,11,16,17) 155.3073 estimate D2E/DX2 ! ! D40 D(10,11,16,18) 23.8047 estimate D2E/DX2 ! ! D41 D(12,11,16,17) -24.3198 estimate D2E/DX2 ! ! D42 D(12,11,16,18) -155.8225 estimate D2E/DX2 ! ! D43 D(11,12,13,8) -0.1347 estimate D2E/DX2 ! ! D44 D(11,12,13,14) 179.9103 estimate D2E/DX2 ! ! D45 D(15,12,13,8) 179.9223 estimate D2E/DX2 ! ! D46 D(15,12,13,14) -0.0328 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 6 0 0.000000 0.000000 1.534158 3 1 0 1.041061 0.000000 1.932475 4 1 0 -0.518735 0.901552 1.934849 5 1 0 -0.518790 -0.901590 1.934675 6 8 0 -1.341344 -0.002269 -0.451362 7 6 0 -1.559499 0.003738 -1.808590 8 6 0 -2.818115 0.003360 -2.335307 9 6 0 -3.006595 0.009614 -3.667305 10 6 0 -4.252601 0.009237 -4.167522 11 6 0 -5.325504 0.004117 -3.358724 12 6 0 -5.125180 -0.005376 -2.030206 13 6 0 -3.884795 -0.004454 -1.516407 14 1 0 -3.781072 -0.011023 -0.417628 15 1 0 -5.993420 -0.013127 -1.348381 16 7 0 -6.600981 0.000974 -3.879802 17 1 0 -7.311240 -0.389764 -3.261620 18 1 0 -6.671550 -0.371575 -4.826152 19 1 0 -4.396032 0.013823 -5.262206 20 1 0 -2.164612 0.014886 -4.381171 21 8 0 -0.602595 0.008523 -2.554657 22 1 0 0.519871 -0.914317 -0.379307 23 1 0 0.517103 0.916211 -0.378512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534158 0.000000 3 H 2.195055 1.114659 0.000000 4 H 2.196707 1.114645 1.801601 0.000000 5 H 2.196582 1.114639 1.801667 1.803142 0.000000 6 O 1.415251 2.396143 3.370243 2.680966 2.679281 7 C 2.388105 3.688633 4.556149 3.987806 3.989326 8 C 3.659979 4.786914 5.753887 4.932355 4.933414 9 C 4.742239 6.007906 6.909497 6.194283 6.196906 10 C 5.954237 7.112936 8.076689 7.209502 7.211640 11 C 6.296192 7.231964 8.278282 7.206410 7.207279 12 C 5.512643 6.242771 7.329761 6.145203 6.143477 13 C 4.170269 4.939393 6.013225 4.905342 4.903551 14 H 3.804082 4.255126 5.364333 4.124292 4.119335 15 H 6.143239 6.650585 7.761965 6.448908 6.445106 16 N 7.656750 8.537208 9.601218 8.462561 8.462613 17 H 8.015255 8.752465 9.843347 8.649215 8.567428 18 H 8.242536 9.225031 10.261651 9.229796 9.156755 19 H 6.856829 8.094187 9.018071 8.223084 8.225940 20 H 4.886760 6.298959 7.080868 6.586896 6.590794 21 O 2.624779 4.132990 4.778706 4.578231 4.581422 22 H 1.118086 2.183482 2.540069 3.119519 2.536433 23 H 1.118083 2.182922 2.540598 2.534722 3.119024 6 7 8 9 10 6 O 0.000000 7 C 1.374662 0.000000 8 C 2.393770 1.364385 0.000000 9 C 3.621532 2.355620 1.345282 0.000000 10 C 4.720741 3.580138 2.326971 1.342664 0.000000 11 C 4.932173 4.072556 2.708207 2.339358 1.343616 12 C 4.100021 3.572573 2.327167 2.677446 2.308620 13 C 2.757439 2.343596 1.344791 2.323316 2.676542 14 H 2.439976 2.621141 2.145922 3.340755 3.779478 15 H 4.737781 4.457772 3.325185 3.781409 3.313383 16 N 6.278375 5.450365 4.086018 3.600673 2.365955 17 H 6.609642 5.945475 4.604430 4.342126 3.214831 18 H 6.905525 5.948076 4.603678 3.862658 2.535770 19 H 5.698737 4.469171 3.325157 2.115245 1.104050 20 H 4.015154 2.642813 2.147734 1.103888 2.098899 21 O 2.229286 1.213385 2.226358 2.649000 3.990473 22 H 2.073921 2.685043 3.976207 4.909230 6.162793 23 H 2.074304 2.681418 3.973163 4.904541 6.158675 11 12 13 14 15 11 C 0.000000 12 C 1.343569 0.000000 13 C 2.338770 1.342588 0.000000 14 H 3.321979 2.099302 1.103684 0.000000 15 H 2.118464 1.103987 2.115326 2.400164 0.000000 16 N 1.377815 2.366228 3.600463 4.465276 2.603349 17 H 2.026750 2.538306 3.864551 4.549047 2.353506 18 H 2.026408 3.216003 4.342257 5.283933 3.561354 19 H 2.118315 3.313283 3.780570 4.883516 4.227340 20 H 3.322162 3.780530 3.341598 4.280571 4.884503 21 O 4.790868 4.552913 3.442524 3.830142 5.524180 22 H 6.624867 5.951323 4.639174 4.394942 6.646368 23 H 6.621906 5.950863 4.638873 4.397226 6.647648 16 17 18 19 20 16 N 0.000000 17 H 1.019457 0.000000 18 H 1.019486 1.690354 0.000000 19 H 2.602500 3.558604 2.348756 0.000000 20 H 4.464632 5.282511 4.545311 2.399054 0.000000 21 O 6.143021 6.757540 6.491254 4.660581 2.403350 22 H 7.987350 8.361172 8.472635 6.990726 4.907625 23 H 7.985225 8.443983 8.550826 6.985962 4.901557 21 22 23 21 O 0.000000 22 H 2.616049 0.000000 23 H 2.610216 1.830531 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.403432 0.088307 0.012553 2 6 0 -4.305233 -1.152792 0.004210 3 1 0 -5.381565 -0.863143 0.013027 4 1 0 -4.125933 -1.772268 -0.904930 5 1 0 -4.116160 -1.791274 0.898085 6 8 0 -2.052985 -0.334943 0.003125 7 6 0 -1.078736 0.634868 0.002198 8 6 0 0.249071 0.321221 -0.007838 9 6 0 1.184482 1.288066 -0.008836 10 6 0 2.486510 0.960393 -0.018884 11 6 0 2.879069 -0.324554 -0.029482 12 6 0 1.936139 -1.281655 -0.025101 13 6 0 0.630672 -0.968268 -0.015731 14 1 0 -0.099082 -1.796262 -0.014044 15 1 0 2.237780 -2.343622 -0.030218 16 7 0 4.217216 -0.652701 -0.036962 17 1 0 4.430509 -1.574389 0.342894 18 1 0 4.832572 0.067449 0.339963 19 1 0 3.245990 1.761715 -0.019030 20 1 0 0.922929 2.360494 -0.001343 21 8 0 -1.414326 1.800885 0.011566 22 1 0 -3.596153 0.691017 0.934353 23 1 0 -3.604153 0.708152 -0.896080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8635353 0.4521209 0.3926563 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 43 beta electrons nuclear repulsion energy 676.5438161054 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -554.644605554 A.U. after 24 cycles NFock= 24 Conv=0.26D-08 -V/T= 2.0024 = 0.0000 = 0.0000 = 0.5000 = 0.7664 S= 0.5082 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7664, after 0.7502 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: 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) 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 2-A. Alpha occ. eigenvalues -- -19.30252 -19.26052 -14.57880 -10.44369 -10.43282 Alpha occ. eigenvalues -- -10.38039 -10.37366 -10.37054 -10.36336 -10.36330 Alpha occ. eigenvalues -- -10.34460 -10.27198 -1.25126 -1.17146 -1.16548 Alpha occ. eigenvalues -- -1.08763 -0.98588 -0.96693 -0.88870 -0.84414 Alpha occ. eigenvalues -- -0.83614 -0.77190 -0.74738 -0.73755 -0.71911 Alpha occ. eigenvalues -- -0.68258 -0.66283 -0.64301 -0.63255 -0.62311 Alpha occ. eigenvalues -- -0.61954 -0.61013 -0.58379 -0.57399 -0.54770 Alpha occ. eigenvalues -- -0.53266 -0.53093 -0.49454 -0.47921 -0.46683 Alpha occ. eigenvalues -- -0.46308 -0.44979 -0.43070 -0.42782 Alpha virt. eigenvalues -- -0.23207 -0.20309 -0.15617 -0.12163 -0.11995 Alpha virt. eigenvalues -- -0.11465 -0.10477 -0.08270 -0.07901 -0.07742 Alpha virt. eigenvalues -- -0.06175 -0.05812 -0.05559 -0.05042 -0.04475 Alpha virt. eigenvalues -- -0.03213 -0.02842 -0.02219 -0.01556 -0.01061 Alpha virt. eigenvalues -- -0.00485 -0.00343 -0.00040 0.00643 0.01225 Alpha virt. eigenvalues -- 0.01504 0.02038 0.02414 0.02918 0.02927 Alpha virt. eigenvalues -- 0.03408 0.04823 0.05319 0.05553 0.06280 Alpha virt. eigenvalues -- 0.06952 0.07474 0.07723 0.07916 0.08643 Alpha virt. eigenvalues -- 0.08744 0.09222 0.09431 0.10275 0.10463 Alpha virt. eigenvalues -- 0.10634 0.11651 0.11992 0.12632 0.13068 Alpha virt. eigenvalues -- 0.13699 0.13855 0.14449 0.14639 0.15449 Alpha virt. eigenvalues -- 0.16498 0.16891 0.17435 0.18043 0.18718 Alpha virt. eigenvalues -- 0.19436 0.19640 0.20396 0.21317 0.23147 Alpha virt. eigenvalues -- 0.23794 0.25561 0.27304 0.28220 0.29560 Alpha virt. eigenvalues -- 0.31097 0.32132 0.32510 0.34192 0.34295 Alpha virt. eigenvalues -- 0.34898 0.35563 0.35699 0.36223 0.37163 Alpha virt. eigenvalues -- 0.37911 0.38812 0.40476 0.41464 0.42010 Alpha virt. eigenvalues -- 0.42380 0.42943 0.43411 0.43694 0.45014 Alpha virt. eigenvalues -- 0.45592 0.46172 0.47647 0.48545 0.48840 Alpha virt. eigenvalues -- 0.49607 0.49799 0.51062 0.51443 0.52284 Alpha virt. eigenvalues -- 0.53246 0.53586 0.54055 0.55832 0.56997 Alpha virt. eigenvalues -- 0.57533 0.57653 0.58278 0.59452 0.59542 Alpha virt. eigenvalues -- 0.60584 0.61902 0.62344 0.63384 0.64338 Alpha virt. eigenvalues -- 0.65287 0.66591 0.66796 0.68162 0.68581 Alpha virt. eigenvalues -- 0.69347 0.70443 0.70965 0.72296 0.73946 Alpha virt. eigenvalues -- 0.76465 0.79357 0.80209 0.81532 0.83597 Alpha virt. eigenvalues -- 0.83949 0.85042 0.86386 0.86704 0.87724 Alpha virt. eigenvalues -- 0.90162 0.94105 0.94186 0.96705 0.97849 Alpha virt. eigenvalues -- 0.99924 1.00343 1.00523 1.02181 1.02915 Alpha virt. eigenvalues -- 1.05693 1.05958 1.07251 1.07735 1.09569 Alpha virt. eigenvalues -- 1.10889 1.11450 1.12983 1.13327 1.14693 Alpha virt. eigenvalues -- 1.16675 1.17866 1.18223 1.20225 1.21257 Alpha virt. eigenvalues -- 1.22196 1.24569 1.26009 1.27695 1.28185 Alpha virt. eigenvalues -- 1.30549 1.31387 1.34833 1.34951 1.38154 Alpha virt. eigenvalues -- 1.39026 1.42631 1.43459 1.44439 1.46622 Alpha virt. eigenvalues -- 1.48664 1.51501 1.53653 1.55253 1.55808 Alpha virt. eigenvalues -- 1.59320 1.60696 1.61080 1.61298 1.63381 Alpha virt. eigenvalues -- 1.65032 1.66573 1.67863 1.69013 1.71166 Alpha virt. eigenvalues -- 1.74158 1.78247 1.80215 1.81210 1.81349 Alpha virt. eigenvalues -- 1.83424 1.86457 1.93631 1.95792 1.96262 Alpha virt. eigenvalues -- 2.00562 2.01433 2.04816 2.07745 2.08837 Alpha virt. eigenvalues -- 2.09329 2.09790 2.14154 2.14974 2.19114 Alpha virt. eigenvalues -- 2.21443 2.25573 2.27497 2.31894 2.32879 Alpha virt. eigenvalues -- 2.35205 2.36843 2.37529 2.38870 2.40864 Alpha virt. eigenvalues -- 2.44186 2.47492 2.50361 2.51093 2.55028 Alpha virt. eigenvalues -- 2.56753 2.57499 2.58766 2.59108 2.60805 Alpha virt. eigenvalues -- 2.61652 2.63368 2.64541 2.66305 2.66781 Alpha virt. eigenvalues -- 2.67793 2.70573 2.71421 2.77663 2.78307 Alpha virt. eigenvalues -- 2.80763 2.86102 2.89777 2.90211 2.91690 Alpha virt. eigenvalues -- 2.96943 2.97134 3.01041 3.02503 3.04110 Alpha virt. eigenvalues -- 3.06948 3.09311 3.09633 3.10270 3.10731 Alpha virt. eigenvalues -- 3.12695 3.14914 3.19666 3.20242 3.21600 Alpha virt. eigenvalues -- 3.22150 3.24304 3.25448 3.28071 3.29679 Alpha virt. eigenvalues -- 3.29860 3.31892 3.32324 3.32769 3.37372 Alpha virt. eigenvalues -- 3.38629 3.39259 3.42422 3.42857 3.44822 Alpha virt. eigenvalues -- 3.45524 3.47025 3.48022 3.48336 3.49408 Alpha virt. eigenvalues -- 3.52021 3.54216 3.56664 3.59777 3.61549 Alpha virt. eigenvalues -- 3.62779 3.67222 3.69444 3.72211 3.74645 Alpha virt. eigenvalues -- 3.76146 3.76813 3.80237 3.83048 3.84538 Alpha virt. eigenvalues -- 3.88794 3.92642 3.94575 4.03203 4.06228 Alpha virt. eigenvalues -- 4.06766 4.07479 4.09423 4.28360 4.32295 Alpha virt. eigenvalues -- 4.41048 4.59283 4.65278 4.72575 4.74586 Alpha virt. eigenvalues -- 4.78378 4.79544 4.84133 4.87090 4.92271 Alpha virt. eigenvalues -- 4.92772 5.12178 5.22005 5.23738 5.30343 Alpha virt. eigenvalues -- 5.34484 5.78979 6.00244 6.62788 6.78091 Alpha virt. eigenvalues -- 6.80836 6.89200 6.93481 6.98250 7.09457 Alpha virt. eigenvalues -- 7.15468 7.38440 7.41727 23.48012 23.77677 Alpha virt. eigenvalues -- 23.88979 23.95097 23.98580 24.04720 24.06902 Alpha virt. eigenvalues -- 24.09182 24.15201 35.46893 49.88107 49.93433 Beta occ. eigenvalues -- -19.30250 -19.25709 -14.57057 -10.44463 -10.43119 Beta occ. eigenvalues -- -10.37597 -10.37135 -10.36871 -10.36420 -10.36408 Beta occ. eigenvalues -- -10.34453 -10.27198 -1.24865 -1.16201 -1.15816 Beta occ. eigenvalues -- -1.07930 -0.97439 -0.96377 -0.88719 -0.84075 Beta occ. eigenvalues -- -0.83269 -0.76995 -0.74457 -0.73266 -0.71635 Beta occ. eigenvalues -- -0.68134 -0.65910 -0.63048 -0.63023 -0.61900 Beta occ. eigenvalues -- -0.60936 -0.60332 -0.58138 -0.55845 -0.54633 Beta occ. eigenvalues -- -0.52986 -0.50628 -0.49439 -0.47248 -0.46270 Beta occ. eigenvalues -- -0.46044 -0.42721 -0.42463 Beta virt. eigenvalues -- -0.37001 -0.21541 -0.19346 -0.15408 -0.12006 Beta virt. eigenvalues -- -0.11822 -0.10782 -0.10328 -0.08208 -0.07746 Beta virt. eigenvalues -- -0.07453 -0.05860 -0.05737 -0.05487 -0.04928 Beta virt. eigenvalues -- -0.04399 -0.03054 -0.02763 -0.02164 -0.01487 Beta virt. eigenvalues -- -0.01010 -0.00455 -0.00284 0.00030 0.01021 Beta virt. eigenvalues -- 0.01638 0.01782 0.02305 0.02654 0.02946 Beta virt. eigenvalues -- 0.03087 0.03471 0.04879 0.05394 0.05646 Beta virt. eigenvalues -- 0.06376 0.07044 0.07567 0.07921 0.08002 Beta virt. eigenvalues -- 0.08691 0.08816 0.09303 0.09517 0.10332 Beta virt. eigenvalues -- 0.10543 0.10711 0.11706 0.12152 0.12744 Beta virt. eigenvalues -- 0.13194 0.13817 0.13947 0.14607 0.14846 Beta virt. eigenvalues -- 0.15575 0.16550 0.16949 0.17501 0.18094 Beta virt. eigenvalues -- 0.18842 0.19517 0.19812 0.20532 0.21479 Beta virt. eigenvalues -- 0.23188 0.23866 0.25680 0.27579 0.28308 Beta virt. eigenvalues -- 0.29937 0.31124 0.32216 0.32697 0.34247 Beta virt. eigenvalues -- 0.34954 0.35227 0.35754 0.35959 0.36410 Beta virt. eigenvalues -- 0.37305 0.38277 0.39094 0.40689 0.41564 Beta virt. eigenvalues -- 0.42177 0.42602 0.43070 0.43757 0.44030 Beta virt. eigenvalues -- 0.45350 0.46061 0.46288 0.47865 0.48642 Beta virt. eigenvalues -- 0.49195 0.49750 0.49949 0.51417 0.51696 Beta virt. eigenvalues -- 0.52420 0.53500 0.53745 0.54125 0.56113 Beta virt. eigenvalues -- 0.57308 0.57824 0.57947 0.58398 0.59624 Beta virt. eigenvalues -- 0.59673 0.60819 0.62038 0.62709 0.64215 Beta virt. eigenvalues -- 0.64922 0.65779 0.67022 0.67211 0.68268 Beta virt. eigenvalues -- 0.68717 0.69516 0.70804 0.71125 0.72452 Beta virt. eigenvalues -- 0.74077 0.76702 0.79625 0.80286 0.81663 Beta virt. eigenvalues -- 0.83673 0.84055 0.85339 0.86672 0.86996 Beta virt. eigenvalues -- 0.87993 0.90366 0.94396 0.94551 0.96914 Beta virt. eigenvalues -- 0.98179 1.00078 1.00544 1.01109 1.02363 Beta virt. eigenvalues -- 1.03114 1.05837 1.06340 1.07865 1.07966 Beta virt. eigenvalues -- 1.09876 1.11008 1.11782 1.13195 1.13532 Beta virt. eigenvalues -- 1.14878 1.16881 1.18140 1.18443 1.20339 Beta virt. eigenvalues -- 1.21494 1.22340 1.25073 1.26307 1.28011 Beta virt. eigenvalues -- 1.28479 1.30800 1.32110 1.34848 1.35074 Beta virt. eigenvalues -- 1.38343 1.39214 1.42915 1.43618 1.44654 Beta virt. eigenvalues -- 1.46838 1.48970 1.51679 1.53780 1.55631 Beta virt. eigenvalues -- 1.56205 1.59647 1.60872 1.61131 1.61496 Beta virt. eigenvalues -- 1.63659 1.65234 1.66846 1.68073 1.69170 Beta virt. eigenvalues -- 1.71437 1.74498 1.78409 1.80627 1.81462 Beta virt. eigenvalues -- 1.81593 1.83823 1.86833 1.94265 1.96093 Beta virt. eigenvalues -- 1.96336 2.00820 2.01496 2.04904 2.08067 Beta virt. eigenvalues -- 2.08926 2.09359 2.09830 2.14249 2.15201 Beta virt. eigenvalues -- 2.19156 2.21491 2.25611 2.27533 2.32023 Beta virt. eigenvalues -- 2.33039 2.35385 2.36873 2.37663 2.39016 Beta virt. eigenvalues -- 2.40943 2.44245 2.48227 2.50634 2.51223 Beta virt. eigenvalues -- 2.55441 2.56779 2.57718 2.58921 2.59701 Beta virt. eigenvalues -- 2.61007 2.61755 2.63502 2.64660 2.66739 Beta virt. eigenvalues -- 2.67175 2.68040 2.70926 2.71454 2.77995 Beta virt. eigenvalues -- 2.78482 2.81423 2.86418 2.90192 2.90510 Beta virt. eigenvalues -- 2.92082 2.97599 2.98140 3.01141 3.02731 Beta virt. eigenvalues -- 3.04296 3.07744 3.09476 3.09989 3.10629 Beta virt. eigenvalues -- 3.10934 3.12734 3.15625 3.19925 3.20292 Beta virt. eigenvalues -- 3.21876 3.22438 3.24427 3.25496 3.28240 Beta virt. eigenvalues -- 3.29736 3.30018 3.32052 3.32315 3.32921 Beta virt. eigenvalues -- 3.37463 3.38878 3.39587 3.42714 3.43271 Beta virt. eigenvalues -- 3.45412 3.45665 3.47317 3.48684 3.49225 Beta virt. eigenvalues -- 3.49763 3.52094 3.54307 3.56731 3.60620 Beta virt. eigenvalues -- 3.61763 3.62964 3.68143 3.69760 3.72445 Beta virt. eigenvalues -- 3.74795 3.76508 3.79551 3.80427 3.83540 Beta virt. eigenvalues -- 3.84792 3.88885 3.92734 3.94683 4.03237 Beta virt. eigenvalues -- 4.06280 4.06962 4.07493 4.09960 4.28987 Beta virt. eigenvalues -- 4.32343 4.41218 4.59555 4.65973 4.72964 Beta virt. eigenvalues -- 4.77210 4.80181 4.81855 4.87056 4.87251 Beta virt. eigenvalues -- 4.92875 4.94078 5.12974 5.22737 5.24081 Beta virt. eigenvalues -- 5.30649 5.34669 5.79041 6.00479 6.63859 Beta virt. eigenvalues -- 6.79272 6.81518 6.89448 6.93586 6.98875 Beta virt. eigenvalues -- 7.09946 7.15765 7.38480 7.41733 23.48184 Beta virt. eigenvalues -- 23.77683 23.89000 23.95234 23.98765 24.05138 Beta virt. eigenvalues -- 24.06903 24.09260 24.15157 35.47761 49.88264 Beta virt. eigenvalues -- 49.93624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174306 0.063619 -0.040034 -0.033942 -0.033558 0.172987 2 C 0.063619 5.292303 0.403011 0.413860 0.413440 -0.100915 3 H -0.040034 0.403011 0.517776 -0.023446 -0.023506 0.010014 4 H -0.033942 0.413860 -0.023446 0.545510 -0.032621 0.000985 5 H -0.033558 0.413440 -0.023506 -0.032621 0.546263 0.001012 6 O 0.172987 -0.100915 0.010014 0.000985 0.001012 8.491538 7 C -0.113568 0.087859 0.005055 -0.009341 -0.009176 0.132966 8 C -0.100537 -0.034586 0.002082 0.005409 0.004738 -0.192811 9 C -0.087837 0.001178 0.000374 0.000192 0.000123 -0.178107 10 C 0.002372 -0.001008 -0.000018 -0.000193 -0.000171 -0.003721 11 C 0.001578 0.003053 -0.000012 0.000123 0.000095 0.007323 12 C -0.011541 -0.007649 0.000040 -0.000691 -0.000431 0.151605 13 C 0.067526 0.021872 -0.001523 -0.001314 -0.001159 0.177823 14 H -0.000504 0.000348 -0.000004 0.000032 0.000033 0.003217 15 H 0.000218 -0.000035 -0.000000 0.000000 0.000000 0.000238 16 N -0.000207 -0.000024 0.000000 -0.000000 0.000000 -0.000056 17 H 0.000003 -0.000001 -0.000000 0.000000 -0.000000 0.000002 18 H 0.000005 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000091 0.000002 -0.000000 0.000000 0.000000 0.000044 20 H -0.000051 -0.000173 -0.000000 0.000000 0.000000 0.000325 21 O -0.052332 0.012983 0.000282 -0.000196 -0.000189 -0.110161 22 H 0.431527 -0.038960 -0.002726 0.006150 -0.006956 -0.041435 23 H 0.432022 -0.039107 -0.002718 -0.006978 0.006146 -0.041214 7 8 9 10 11 12 1 C -0.113568 -0.100537 -0.087837 0.002372 0.001578 -0.011541 2 C 0.087859 -0.034586 0.001178 -0.001008 0.003053 -0.007649 3 H 0.005055 0.002082 0.000374 -0.000018 -0.000012 0.000040 4 H -0.009341 0.005409 0.000192 -0.000193 0.000123 -0.000691 5 H -0.009176 0.004738 0.000123 -0.000171 0.000095 -0.000431 6 O 0.132966 -0.192811 -0.178107 -0.003721 0.007323 0.151605 7 C 5.421494 0.036345 -1.168410 0.622817 -0.364924 0.378056 8 C 0.036345 6.459283 0.889084 -0.141610 -0.811708 -0.046176 9 C -1.168410 0.889084 10.661430 -3.069817 1.039967 -1.853818 10 C 0.622817 -0.141610 -3.069817 8.818689 -0.802374 1.058186 11 C -0.364924 -0.811708 1.039967 -0.802374 6.868622 -0.890427 12 C 0.378056 -0.046176 -1.853818 1.058186 -0.890427 10.996585 13 C -0.163758 -0.647806 -0.057382 -1.109838 0.861516 -4.281375 14 H -0.008093 -0.093441 -0.013296 0.005323 0.046434 -0.080375 15 H 0.001768 0.057919 0.000791 -0.045254 -0.198099 0.492040 16 N 0.009805 0.033517 0.026991 -0.041832 0.169891 -0.031784 17 H 0.000067 0.003336 -0.002426 0.027625 -0.037200 -0.014060 18 H 0.000283 0.002225 0.007103 -0.014354 -0.031120 0.026275 19 H 0.010953 0.064639 0.000312 0.530210 -0.212789 -0.039587 20 H -0.043935 -0.064911 0.496786 -0.084875 0.054182 -0.003304 21 O 0.461988 -0.142033 -0.153785 0.085717 -0.007030 0.061781 22 H -0.019914 0.022128 0.000890 -0.002569 0.000500 -0.002115 23 H -0.020157 0.022252 0.001030 -0.002561 0.000501 -0.002294 13 14 15 16 17 18 1 C 0.067526 -0.000504 0.000218 -0.000207 0.000003 0.000005 2 C 0.021872 0.000348 -0.000035 -0.000024 -0.000001 0.000000 3 H -0.001523 -0.000004 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001314 0.000032 0.000000 -0.000000 0.000000 -0.000000 5 H -0.001159 0.000033 0.000000 0.000000 -0.000000 -0.000000 6 O 0.177823 0.003217 0.000238 -0.000056 0.000002 0.000000 7 C -0.163758 -0.008093 0.001768 0.009805 0.000067 0.000283 8 C -0.647806 -0.093441 0.057919 0.033517 0.003336 0.002225 9 C -0.057382 -0.013296 0.000791 0.026991 -0.002426 0.007103 10 C -1.109838 0.005323 -0.045254 -0.041832 0.027625 -0.014354 11 C 0.861516 0.046434 -0.198099 0.169891 -0.037200 -0.031120 12 C -4.281375 -0.080375 0.492040 -0.031784 -0.014060 0.026275 13 C 11.372095 0.496962 0.039137 0.028113 0.009514 -0.002939 14 H 0.496962 0.481399 -0.006510 -0.000674 -0.000040 0.000025 15 H 0.039137 -0.006510 0.523389 -0.003357 0.006517 0.000032 16 N 0.028113 -0.000674 -0.003357 6.424201 0.355570 0.354904 17 H 0.009514 -0.000040 0.006517 0.355570 0.393719 -0.027564 18 H -0.002939 0.000025 0.000032 0.354904 -0.027564 0.393052 19 H -0.004075 0.000047 -0.000200 -0.002759 0.000017 0.006647 20 H -0.001487 -0.000177 0.000055 -0.000797 0.000023 -0.000034 21 O 0.012747 -0.000228 0.000008 0.000038 -0.000000 0.000000 22 H -0.004572 -0.000012 0.000000 -0.000001 -0.000000 0.000000 23 H -0.004687 -0.000016 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 1 C 0.000091 -0.000051 -0.052332 0.431527 0.432022 2 C 0.000002 -0.000173 0.012983 -0.038960 -0.039107 3 H -0.000000 -0.000000 0.000282 -0.002726 -0.002718 4 H 0.000000 0.000000 -0.000196 0.006150 -0.006978 5 H 0.000000 0.000000 -0.000189 -0.006956 0.006146 6 O 0.000044 0.000325 -0.110161 -0.041435 -0.041214 7 C 0.010953 -0.043935 0.461988 -0.019914 -0.020157 8 C 0.064639 -0.064911 -0.142033 0.022128 0.022252 9 C 0.000312 0.496786 -0.153785 0.000890 0.001030 10 C 0.530210 -0.084875 0.085717 -0.002569 -0.002561 11 C -0.212789 0.054182 -0.007030 0.000500 0.000501 12 C -0.039587 -0.003304 0.061781 -0.002115 -0.002294 13 C -0.004075 -0.001487 0.012747 -0.004572 -0.004687 14 H 0.000047 -0.000177 -0.000228 -0.000012 -0.000016 15 H -0.000200 0.000055 0.000008 0.000000 0.000000 16 N -0.002759 -0.000797 0.000038 -0.000001 -0.000000 17 H 0.000017 0.000023 -0.000000 -0.000000 -0.000000 18 H 0.006647 -0.000034 0.000000 0.000000 -0.000000 19 H 0.520722 -0.006131 -0.000005 0.000000 0.000000 20 H -0.006131 0.471243 0.007804 0.000008 0.000008 21 O -0.000005 0.007804 8.215229 -0.001015 -0.000885 22 H 0.000000 0.000008 -0.001015 0.543002 -0.034209 23 H 0.000000 0.000008 -0.000885 -0.034209 0.542212 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.007429 -0.002204 0.000106 -0.000385 -0.000070 -0.002165 2 C -0.002204 0.001273 -0.000034 0.000174 0.000323 0.000354 3 H 0.000106 -0.000034 -0.000048 -0.000004 0.000000 -0.000011 4 H -0.000385 0.000174 -0.000004 0.000898 -0.000172 0.000103 5 H -0.000070 0.000323 0.000000 -0.000172 0.000847 0.000087 6 O -0.002165 0.000354 -0.000011 0.000103 0.000087 -0.003237 7 C -0.002695 0.000831 -0.000020 0.000644 -0.000525 0.015592 8 C 0.003122 -0.000966 -0.000020 -0.000590 0.000588 -0.006646 9 C 0.000503 -0.000974 -0.000007 -0.000016 0.000028 -0.001209 10 C -0.000891 -0.000100 0.000000 0.000031 -0.000030 0.000419 11 C 0.000288 0.000196 -0.000000 -0.000023 0.000020 -0.000056 12 C -0.001174 -0.000474 0.000001 0.000158 -0.000150 -0.000310 13 C -0.000991 0.002319 0.000007 0.000038 -0.000127 -0.001089 14 H -0.000084 0.000041 0.000000 -0.000001 -0.000000 -0.000108 15 H -0.000005 -0.000006 -0.000000 -0.000000 0.000000 -0.000014 16 N -0.000008 -0.000002 0.000000 0.000000 -0.000000 -0.000013 17 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 19 H -0.000004 0.000001 0.000000 -0.000000 0.000000 -0.000001 20 H -0.000006 -0.000005 0.000000 -0.000000 -0.000000 -0.000039 21 O -0.001561 -0.000228 -0.000005 0.000010 0.000007 0.002286 22 H 0.000827 -0.000157 0.000001 0.000037 -0.000087 0.000139 23 H 0.002004 0.000070 0.000005 -0.000094 0.000036 -0.000004 7 8 9 10 11 12 1 C -0.002695 0.003122 0.000503 -0.000891 0.000288 -0.001174 2 C 0.000831 -0.000966 -0.000974 -0.000100 0.000196 -0.000474 3 H -0.000020 -0.000020 -0.000007 0.000000 -0.000000 0.000001 4 H 0.000644 -0.000590 -0.000016 0.000031 -0.000023 0.000158 5 H -0.000525 0.000588 0.000028 -0.000030 0.000020 -0.000150 6 O 0.015592 -0.006646 -0.001209 0.000419 -0.000056 -0.000310 7 C -0.019120 -0.041423 -0.099928 0.032958 -0.018019 0.021569 8 C -0.041423 0.409046 0.035206 -0.004857 -0.054905 -0.000474 9 C -0.099928 0.035206 0.247880 -0.197661 0.082483 -0.059953 10 C 0.032958 -0.004857 -0.197661 0.312701 -0.030294 0.030680 11 C -0.018019 -0.054905 0.082483 -0.030294 0.204294 -0.026906 12 C 0.021569 -0.000474 -0.059953 0.030680 -0.026906 0.352645 13 C 0.046895 -0.051738 -0.047437 -0.026321 0.048688 -0.168458 14 H -0.000832 -0.000602 0.000984 -0.000302 0.001049 -0.003420 15 H -0.000330 -0.000777 0.001074 -0.000973 0.006766 -0.003023 16 N 0.000308 0.003227 -0.000089 -0.012373 -0.066492 -0.012623 17 H 0.000049 0.000842 -0.002348 0.005619 0.000201 -0.001654 18 H 0.000071 0.000993 -0.005485 -0.000431 -0.000006 0.004236 19 H -0.000320 -0.000704 0.000242 -0.003794 0.005940 -0.001569 20 H -0.000796 -0.001808 0.005131 -0.002894 0.000953 -0.000039 21 O -0.005081 -0.011911 0.010933 0.000198 0.000297 0.001833 22 H 0.001646 -0.002011 -0.000176 0.000224 -0.000085 0.000279 23 H -0.002797 0.002394 0.000164 -0.000252 0.000082 -0.000299 13 14 15 16 17 18 1 C -0.000991 -0.000084 -0.000005 -0.000008 -0.000001 -0.000001 2 C 0.002319 0.000041 -0.000006 -0.000002 -0.000000 0.000000 3 H 0.000007 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 H 0.000038 -0.000001 -0.000000 0.000000 0.000000 -0.000000 5 H -0.000127 -0.000000 0.000000 -0.000000 -0.000000 0.000000 6 O -0.001089 -0.000108 -0.000014 -0.000013 -0.000000 0.000000 7 C 0.046895 -0.000832 -0.000330 0.000308 0.000049 0.000071 8 C -0.051738 -0.000602 -0.000777 0.003227 0.000842 0.000993 9 C -0.047437 0.000984 0.001074 -0.000089 -0.002348 -0.005485 10 C -0.026321 -0.000302 -0.000973 -0.012373 0.005619 -0.000431 11 C 0.048688 0.001049 0.006766 -0.066492 0.000201 -0.000006 12 C -0.168458 -0.003420 -0.003023 -0.012623 -0.001654 0.004236 13 C 0.155968 0.003105 -0.000783 0.000646 -0.004369 -0.000943 14 H 0.003105 0.002814 0.000053 0.000028 -0.000001 -0.000000 15 H -0.000783 0.000053 -0.011431 -0.000375 -0.000205 -0.000044 16 N 0.000646 0.000028 -0.000375 0.464779 0.000257 0.000442 17 H -0.004369 -0.000001 -0.000205 0.000257 -0.007426 0.000527 18 H -0.000943 -0.000000 -0.000044 0.000442 0.000527 -0.007769 19 H 0.001733 -0.000001 0.000003 -0.000310 -0.000046 -0.000206 20 H -0.000734 -0.000006 -0.000001 0.000019 -0.000000 -0.000001 21 O -0.007994 0.000023 -0.000001 -0.000018 0.000000 -0.000000 22 H 0.000376 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000324 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 1 C -0.000004 -0.000006 -0.001561 0.000827 0.002004 2 C 0.000001 -0.000005 -0.000228 -0.000157 0.000070 3 H 0.000000 0.000000 -0.000005 0.000001 0.000005 4 H -0.000000 -0.000000 0.000010 0.000037 -0.000094 5 H 0.000000 -0.000000 0.000007 -0.000087 0.000036 6 O -0.000001 -0.000039 0.002286 0.000139 -0.000004 7 C -0.000320 -0.000796 -0.005081 0.001646 -0.002797 8 C -0.000704 -0.001808 -0.011911 -0.002011 0.002394 9 C 0.000242 0.005131 0.010933 -0.000176 0.000164 10 C -0.003794 -0.002894 0.000198 0.000224 -0.000252 11 C 0.005940 0.000953 0.000297 -0.000085 0.000082 12 C -0.001569 -0.000039 0.001833 0.000279 -0.000299 13 C 0.001733 -0.000734 -0.007994 0.000376 -0.000324 14 H -0.000001 -0.000006 0.000023 -0.000000 0.000000 15 H 0.000003 -0.000001 -0.000001 -0.000000 0.000000 16 N -0.000310 0.000019 -0.000018 0.000000 -0.000000 17 H -0.000046 -0.000000 0.000000 0.000000 -0.000000 18 H -0.000206 -0.000001 -0.000000 -0.000000 0.000000 19 H -0.009181 0.000029 -0.000006 -0.000000 0.000000 20 H 0.000029 0.002270 -0.000234 -0.000000 0.000000 21 O -0.000006 -0.000234 0.142761 -0.000412 -0.000453 22 H -0.000000 -0.000000 -0.000412 0.002278 -0.000094 23 H 0.000000 0.000000 -0.000453 -0.000094 0.002218 Mulliken charges and spin densities: 1 2 1 C 0.127856 0.002033 2 C -0.491071 0.000432 3 H 0.155351 -0.000031 4 H 0.136459 0.000809 5 H 0.135915 0.000775 6 O -0.481659 0.004079 7 C 0.751820 -0.071323 8 C 0.672661 0.275987 9 C -0.541373 -0.030655 10 C 0.169256 0.101655 11 C 0.301899 0.154470 12 C 0.101059 0.130872 13 C -0.805391 -0.051533 14 H 0.169549 0.002741 15 H 0.131343 -0.010071 16 N -0.321541 0.377403 17 H 0.284895 -0.008554 18 H 0.285459 -0.008619 19 H 0.131861 -0.008195 20 H 0.175438 0.001839 21 O -0.390719 0.130444 22 H 0.150277 0.002785 23 H 0.150654 0.002656 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.428787 0.007474 2 C -0.063345 0.001985 6 O -0.481659 0.004079 7 C 0.751820 -0.071323 8 C 0.672661 0.275987 9 C -0.365935 -0.028815 10 C 0.301118 0.093461 11 C 0.301899 0.154470 12 C 0.232403 0.120802 13 C -0.635841 -0.048793 16 N 0.248813 0.360230 21 O -0.390719 0.130444 Electronic spatial extent (au): = 2721.5778 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.7350 Y= -2.6495 Z= 0.9290 Tot= 10.1317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1125 YY= -60.2754 ZZ= -68.5887 XY= -1.7193 XZ= 4.9086 YZ= -0.8645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.8797 YY= -16.2832 ZZ= -24.5965 XY= -1.7193 XZ= 4.9086 YZ= -0.8645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 147.6070 YYY= -13.5117 ZZZ= 0.8288 XYY= 35.2787 XXY= -28.2458 XXZ= 24.8013 XZZ= -5.5897 YZZ= 1.5316 YYZ= 1.4386 XYZ= -3.8720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1630.8654 YYYY= -474.6717 ZZZZ= -83.8136 XXXY= -84.1638 XXXZ= 121.8620 YYYX= -20.0714 YYYZ= -3.0671 ZZZX= 3.7920 ZZZY= -0.5610 XXYY= -482.9181 XXZZ= -506.1648 YYZZ= -101.2558 XXYZ= -18.2914 YYXZ= 7.8510 ZZXY= -6.2646 N-N= 6.765438161054D+02 E-N=-2.633298097258D+03 KE= 5.533008355361D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00080 -0.89967 -0.32102 -0.30010 2 C(13) -0.00018 -0.20682 -0.07380 -0.06899 3 H(1) -0.00002 -0.07655 -0.02731 -0.02553 4 H(1) 0.00037 1.66592 0.59444 0.55569 5 H(1) 0.00036 1.61943 0.57785 0.54018 6 O(17) -0.00269 1.63370 0.58294 0.54494 7 C(13) -0.01569 -17.63621 -6.29304 -5.88281 8 C(13) 0.01475 16.58059 5.91637 5.53069 9 C(13) -0.01258 -14.14340 -5.04672 -4.71773 10 C(13) 0.00379 4.25887 1.51967 1.42060 11 C(13) -0.00988 -11.11235 -3.96516 -3.70668 12 C(13) 0.00553 6.21837 2.21887 2.07423 13 C(13) -0.01346 -15.13264 -5.39970 -5.04771 14 H(1) 0.00064 2.86821 1.02345 0.95673 15 H(1) -0.00258 -11.54753 -4.12045 -3.85184 16 N(14) 0.11332 36.61345 13.06459 12.21293 17 H(1) -0.00149 -6.67621 -2.38224 -2.22694 18 H(1) -0.00158 -7.07306 -2.52384 -2.35932 19 H(1) -0.00212 -9.48084 -3.38300 -3.16247 20 H(1) 0.00052 2.30664 0.82307 0.76941 21 O(17) 0.00969 -5.87268 -2.09552 -1.95891 22 H(1) 0.00196 8.73928 3.11839 2.91511 23 H(1) 0.00189 8.43433 3.00958 2.81339 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002606 -0.005111 0.007717 2 Atom 0.000377 -0.000589 0.000213 3 Atom 0.000842 -0.000318 -0.000525 4 Atom 0.000630 -0.000042 -0.000588 5 Atom 0.000616 -0.000021 -0.000595 6 Atom 0.000129 -0.003259 0.003130 7 Atom 0.033348 0.028733 -0.062081 8 Atom -0.179629 -0.185235 0.364865 9 Atom 0.025727 0.020049 -0.045776 10 Atom -0.081447 -0.071224 0.152671 11 Atom -0.071008 -0.091035 0.162043 12 Atom -0.099218 -0.094212 0.193430 13 Atom 0.028441 0.029625 -0.058065 14 Atom 0.000099 0.004610 -0.004709 15 Atom -0.010845 0.016760 -0.005914 16 Atom -0.375406 -0.446291 0.821697 17 Atom -0.029740 0.038058 -0.008318 18 Atom 0.000578 0.007610 -0.008188 19 Atom -0.003987 0.009828 -0.005840 20 Atom 0.001924 0.003375 -0.005299 21 Atom -0.261139 -0.267083 0.528223 22 Atom 0.001542 -0.000678 -0.000864 23 Atom 0.001592 -0.000644 -0.000947 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001629 0.000065 0.000003 2 Atom 0.000787 0.000037 0.000033 3 Atom 0.000399 -0.000007 0.000002 4 Atom 0.000614 0.000201 0.000303 5 Atom 0.000616 -0.000217 -0.000301 6 Atom 0.001473 0.000093 0.001272 7 Atom -0.008814 -0.000575 0.000459 8 Atom -0.003247 0.001662 -0.002072 9 Atom 0.002416 0.004855 -0.001830 10 Atom -0.000937 0.009426 -0.008772 11 Atom -0.004110 -0.049143 0.011856 12 Atom 0.004435 0.012886 0.002375 13 Atom -0.004734 0.004351 -0.000226 14 Atom 0.000163 -0.000066 -0.000239 15 Atom -0.000721 -0.000282 0.000517 16 Atom -0.018266 -0.298788 0.073698 17 Atom -0.019620 0.001079 -0.019186 18 Atom 0.039307 0.009659 0.016549 19 Atom 0.009313 -0.000440 -0.000206 20 Atom 0.002118 0.000056 0.000312 21 Atom -0.000444 0.006136 -0.007729 22 Atom 0.000669 -0.001256 0.000685 23 Atom 0.000654 0.001221 -0.000681 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -0.794 -0.283 -0.265 -0.4420 0.8970 0.0019 1 C(13) Bbb -0.0018 -0.242 -0.086 -0.081 0.8970 0.4420 -0.0062 Bcc 0.0077 1.036 0.370 0.345 0.0064 0.0010 1.0000 Baa -0.0010 -0.138 -0.049 -0.046 -0.4881 0.8728 -0.0085 2 C(13) Bbb 0.0002 0.028 0.010 0.009 -0.0729 -0.0310 0.9969 Bcc 0.0008 0.110 0.039 0.037 0.8697 0.4872 0.0787 Baa -0.0005 -0.280 -0.100 -0.093 0.0198 -0.0494 0.9986 3 H(1) Bbb -0.0004 -0.235 -0.084 -0.079 -0.2960 0.9537 0.0530 Bcc 0.0010 0.515 0.184 0.172 0.9550 0.2967 -0.0043 Baa -0.0007 -0.388 -0.139 -0.130 0.0763 -0.4590 0.8852 4 H(1) Bbb -0.0003 -0.177 -0.063 -0.059 -0.5487 0.7219 0.4216 Bcc 0.0011 0.565 0.202 0.189 0.8325 0.5179 0.1968 Baa -0.0007 -0.387 -0.138 -0.129 -0.0517 0.4301 0.9013 5 H(1) Bbb -0.0003 -0.179 -0.064 -0.060 -0.5616 0.7338 -0.3823 Bcc 0.0011 0.567 0.202 0.189 0.8258 0.5259 -0.2036 Baa -0.0040 0.289 0.103 0.097 -0.3284 0.9306 -0.1618 6 O(17) Bbb 0.0006 -0.042 -0.015 -0.014 0.9366 0.2987 -0.1830 Bcc 0.0034 -0.247 -0.088 -0.083 0.1220 0.2116 0.9697 Baa -0.0621 -8.331 -2.973 -2.779 0.0056 -0.0045 1.0000 7 C(13) Bbb 0.0219 2.943 1.050 0.982 0.6111 0.7916 0.0001 Bcc 0.0402 5.389 1.923 1.797 0.7916 -0.6110 -0.0072 Baa -0.1867 -25.057 -8.941 -8.358 0.4157 0.9095 0.0022 8 C(13) Bbb -0.1782 -23.907 -8.530 -7.974 0.9095 -0.4157 -0.0044 Bcc 0.3649 48.963 17.471 16.332 0.0031 -0.0038 1.0000 Baa -0.0462 -6.195 -2.210 -2.066 -0.0684 0.0301 0.9972 9 C(13) Bbb 0.0193 2.594 0.926 0.865 -0.3192 0.9463 -0.0504 Bcc 0.0268 3.601 1.285 1.201 0.9452 0.3218 0.0551 Baa -0.0819 -10.985 -3.920 -3.664 0.9977 0.0566 -0.0380 10 C(13) Bbb -0.0715 -9.599 -3.425 -3.202 -0.0550 0.9976 0.0413 Bcc 0.1534 20.584 7.345 6.866 0.0402 -0.0392 0.9984 Baa -0.0919 -12.329 -4.399 -4.113 0.1578 0.9873 -0.0156 11 C(13) Bbb -0.0807 -10.828 -3.864 -3.612 0.9673 -0.1514 0.2032 Bcc 0.1726 23.157 8.263 7.724 -0.1983 0.0471 0.9790 Baa -0.1021 -13.707 -4.891 -4.572 0.8768 -0.4796 -0.0344 12 C(13) Bbb -0.0919 -12.328 -4.399 -4.112 0.4788 0.8774 -0.0289 Bcc 0.1940 26.035 9.290 8.685 0.0440 0.0089 0.9990 Baa -0.0583 -7.821 -2.791 -2.609 -0.0501 -0.0001 0.9987 13 C(13) Bbb 0.0244 3.271 1.167 1.091 0.7411 0.6703 0.0373 Bcc 0.0339 4.550 1.624 1.518 -0.6695 0.7421 -0.0335 Baa -0.0047 -2.516 -0.898 -0.839 0.0128 0.0254 0.9996 14 H(1) Bbb 0.0001 0.050 0.018 0.017 0.9993 -0.0368 -0.0119 Bcc 0.0046 2.466 0.880 0.823 0.0365 0.9990 -0.0259 Baa -0.0109 -5.804 -2.071 -1.936 0.9982 0.0250 0.0541 15 H(1) Bbb -0.0059 -3.154 -1.126 -1.052 -0.0535 -0.0245 0.9983 Bcc 0.0168 8.959 3.197 2.988 -0.0263 0.9994 0.0231 Baa -0.4507 -17.384 -6.203 -5.799 0.1825 0.9831 -0.0141 16 N(14) Bbb -0.4457 -17.189 -6.133 -5.734 0.9561 -0.1741 0.2355 Bcc 0.8964 34.573 12.336 11.532 -0.2291 0.0565 0.9718 Baa -0.0357 -19.040 -6.794 -6.351 0.9406 0.2943 0.1692 17 H(1) Bbb -0.0138 -7.354 -2.624 -2.453 -0.2473 0.2526 0.9354 Bcc 0.0495 26.394 9.418 8.804 -0.2325 0.9217 -0.3104 Baa -0.0361 -19.243 -6.866 -6.419 0.6997 -0.6940 0.1695 18 H(1) Bbb -0.0136 -7.245 -2.585 -2.417 -0.3351 -0.1093 0.9358 Bcc 0.0496 26.488 9.452 8.835 0.6309 0.7116 0.3090 Baa -0.0087 -4.645 -1.658 -1.550 0.8891 -0.4456 0.1045 19 H(1) Bbb -0.0058 -3.103 -1.107 -1.035 -0.0850 0.0637 0.9943 Bcc 0.0145 7.748 2.765 2.585 0.4497 0.8930 -0.0188 Baa -0.0053 -2.833 -1.011 -0.945 0.0029 -0.0366 0.9993 20 H(1) Bbb 0.0004 0.221 0.079 0.074 0.8143 -0.5800 -0.0236 Bcc 0.0049 2.613 0.932 0.872 0.5804 0.8138 0.0281 Baa -0.2672 19.333 6.899 6.449 0.0640 0.9979 0.0092 21 O(17) Bbb -0.2612 18.898 6.743 6.304 0.9979 -0.0639 -0.0084 Bcc 0.5283 -38.231 -13.642 -12.752 0.0078 -0.0097 0.9999 Baa -0.0020 -1.073 -0.383 -0.358 0.3676 -0.5641 0.7394 22 H(1) Bbb -0.0001 -0.061 -0.022 -0.020 0.1034 0.8149 0.5703 Bcc 0.0021 1.134 0.404 0.378 0.9242 0.1332 -0.3579 Baa -0.0020 -1.074 -0.383 -0.358 -0.3559 0.5471 0.7577 23 H(1) Bbb -0.0001 -0.064 -0.023 -0.021 0.0824 0.8260 -0.5577 Bcc 0.0021 1.138 0.406 0.379 0.9309 0.1360 0.3391 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033836897 0.000164494 0.010416521 2 6 -0.005846334 -0.000064558 0.007571990 3 1 -0.012873619 -0.000003351 -0.008169970 4 1 0.006751265 -0.010968490 -0.005247587 5 1 0.006767889 0.010956169 -0.005199896 6 8 -0.048551224 0.000078043 -0.024170466 7 6 0.123741472 0.000281397 0.047689654 8 6 -0.025444370 0.000146906 0.018504468 9 6 0.024033213 0.000110543 -0.075363435 10 6 0.028867545 0.003378779 -0.079088992 11 6 -0.075630465 0.001220627 -0.032305464 12 6 -0.038122881 0.002108710 0.078783908 13 6 -0.037381623 -0.000974135 0.066317049 14 1 0.003825411 -0.000236292 -0.014601730 15 1 0.009149269 0.000510121 -0.006934683 16 7 0.021490952 -0.026258430 0.008896287 17 1 -0.003852537 0.009900903 -0.001293915 18 1 -0.003664280 0.009798564 -0.001536347 19 1 0.002215943 0.000327593 0.011602148 20 1 -0.006951568 -0.000459917 0.014417767 21 8 0.009956645 0.000043182 -0.012355955 22 1 -0.006161291 0.014988784 0.001067843 23 1 -0.006156309 -0.015049643 0.001000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.123741472 RMS 0.029502732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098464153 RMS 0.020188568 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 --- 0.00314 0.01490 0.01985 0.02027 0.02383 Eigenvalues --- 0.02560 0.02566 0.02740 0.02819 0.02828 Eigenvalues --- 0.02833 0.02838 0.02838 0.02842 0.02842 Eigenvalues --- 0.04626 0.05310 0.05474 0.05495 0.05829 Eigenvalues --- 0.11246 0.13665 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 --- 0.29043 0.31759 0.31759 0.32112 0.32113 Eigenvalues --- 0.32114 0.33238 0.33245 0.33256 0.33278 Eigenvalues --- 0.43184 0.44420 0.44425 0.49504 0.49871 Eigenvalues --- 0.50091 0.50275 0.52071 0.56161 0.56264 Eigenvalues --- 0.56457 0.56621 0.98375 RFO step: Lambda=-7.81161936D-02 EMin= 3.14100052D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.06027257 RMS(Int)= 0.00123403 Iteration 2 RMS(Cart)= 0.00248987 RMS(Int)= 0.00050296 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00050296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89914 -0.01104 0.00000 -0.02354 -0.02354 2.87560 R2 2.67444 0.01592 0.00000 0.02453 0.02453 2.69897 R3 2.11288 -0.01548 0.00000 -0.03074 -0.03074 2.08214 R4 2.11287 -0.01552 0.00000 -0.03081 -0.03081 2.08207 R5 2.10640 -0.01494 0.00000 -0.02940 -0.02940 2.07700 R6 2.10637 -0.01390 0.00000 -0.02735 -0.02735 2.07903 R7 2.10636 -0.01388 0.00000 -0.02731 -0.02731 2.07905 R8 2.59773 -0.02756 0.00000 -0.03738 -0.03738 2.56035 R9 2.57831 0.09846 0.00000 0.12916 0.12916 2.70747 R10 2.29297 0.01545 0.00000 0.01143 0.01143 2.30439 R11 2.54221 0.07472 0.00000 0.09143 0.09143 2.63365 R12 2.54129 0.07778 0.00000 0.09521 0.09523 2.63652 R13 2.53727 0.03074 0.00000 0.03732 0.03731 2.57457 R14 2.08605 -0.01463 0.00000 -0.02798 -0.02798 2.05807 R15 2.53907 0.07994 0.00000 0.09810 0.09808 2.63714 R16 2.08635 -0.01179 0.00000 -0.02256 -0.02256 2.06379 R17 2.53898 0.08022 0.00000 0.09860 0.09860 2.63758 R18 2.60369 -0.01522 0.00000 -0.02085 -0.02085 2.58284 R19 2.53712 0.03262 0.00000 0.03994 0.03995 2.57708 R20 2.08623 -0.01148 0.00000 -0.02197 -0.02197 2.06427 R21 2.08566 -0.01418 0.00000 -0.02710 -0.02710 2.05856 R22 1.92650 -0.00190 0.00000 -0.00285 -0.00285 1.92364 R23 1.92655 -0.00190 0.00000 -0.00286 -0.00286 1.92369 A1 1.89539 -0.00398 0.00000 -0.00916 -0.00911 1.88628 A2 1.91691 0.00441 0.00000 0.01618 0.01614 1.93305 A3 1.91616 0.00453 0.00000 0.01662 0.01658 1.93274 A4 1.90835 -0.00030 0.00000 -0.00325 -0.00322 1.90513 A5 1.90888 -0.00036 0.00000 -0.00344 -0.00341 1.90547 A6 1.91794 -0.00431 0.00000 -0.01698 -0.01714 1.90081 A7 1.93622 -0.00462 0.00000 -0.01627 -0.01628 1.91993 A8 1.93851 0.00052 0.00000 0.00221 0.00220 1.94070 A9 1.93834 0.00059 0.00000 0.00245 0.00244 1.94078 A10 1.88199 0.00169 0.00000 0.00458 0.00457 1.88656 A11 1.88210 0.00165 0.00000 0.00449 0.00448 1.88657 A12 1.88436 0.00037 0.00000 0.00315 0.00314 1.88751 A13 2.05475 -0.00834 0.00000 -0.01997 -0.01997 2.03478 A14 2.12650 -0.04054 0.00000 -0.09706 -0.09706 2.02945 A15 2.07365 0.02442 0.00000 0.05847 0.05847 2.13212 A16 2.08303 0.01612 0.00000 0.03859 0.03859 2.12161 A17 2.10770 -0.00777 0.00000 -0.01800 -0.01801 2.08969 A18 2.09050 0.00658 0.00000 0.01636 0.01635 2.10685 A19 2.08498 0.00119 0.00000 0.00165 0.00167 2.08665 A20 2.09312 0.00209 0.00000 0.00448 0.00447 2.09759 A21 2.13348 -0.00783 0.00000 -0.02462 -0.02461 2.10887 A22 2.05659 0.00574 0.00000 0.02013 0.02014 2.07673 A23 2.11387 -0.00571 0.00000 -0.01435 -0.01439 2.09949 A24 2.08283 0.00213 0.00000 0.00480 0.00481 2.08765 A25 2.08648 0.00357 0.00000 0.00956 0.00957 2.09605 A26 2.06710 0.00770 0.00000 0.02033 0.02028 2.08739 A27 2.10780 -0.00337 0.00000 -0.00901 -0.00902 2.09878 A28 2.10827 -0.00431 0.00000 -0.01125 -0.01126 2.09700 A29 2.11315 -0.00778 0.00000 -0.01876 -0.01875 2.09440 A30 2.08688 0.00409 0.00000 0.01005 0.01004 2.09692 A31 2.08316 0.00369 0.00000 0.00871 0.00870 2.09187 A32 2.09414 0.00252 0.00000 0.00668 0.00672 2.10085 A33 2.13143 -0.00666 0.00000 -0.02116 -0.02117 2.11026 A34 2.05761 0.00414 0.00000 0.01448 0.01446 2.07207 A35 2.00039 0.00931 0.00000 0.04264 0.04015 2.04054 A36 1.99981 0.00914 0.00000 0.04206 0.03957 2.03938 A37 1.95476 -0.00134 0.00000 0.01315 0.00987 1.96463 D1 3.13990 0.00001 0.00000 0.00004 0.00004 3.13994 D2 -1.05037 -0.00060 0.00000 -0.00354 -0.00354 -1.05390 D3 1.04696 0.00060 0.00000 0.00357 0.00357 1.05053 D4 1.05379 0.00018 0.00000 -0.00003 0.00001 1.05381 D5 -3.13648 -0.00043 0.00000 -0.00361 -0.00356 -3.14004 D6 -1.03915 0.00078 0.00000 0.00350 0.00355 -1.03561 D7 -1.05697 -0.00017 0.00000 0.00014 0.00009 -1.05688 D8 1.03595 -0.00077 0.00000 -0.00344 -0.00348 1.03246 D9 3.13327 0.00043 0.00000 0.00367 0.00363 3.13690 D10 3.13635 0.00005 0.00000 0.00027 0.00027 3.13662 D11 -1.05538 0.00284 0.00000 0.01251 0.01249 -1.04289 D12 1.04550 -0.00284 0.00000 -0.01239 -0.01237 1.03313 D13 -3.14052 0.00001 0.00000 0.00011 0.00011 -3.14041 D14 0.00201 0.00000 0.00000 0.00003 0.00003 0.00204 D15 3.14133 -0.00013 0.00000 -0.00096 -0.00095 3.14038 D16 -0.00122 0.00004 0.00000 0.00027 0.00026 -0.00096 D17 -0.00121 -0.00012 0.00000 -0.00087 -0.00086 -0.00206 D18 3.13942 0.00005 0.00000 0.00036 0.00035 3.13978 D19 -3.14150 0.00016 0.00000 0.00114 0.00112 -3.14038 D20 0.00037 0.00008 0.00000 0.00056 0.00056 0.00094 D21 0.00105 -0.00001 0.00000 -0.00009 -0.00008 0.00097 D22 -3.14026 -0.00009 0.00000 -0.00068 -0.00064 -3.14090 D23 -3.14115 -0.00015 0.00000 -0.00114 -0.00114 3.14089 D24 -0.00037 -0.00004 0.00000 -0.00033 -0.00036 -0.00073 D25 -0.00050 0.00001 0.00000 0.00007 0.00005 -0.00045 D26 3.14027 0.00012 0.00000 0.00087 0.00084 3.14111 D27 0.00124 -0.00054 0.00000 -0.00405 -0.00401 -0.00277 D28 -3.14099 -0.00031 0.00000 -0.00228 -0.00226 3.13994 D29 -3.14062 -0.00047 0.00000 -0.00349 -0.00347 3.13910 D30 0.00033 -0.00023 0.00000 -0.00173 -0.00171 -0.00139 D31 -0.00400 0.00105 0.00000 0.00797 0.00803 0.00403 D32 -3.13923 -0.00044 0.00000 -0.00342 -0.00345 3.14050 D33 3.13824 0.00082 0.00000 0.00620 0.00627 -3.13868 D34 0.00300 -0.00067 0.00000 -0.00518 -0.00521 -0.00221 D35 0.00455 -0.00106 0.00000 -0.00801 -0.00806 -0.00350 D36 -3.13804 -0.00085 0.00000 -0.00643 -0.00649 3.13866 D37 3.13979 0.00043 0.00000 0.00339 0.00342 -3.13998 D38 -0.00280 0.00065 0.00000 0.00497 0.00499 0.00219 D39 2.71062 0.00920 0.00000 0.05911 0.06001 2.77063 D40 0.41547 -0.00755 0.00000 -0.04666 -0.04766 0.36781 D41 -0.42446 0.00763 0.00000 0.04734 0.04835 -0.37611 D42 -2.71961 -0.00912 0.00000 -0.05843 -0.05932 -2.77894 D43 -0.00235 0.00056 0.00000 0.00413 0.00409 0.00174 D44 3.14003 0.00046 0.00000 0.00337 0.00333 -3.13983 D45 3.14024 0.00034 0.00000 0.00254 0.00252 -3.14043 D46 -0.00057 0.00024 0.00000 0.00179 0.00177 0.00120 Item Value Threshold Converged? Maximum Force 0.098464 0.000450 NO RMS Force 0.020189 0.000300 NO Maximum Displacement 0.246789 0.001800 NO RMS Displacement 0.060069 0.001200 NO Predicted change in Energy=-4.126822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024058 0.004681 0.020296 2 6 0 -0.056453 0.002812 1.539866 3 1 0 0.954988 0.006572 1.969976 4 1 0 -0.588858 0.891153 1.911053 5 1 0 -0.581529 -0.890609 1.909334 6 8 0 -1.308312 -0.002567 -0.494079 7 6 0 -1.437627 0.003949 -1.842759 8 6 0 -2.776940 -0.001868 -2.351614 9 6 0 -2.993242 0.005708 -3.728372 10 6 0 -4.262958 0.001697 -4.222288 11 6 0 -5.355759 -0.013349 -3.354518 12 6 0 -5.140914 -0.019397 -1.975420 13 6 0 -3.869026 -0.014752 -1.483443 14 1 0 -3.725406 -0.021314 -0.403629 15 1 0 -5.989828 -0.028394 -1.288020 16 7 0 -6.629211 -0.016072 -3.850905 17 1 0 -7.363758 -0.355592 -3.233341 18 1 0 -6.747854 -0.333950 -4.810669 19 1 0 -4.421735 0.009275 -5.302770 20 1 0 -2.156023 0.015140 -4.424845 21 8 0 -0.472000 0.013309 -2.587401 22 1 0 0.556961 -0.888412 -0.343582 23 1 0 0.546803 0.904519 -0.341576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521702 0.000000 3 H 2.160529 1.099100 0.000000 4 H 2.176341 1.100174 1.780285 0.000000 5 H 2.176406 1.100188 1.780308 1.781778 0.000000 6 O 1.428231 2.388328 3.345771 2.664772 2.663312 7 C 2.368016 3.653737 4.501285 3.949511 3.951118 8 C 3.670366 4.748124 5.709947 4.873963 4.874973 9 C 4.812132 6.031506 6.932510 6.194206 6.197054 10 C 6.031421 7.134221 8.097600 7.204722 7.207352 11 C 6.350758 7.213730 8.256886 7.160147 7.160377 12 C 5.537183 6.181381 7.261325 6.054336 6.052959 13 C 4.173454 4.865842 5.932763 4.806534 4.804758 14 H 3.773442 4.151984 5.247939 4.003534 3.998679 15 H 6.154642 6.572888 7.671130 6.344298 6.341623 16 N 7.697572 8.500701 9.560504 8.396968 8.397596 17 H 8.080581 8.735483 9.818718 8.597583 8.528305 18 H 8.325364 9.231335 10.267759 9.198676 9.137388 19 H 6.935426 8.116489 9.044446 8.216319 8.220184 20 H 4.950973 6.323458 7.111413 6.585362 6.589479 21 O 2.654474 4.148147 4.775566 4.584796 4.587994 22 H 1.101820 2.172081 2.512365 3.092431 2.524242 23 H 1.101782 2.171823 2.513205 2.522745 3.092283 6 7 8 9 10 6 O 0.000000 7 C 1.354880 0.000000 8 C 2.367974 1.432733 0.000000 9 C 3.646876 2.444479 1.393667 0.000000 10 C 4.757047 3.693868 2.389077 1.362405 0.000000 11 C 4.956213 4.199699 2.766994 2.391990 1.395516 12 C 4.108953 3.705736 2.393785 2.772358 2.412399 13 C 2.745223 2.457877 1.395185 2.409798 2.767079 14 H 2.418858 2.702899 2.166705 3.404513 3.856378 15 H 4.748432 4.585991 3.384463 3.864714 3.404837 16 N 6.291298 5.566470 4.133772 3.638098 2.395286 17 H 6.655570 6.097706 4.684172 4.413276 3.274238 18 H 6.952077 6.092715 4.682456 3.922225 2.575569 19 H 5.728617 4.569093 3.378580 2.125873 1.092112 20 H 4.021174 2.680184 2.164281 1.089082 2.116692 21 O 2.254255 1.219433 2.317018 2.767406 4.128481 22 H 2.070414 2.649947 3.991622 4.986000 6.250462 23 H 2.070631 2.646231 3.988615 4.980981 6.245704 11 12 13 14 15 11 C 0.000000 12 C 1.395746 0.000000 13 C 2.389832 1.363731 0.000000 14 H 3.371329 2.115229 1.089343 0.000000 15 H 2.161639 1.092362 2.129830 2.431009 0.000000 16 N 1.366780 2.394260 3.636413 4.507308 2.641465 17 H 2.040558 2.576127 3.923196 4.621322 2.403958 18 H 2.039875 3.274116 4.411345 5.353030 3.616217 19 H 2.160693 3.404306 3.859187 4.948474 4.310284 20 H 3.374125 3.861405 3.403986 4.316766 4.953749 21 O 4.943711 4.708965 3.572017 3.918509 5.668912 22 H 6.692662 5.990314 4.653164 4.369683 6.670236 23 H 6.690332 5.989423 4.652792 4.371817 6.670355 16 17 18 19 20 16 N 0.000000 17 H 1.017949 0.000000 18 H 1.017973 1.693449 0.000000 19 H 2.642253 3.615406 2.402248 0.000000 20 H 4.509966 5.355150 4.621216 2.429865 0.000000 21 O 6.285583 6.931787 6.667072 4.793084 2.492416 22 H 8.043840 8.448219 8.580362 7.084265 4.983311 23 H 8.041023 8.516288 8.643993 7.078226 4.976881 21 22 23 21 O 0.000000 22 H 2.628038 0.000000 23 H 2.622202 1.792961 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.425565 0.043715 0.010396 2 6 0 -4.243600 -1.239378 0.002158 3 1 0 -5.316574 -1.001259 0.009131 4 1 0 -4.032710 -1.839780 -0.895297 5 1 0 -4.024789 -1.856368 0.886386 6 8 0 -2.042478 -0.312463 0.003193 7 6 0 -1.153135 0.709677 0.003009 8 6 0 0.232380 0.344989 -0.005748 9 6 0 1.208810 1.339417 -0.007968 10 6 0 2.529006 1.003058 -0.017705 11 6 0 2.913603 -0.338408 -0.022189 12 6 0 1.936987 -1.335567 -0.021529 13 6 0 0.616148 -0.996360 -0.012387 14 1 0 -0.128502 -1.791446 -0.010367 15 1 0 2.228001 -2.388433 -0.027784 16 7 0 4.238265 -0.674913 -0.033249 17 1 0 4.479232 -1.608603 0.292906 18 1 0 4.895138 0.032974 0.288752 19 1 0 3.286367 1.789888 -0.020936 20 1 0 0.932582 2.392871 -0.002249 21 8 0 -1.505821 1.876968 0.010774 22 1 0 -3.641075 0.638402 0.912566 23 1 0 -3.646943 0.653251 -0.880324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6463572 0.4486999 0.3856536 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 43 beta electrons nuclear repulsion energy 667.5763967084 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= 1.10D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611580/Gau-19140.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000062 -0.000009 -0.002933 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7669 S= 0.5084 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(UB3LYP) = -554.685583580 A.U. after 18 cycles NFock= 18 Conv=0.61D-08 -V/T= 2.0037 = 0.0000 = 0.0000 = 0.5000 = 0.7680 S= 0.5089 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7680, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021178647 0.000134585 0.011742724 2 6 -0.003897388 -0.000044670 0.002697446 3 1 -0.004448397 -0.000013682 -0.003304456 4 1 0.003134831 -0.004019401 -0.002020463 5 1 0.003116409 0.004041709 -0.002002022 6 8 -0.026522521 0.000006017 -0.020700196 7 6 0.062211193 0.000322014 0.016520585 8 6 -0.018536191 0.000029485 0.006236720 9 6 0.004362885 0.000140816 -0.023762712 10 6 0.013534442 0.002192532 -0.026302425 11 6 -0.035984755 0.000858439 -0.014073291 12 6 -0.007549246 0.001578379 0.028782745 13 6 -0.014787600 -0.000337302 0.018809664 14 1 0.002812498 -0.000172452 -0.006044460 15 1 0.003704138 0.000260463 -0.004145161 16 7 0.018056667 -0.021344015 0.006604266 17 1 -0.001377191 0.008356945 -0.000035660 18 1 -0.001149551 0.008263957 -0.000724550 19 1 -0.000127026 0.000147264 0.005423020 20 1 -0.000800259 -0.000287251 0.006714885 21 8 -0.010499168 -0.000067069 0.001321014 22 1 -0.003246177 0.006374654 -0.000848448 23 1 -0.003186240 -0.006421419 -0.000889225 ------------------------------------------------------------------- Cartesian Forces: Max 0.062211193 RMS 0.013247391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036267946 RMS 0.007286649 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= -4.10D-02 DEPred=-4.13D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5754D-01 Trust test= 9.93D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.01490 0.01985 0.02027 0.02381 Eigenvalues --- 0.02560 0.02572 0.02740 0.02820 0.02829 Eigenvalues --- 0.02833 0.02838 0.02838 0.02842 0.02842 Eigenvalues --- 0.03869 0.05300 0.05455 0.05594 0.05703 Eigenvalues --- 0.11260 0.13650 0.15865 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.21997 0.22024 0.23021 0.23873 Eigenvalues --- 0.24268 0.25000 0.25000 0.25000 0.25510 Eigenvalues --- 0.29034 0.31662 0.31759 0.32080 0.32113 Eigenvalues --- 0.32118 0.33122 0.33241 0.33269 0.33286 Eigenvalues --- 0.42069 0.44396 0.44423 0.46867 0.49895 Eigenvalues --- 0.50324 0.50390 0.52078 0.56169 0.56282 Eigenvalues --- 0.56456 0.61050 1.00155 RFO step: Lambda=-1.10879906D-02 EMin= 3.14100050D-03 Quartic linear search produced a step of 0.69391. Iteration 1 RMS(Cart)= 0.05690271 RMS(Int)= 0.00859813 Iteration 2 RMS(Cart)= 0.00727942 RMS(Int)= 0.00522092 Iteration 3 RMS(Cart)= 0.00008767 RMS(Int)= 0.00522013 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00522013 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00522013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87560 -0.00451 -0.01633 -0.00520 -0.02153 2.85407 R2 2.69897 0.01374 0.01702 0.03159 0.04861 2.74758 R3 2.08214 -0.00646 -0.02133 -0.00704 -0.02837 2.05376 R4 2.08207 -0.00646 -0.02138 -0.00703 -0.02840 2.05366 R5 2.07700 -0.00539 -0.02040 -0.00241 -0.02282 2.05418 R6 2.07903 -0.00544 -0.01898 -0.00444 -0.02342 2.05561 R7 2.07905 -0.00544 -0.01895 -0.00446 -0.02341 2.05565 R8 2.56035 -0.01658 -0.02594 -0.02319 -0.04913 2.51122 R9 2.70747 0.03627 0.08962 0.00677 0.09639 2.80386 R10 2.30439 -0.00912 0.00793 -0.02489 -0.01696 2.28744 R11 2.63365 0.01989 0.06345 -0.01890 0.04453 2.67818 R12 2.63652 0.02074 0.06608 -0.01959 0.04648 2.68299 R13 2.57457 0.00588 0.02589 -0.01407 0.01181 2.58639 R14 2.05807 -0.00491 -0.01941 -0.00041 -0.01982 2.03824 R15 2.63714 0.02583 0.06806 -0.00527 0.06280 2.69995 R16 2.06379 -0.00535 -0.01566 -0.00712 -0.02278 2.04102 R17 2.63758 0.02625 0.06842 -0.00442 0.06402 2.70160 R18 2.58284 -0.01658 -0.01447 -0.03766 -0.05213 2.53071 R19 2.57708 0.00589 0.02772 -0.01610 0.01163 2.58871 R20 2.06427 -0.00549 -0.01524 -0.00832 -0.02356 2.04070 R21 2.05856 -0.00562 -0.01881 -0.00460 -0.02340 2.03516 R22 1.92364 -0.00182 -0.00198 -0.00432 -0.00630 1.91735 R23 1.92369 -0.00176 -0.00198 -0.00412 -0.00610 1.91759 A1 1.88628 -0.00031 -0.00632 0.00759 0.00138 1.88767 A2 1.93305 0.00266 0.01120 0.02089 0.03184 1.96489 A3 1.93274 0.00271 0.01150 0.02115 0.03241 1.96515 A4 1.90513 -0.00142 -0.00223 -0.01840 -0.02075 1.88439 A5 1.90547 -0.00145 -0.00237 -0.01855 -0.02103 1.88445 A6 1.90081 -0.00228 -0.01189 -0.01363 -0.02654 1.87426 A7 1.91993 -0.00203 -0.01130 -0.01008 -0.02143 1.89850 A8 1.94070 0.00014 0.00153 0.00165 0.00311 1.94382 A9 1.94078 0.00016 0.00169 0.00159 0.00322 1.94400 A10 1.88656 0.00064 0.00317 -0.00173 0.00139 1.88794 A11 1.88657 0.00063 0.00311 -0.00176 0.00130 1.88787 A12 1.88751 0.00052 0.00218 0.01044 0.01256 1.90006 A13 2.03478 -0.00123 -0.01386 0.00912 -0.00474 2.03004 A14 2.02945 -0.01614 -0.06735 -0.02119 -0.08854 1.94091 A15 2.13212 0.01425 0.04057 0.04195 0.08252 2.21464 A16 2.12161 0.00189 0.02678 -0.02075 0.00603 2.12764 A17 2.08969 -0.00729 -0.01250 -0.02949 -0.04197 2.04771 A18 2.10685 0.00470 0.01134 0.01845 0.02981 2.13666 A19 2.08665 0.00258 0.00116 0.01104 0.01216 2.09881 A20 2.09759 0.00083 0.00310 -0.00001 0.00306 2.10065 A21 2.10887 -0.00520 -0.01708 -0.02758 -0.04464 2.06423 A22 2.07673 0.00437 0.01397 0.02759 0.04158 2.11831 A23 2.09949 -0.00301 -0.00998 -0.00651 -0.01649 2.08300 A24 2.08765 0.00245 0.00334 0.01458 0.01791 2.10556 A25 2.09605 0.00056 0.00664 -0.00807 -0.00144 2.09461 A26 2.08739 0.00203 0.01408 0.00107 0.01482 2.10221 A27 2.09878 -0.00116 -0.00626 -0.00247 -0.00909 2.08969 A28 2.09700 -0.00088 -0.00782 0.00123 -0.00695 2.09005 A29 2.09440 -0.00258 -0.01301 0.00083 -0.01214 2.08225 A30 2.09692 0.00037 0.00697 -0.01004 -0.00309 2.09383 A31 2.09187 0.00221 0.00604 0.00921 0.01523 2.10709 A32 2.10085 0.00014 0.00466 -0.00649 -0.00183 2.09902 A33 2.11026 -0.00376 -0.01469 -0.01751 -0.03220 2.07806 A34 2.07207 0.00362 0.01003 0.02400 0.03403 2.10610 A35 2.04054 0.00482 0.02786 0.07291 0.07066 2.11120 A36 2.03938 0.00485 0.02746 0.07368 0.07103 2.11041 A37 1.96463 0.00038 0.00685 0.07699 0.05218 2.01682 D1 3.13994 0.00001 0.00003 0.00039 0.00042 3.14036 D2 -1.05390 -0.00043 -0.00245 -0.00730 -0.00976 -1.06366 D3 1.05053 0.00044 0.00248 0.00816 0.01064 1.06117 D4 1.05381 0.00036 0.00001 0.00584 0.00601 1.05982 D5 -3.14004 -0.00007 -0.00247 -0.00185 -0.00417 3.13898 D6 -1.03561 0.00080 0.00246 0.01361 0.01624 -1.01937 D7 -1.05688 -0.00036 0.00007 -0.00508 -0.00518 -1.06205 D8 1.03246 -0.00079 -0.00242 -0.01277 -0.01535 1.01711 D9 3.13690 0.00008 0.00252 0.00269 0.00505 -3.14124 D10 3.13662 0.00003 0.00019 0.00067 0.00086 3.13748 D11 -1.04289 0.00223 0.00867 0.01970 0.02794 -1.01495 D12 1.03313 -0.00222 -0.00858 -0.01859 -0.02675 1.00639 D13 -3.14041 0.00002 0.00008 0.00071 0.00082 -3.13960 D14 0.00204 -0.00001 0.00002 -0.00072 -0.00073 0.00131 D15 3.14038 -0.00008 -0.00066 -0.00295 -0.00355 3.13683 D16 -0.00096 -0.00000 0.00018 -0.00029 -0.00014 -0.00110 D17 -0.00206 -0.00005 -0.00059 -0.00149 -0.00205 -0.00412 D18 3.13978 0.00003 0.00025 0.00118 0.00137 3.14114 D19 -3.14038 0.00005 0.00078 0.00106 0.00175 -3.13863 D20 0.00094 0.00002 0.00039 0.00024 0.00064 0.00157 D21 0.00097 -0.00003 -0.00006 -0.00158 -0.00159 -0.00062 D22 -3.14090 -0.00006 -0.00044 -0.00239 -0.00270 3.13958 D23 3.14089 -0.00005 -0.00079 -0.00120 -0.00204 3.13885 D24 -0.00073 -0.00002 -0.00025 -0.00018 -0.00055 -0.00128 D25 -0.00045 0.00003 0.00004 0.00146 0.00148 0.00103 D26 3.14111 0.00007 0.00058 0.00249 0.00298 -3.13910 D27 -0.00277 -0.00032 -0.00278 -0.01007 -0.01275 -0.01552 D28 3.13994 -0.00020 -0.00157 -0.00672 -0.00820 3.13173 D29 3.13910 -0.00029 -0.00241 -0.00926 -0.01159 3.12750 D30 -0.00139 -0.00017 -0.00119 -0.00591 -0.00704 -0.00843 D31 0.00403 0.00067 0.00557 0.02172 0.02745 0.03148 D32 3.14050 -0.00047 -0.00239 -0.01833 -0.02086 3.11964 D33 -3.13868 0.00056 0.00435 0.01837 0.02294 -3.11574 D34 -0.00221 -0.00059 -0.00362 -0.02168 -0.02537 -0.02758 D35 -0.00350 -0.00067 -0.00559 -0.02179 -0.02756 -0.03107 D36 3.13866 -0.00057 -0.00450 -0.01859 -0.02336 3.11530 D37 -3.13998 0.00047 0.00237 0.01823 0.02077 -3.11921 D38 0.00219 0.00058 0.00346 0.02143 0.02497 0.02716 D39 2.77063 0.00726 0.04164 0.18415 0.22975 3.00038 D40 0.36781 -0.00604 -0.03307 -0.14049 -0.17799 0.18981 D41 -0.37611 0.00612 0.03355 0.14387 0.18184 -0.19427 D42 -2.77894 -0.00719 -0.04116 -0.18077 -0.22590 -3.00484 D43 0.00174 0.00032 0.00284 0.01028 0.01298 0.01472 D44 -3.13983 0.00029 0.00231 0.00927 0.01146 -3.12837 D45 -3.14043 0.00022 0.00175 0.00708 0.00874 -3.13169 D46 0.00120 0.00018 0.00123 0.00608 0.00721 0.00841 Item Value Threshold Converged? Maximum Force 0.036268 0.000450 NO RMS Force 0.007287 0.000300 NO Maximum Displacement 0.263466 0.001800 NO RMS Displacement 0.058489 0.001200 NO Predicted change in Energy=-1.046704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038897 0.019896 0.034167 2 6 0 -0.103684 0.014644 1.537720 3 1 0 0.887703 0.031536 1.983246 4 1 0 -0.647686 0.889324 1.887392 5 1 0 -0.616117 -0.880085 1.884396 6 8 0 -1.293480 -0.004542 -0.547348 7 6 0 -1.357070 0.001376 -1.874694 8 6 0 -2.764198 -0.022460 -2.344703 9 6 0 -2.982632 -0.013050 -3.744967 10 6 0 -4.255944 -0.030367 -4.246562 11 6 0 -5.363190 -0.077358 -3.344827 12 6 0 -5.147515 -0.067318 -1.931600 13 6 0 -3.865542 -0.049197 -1.449104 14 1 0 -3.677553 -0.053596 -0.388689 15 1 0 -5.990816 -0.078500 -1.257148 16 7 0 -6.612751 -0.069058 -3.826452 17 1 0 -7.408430 -0.223840 -3.216218 18 1 0 -6.790326 -0.194530 -4.817629 19 1 0 -4.427822 -0.014136 -5.312734 20 1 0 -2.122961 0.009282 -4.395987 21 8 0 -0.425012 0.023633 -2.646697 22 1 0 0.582383 -0.845192 -0.336496 23 1 0 0.549125 0.906079 -0.333769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510308 0.000000 3 H 2.125915 1.087026 0.000000 4 H 2.159107 1.087783 1.761365 0.000000 5 H 2.159249 1.087801 1.761334 1.769693 0.000000 6 O 1.453954 2.400727 3.341072 2.672827 2.671848 7 C 2.364913 3.635344 4.463588 3.930009 3.931506 8 C 3.676705 4.706690 5.663077 4.818880 4.820275 9 C 4.838654 6.016302 6.913313 6.163580 6.167809 10 C 6.064060 7.120478 8.079074 7.175705 7.180460 11 C 6.372566 7.177056 8.214249 7.109611 7.108013 12 C 5.547135 6.122347 7.194417 5.978990 5.979630 13 C 4.177261 4.803829 5.863521 4.729442 4.728779 14 H 3.741150 4.060572 5.145374 3.905091 3.901587 15 H 6.167220 6.517536 7.604359 6.274858 6.276880 16 N 7.691340 8.435005 9.487862 8.315559 8.320527 17 H 8.129397 8.718723 9.794155 8.543631 8.519533 18 H 8.379987 9.227427 10.259393 9.157733 9.138270 19 H 6.967214 8.101094 9.027082 8.182144 8.190093 20 H 4.929504 6.267886 7.054021 6.513967 6.519568 21 O 2.720708 4.196746 4.812447 4.621359 4.624286 22 H 1.086805 2.173176 2.498615 3.076897 2.523882 23 H 1.086752 2.173313 2.499603 2.523131 3.077081 6 7 8 9 10 6 O 0.000000 7 C 1.328882 0.000000 8 C 2.322460 1.483741 0.000000 9 C 3.616362 2.478020 1.417230 0.000000 10 C 4.739309 3.745696 2.417113 1.368656 0.000000 11 C 4.939001 4.268078 2.785322 2.414809 1.428751 12 C 4.095568 3.791494 2.419269 2.824528 2.480991 13 C 2.725924 2.544822 1.419779 2.460045 2.824631 14 H 2.389850 2.756061 2.158976 3.427705 3.901059 15 H 4.751237 4.675397 3.405433 3.904189 3.456689 16 N 6.249107 5.606827 4.124210 3.631465 2.394270 17 H 6.675596 6.202368 4.729586 4.462252 3.322230 18 H 6.963241 6.182194 4.728073 3.960060 2.603106 19 H 5.703779 4.609758 3.402487 2.132244 1.080059 20 H 3.937037 2.635066 2.149409 1.078592 2.138578 21 O 2.272068 1.210460 2.359050 2.783696 4.151930 22 H 2.066401 2.616144 3.988658 5.001946 6.273911 23 H 2.066407 2.612761 3.985493 4.995436 6.267022 11 12 13 14 15 11 C 0.000000 12 C 1.429625 0.000000 13 C 2.416094 1.369885 0.000000 14 H 3.403041 2.131091 1.076958 0.000000 15 H 2.179981 1.079892 2.134126 2.471038 0.000000 16 N 1.339192 2.395284 3.633089 4.520381 2.643524 17 H 2.054508 2.605088 3.962985 4.684373 2.422543 18 H 2.054165 3.323278 4.463457 5.415232 3.650987 19 H 2.179809 3.457290 3.904488 4.981032 4.346823 20 H 3.407570 3.902179 3.424052 4.298738 4.981999 21 O 4.988305 4.777202 3.643731 3.960250 5.737547 22 H 6.707419 5.998431 4.653551 4.333174 6.681494 23 H 6.707391 5.996021 4.652506 4.334605 6.677788 16 17 18 19 20 16 N 0.000000 17 H 1.014617 0.000000 18 H 1.014745 1.716808 0.000000 19 H 2.643098 3.650121 2.420558 0.000000 20 H 4.526447 5.420552 4.690802 2.480596 0.000000 21 O 6.299883 7.010972 6.728875 4.809539 2.437879 22 H 8.034434 8.516571 8.652211 7.110256 4.952623 23 H 8.027590 8.538614 8.670864 7.099781 4.944280 21 22 23 21 O 0.000000 22 H 2.665845 0.000000 23 H 2.660318 1.751589 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.441145 0.013965 0.002726 2 6 0 -4.192784 -1.296006 -0.004016 3 1 0 -5.259584 -1.087290 -0.002943 4 1 0 -3.962402 -1.880674 -0.891913 5 1 0 -3.962504 -1.889942 0.877756 6 8 0 -2.017353 -0.280653 0.002916 7 6 0 -1.199148 0.766470 0.003643 8 6 0 0.221281 0.337680 0.001004 9 6 0 1.207949 1.355027 -0.004544 10 6 0 2.537283 1.029369 -0.010725 11 6 0 2.921205 -0.346709 0.007795 12 6 0 1.929041 -1.375903 -0.006236 13 6 0 0.603653 -1.029639 -0.000564 14 1 0 -0.162010 -1.787000 0.001381 15 1 0 2.228228 -2.413471 -0.016658 16 7 0 4.219272 -0.674531 -0.023621 17 1 0 4.518603 -1.634611 0.110900 18 1 0 4.938214 0.030114 0.104074 19 1 0 3.292956 1.800930 -0.024130 20 1 0 0.881718 2.383101 -0.005069 21 8 0 -1.514620 1.935097 0.005426 22 1 0 -3.659115 0.615636 0.881149 23 1 0 -3.657234 0.623843 -0.870421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5208541 0.4513391 0.3846423 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 43 beta electrons nuclear repulsion energy 664.5929829403 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= 1.43D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611580/Gau-19140.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000118 -0.000006 -0.001329 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7683 S= 0.5091 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(UB3LYP) = -554.697933691 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7697, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004578279 0.000012550 0.004658814 2 6 -0.000476870 0.000009737 -0.002918526 3 1 0.002450766 0.000046366 0.001563509 4 1 -0.000916666 0.001856058 0.000622229 5 1 -0.000839352 -0.001891491 0.000597703 6 8 -0.000529452 0.000013165 -0.002680619 7 6 0.007538200 0.000150758 0.000709174 8 6 -0.011013242 -0.000422851 -0.005111993 9 6 -0.005860003 -0.000068230 0.001620677 10 6 0.005998132 -0.001235881 0.003359936 11 6 -0.007691041 0.005807855 -0.003007941 12 6 0.007420000 -0.001222293 0.000691019 13 6 -0.001629410 0.000057257 -0.005450081 14 1 0.000301203 0.000255497 0.002581434 15 1 -0.002318944 -0.000240478 0.000842135 16 7 0.002429838 -0.009454990 0.000894064 17 1 0.001108000 0.003177312 0.000189184 18 1 0.000968132 0.003107053 0.000746826 19 1 -0.001343759 -0.000197062 -0.002097431 20 1 0.002012318 0.000326867 -0.001332586 21 8 -0.003067252 -0.000126915 0.004924956 22 1 0.000488630 -0.002862403 -0.000709215 23 1 0.000392491 0.002902116 -0.000693267 ------------------------------------------------------------------- Cartesian Forces: Max 0.011013242 RMS 0.003305901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011047547 RMS 0.001989548 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 2 3 DE= -1.24D-02 DEPred=-1.05D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5108D+00 Trust test= 1.18D+00 RLast= 5.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.01490 0.01985 0.02027 0.02228 Eigenvalues --- 0.02368 0.02560 0.02616 0.02741 0.02820 Eigenvalues --- 0.02830 0.02834 0.02838 0.02841 0.02842 Eigenvalues --- 0.02843 0.05183 0.05395 0.05410 0.05740 Eigenvalues --- 0.11450 0.13696 0.15627 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16101 0.21931 0.21974 0.22996 0.24017 Eigenvalues --- 0.24529 0.24966 0.25000 0.25179 0.25855 Eigenvalues --- 0.28944 0.31759 0.31819 0.32091 0.32113 Eigenvalues --- 0.32298 0.33224 0.33242 0.33270 0.33439 Eigenvalues --- 0.37579 0.44334 0.44423 0.45394 0.49976 Eigenvalues --- 0.50430 0.50611 0.51798 0.56079 0.56220 Eigenvalues --- 0.56454 0.61256 1.00214 RFO step: Lambda=-2.11486624D-03 EMin= 3.14100032D-03 Quartic linear search produced a step of 0.09012. Iteration 1 RMS(Cart)= 0.03270510 RMS(Int)= 0.00202562 Iteration 2 RMS(Cart)= 0.00133890 RMS(Int)= 0.00156711 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00156710 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85407 -0.00015 -0.00194 -0.00032 -0.00226 2.85181 R2 2.74758 0.00645 0.00438 0.01491 0.01930 2.76687 R3 2.05376 0.00276 -0.00256 0.00981 0.00726 2.06102 R4 2.05366 0.00279 -0.00256 0.00988 0.00733 2.06099 R5 2.05418 0.00288 -0.00206 0.00992 0.00786 2.06205 R6 2.05561 0.00215 -0.00211 0.00753 0.00542 2.06104 R7 2.05565 0.00214 -0.00211 0.00750 0.00539 2.06104 R8 2.51122 0.00069 -0.00443 0.00264 -0.00179 2.50943 R9 2.80386 0.01105 0.00869 0.02170 0.03038 2.83425 R10 2.28744 -0.00551 -0.00153 -0.00535 -0.00688 2.28056 R11 2.67818 -0.00070 0.00401 -0.00172 0.00229 2.68046 R12 2.68299 -0.00258 0.00419 -0.00543 -0.00125 2.68174 R13 2.58639 -0.00330 0.00106 -0.00611 -0.00505 2.58134 R14 2.03824 0.00242 -0.00179 0.00802 0.00623 2.04447 R15 2.69995 0.00049 0.00566 0.00048 0.00615 2.70609 R16 2.04102 0.00228 -0.00205 0.00780 0.00575 2.04677 R17 2.70160 0.00069 0.00577 0.00076 0.00654 2.70814 R18 2.53071 -0.00488 -0.00470 -0.00919 -0.01389 2.51681 R19 2.58871 -0.00341 0.00105 -0.00640 -0.00536 2.58335 R20 2.04070 0.00234 -0.00212 0.00803 0.00591 2.04661 R21 2.03516 0.00259 -0.00211 0.00874 0.00663 2.04179 R22 1.91735 -0.00124 -0.00057 -0.00286 -0.00342 1.91393 R23 1.91759 -0.00128 -0.00055 -0.00297 -0.00352 1.91407 A1 1.88767 0.00033 0.00012 -0.00109 -0.00095 1.88671 A2 1.96489 -0.00021 0.00287 -0.00093 0.00190 1.96679 A3 1.96515 -0.00022 0.00292 -0.00110 0.00178 1.96693 A4 1.88439 -0.00035 -0.00187 -0.00446 -0.00634 1.87805 A5 1.88445 -0.00035 -0.00189 -0.00452 -0.00643 1.87802 A6 1.87426 0.00077 -0.00239 0.01167 0.00917 1.88343 A7 1.89850 0.00063 -0.00193 0.00432 0.00239 1.90089 A8 1.94382 -0.00018 0.00028 -0.00118 -0.00090 1.94291 A9 1.94400 -0.00021 0.00029 -0.00140 -0.00112 1.94288 A10 1.88794 -0.00024 0.00012 -0.00160 -0.00148 1.88646 A11 1.88787 -0.00023 0.00012 -0.00158 -0.00147 1.88640 A12 1.90006 0.00022 0.00113 0.00140 0.00253 1.90259 A13 2.03004 0.00107 -0.00043 0.00431 0.00388 2.03392 A14 1.94091 0.00646 -0.00798 0.02880 0.02082 1.96173 A15 2.21464 -0.00533 0.00744 -0.02464 -0.01720 2.19744 A16 2.12764 -0.00113 0.00054 -0.00416 -0.00362 2.12402 A17 2.04771 0.00012 -0.00378 0.00221 -0.00156 2.04615 A18 2.13666 0.00009 0.00269 0.00031 0.00301 2.13967 A19 2.09881 -0.00022 0.00110 -0.00252 -0.00144 2.09736 A20 2.10065 0.00076 0.00028 0.00325 0.00351 2.10416 A21 2.06423 -0.00053 -0.00402 -0.00183 -0.00585 2.05838 A22 2.11831 -0.00022 0.00375 -0.00142 0.00234 2.12064 A23 2.08300 0.00003 -0.00149 0.00101 -0.00047 2.08253 A24 2.10556 0.00100 0.00161 0.00592 0.00753 2.11309 A25 2.09461 -0.00103 -0.00013 -0.00691 -0.00705 2.08756 A26 2.10221 -0.00173 0.00134 -0.00627 -0.00506 2.09715 A27 2.08969 0.00101 -0.00082 0.00446 0.00350 2.09319 A28 2.09005 0.00076 -0.00063 0.00324 0.00248 2.09253 A29 2.08225 0.00099 -0.00109 0.00491 0.00382 2.08607 A30 2.09383 -0.00130 -0.00028 -0.00753 -0.00782 2.08601 A31 2.10709 0.00031 0.00137 0.00264 0.00401 2.11110 A32 2.09902 0.00019 -0.00016 0.00016 -0.00002 2.09901 A33 2.07806 0.00006 -0.00290 0.00157 -0.00133 2.07673 A34 2.10610 -0.00025 0.00307 -0.00173 0.00134 2.10745 A35 2.11120 0.00011 0.00637 0.01417 0.01125 2.12245 A36 2.11041 -0.00000 0.00640 0.01340 0.01051 2.12092 A37 2.01682 0.00116 0.00470 0.02287 0.01824 2.03506 D1 3.14036 0.00000 0.00004 0.00064 0.00068 3.14103 D2 -1.06366 0.00000 -0.00088 0.00070 -0.00018 -1.06384 D3 1.06117 0.00001 0.00096 0.00069 0.00165 1.06282 D4 1.05982 0.00035 0.00054 0.00746 0.00802 1.06784 D5 3.13898 0.00035 -0.00038 0.00752 0.00717 -3.13704 D6 -1.01937 0.00036 0.00146 0.00751 0.00899 -1.01038 D7 -1.06205 -0.00035 -0.00047 -0.00636 -0.00685 -1.06890 D8 1.01711 -0.00035 -0.00138 -0.00630 -0.00770 1.00941 D9 -3.14124 -0.00034 0.00046 -0.00632 -0.00588 3.13607 D10 3.13748 -0.00000 0.00008 0.00026 0.00033 3.13782 D11 -1.01495 -0.00026 0.00252 -0.00414 -0.00165 -1.01660 D12 1.00639 0.00028 -0.00241 0.00489 0.00252 1.00890 D13 -3.13960 -0.00005 0.00007 -0.00239 -0.00230 3.14129 D14 0.00131 0.00001 -0.00007 0.00017 0.00010 0.00140 D15 3.13683 0.00004 -0.00032 0.00165 0.00134 3.13817 D16 -0.00110 0.00000 -0.00001 0.00007 0.00006 -0.00104 D17 -0.00412 -0.00002 -0.00018 -0.00075 -0.00093 -0.00505 D18 3.14114 -0.00005 0.00012 -0.00233 -0.00222 3.13893 D19 -3.13863 -0.00003 0.00016 -0.00115 -0.00101 -3.13964 D20 0.00157 -0.00005 0.00006 -0.00139 -0.00133 0.00025 D21 -0.00062 0.00000 -0.00014 0.00040 0.00026 -0.00037 D22 3.13958 -0.00001 -0.00024 0.00016 -0.00006 3.13952 D23 3.13885 0.00004 -0.00018 0.00117 0.00098 3.13982 D24 -0.00128 0.00004 -0.00005 0.00138 0.00132 0.00004 D25 0.00103 0.00000 0.00013 -0.00047 -0.00035 0.00068 D26 -3.13910 0.00001 0.00027 -0.00026 -0.00001 -3.13910 D27 -0.01552 0.00025 -0.00115 0.00991 0.00879 -0.00673 D28 3.13173 0.00014 -0.00074 0.00560 0.00488 3.13661 D29 3.12750 0.00027 -0.00104 0.01015 0.00912 3.13663 D30 -0.00843 0.00015 -0.00063 0.00584 0.00521 -0.00321 D31 0.03148 -0.00056 0.00247 -0.02046 -0.01793 0.01355 D32 3.11964 0.00025 -0.00188 0.01055 0.00867 3.12830 D33 -3.11574 -0.00044 0.00207 -0.01613 -0.01402 -3.12976 D34 -0.02758 0.00037 -0.00229 0.01487 0.01257 -0.01501 D35 -0.03107 0.00055 -0.00248 0.02031 0.01779 -0.01327 D36 3.11530 0.00044 -0.00210 0.01619 0.01404 3.12935 D37 -3.11921 -0.00027 0.00187 -0.01074 -0.00882 -3.12803 D38 0.02716 -0.00038 0.00225 -0.01487 -0.01257 0.01458 D39 3.00038 0.00202 0.02070 0.07857 0.09963 3.10001 D40 0.18981 -0.00270 -0.01604 -0.10666 -0.12316 0.06665 D41 -0.19427 0.00275 0.01639 0.10907 0.12592 -0.06835 D42 -3.00484 -0.00197 -0.02036 -0.07616 -0.09687 -3.10171 D43 0.01472 -0.00025 0.00117 -0.00973 -0.00859 0.00613 D44 -3.12837 -0.00026 0.00103 -0.00994 -0.00894 -3.13730 D45 -3.13169 -0.00015 0.00079 -0.00560 -0.00481 -3.13650 D46 0.00841 -0.00016 0.00065 -0.00581 -0.00516 0.00325 Item Value Threshold Converged? Maximum Force 0.011048 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.114757 0.001800 NO RMS Displacement 0.032514 0.001200 NO Predicted change in Energy=-1.176222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063267 0.026331 0.043657 2 6 0 -0.064213 0.019736 1.547360 3 1 0 0.934245 0.040662 1.987058 4 1 0 -0.609198 0.894983 1.902972 5 1 0 -0.569944 -0.880530 1.898484 6 8 0 -1.284680 -0.002754 -0.527282 7 6 0 -1.367846 0.003121 -1.852597 8 6 0 -2.787168 -0.028628 -2.336307 9 6 0 -2.995132 -0.021020 -3.739397 10 6 0 -4.260167 -0.046250 -4.254145 11 6 0 -5.379518 -0.088994 -3.362035 12 6 0 -5.170644 -0.088224 -1.944255 13 6 0 -3.895889 -0.062206 -1.451149 14 1 0 -3.715519 -0.065108 -0.385847 15 1 0 -6.024991 -0.109229 -1.278990 16 7 0 -6.618542 -0.098600 -3.850427 17 1 0 -7.427440 -0.164370 -3.244512 18 1 0 -6.794528 -0.133803 -4.847284 19 1 0 -4.428633 -0.036061 -5.324017 20 1 0 -2.124266 0.006856 -4.380723 21 8 0 -0.436811 0.028745 -2.620019 22 1 0 0.601429 -0.842686 -0.336736 23 1 0 0.561565 0.920570 -0.332515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509112 0.000000 3 H 2.129699 1.091188 0.000000 4 H 2.159588 1.090654 1.766112 0.000000 5 H 2.159568 1.090656 1.766075 1.775953 0.000000 6 O 1.464165 2.407111 3.353718 2.677377 2.676879 7 C 2.375795 3.641352 4.477051 3.933862 3.935491 8 C 3.713789 4.743384 5.704840 4.854699 4.855437 9 C 4.864930 6.044977 6.945222 6.194197 6.197257 10 C 6.096594 7.160157 8.120474 7.219806 7.222784 11 C 6.421522 7.236466 8.276062 7.172480 7.171582 12 C 5.599887 6.186975 7.262334 6.047697 6.046555 13 C 4.232871 4.866160 5.929759 4.792565 4.790783 14 H 3.804215 4.132375 5.221319 3.976141 3.972118 15 H 6.231746 6.598163 7.688985 6.361143 6.359936 16 N 7.734731 8.491721 9.546738 8.378605 8.381344 17 H 8.182855 8.787096 9.865554 8.608557 8.601660 18 H 8.424743 9.285051 10.318556 9.213179 9.209149 19 H 6.999498 8.140460 9.067423 8.227047 8.232079 20 H 4.935668 6.275839 7.064296 6.524495 6.529304 21 O 2.710212 4.184012 4.806776 4.608420 4.611005 22 H 1.090646 2.176389 2.508205 3.082436 2.523838 23 H 1.090628 2.176472 2.508695 2.523637 3.082471 6 7 8 9 10 6 O 0.000000 7 C 1.327935 0.000000 8 C 2.351746 1.499819 0.000000 9 C 3.639184 2.491718 1.418439 0.000000 10 C 4.769164 3.759706 2.418293 1.365985 0.000000 11 C 4.981060 4.287237 2.788555 2.415019 1.432003 12 C 4.137128 3.804999 2.416239 2.821330 2.483209 13 C 2.770465 2.560553 1.419118 2.459500 2.826613 14 H 2.435748 2.769039 2.160430 3.430335 3.906498 15 H 4.800724 4.693682 3.407039 3.904027 3.459786 16 N 6.285106 5.618850 4.120301 3.625940 2.393253 17 H 6.718851 6.219660 4.730263 4.462154 3.326399 18 H 7.002715 6.199659 4.730222 3.959235 2.604317 19 H 5.735347 4.628251 3.408940 2.136860 1.083102 20 H 3.943856 2.638864 2.149497 1.081889 2.140308 21 O 2.258190 1.206822 2.368114 2.792936 4.158611 22 H 2.073452 2.625123 4.017906 5.018814 6.294087 23 H 2.073423 2.622021 4.016239 5.014333 6.289915 11 12 13 14 15 11 C 0.000000 12 C 1.433084 0.000000 13 C 2.419371 1.367051 0.000000 14 H 3.409862 2.132265 1.080467 0.000000 15 H 2.180854 1.083018 2.136568 2.476552 0.000000 16 N 1.331840 2.393744 3.629145 4.520174 2.639073 17 H 2.052676 2.605686 3.962126 4.686169 2.415199 18 H 2.051883 3.326658 4.465531 5.421202 3.650413 19 H 2.180907 3.460649 3.909425 4.989478 4.349248 20 H 3.412269 3.902030 3.424299 4.300732 4.984966 21 O 4.999480 4.783253 3.652363 3.968659 5.748491 22 H 6.744792 6.039053 4.698611 4.386693 6.733146 23 H 6.744900 6.039337 4.699584 4.389516 6.733426 16 17 18 19 20 16 N 0.000000 17 H 1.012806 0.000000 18 H 1.012884 1.723481 0.000000 19 H 2.640280 3.651527 2.415427 0.000000 20 H 4.526682 5.426229 4.695617 2.490332 0.000000 21 O 6.304278 7.021125 6.738524 4.821872 2.438865 22 H 8.063974 8.566098 8.691821 7.129175 4.950249 23 H 8.060295 8.572108 8.695226 7.122662 4.943334 21 22 23 21 O 0.000000 22 H 2.655318 0.000000 23 H 2.650430 1.763712 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.468085 0.027066 0.001123 2 6 0 -4.232862 -1.273895 -0.004703 3 1 0 -5.302006 -1.055673 -0.004170 4 1 0 -4.007812 -1.862202 -0.895082 5 1 0 -4.008520 -1.869704 0.880855 6 8 0 -2.037794 -0.286055 0.001096 7 6 0 -1.204202 0.747644 0.001434 8 6 0 0.233969 0.322059 0.001801 9 6 0 1.214309 1.347187 -0.002135 10 6 0 2.544413 1.036168 -0.004354 11 6 0 2.942980 -0.339215 0.005732 12 6 0 1.953273 -1.375647 0.001223 13 6 0 0.627732 -1.041336 0.003025 14 1 0 -0.134979 -1.806633 0.003684 15 1 0 2.266331 -2.412424 -0.002598 16 7 0 4.236377 -0.656423 -0.011641 17 1 0 4.547368 -1.619368 0.030758 18 1 0 4.956577 0.054821 0.025475 19 1 0 3.299933 1.812210 -0.011981 20 1 0 0.873828 2.374100 -0.004932 21 8 0 -1.520879 1.912175 0.003127 22 1 0 -3.673350 0.631775 0.885262 23 1 0 -3.671792 0.638910 -0.878435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5571556 0.4450492 0.3808814 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 43 beta electrons nuclear repulsion energy 663.0054791962 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= 1.45D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611580/Gau-19140.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000007 -0.000003 -0.000153 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 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(UB3LYP) = -554.699238094 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7699 S= 0.5099 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7699, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003024782 0.000080142 0.000119117 2 6 -0.000485778 -0.000013426 -0.000698090 3 1 0.000172377 0.000005851 0.000112945 4 1 -0.000097699 0.000147844 0.000182054 5 1 -0.000090095 -0.000155778 0.000185387 6 8 -0.003524846 -0.000009547 -0.000245563 7 6 0.003035505 -0.000205241 0.002088945 8 6 -0.004372262 -0.000090861 -0.001354082 9 6 -0.000717323 0.000009533 0.001599375 10 6 0.001571804 -0.000730464 0.001980114 11 6 -0.000965383 0.002871809 -0.000388652 12 6 0.002075550 -0.000682408 -0.000463705 13 6 0.001881420 0.000094923 -0.002123202 14 1 -0.000115600 0.000082323 0.000505501 15 1 -0.000382838 -0.000115273 0.000025022 16 7 -0.000286376 -0.003187524 -0.000054898 17 1 0.000351257 0.000934789 0.000286893 18 1 0.000445439 0.000913938 0.000053553 19 1 -0.000204864 -0.000101102 -0.000209874 20 1 0.000108419 0.000100470 -0.000346974 21 8 -0.000530393 0.000072982 -0.001402286 22 1 -0.000449939 -0.000200023 0.000065824 23 1 -0.000443157 0.000177041 0.000082595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004372262 RMS 0.001235199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058613 RMS 0.000623319 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 3 4 DE= -1.30D-03 DEPred=-1.18D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.4270D+00 7.1334D-01 Trust test= 1.11D+00 RLast= 2.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.01490 0.01654 0.01985 0.02027 Eigenvalues --- 0.02372 0.02560 0.02602 0.02741 0.02819 Eigenvalues --- 0.02830 0.02833 0.02838 0.02838 0.02842 Eigenvalues --- 0.02843 0.05210 0.05313 0.05410 0.05734 Eigenvalues --- 0.11471 0.13684 0.15590 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16022 Eigenvalues --- 0.16060 0.21949 0.21996 0.22969 0.24010 Eigenvalues --- 0.24528 0.24979 0.24994 0.25206 0.27619 Eigenvalues --- 0.28966 0.31759 0.31855 0.32093 0.32113 Eigenvalues --- 0.32419 0.33224 0.33242 0.33269 0.33485 Eigenvalues --- 0.38585 0.44371 0.44423 0.45554 0.50133 Eigenvalues --- 0.50201 0.50606 0.52329 0.56099 0.56237 Eigenvalues --- 0.56462 0.59858 1.00553 RFO step: Lambda=-2.53929105D-04 EMin= 3.14100085D-03 Quartic linear search produced a step of 0.22255. Iteration 1 RMS(Cart)= 0.01185778 RMS(Int)= 0.00057457 Iteration 2 RMS(Cart)= 0.00026848 RMS(Int)= 0.00051849 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00051849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85181 -0.00017 -0.00050 -0.00075 -0.00125 2.85055 R2 2.76687 0.00152 0.00429 0.00264 0.00693 2.77380 R3 2.06102 -0.00009 0.00162 -0.00129 0.00033 2.06135 R4 2.06099 -0.00009 0.00163 -0.00129 0.00034 2.06132 R5 2.06205 0.00020 0.00175 -0.00024 0.00151 2.06356 R6 2.06104 0.00023 0.00121 0.00011 0.00131 2.06235 R7 2.06104 0.00023 0.00120 0.00012 0.00132 2.06236 R8 2.50943 -0.00031 -0.00040 -0.00082 -0.00122 2.50821 R9 2.83425 0.00073 0.00676 -0.00019 0.00658 2.84082 R10 2.28056 0.00048 -0.00153 0.00134 -0.00019 2.28038 R11 2.68046 -0.00214 0.00051 -0.00440 -0.00390 2.67656 R12 2.68174 -0.00306 -0.00028 -0.00605 -0.00633 2.67541 R13 2.58134 -0.00160 -0.00112 -0.00270 -0.00382 2.57752 R14 2.04447 0.00030 0.00139 0.00024 0.00163 2.04610 R15 2.70609 -0.00066 0.00137 -0.00112 0.00026 2.70635 R16 2.04677 0.00024 0.00128 0.00014 0.00142 2.04819 R17 2.70814 -0.00079 0.00145 -0.00144 0.00002 2.70816 R18 2.51681 -0.00057 -0.00309 -0.00019 -0.00329 2.51353 R19 2.58335 -0.00127 -0.00119 -0.00195 -0.00314 2.58021 R20 2.04661 0.00032 0.00131 0.00044 0.00175 2.04836 R21 2.04179 0.00048 0.00148 0.00090 0.00237 2.04416 R22 1.91393 -0.00017 -0.00076 -0.00016 -0.00092 1.91300 R23 1.91407 -0.00016 -0.00078 -0.00013 -0.00091 1.91316 A1 1.88671 -0.00065 -0.00021 -0.00532 -0.00554 1.88118 A2 1.96679 0.00014 0.00042 0.00150 0.00190 1.96870 A3 1.96693 0.00013 0.00040 0.00151 0.00188 1.96881 A4 1.87805 0.00007 -0.00141 -0.00166 -0.00307 1.87498 A5 1.87802 0.00009 -0.00143 -0.00137 -0.00280 1.87522 A6 1.88343 0.00021 0.00204 0.00501 0.00703 1.89046 A7 1.90089 -0.00001 0.00053 -0.00070 -0.00017 1.90072 A8 1.94291 0.00013 -0.00020 0.00121 0.00101 1.94392 A9 1.94288 0.00014 -0.00025 0.00129 0.00104 1.94392 A10 1.88646 -0.00007 -0.00033 -0.00055 -0.00088 1.88558 A11 1.88640 -0.00008 -0.00033 -0.00054 -0.00086 1.88554 A12 1.90259 -0.00012 0.00056 -0.00081 -0.00025 1.90234 A13 2.03392 -0.00081 0.00086 -0.00456 -0.00370 2.03022 A14 1.96173 -0.00153 0.00463 -0.01045 -0.00582 1.95591 A15 2.19744 0.00238 -0.00383 0.01379 0.00996 2.20740 A16 2.12402 -0.00085 -0.00081 -0.00334 -0.00415 2.11987 A17 2.04615 0.00028 -0.00035 0.00184 0.00149 2.04765 A18 2.13967 -0.00116 0.00067 -0.00535 -0.00468 2.13499 A19 2.09736 0.00088 -0.00032 0.00352 0.00319 2.10055 A20 2.10416 -0.00034 0.00078 -0.00259 -0.00182 2.10235 A21 2.05838 0.00039 -0.00130 0.00307 0.00177 2.06015 A22 2.12064 -0.00005 0.00052 -0.00048 0.00004 2.12069 A23 2.08253 0.00028 -0.00010 0.00200 0.00190 2.08443 A24 2.11309 0.00004 0.00168 -0.00041 0.00126 2.11435 A25 2.08756 -0.00032 -0.00157 -0.00159 -0.00316 2.08440 A26 2.09715 -0.00084 -0.00113 -0.00232 -0.00355 2.09360 A27 2.09319 0.00054 0.00078 0.00195 0.00260 2.09579 A28 2.09253 0.00030 0.00055 0.00083 0.00126 2.09379 A29 2.08607 0.00018 0.00085 0.00083 0.00168 2.08776 A30 2.08601 -0.00031 -0.00174 -0.00151 -0.00326 2.08276 A31 2.11110 0.00013 0.00089 0.00069 0.00158 2.11267 A32 2.09901 -0.00016 -0.00000 -0.00131 -0.00132 2.09769 A33 2.07673 0.00028 -0.00030 0.00208 0.00179 2.07852 A34 2.10745 -0.00012 0.00030 -0.00077 -0.00047 2.10698 A35 2.12245 -0.00022 0.00250 -0.00011 -0.00068 2.12177 A36 2.12092 -0.00023 0.00234 -0.00016 -0.00090 2.12002 A37 2.03506 0.00057 0.00406 0.00536 0.00634 2.04140 D1 3.14103 -0.00000 0.00015 0.00019 0.00034 3.14137 D2 -1.06384 -0.00002 -0.00004 -0.00020 -0.00024 -1.06408 D3 1.06282 0.00001 0.00037 0.00051 0.00088 1.06370 D4 1.06784 0.00025 0.00179 0.00483 0.00662 1.07446 D5 -3.13704 0.00023 0.00159 0.00444 0.00604 -3.13099 D6 -1.01038 0.00026 0.00200 0.00515 0.00716 -1.00322 D7 -1.06890 -0.00024 -0.00152 -0.00410 -0.00563 -1.07453 D8 1.00941 -0.00026 -0.00171 -0.00449 -0.00621 1.00320 D9 3.13607 -0.00022 -0.00131 -0.00377 -0.00509 3.13098 D10 3.13782 0.00001 0.00007 0.00064 0.00071 3.13853 D11 -1.01660 -0.00016 -0.00037 -0.00160 -0.00196 -1.01856 D12 1.00890 0.00017 0.00056 0.00270 0.00325 1.01215 D13 3.14129 0.00005 -0.00051 0.00259 0.00210 -3.13980 D14 0.00140 -0.00005 0.00002 -0.00272 -0.00271 -0.00131 D15 3.13817 -0.00002 0.00030 -0.00149 -0.00118 3.13699 D16 -0.00104 -0.00007 0.00001 -0.00355 -0.00352 -0.00457 D17 -0.00505 0.00007 -0.00021 0.00359 0.00337 -0.00167 D18 3.13893 0.00002 -0.00049 0.00153 0.00103 3.13995 D19 -3.13964 -0.00004 -0.00022 -0.00154 -0.00177 -3.14141 D20 0.00025 -0.00001 -0.00029 -0.00026 -0.00055 -0.00030 D21 -0.00037 0.00001 0.00006 0.00046 0.00052 0.00015 D22 3.13952 0.00003 -0.00001 0.00174 0.00174 3.14126 D23 3.13982 0.00004 0.00022 0.00148 0.00169 3.14152 D24 0.00004 0.00001 0.00029 0.00024 0.00053 0.00057 D25 0.00068 -0.00001 -0.00008 -0.00063 -0.00072 -0.00004 D26 -3.13910 -0.00004 -0.00000 -0.00188 -0.00189 -3.14099 D27 -0.00673 0.00014 0.00196 0.00536 0.00734 0.00061 D28 3.13661 0.00010 0.00109 0.00393 0.00503 -3.14154 D29 3.13663 0.00011 0.00203 0.00403 0.00607 -3.14048 D30 -0.00321 0.00007 0.00116 0.00260 0.00377 0.00055 D31 0.01355 -0.00029 -0.00399 -0.01106 -0.01502 -0.00147 D32 3.12830 0.00021 0.00193 0.00887 0.01079 3.13910 D33 -3.12976 -0.00025 -0.00312 -0.00965 -0.01275 3.14067 D34 -0.01501 0.00025 0.00280 0.01028 0.01307 -0.00195 D35 -0.01327 0.00029 0.00396 0.01091 0.01485 0.00158 D36 3.12935 0.00026 0.00313 0.00988 0.01298 -3.14086 D37 -3.12803 -0.00021 -0.00196 -0.00902 -0.01095 -3.13899 D38 0.01458 -0.00024 -0.00280 -0.01005 -0.01283 0.00176 D39 3.10001 0.00050 0.02217 0.01958 0.04172 -3.14145 D40 0.06665 -0.00096 -0.02741 -0.03847 -0.06591 0.00074 D41 -0.06835 0.00098 0.02802 0.03940 0.06746 -0.00089 D42 -3.10171 -0.00048 -0.02156 -0.01865 -0.04017 3.14130 D43 0.00613 -0.00013 -0.00191 -0.00503 -0.00695 -0.00082 D44 -3.13730 -0.00010 -0.00199 -0.00376 -0.00576 3.14012 D45 -3.13650 -0.00010 -0.00107 -0.00398 -0.00505 -3.14155 D46 0.00325 -0.00007 -0.00115 -0.00271 -0.00386 -0.00061 Item Value Threshold Converged? Maximum Force 0.003059 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.051287 0.001800 NO RMS Displacement 0.011891 0.001200 NO Predicted change in Energy=-1.656005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063400 0.028915 0.043335 2 6 0 -0.075648 0.022154 1.545346 3 1 0 0.920118 0.045840 1.992925 4 1 0 -0.625469 0.896473 1.897915 5 1 0 -0.581403 -0.879905 1.893998 6 8 0 -1.286582 -0.003576 -0.532014 7 6 0 -1.361875 0.001086 -1.857157 8 6 0 -2.784442 -0.031267 -2.342094 9 6 0 -2.994099 -0.023727 -3.742844 10 6 0 -4.258857 -0.051546 -4.252758 11 6 0 -5.377278 -0.087803 -3.358977 12 6 0 -5.161139 -0.096398 -1.942299 13 6 0 -3.886383 -0.067991 -1.453963 14 1 0 -3.702760 -0.072540 -0.387950 15 1 0 -6.014906 -0.124621 -1.275050 16 7 0 -6.616273 -0.112326 -3.842154 17 1 0 -7.422981 -0.138000 -3.231131 18 1 0 -6.795154 -0.106663 -4.838609 19 1 0 -4.432144 -0.046171 -5.322657 20 1 0 -2.124618 0.005050 -4.387458 21 8 0 -0.434146 0.030529 -2.628283 22 1 0 0.600955 -0.841460 -0.335304 23 1 0 0.557063 0.926487 -0.331523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508449 0.000000 3 H 2.129590 1.091989 0.000000 4 H 2.160246 1.091349 1.766761 0.000000 5 H 2.160250 1.091355 1.766736 1.776930 0.000000 6 O 1.467833 2.404672 3.353698 2.674269 2.674092 7 C 2.375722 3.637561 4.475783 3.929959 3.931469 8 C 3.715387 4.738418 5.702816 4.847633 4.849541 9 C 4.866849 6.040233 6.944421 6.186706 6.190972 10 C 6.094652 7.150012 8.114174 7.206318 7.210579 11 C 6.417968 7.223001 8.265465 7.154257 7.156926 12 C 5.590550 6.167653 7.244854 6.025391 6.025367 13 C 4.225172 4.850328 5.915780 4.774813 4.773986 14 H 3.792131 4.111270 5.201306 3.953971 3.949937 15 H 6.221536 6.576546 7.668330 6.336906 6.335320 16 N 7.728842 8.474846 9.532594 8.357978 8.361356 17 H 8.172875 8.764911 9.845398 8.578077 8.580476 18 H 8.419710 9.269478 10.306238 9.189780 9.194379 19 H 7.000673 8.133461 9.064928 8.216812 8.222131 20 H 4.941651 6.276681 7.069750 6.522882 6.528503 21 O 2.717553 4.189006 4.815582 4.612258 4.615366 22 H 1.090819 2.177261 2.511935 3.084119 2.523734 23 H 1.090806 2.177334 2.512053 2.523822 3.084170 6 7 8 9 10 6 O 0.000000 7 C 1.327288 0.000000 8 C 2.349625 1.503299 0.000000 9 C 3.636681 2.494110 1.416373 0.000000 10 C 4.762420 3.759544 2.413492 1.363964 0.000000 11 C 4.973188 4.287986 2.785685 2.414746 1.432140 12 C 4.124283 3.801468 2.410968 2.818387 2.480795 13 C 2.759185 2.557436 1.415768 2.457052 2.823519 14 H 2.421451 2.764730 2.159557 3.429270 3.904667 15 H 4.787881 4.690986 3.403409 3.901982 3.457715 16 N 6.274906 5.617986 4.115784 3.624618 2.393680 17 H 6.705124 6.216442 4.724173 4.459809 3.326090 18 H 6.992978 6.198483 4.724837 3.956716 2.603664 19 H 5.731198 4.630170 3.405716 2.136419 1.083855 20 H 3.945481 2.642766 2.149465 1.082752 2.139234 21 O 2.263217 1.206723 2.368462 2.792588 4.156208 22 H 2.074498 2.622713 4.018026 5.020402 6.291914 23 H 2.074667 2.620353 4.015638 5.015054 6.286948 11 12 13 14 15 11 C 0.000000 12 C 1.433097 0.000000 13 C 2.419139 1.365387 0.000000 14 H 3.410461 2.131535 1.081722 0.000000 15 H 2.179605 1.083944 2.136780 2.477031 0.000000 16 N 1.330102 2.393139 3.627357 4.519033 2.636629 17 H 2.050308 2.603602 3.958630 4.682735 2.410208 18 H 2.049400 3.325466 4.462989 5.419634 3.648021 19 H 2.179691 3.458436 3.907061 4.988389 4.346770 20 H 3.412651 3.899943 3.422651 4.300303 4.983797 21 O 4.998246 4.778195 3.647831 3.964031 5.744579 22 H 6.741652 6.028207 4.688908 4.372182 6.720610 23 H 6.738743 6.028162 4.689678 4.375766 6.722042 16 17 18 19 20 16 N 0.000000 17 H 1.012317 0.000000 18 H 1.012400 1.726016 0.000000 19 H 2.639448 3.650756 2.412836 0.000000 20 H 4.526157 5.424961 4.693605 2.490361 0.000000 21 O 6.301792 7.016811 6.735487 4.821775 2.439885 22 H 8.057172 8.559452 8.690346 7.130096 4.956337 23 H 8.053596 8.556983 8.685408 7.123880 4.948845 21 22 23 21 O 0.000000 22 H 2.662621 0.000000 23 H 2.657130 1.768496 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.467620 0.025553 -0.000232 2 6 0 -4.221920 -1.280743 -0.006419 3 1 0 -5.293479 -1.070503 -0.007594 4 1 0 -3.991962 -1.868704 -0.896623 5 1 0 -3.995238 -1.875230 0.880291 6 8 0 -2.033047 -0.285143 0.001543 7 6 0 -1.206006 0.752978 0.003275 8 6 0 0.235551 0.326576 0.002500 9 6 0 1.215869 1.348864 -0.001587 10 6 0 2.543010 1.034073 -0.002727 11 6 0 2.939816 -0.341996 -0.000509 12 6 0 1.945024 -1.373562 0.004698 13 6 0 0.622182 -1.035373 0.005639 14 1 0 -0.143529 -1.799443 0.008172 15 1 0 2.256629 -2.411748 0.007030 16 7 0 4.230429 -0.663665 -0.004457 17 1 0 4.536080 -1.628736 -0.003124 18 1 0 4.952061 0.046395 -0.008419 19 1 0 3.302518 1.807300 -0.005799 20 1 0 0.878353 2.377663 -0.004215 21 8 0 -1.517964 1.918681 0.002253 22 1 0 -3.672574 0.627786 0.885881 23 1 0 -3.669217 0.634357 -0.882600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5476196 0.4464179 0.3816744 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 43 beta electrons nuclear repulsion energy 663.3278093241 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= 1.43D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611580/Gau-19140.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000022 0.000007 0.000128 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7699 S= 0.5099 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(UB3LYP) = -554.699404162 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7697, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977723 0.000011478 0.000011634 2 6 0.000224164 -0.000005933 0.000279228 3 1 -0.000258375 -0.000004186 -0.000000325 4 1 0.000118410 -0.000190659 -0.000089279 5 1 0.000109132 0.000200560 -0.000087121 6 8 -0.000478562 -0.000122932 -0.000668148 7 6 -0.000385221 0.000376943 0.000069730 8 6 -0.000619475 -0.000099531 -0.000231044 9 6 0.000764342 0.000003723 0.000684119 10 6 -0.000691562 0.000010427 -0.000062040 11 6 0.001092100 0.000036788 0.000507399 12 6 -0.000809709 0.000025066 -0.000394150 13 6 0.001173672 0.000036498 0.000087094 14 1 -0.000186058 -0.000040898 -0.000427127 15 1 0.000186352 0.000016302 -0.000118813 16 7 -0.000584709 -0.000076210 -0.000282352 17 1 -0.000113732 -0.000000030 0.000115182 18 1 -0.000032578 0.000002232 -0.000176715 19 1 0.000071277 0.000018486 0.000173154 20 1 -0.000300490 -0.000046122 0.000089566 21 8 0.000126289 -0.000145457 0.000202291 22 1 -0.000190602 0.000286756 0.000160287 23 1 -0.000192389 -0.000293299 0.000157429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173672 RMS 0.000364074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893497 RMS 0.000208344 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 3 4 5 DE= -1.66D-04 DEPred=-1.66D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.4270D+00 3.6452D-01 Trust test= 1.00D+00 RLast= 1.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00314 0.01488 0.01561 0.01985 0.02027 Eigenvalues --- 0.02407 0.02560 0.02597 0.02741 0.02820 Eigenvalues --- 0.02830 0.02833 0.02838 0.02842 0.02843 Eigenvalues --- 0.02847 0.05258 0.05294 0.05398 0.05732 Eigenvalues --- 0.11461 0.13656 0.15639 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16019 Eigenvalues --- 0.16049 0.21987 0.22024 0.22978 0.24006 Eigenvalues --- 0.24528 0.24950 0.25005 0.25290 0.28544 Eigenvalues --- 0.29032 0.31759 0.31797 0.32112 0.32114 Eigenvalues --- 0.32393 0.33228 0.33244 0.33281 0.33750 Eigenvalues --- 0.38251 0.44423 0.44456 0.45739 0.49746 Eigenvalues --- 0.50377 0.50639 0.52300 0.55990 0.56194 Eigenvalues --- 0.56463 0.59958 1.00528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.39195487D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03251 -0.03251 Iteration 1 RMS(Cart)= 0.00409872 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85055 0.00009 -0.00004 0.00032 0.00028 2.85083 R2 2.77380 0.00089 0.00023 0.00190 0.00212 2.77592 R3 2.06135 -0.00038 0.00001 -0.00116 -0.00114 2.06021 R4 2.06132 -0.00038 0.00001 -0.00117 -0.00116 2.06017 R5 2.06356 -0.00024 0.00005 -0.00072 -0.00067 2.06289 R6 2.06235 -0.00024 0.00004 -0.00072 -0.00068 2.06167 R7 2.06236 -0.00024 0.00004 -0.00073 -0.00069 2.06167 R8 2.50821 -0.00022 -0.00004 -0.00034 -0.00038 2.50784 R9 2.84082 0.00006 0.00021 -0.00009 0.00013 2.84095 R10 2.28038 -0.00004 -0.00001 0.00003 0.00002 2.28040 R11 2.67656 -0.00063 -0.00013 -0.00117 -0.00130 2.67526 R12 2.67541 -0.00060 -0.00021 -0.00110 -0.00130 2.67411 R13 2.57752 0.00036 -0.00012 0.00062 0.00049 2.57801 R14 2.04610 -0.00030 0.00005 -0.00087 -0.00082 2.04529 R15 2.70635 -0.00040 0.00001 -0.00078 -0.00077 2.70558 R16 2.04819 -0.00018 0.00005 -0.00052 -0.00048 2.04771 R17 2.70816 -0.00044 0.00000 -0.00083 -0.00083 2.70733 R18 2.51353 0.00081 -0.00011 0.00174 0.00164 2.51516 R19 2.58021 0.00055 -0.00010 0.00099 0.00088 2.58109 R20 2.04836 -0.00022 0.00006 -0.00063 -0.00058 2.04778 R21 2.04416 -0.00045 0.00008 -0.00132 -0.00125 2.04291 R22 1.91300 0.00016 -0.00003 0.00037 0.00034 1.91335 R23 1.91316 0.00018 -0.00003 0.00042 0.00039 1.91355 A1 1.88118 0.00022 -0.00018 0.00103 0.00085 1.88202 A2 1.96870 -0.00007 0.00006 -0.00046 -0.00040 1.96830 A3 1.96881 -0.00007 0.00006 -0.00045 -0.00039 1.96843 A4 1.87498 -0.00006 -0.00010 -0.00001 -0.00011 1.87487 A5 1.87522 -0.00007 -0.00009 -0.00020 -0.00029 1.87493 A6 1.89046 0.00005 0.00023 0.00012 0.00035 1.89081 A7 1.90072 0.00017 -0.00001 0.00119 0.00118 1.90190 A8 1.94392 -0.00004 0.00003 -0.00034 -0.00031 1.94362 A9 1.94392 -0.00004 0.00003 -0.00030 -0.00026 1.94366 A10 1.88558 -0.00005 -0.00003 -0.00018 -0.00021 1.88538 A11 1.88554 -0.00005 -0.00003 -0.00015 -0.00018 1.88536 A12 1.90234 0.00001 -0.00001 -0.00021 -0.00022 1.90212 A13 2.03022 -0.00004 -0.00012 -0.00018 -0.00030 2.02992 A14 1.95591 0.00038 -0.00019 0.00154 0.00134 1.95725 A15 2.20740 -0.00046 0.00032 -0.00187 -0.00155 2.20585 A16 2.11987 0.00008 -0.00013 0.00035 0.00020 2.12007 A17 2.04765 -0.00011 0.00005 -0.00032 -0.00027 2.04737 A18 2.13499 0.00014 -0.00015 0.00052 0.00037 2.13536 A19 2.10055 -0.00002 0.00010 -0.00020 -0.00010 2.10045 A20 2.10235 0.00005 -0.00006 0.00008 0.00002 2.10237 A21 2.06015 0.00009 0.00006 0.00071 0.00077 2.06092 A22 2.12069 -0.00013 0.00000 -0.00079 -0.00079 2.11990 A23 2.08443 0.00004 0.00006 0.00019 0.00025 2.08468 A24 2.11435 -0.00006 0.00004 -0.00041 -0.00037 2.11398 A25 2.08440 0.00002 -0.00010 0.00022 0.00012 2.08452 A26 2.09360 -0.00007 -0.00012 -0.00018 -0.00030 2.09330 A27 2.09579 -0.00001 0.00008 -0.00009 -0.00001 2.09578 A28 2.09379 0.00008 0.00004 0.00027 0.00031 2.09410 A29 2.08776 -0.00008 0.00005 -0.00024 -0.00019 2.08757 A30 2.08276 0.00006 -0.00011 0.00029 0.00018 2.08294 A31 2.11267 0.00002 0.00005 -0.00005 0.00001 2.11268 A32 2.09769 0.00008 -0.00004 0.00035 0.00031 2.09800 A33 2.07852 0.00008 0.00006 0.00058 0.00064 2.07916 A34 2.10698 -0.00015 -0.00002 -0.00093 -0.00095 2.10603 A35 2.12177 -0.00003 -0.00002 -0.00016 -0.00024 2.12153 A36 2.12002 0.00002 -0.00003 0.00012 0.00003 2.12005 A37 2.04140 0.00001 0.00021 0.00005 0.00020 2.04160 D1 3.14137 0.00001 0.00001 0.00015 0.00017 3.14154 D2 -1.06408 0.00002 -0.00001 0.00049 0.00048 -1.06360 D3 1.06370 -0.00002 0.00003 -0.00024 -0.00021 1.06349 D4 1.07446 -0.00002 0.00022 -0.00023 -0.00001 1.07445 D5 -3.13099 -0.00000 0.00020 0.00011 0.00030 -3.13069 D6 -1.00322 -0.00004 0.00023 -0.00062 -0.00038 -1.00360 D7 -1.07453 0.00002 -0.00018 0.00032 0.00013 -1.07440 D8 1.00320 0.00004 -0.00020 0.00065 0.00045 1.00365 D9 3.13098 -0.00000 -0.00017 -0.00008 -0.00024 3.13074 D10 3.13853 0.00001 0.00002 0.00042 0.00045 3.13898 D11 -1.01856 0.00001 -0.00006 0.00045 0.00039 -1.01817 D12 1.01215 0.00000 0.00011 0.00049 0.00059 1.01275 D13 -3.13980 -0.00010 0.00007 -0.00432 -0.00425 3.13913 D14 -0.00131 0.00010 -0.00009 0.00423 0.00414 0.00283 D15 3.13699 0.00011 -0.00004 0.00447 0.00443 3.14143 D16 -0.00457 0.00010 -0.00011 0.00419 0.00408 -0.00049 D17 -0.00167 -0.00009 0.00011 -0.00359 -0.00348 -0.00516 D18 3.13995 -0.00009 0.00003 -0.00387 -0.00384 3.13611 D19 -3.14141 -0.00000 -0.00006 -0.00014 -0.00020 3.14158 D20 -0.00030 0.00001 -0.00002 0.00036 0.00035 0.00004 D21 0.00015 0.00000 0.00002 0.00014 0.00015 0.00030 D22 3.14126 0.00002 0.00006 0.00064 0.00069 -3.14123 D23 3.14152 0.00000 0.00006 0.00013 0.00019 -3.14148 D24 0.00057 -0.00001 0.00002 -0.00043 -0.00041 0.00016 D25 -0.00004 -0.00000 -0.00002 -0.00016 -0.00018 -0.00022 D26 -3.14099 -0.00002 -0.00006 -0.00071 -0.00078 3.14142 D27 0.00061 -0.00001 0.00024 -0.00043 -0.00019 0.00041 D28 -3.14154 0.00000 0.00016 0.00014 0.00030 -3.14124 D29 -3.14048 -0.00003 0.00020 -0.00095 -0.00075 -3.14123 D30 0.00055 -0.00001 0.00012 -0.00038 -0.00026 0.00029 D31 -0.00147 0.00002 -0.00049 0.00075 0.00026 -0.00121 D32 3.13910 0.00004 0.00035 0.00129 0.00164 3.14074 D33 3.14067 0.00001 -0.00041 0.00019 -0.00022 3.14045 D34 -0.00195 0.00002 0.00042 0.00073 0.00115 -0.00079 D35 0.00158 -0.00002 0.00048 -0.00077 -0.00029 0.00129 D36 -3.14086 -0.00000 0.00042 -0.00005 0.00037 -3.14048 D37 -3.13899 -0.00004 -0.00036 -0.00131 -0.00167 -3.14065 D38 0.00176 -0.00002 -0.00042 -0.00059 -0.00100 0.00076 D39 -3.14145 -0.00000 0.00136 0.00018 0.00153 -3.13992 D40 0.00074 -0.00001 -0.00214 -0.00062 -0.00276 -0.00203 D41 -0.00089 0.00001 0.00219 0.00071 0.00291 0.00202 D42 3.14130 0.00001 -0.00131 -0.00008 -0.00138 3.13992 D43 -0.00082 0.00001 -0.00023 0.00047 0.00025 -0.00057 D44 3.14012 0.00003 -0.00019 0.00104 0.00085 3.14097 D45 -3.14155 -0.00001 -0.00016 -0.00026 -0.00043 3.14120 D46 -0.00061 0.00001 -0.00013 0.00030 0.00018 -0.00043 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.012724 0.001800 NO RMS Displacement 0.004093 0.001200 NO Predicted change in Energy=-6.960603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064476 0.028783 0.043661 2 6 0 -0.071498 0.019178 1.546086 3 1 0 0.924382 0.040111 1.992687 4 1 0 -0.619124 0.893423 1.901130 5 1 0 -0.578361 -0.882291 1.893512 6 8 0 -1.287301 0.000153 -0.530543 7 6 0 -1.363773 0.007217 -1.855408 8 6 0 -2.786115 -0.027131 -2.341078 9 6 0 -2.994518 -0.022838 -3.741333 10 6 0 -4.259062 -0.052833 -4.252350 11 6 0 -5.378110 -0.088298 -3.359975 12 6 0 -5.163172 -0.093520 -1.943541 13 6 0 -3.888303 -0.062997 -1.454319 14 1 0 -3.706435 -0.065806 -0.388669 15 1 0 -6.017074 -0.121520 -1.276952 16 7 0 -6.617306 -0.116812 -3.844798 17 1 0 -7.424698 -0.140715 -3.234306 18 1 0 -6.795184 -0.112384 -4.841648 19 1 0 -4.431005 -0.050215 -5.322222 20 1 0 -2.125358 0.004715 -4.385706 21 8 0 -0.435382 0.031959 -2.625921 22 1 0 0.599425 -0.841444 -0.337258 23 1 0 0.558876 0.925807 -0.329755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508596 0.000000 3 H 2.130322 1.091635 0.000000 4 H 2.159885 1.090988 1.766051 0.000000 5 H 2.159917 1.090990 1.766040 1.776198 0.000000 6 O 1.468956 2.406435 3.355567 2.675336 2.675321 7 C 2.376305 3.638720 4.477117 3.930832 3.932238 8 C 3.716985 4.741449 5.705596 4.851762 4.851518 9 C 4.866856 6.041739 6.945554 6.190268 6.190957 10 C 6.095519 7.152814 8.116478 7.211786 7.211600 11 C 6.420295 7.227802 8.269757 7.161770 7.160107 12 C 5.593946 6.173762 7.250521 6.033566 6.030392 13 C 4.228100 4.855635 5.920678 4.781350 4.778591 14 H 3.796792 4.118649 5.208315 3.961665 3.957252 15 H 6.225099 6.583253 7.674665 6.345721 6.341153 16 N 7.732239 8.481022 9.538235 8.367464 8.365585 17 H 8.176890 8.771960 9.851969 8.588247 8.585848 18 H 8.422655 9.275151 10.311309 9.198936 9.198045 19 H 7.000592 8.135341 9.066213 8.221782 8.222045 20 H 4.941179 6.277317 7.070083 6.525554 6.527523 21 O 2.715978 4.187866 4.814620 4.611949 4.613195 22 H 1.090214 2.176648 2.512247 3.083020 2.522931 23 H 1.090194 2.176725 2.512328 2.523011 3.083090 6 7 8 9 10 6 O 0.000000 7 C 1.327089 0.000000 8 C 2.350579 1.503367 0.000000 9 C 3.636522 2.493380 1.415685 0.000000 10 C 4.762984 3.759207 2.413130 1.364225 0.000000 11 C 4.974759 4.288094 2.785737 2.414794 1.431733 12 C 4.126465 3.801756 2.410984 2.817820 2.479852 13 C 2.760899 2.557158 1.415078 2.455788 2.822506 14 H 2.424188 2.764910 2.158793 3.427685 3.903024 15 H 4.789852 4.690885 3.402995 3.901122 3.456634 16 N 6.277493 5.618956 4.116703 3.625483 2.394056 17 H 6.708042 6.217561 4.725168 4.460658 3.326468 18 H 6.995361 6.199368 4.725755 3.957749 2.604368 19 H 5.731107 4.629255 3.404910 2.136224 1.083604 20 H 3.945205 2.642428 2.148981 1.082320 2.138642 21 O 2.262164 1.206736 2.368664 2.792190 4.156079 22 H 2.074941 2.622814 4.017496 5.017396 6.289257 23 H 2.074975 2.620687 4.017770 5.016513 6.289437 11 12 13 14 15 11 C 0.000000 12 C 1.432658 0.000000 13 C 2.419026 1.365855 0.000000 14 H 3.409349 2.130839 1.081062 0.000000 15 H 2.179074 1.083639 2.136949 2.476127 0.000000 16 N 1.330967 2.393706 3.628325 4.518916 2.637069 17 H 2.051113 2.604382 3.959859 4.682814 2.411018 18 H 2.050375 3.326086 4.463899 5.419554 3.648643 19 H 2.179191 3.457373 3.905811 4.986500 4.345677 20 H 3.411916 3.898991 3.421343 4.298963 4.982544 21 O 4.998385 4.778429 3.647510 3.964170 5.744437 22 H 6.740547 6.028852 4.689724 4.375465 6.721561 23 H 6.742288 6.032012 4.692524 4.379458 6.725861 16 17 18 19 20 16 N 0.000000 17 H 1.012499 0.000000 18 H 1.012606 1.726453 0.000000 19 H 2.639532 3.650998 2.413330 0.000000 20 H 4.526030 5.424931 4.693492 2.489193 0.000000 21 O 6.302696 7.017869 6.736272 4.820974 2.440001 22 H 8.056620 8.559817 8.689149 7.126088 4.952813 23 H 8.058547 8.562205 8.690065 7.125746 4.950178 21 22 23 21 O 0.000000 22 H 2.659255 0.000000 23 H 2.657045 1.767732 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.468850 0.026508 0.001611 2 6 0 -4.225896 -1.278380 -0.001856 3 1 0 -5.296926 -1.067295 0.000022 4 1 0 -3.999370 -1.866856 -0.892158 5 1 0 -3.997437 -1.872748 0.884029 6 8 0 -2.033552 -0.286132 -0.000927 7 6 0 -1.205715 0.751101 -0.001522 8 6 0 0.236102 0.325338 -0.000724 9 6 0 1.215201 1.347849 -0.001467 10 6 0 2.542832 1.033992 -0.000795 11 6 0 2.940901 -0.341289 0.000155 12 6 0 1.947137 -1.373248 0.001892 13 6 0 0.623667 -1.035631 0.001097 14 1 0 -0.140458 -1.800358 0.001803 15 1 0 2.259195 -2.410982 0.003646 16 7 0 4.232687 -0.661854 -0.000168 17 1 0 4.539139 -1.626862 -0.000955 18 1 0 4.953773 0.049060 -0.002829 19 1 0 3.301301 1.807893 -0.001028 20 1 0 0.877864 2.376254 -0.002522 21 8 0 -1.518446 1.916603 0.002562 22 1 0 -3.670149 0.628861 0.887735 23 1 0 -3.672044 0.634802 -0.879986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5520909 0.4459650 0.3814407 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 43 beta electrons nuclear repulsion energy 663.2792096476 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= 1.43D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611580/Gau-19140.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000008 -0.000015 -0.000024 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 Requested convergence on RMS density matrix=1.00D-08 within 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(UB3LYP) = -554.699409841 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7697, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498596 0.000011274 0.000175515 2 6 -0.000073490 0.000004413 -0.000006942 3 1 -0.000007518 -0.000001476 -0.000042364 4 1 -0.000002233 0.000000339 0.000004161 5 1 -0.000002077 -0.000001589 0.000002688 6 8 -0.000387709 0.000202695 -0.000183621 7 6 0.000037652 -0.000663334 0.000178157 8 6 -0.000215146 0.000221280 -0.000036381 9 6 0.000274174 -0.000008278 0.000253363 10 6 -0.000389396 0.000005916 -0.000070605 11 6 0.000327354 -0.000068392 0.000161960 12 6 -0.000387013 0.000011804 -0.000233695 13 6 0.000419467 -0.000005436 -0.000048424 14 1 -0.000043662 -0.000011364 0.000026550 15 1 0.000047480 0.000022453 0.000025082 16 7 -0.000046842 0.000077326 -0.000036949 17 1 0.000011041 -0.000031544 0.000011168 18 1 0.000015163 -0.000033052 0.000003800 19 1 0.000041297 0.000023764 0.000005731 20 1 -0.000030550 -0.000010397 -0.000035709 21 8 0.000027974 0.000252826 -0.000104988 22 1 -0.000062625 -0.000001165 -0.000032475 23 1 -0.000051938 0.000001938 -0.000016022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663334 RMS 0.000170476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307536 RMS 0.000071710 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 3 4 5 6 DE= -5.68D-06 DEPred=-6.96D-06 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4270D+00 3.8239D-02 Trust test= 8.16D-01 RLast= 1.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.01479 0.01557 0.01985 0.02027 Eigenvalues --- 0.02558 0.02583 0.02739 0.02804 0.02819 Eigenvalues --- 0.02830 0.02833 0.02838 0.02842 0.02842 Eigenvalues --- 0.03899 0.05253 0.05311 0.05459 0.05726 Eigenvalues --- 0.11510 0.13661 0.15003 0.15931 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16014 Eigenvalues --- 0.16171 0.21941 0.22113 0.23046 0.24000 Eigenvalues --- 0.24536 0.24696 0.24999 0.25317 0.28844 Eigenvalues --- 0.29460 0.30167 0.31759 0.32060 0.32113 Eigenvalues --- 0.32159 0.32941 0.33237 0.33256 0.33334 Eigenvalues --- 0.37413 0.40607 0.44423 0.44671 0.49035 Eigenvalues --- 0.50249 0.50577 0.52314 0.53832 0.56161 Eigenvalues --- 0.56461 0.60048 1.00647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.52820544D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.43968 0.59334 -0.03301 Iteration 1 RMS(Cart)= 0.00252262 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85083 -0.00003 -0.00020 0.00020 -0.00000 2.85083 R2 2.77592 0.00031 -0.00096 0.00236 0.00140 2.77732 R3 2.06021 -0.00002 0.00065 -0.00108 -0.00043 2.05978 R4 2.06017 -0.00002 0.00066 -0.00109 -0.00043 2.05974 R5 2.06289 -0.00002 0.00042 -0.00069 -0.00027 2.06262 R6 2.06167 0.00000 0.00042 -0.00064 -0.00021 2.06146 R7 2.06167 0.00000 0.00043 -0.00064 -0.00021 2.06146 R8 2.50784 -0.00010 0.00017 -0.00047 -0.00030 2.50754 R9 2.84095 -0.00004 0.00015 -0.00006 0.00009 2.84104 R10 2.28040 0.00009 -0.00002 0.00010 0.00008 2.28048 R11 2.67526 -0.00014 0.00060 -0.00127 -0.00067 2.67459 R12 2.67411 -0.00017 0.00052 -0.00125 -0.00073 2.67339 R13 2.57801 0.00018 -0.00040 0.00082 0.00042 2.57843 R14 2.04529 -0.00000 0.00051 -0.00079 -0.00027 2.04501 R15 2.70558 -0.00016 0.00044 -0.00092 -0.00048 2.70510 R16 2.04771 -0.00001 0.00031 -0.00049 -0.00017 2.04754 R17 2.70733 -0.00018 0.00046 -0.00100 -0.00053 2.70680 R18 2.51516 0.00003 -0.00102 0.00162 0.00060 2.51576 R19 2.58109 0.00022 -0.00060 0.00121 0.00061 2.58171 R20 2.04778 -0.00002 0.00038 -0.00061 -0.00023 2.04755 R21 2.04291 0.00002 0.00078 -0.00115 -0.00037 2.04254 R22 1.91335 -0.00000 -0.00022 0.00033 0.00011 1.91346 R23 1.91355 -0.00001 -0.00025 0.00036 0.00012 1.91366 A1 1.88202 -0.00007 -0.00066 0.00056 -0.00010 1.88193 A2 1.96830 0.00005 0.00029 -0.00008 0.00021 1.96850 A3 1.96843 0.00004 0.00028 -0.00013 0.00015 1.96858 A4 1.87487 -0.00002 -0.00004 -0.00041 -0.00045 1.87442 A5 1.87493 -0.00000 0.00007 -0.00043 -0.00036 1.87457 A6 1.89081 -0.00000 0.00004 0.00045 0.00048 1.89129 A7 1.90190 -0.00005 -0.00067 0.00079 0.00012 1.90203 A8 1.94362 0.00001 0.00021 -0.00022 -0.00002 1.94360 A9 1.94366 0.00001 0.00018 -0.00021 -0.00003 1.94363 A10 1.88538 0.00002 0.00009 -0.00010 -0.00001 1.88536 A11 1.88536 0.00002 0.00007 -0.00009 -0.00002 1.88534 A12 1.90212 -0.00000 0.00012 -0.00016 -0.00004 1.90208 A13 2.02992 -0.00005 0.00005 -0.00033 -0.00028 2.02964 A14 1.95725 -0.00005 -0.00094 0.00133 0.00038 1.95764 A15 2.20585 0.00009 0.00120 -0.00150 -0.00030 2.20554 A16 2.12007 -0.00004 -0.00025 0.00018 -0.00007 2.12000 A17 2.04737 -0.00003 0.00020 -0.00040 -0.00020 2.04717 A18 2.13536 -0.00001 -0.00036 0.00044 0.00008 2.13544 A19 2.10045 0.00005 0.00016 -0.00004 0.00012 2.10057 A20 2.10237 -0.00002 -0.00007 0.00002 -0.00005 2.10232 A21 2.06092 0.00006 -0.00037 0.00092 0.00055 2.06147 A22 2.11990 -0.00004 0.00044 -0.00094 -0.00050 2.11940 A23 2.08468 -0.00005 -0.00008 0.00001 -0.00007 2.08462 A24 2.11398 -0.00002 0.00025 -0.00049 -0.00024 2.11374 A25 2.08452 0.00006 -0.00017 0.00048 0.00031 2.08483 A26 2.09330 0.00009 0.00005 0.00013 0.00018 2.09348 A27 2.09578 -0.00006 0.00009 -0.00028 -0.00020 2.09559 A28 2.09410 -0.00003 -0.00013 0.00015 0.00002 2.09412 A29 2.08757 -0.00006 0.00016 -0.00043 -0.00027 2.08730 A30 2.08294 0.00008 -0.00021 0.00061 0.00040 2.08334 A31 2.11268 -0.00002 0.00005 -0.00018 -0.00013 2.11254 A32 2.09800 -0.00001 -0.00022 0.00031 0.00009 2.09809 A33 2.07916 0.00005 -0.00030 0.00080 0.00050 2.07966 A34 2.10603 -0.00004 0.00052 -0.00110 -0.00059 2.10544 A35 2.12153 -0.00001 0.00011 -0.00020 -0.00015 2.12139 A36 2.12005 -0.00001 -0.00005 0.00006 -0.00004 2.12001 A37 2.04160 0.00002 0.00010 0.00014 0.00018 2.04178 D1 3.14154 -0.00000 -0.00008 0.00004 -0.00005 3.14149 D2 -1.06360 -0.00001 -0.00028 0.00028 0.00000 -1.06360 D3 1.06349 0.00000 0.00015 -0.00023 -0.00008 1.06341 D4 1.07445 0.00003 0.00022 0.00022 0.00045 1.07490 D5 -3.13069 0.00003 0.00003 0.00047 0.00050 -3.13020 D6 -1.00360 0.00004 0.00045 -0.00004 0.00041 -1.00319 D7 -1.07440 -0.00003 -0.00026 -0.00021 -0.00047 -1.07487 D8 1.00365 -0.00004 -0.00045 0.00003 -0.00042 1.00322 D9 3.13074 -0.00002 -0.00003 -0.00047 -0.00051 3.13023 D10 3.13898 0.00000 -0.00023 0.00069 0.00046 3.13944 D11 -1.01817 0.00001 -0.00028 0.00068 0.00040 -1.01777 D12 1.01275 -0.00000 -0.00022 0.00078 0.00055 1.01330 D13 3.13913 0.00017 0.00245 0.00182 0.00426 -3.13979 D14 0.00283 -0.00017 -0.00241 -0.00182 -0.00423 -0.00140 D15 3.14143 -0.00015 -0.00252 -0.00115 -0.00368 3.13775 D16 -0.00049 -0.00016 -0.00240 -0.00171 -0.00412 -0.00460 D17 -0.00516 0.00016 0.00206 0.00227 0.00434 -0.00082 D18 3.13611 0.00015 0.00218 0.00171 0.00390 3.14001 D19 3.14158 -0.00001 0.00005 -0.00041 -0.00035 3.14123 D20 0.00004 -0.00001 -0.00021 0.00012 -0.00009 -0.00005 D21 0.00030 0.00000 -0.00007 0.00014 0.00007 0.00038 D22 -3.14123 0.00000 -0.00033 0.00067 0.00034 -3.14090 D23 -3.14148 0.00001 -0.00005 0.00039 0.00034 -3.14114 D24 0.00016 0.00001 0.00025 -0.00018 0.00007 0.00023 D25 -0.00022 -0.00000 0.00008 -0.00018 -0.00011 -0.00033 D26 3.14142 -0.00000 0.00037 -0.00075 -0.00038 3.14104 D27 0.00041 -0.00001 0.00035 -0.00063 -0.00028 0.00014 D28 -3.14124 -0.00001 -0.00000 -0.00006 -0.00006 -3.14131 D29 -3.14123 -0.00001 0.00062 -0.00117 -0.00055 3.14140 D30 0.00029 -0.00001 0.00027 -0.00061 -0.00034 -0.00004 D31 -0.00121 0.00002 -0.00064 0.00115 0.00051 -0.00070 D32 3.14074 0.00001 -0.00056 0.00148 0.00092 -3.14153 D33 3.14045 0.00002 -0.00030 0.00060 0.00030 3.14075 D34 -0.00079 0.00001 -0.00022 0.00093 0.00071 -0.00008 D35 0.00129 -0.00002 0.00065 -0.00120 -0.00054 0.00075 D36 -3.14048 -0.00002 0.00022 -0.00044 -0.00022 -3.14071 D37 -3.14065 -0.00001 0.00057 -0.00153 -0.00096 3.14158 D38 0.00076 -0.00001 0.00014 -0.00077 -0.00063 0.00012 D39 -3.13992 -0.00002 0.00052 -0.00036 0.00016 -3.13976 D40 -0.00203 0.00003 -0.00063 0.00018 -0.00045 -0.00248 D41 0.00202 -0.00003 0.00060 -0.00003 0.00057 0.00260 D42 3.13992 0.00002 -0.00055 0.00051 -0.00004 3.13988 D43 -0.00057 0.00001 -0.00037 0.00071 0.00034 -0.00023 D44 3.14097 0.00001 -0.00067 0.00129 0.00062 3.14159 D45 3.14120 0.00001 0.00007 -0.00006 0.00001 3.14122 D46 -0.00043 0.00001 -0.00023 0.00052 0.00029 -0.00015 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.010425 0.001800 NO RMS Displacement 0.002521 0.001200 NO Predicted change in Energy=-2.762827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065097 0.029081 0.043758 2 6 0 -0.070315 0.021248 1.546243 3 1 0 0.925502 0.044604 1.992516 4 1 0 -0.619404 0.894856 1.900250 5 1 0 -0.575380 -0.880580 1.894996 6 8 0 -1.287568 -0.002884 -0.530072 7 6 0 -1.364268 0.001701 -1.854778 8 6 0 -2.786645 -0.029984 -2.340670 9 6 0 -2.994552 -0.023339 -3.740630 10 6 0 -4.259198 -0.051267 -4.252107 11 6 0 -5.378248 -0.087287 -3.360166 12 6 0 -5.163895 -0.094602 -1.943939 13 6 0 -3.888743 -0.066157 -1.454423 14 1 0 -3.707641 -0.071148 -0.388848 15 1 0 -6.017707 -0.122797 -1.277444 16 7 0 -6.617550 -0.114864 -3.845641 17 1 0 -7.425161 -0.139000 -3.235351 18 1 0 -6.795002 -0.108919 -4.842622 19 1 0 -4.430582 -0.046774 -5.321969 20 1 0 -2.125628 0.004049 -4.385084 21 8 0 -0.435890 0.030763 -2.625218 22 1 0 0.600979 -0.840642 -0.336354 23 1 0 0.557177 0.926481 -0.331155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508596 0.000000 3 H 2.130305 1.091493 0.000000 4 H 2.159786 1.090876 1.765835 0.000000 5 H 2.159810 1.090877 1.765820 1.775990 0.000000 6 O 1.469695 2.406943 3.356097 2.675602 2.675541 7 C 2.376609 3.638907 4.477338 3.931003 3.932120 8 C 3.717716 4.742274 5.706321 4.851563 4.853254 9 C 4.866805 6.041869 6.945531 6.189018 6.192539 10 C 6.095936 7.153521 8.116996 7.210738 7.214233 11 C 6.421077 7.229024 8.270784 7.161227 7.163350 12 C 5.595407 6.175706 7.252297 6.034005 6.034041 13 C 4.229239 4.857162 5.922044 4.781836 4.781241 14 H 3.798781 4.121074 5.210595 3.963627 3.960074 15 H 6.226487 6.585243 7.676510 6.346261 6.344883 16 N 7.733428 8.482761 9.539766 8.367350 8.369532 17 H 8.178310 8.774000 9.853825 8.588456 8.590105 18 H 8.423580 9.276635 10.312558 9.198473 9.201884 19 H 7.000565 8.135656 9.066294 8.220231 8.224501 20 H 4.941107 6.277360 7.069994 6.524391 6.528801 21 O 2.715589 4.187460 4.814255 4.610878 4.613279 22 H 1.089988 2.176618 2.512492 3.082806 2.522765 23 H 1.089968 2.176653 2.512533 2.522799 3.082841 6 7 8 9 10 6 O 0.000000 7 C 1.326932 0.000000 8 C 2.350793 1.503413 0.000000 9 C 3.636192 2.492968 1.415330 0.000000 10 C 4.763032 3.759071 2.412977 1.364448 0.000000 11 C 4.974959 4.287907 2.785509 2.414715 1.431477 12 C 4.127147 3.801892 2.410993 2.817663 2.479514 13 C 2.761256 2.556924 1.414695 2.455230 2.822144 14 H 2.425151 2.765077 2.158596 3.427131 3.902484 15 H 4.790319 4.690768 3.402767 3.900852 3.456312 16 N 6.278076 5.619083 4.116792 3.625675 2.393968 17 H 6.708733 6.217732 4.725269 4.460827 3.326381 18 H 6.995796 6.199380 4.725772 3.957920 2.604291 19 H 5.730859 4.628828 3.404550 2.136203 1.083512 20 H 3.945062 2.642371 2.148891 1.082174 2.138426 21 O 2.261885 1.206776 2.368693 2.791741 4.155861 22 H 2.075085 2.622470 4.018762 5.018458 6.291070 23 H 2.075180 2.620801 4.016730 5.014125 6.287076 11 12 13 14 15 11 C 0.000000 12 C 1.432376 0.000000 13 C 2.418869 1.366180 0.000000 14 H 3.408800 2.130618 1.080866 0.000000 15 H 2.178968 1.083516 2.137058 2.475616 0.000000 16 N 1.331284 2.393741 3.628593 4.518728 2.637330 17 H 2.051367 2.604427 3.960210 4.682642 2.411346 18 H 2.050692 3.326121 4.464086 5.419347 3.648955 19 H 2.179078 3.457040 3.905366 4.985872 4.345450 20 H 3.411501 3.898716 3.420860 4.298642 4.982148 21 O 4.998098 4.778481 3.647238 3.964352 5.744280 22 H 6.742561 6.031142 4.691216 4.377109 6.723686 23 H 6.740319 6.031114 4.691829 4.380327 6.724994 16 17 18 19 20 16 N 0.000000 17 H 1.012557 0.000000 18 H 1.012668 1.726652 0.000000 19 H 2.639510 3.651025 2.413321 0.000000 20 H 4.525760 5.424703 4.693097 2.488604 0.000000 21 O 6.302663 7.017904 6.736074 4.820378 2.439888 22 H 8.059095 8.562441 8.691513 7.127636 4.953796 23 H 8.056843 8.560801 8.687918 7.122723 4.947996 21 22 23 21 O 0.000000 22 H 2.659576 0.000000 23 H 2.655413 1.767674 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.469453 0.026997 0.000043 2 6 0 -4.227030 -1.277576 -0.004970 3 1 0 -5.297861 -1.066205 -0.005760 4 1 0 -3.998547 -1.866301 -0.894470 5 1 0 -4.000961 -1.871764 0.881510 6 8 0 -2.033591 -0.286536 0.001151 7 6 0 -1.205612 0.750380 0.002900 8 6 0 0.236314 0.324823 0.001403 9 6 0 1.214804 1.347420 -0.001777 10 6 0 2.542747 1.033913 -0.002853 11 6 0 2.941069 -0.341028 -0.000910 12 6 0 1.947930 -1.373191 0.003002 13 6 0 0.624097 -1.035684 0.003967 14 1 0 -0.139327 -1.800830 0.006902 15 1 0 2.259966 -2.410802 0.005284 16 7 0 4.233300 -0.661112 -0.001855 17 1 0 4.540045 -1.626089 -0.002103 18 1 0 4.954093 0.050179 -0.006080 19 1 0 3.300727 1.808161 -0.005017 20 1 0 0.877715 2.375754 -0.003005 21 8 0 -1.518441 1.915904 0.002299 22 1 0 -3.672142 0.629477 0.885486 23 1 0 -3.669736 0.634948 -0.882178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5536644 0.4458402 0.3813847 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 43 beta electrons nuclear repulsion energy 663.2731352921 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= 1.43D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611580/Gau-19140.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000006 0.000012 -0.000009 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 Requested convergence on RMS density matrix=1.00D-08 within 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(UB3LYP) = -554.699411049 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7697, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120712 -0.000013708 0.000173785 2 6 -0.000126904 -0.000007381 -0.000100387 3 1 0.000085666 0.000003386 -0.000021134 4 1 -0.000036036 0.000060629 0.000025771 5 1 -0.000033356 -0.000061842 0.000025438 6 8 -0.000201194 -0.000127836 0.000021073 7 6 0.000122588 0.000420963 0.000147360 8 6 0.000046497 -0.000145368 0.000046440 9 6 -0.000038426 -0.000016471 -0.000040754 10 6 -0.000088085 0.000017049 -0.000026093 11 6 -0.000066012 -0.000077787 -0.000022246 12 6 -0.000038852 0.000017424 -0.000076372 13 6 -0.000060592 -0.000001910 -0.000057798 14 1 0.000027795 0.000005863 0.000154674 15 1 -0.000020598 0.000010130 0.000059808 16 7 0.000123702 0.000114144 0.000056258 17 1 0.000043600 -0.000036649 -0.000032734 18 1 0.000019505 -0.000036559 0.000061628 19 1 0.000011093 0.000011737 -0.000047759 20 1 0.000074114 0.000009444 -0.000052086 21 8 -0.000000437 -0.000154489 -0.000156882 22 1 0.000024146 -0.000085474 -0.000066881 23 1 0.000011078 0.000094704 -0.000071108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420963 RMS 0.000091729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219864 RMS 0.000058295 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 3 4 5 6 7 DE= -1.21D-06 DEPred=-2.76D-06 R= 4.37D-01 Trust test= 4.37D-01 RLast= 1.08D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.01474 0.01624 0.01985 0.02027 Eigenvalues --- 0.02544 0.02583 0.02736 0.02748 0.02820 Eigenvalues --- 0.02830 0.02838 0.02838 0.02842 0.02845 Eigenvalues --- 0.05058 0.05249 0.05423 0.05724 0.06215 Eigenvalues --- 0.11471 0.13667 0.14348 0.15919 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16017 Eigenvalues --- 0.16205 0.21896 0.22172 0.22778 0.23343 Eigenvalues --- 0.24427 0.24719 0.24998 0.25321 0.27935 Eigenvalues --- 0.29173 0.31758 0.31859 0.32095 0.32114 Eigenvalues --- 0.32445 0.33092 0.33240 0.33258 0.34971 Eigenvalues --- 0.36499 0.40624 0.44424 0.44710 0.49597 Eigenvalues --- 0.50537 0.50736 0.52329 0.53708 0.56185 Eigenvalues --- 0.56462 0.60104 1.00788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.91733467D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74486 0.35284 -0.12005 0.02234 Iteration 1 RMS(Cart)= 0.00140802 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85083 -0.00006 0.00006 -0.00019 -0.00013 2.85070 R2 2.77732 0.00003 -0.00030 0.00030 -0.00000 2.77732 R3 2.05978 0.00010 -0.00001 0.00023 0.00022 2.06000 R4 2.05974 0.00011 -0.00001 0.00024 0.00023 2.05997 R5 2.06262 0.00007 -0.00003 0.00016 0.00013 2.06275 R6 2.06146 0.00008 -0.00004 0.00019 0.00015 2.06161 R7 2.06146 0.00007 -0.00004 0.00019 0.00015 2.06161 R8 2.50754 -0.00002 0.00007 -0.00010 -0.00003 2.50751 R9 2.84104 -0.00004 -0.00016 0.00009 -0.00006 2.84098 R10 2.28048 0.00010 -0.00001 0.00007 0.00006 2.28054 R11 2.67459 0.00010 0.00013 0.00004 0.00017 2.67476 R12 2.67339 0.00006 0.00020 -0.00006 0.00014 2.67353 R13 2.57843 0.00003 0.00003 0.00005 0.00008 2.57851 R14 2.04501 0.00009 -0.00005 0.00022 0.00018 2.04519 R15 2.70510 0.00000 0.00004 -0.00003 0.00001 2.70511 R16 2.04754 0.00005 -0.00003 0.00012 0.00008 2.04762 R17 2.70680 -0.00001 0.00005 -0.00005 0.00000 2.70680 R18 2.51576 -0.00021 0.00008 -0.00037 -0.00029 2.51548 R19 2.58171 -0.00001 -0.00000 0.00002 0.00002 2.58173 R20 2.04755 0.00005 -0.00004 0.00013 0.00009 2.04764 R21 2.04254 0.00016 -0.00008 0.00039 0.00031 2.04285 R22 1.91346 -0.00005 0.00003 -0.00011 -0.00008 1.91338 R23 1.91366 -0.00006 0.00003 -0.00012 -0.00010 1.91357 A1 1.88193 -0.00011 0.00023 -0.00062 -0.00039 1.88153 A2 1.96850 0.00005 -0.00013 0.00041 0.00028 1.96878 A3 1.96858 0.00006 -0.00012 0.00040 0.00028 1.96886 A4 1.87442 0.00001 0.00017 -0.00031 -0.00013 1.87428 A5 1.87457 0.00000 0.00013 -0.00032 -0.00019 1.87438 A6 1.89129 -0.00002 -0.00025 0.00035 0.00011 1.89140 A7 1.90203 -0.00008 0.00009 -0.00051 -0.00042 1.90161 A8 1.94360 0.00002 -0.00005 0.00014 0.00009 1.94369 A9 1.94363 0.00002 -0.00004 0.00013 0.00009 1.94372 A10 1.88536 0.00003 0.00000 0.00007 0.00008 1.88544 A11 1.88534 0.00003 0.00001 0.00007 0.00008 1.88542 A12 1.90208 -0.00000 -0.00001 0.00009 0.00008 1.90216 A13 2.02964 -0.00002 0.00012 -0.00016 -0.00003 2.02961 A14 1.95764 -0.00016 0.00016 -0.00056 -0.00039 1.95724 A15 2.20554 0.00022 -0.00030 0.00082 0.00053 2.20607 A16 2.12000 -0.00006 0.00013 -0.00027 -0.00013 2.11987 A17 2.04717 0.00002 -0.00001 0.00002 0.00001 2.04718 A18 2.13544 -0.00005 0.00012 -0.00023 -0.00011 2.13533 A19 2.10057 0.00003 -0.00011 0.00022 0.00011 2.10068 A20 2.10232 -0.00003 0.00006 -0.00010 -0.00005 2.10227 A21 2.06147 0.00001 -0.00011 0.00011 0.00000 2.06147 A22 2.11940 0.00002 0.00005 -0.00001 0.00004 2.11944 A23 2.08462 -0.00004 -0.00000 -0.00015 -0.00016 2.08446 A24 2.11374 0.00000 -0.00000 -0.00002 -0.00002 2.11372 A25 2.08483 0.00004 0.00000 0.00017 0.00017 2.08501 A26 2.09348 0.00009 0.00000 0.00026 0.00026 2.09374 A27 2.09559 -0.00004 -0.00001 -0.00012 -0.00013 2.09546 A28 2.09412 -0.00005 -0.00000 -0.00013 -0.00013 2.09398 A29 2.08730 -0.00002 0.00001 -0.00010 -0.00009 2.08721 A30 2.08334 0.00004 -0.00001 0.00022 0.00021 2.08355 A31 2.11254 -0.00003 -0.00000 -0.00012 -0.00012 2.11242 A32 2.09809 -0.00003 0.00004 -0.00011 -0.00008 2.09801 A33 2.07966 0.00001 -0.00010 0.00013 0.00002 2.07968 A34 2.10544 0.00002 0.00007 -0.00001 0.00005 2.10549 A35 2.12139 0.00001 0.00003 -0.00003 0.00004 2.12142 A36 2.12001 -0.00001 0.00003 -0.00009 -0.00002 2.11999 A37 2.04178 0.00000 -0.00017 0.00012 -0.00001 2.04177 D1 3.14149 0.00000 0.00002 0.00002 0.00004 3.14153 D2 -1.06360 -0.00001 0.00005 -0.00013 -0.00008 -1.06368 D3 1.06341 0.00001 -0.00002 0.00017 0.00015 1.06356 D4 1.07490 0.00003 -0.00026 0.00056 0.00029 1.07519 D5 -3.13020 0.00002 -0.00023 0.00041 0.00018 -3.13002 D6 -1.00319 0.00004 -0.00030 0.00071 0.00041 -1.00278 D7 -1.07487 -0.00003 0.00026 -0.00054 -0.00029 -1.07516 D8 1.00322 -0.00004 0.00029 -0.00069 -0.00040 1.00282 D9 3.13023 -0.00002 0.00022 -0.00039 -0.00017 3.13006 D10 3.13944 0.00001 -0.00009 0.00027 0.00018 3.13963 D11 -1.01777 0.00001 -0.00002 0.00024 0.00022 -1.01755 D12 1.01330 -0.00000 -0.00016 0.00033 0.00018 1.01348 D13 -3.13979 -0.00011 -0.00155 -0.00014 -0.00169 -3.14148 D14 -0.00140 0.00011 0.00154 0.00007 0.00161 0.00022 D15 3.13775 0.00010 0.00140 0.00016 0.00155 3.13930 D16 -0.00460 0.00011 0.00153 0.00028 0.00181 -0.00280 D17 -0.00082 -0.00010 -0.00152 -0.00005 -0.00157 -0.00239 D18 3.14001 -0.00009 -0.00139 0.00008 -0.00132 3.13869 D19 3.14123 0.00001 0.00011 0.00009 0.00020 3.14143 D20 -0.00005 0.00000 0.00007 -0.00006 0.00001 -0.00003 D21 0.00038 -0.00000 -0.00002 -0.00003 -0.00005 0.00033 D22 -3.14090 -0.00001 -0.00006 -0.00018 -0.00024 -3.14113 D23 -3.14114 -0.00001 -0.00011 -0.00009 -0.00020 -3.14134 D24 0.00023 -0.00000 -0.00007 0.00004 -0.00003 0.00020 D25 -0.00033 0.00000 0.00003 0.00004 0.00006 -0.00027 D26 3.14104 0.00001 0.00006 0.00017 0.00023 3.14127 D27 0.00014 -0.00000 -0.00011 -0.00005 -0.00017 -0.00003 D28 -3.14131 -0.00001 -0.00007 -0.00015 -0.00022 -3.14152 D29 3.14140 0.00000 -0.00007 0.00010 0.00003 3.14143 D30 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00006 D31 -0.00070 0.00001 0.00023 0.00013 0.00037 -0.00033 D32 -3.14153 -0.00000 -0.00032 0.00017 -0.00014 3.14152 D33 3.14075 0.00001 0.00019 0.00023 0.00041 3.14116 D34 -0.00008 0.00000 -0.00036 0.00027 -0.00009 -0.00017 D35 0.00075 -0.00001 -0.00022 -0.00013 -0.00035 0.00039 D36 -3.14071 -0.00001 -0.00020 -0.00022 -0.00042 -3.14113 D37 3.14158 0.00000 0.00033 -0.00017 0.00015 -3.14146 D38 0.00012 -0.00000 0.00035 -0.00026 0.00009 0.00021 D39 -3.13976 -0.00002 -0.00082 -0.00029 -0.00112 -3.14088 D40 -0.00248 0.00004 0.00132 0.00026 0.00158 -0.00090 D41 0.00260 -0.00004 -0.00137 -0.00025 -0.00162 0.00097 D42 3.13988 0.00002 0.00077 0.00030 0.00107 3.14095 D43 -0.00023 0.00000 0.00009 0.00005 0.00014 -0.00009 D44 3.14159 -0.00000 0.00005 -0.00009 -0.00004 3.14155 D45 3.14122 0.00001 0.00007 0.00014 0.00021 3.14142 D46 -0.00015 -0.00000 0.00003 0.00000 0.00003 -0.00011 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005381 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-9.581282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064991 0.029030 0.043697 2 6 0 -0.071330 0.020050 1.546023 3 1 0 0.924481 0.042399 1.992529 4 1 0 -0.619993 0.893818 1.900544 5 1 0 -0.577121 -0.881824 1.893854 6 8 0 -1.287572 -0.001537 -0.530446 7 6 0 -1.363938 0.003964 -1.855152 8 6 0 -2.786320 -0.028691 -2.340861 9 6 0 -2.994400 -0.023162 -3.740892 10 6 0 -4.259158 -0.051777 -4.252161 11 6 0 -5.377920 -0.087581 -3.359839 12 6 0 -5.163498 -0.093519 -1.943616 13 6 0 -3.888274 -0.064387 -1.454298 14 1 0 -3.706941 -0.068300 -0.388593 15 1 0 -6.017173 -0.121167 -1.276842 16 7 0 -6.617169 -0.115654 -3.845004 17 1 0 -7.424622 -0.140615 -3.234608 18 1 0 -6.794747 -0.111610 -4.841921 19 1 0 -4.430703 -0.047941 -5.322045 20 1 0 -2.125487 0.004119 -4.385521 21 8 0 -0.435690 0.031246 -2.625864 22 1 0 0.600307 -0.840864 -0.337156 23 1 0 0.557655 0.926544 -0.330532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508524 0.000000 3 H 2.129988 1.091562 0.000000 4 H 2.159847 1.090956 1.766006 0.000000 5 H 2.159871 1.090957 1.765994 1.776172 0.000000 6 O 1.469695 2.406540 3.355669 2.675263 2.675234 7 C 2.376572 3.638555 4.476939 3.930718 3.931761 8 C 3.717449 4.741456 5.705556 4.851135 4.851928 9 C 4.866797 6.041330 6.945073 6.189059 6.191195 10 C 6.095834 7.152761 8.116350 7.210648 7.212481 11 C 6.420509 7.227652 8.269522 7.160491 7.160990 12 C 5.594776 6.174192 7.250875 6.032895 6.031787 13 C 4.228596 4.855730 5.920695 4.780667 4.779337 14 H 3.797870 4.119248 5.208845 3.961699 3.958176 15 H 6.225681 6.583430 7.674770 6.344724 6.342403 16 N 7.732671 8.481131 9.538253 8.366389 8.366821 17 H 8.177431 8.772180 9.852106 8.587363 8.587129 18 H 8.422889 9.275101 10.311155 9.197788 9.199063 19 H 7.000598 8.135054 9.065823 8.220353 8.222813 20 H 4.941335 6.277183 7.069886 6.524775 6.527855 21 O 2.716108 4.187782 4.814534 4.611547 4.613193 22 H 1.090105 2.176840 2.512503 3.083108 2.522978 23 H 1.090090 2.176881 2.512546 2.523019 3.083148 6 7 8 9 10 6 O 0.000000 7 C 1.326916 0.000000 8 C 2.350443 1.503380 0.000000 9 C 3.636026 2.493022 1.415420 0.000000 10 C 4.762773 3.759130 2.413059 1.364488 0.000000 11 C 4.974315 4.287717 2.785349 2.414646 1.431485 12 C 4.126537 3.801839 2.411012 2.817824 2.479708 13 C 2.760634 2.556879 1.414769 2.455447 2.822367 14 H 2.424443 2.765082 2.158810 3.427486 3.902867 15 H 4.789629 4.690704 3.402807 3.901065 3.456582 16 N 6.277254 5.618742 4.116481 3.625445 2.393758 17 H 6.707847 6.217371 4.724951 4.460604 3.326180 18 H 6.994992 6.199019 4.725427 3.957616 2.603960 19 H 5.730693 4.628940 3.404677 2.136264 1.083556 20 H 3.945090 2.642485 2.149050 1.082267 2.138565 21 O 2.262201 1.206808 2.368604 2.791638 4.155797 22 H 2.075071 2.622271 4.017923 5.017567 6.290018 23 H 2.075129 2.620713 4.016972 5.014936 6.287922 11 12 13 14 15 11 C 0.000000 12 C 1.432376 0.000000 13 C 2.418816 1.366190 0.000000 14 H 3.408936 2.130795 1.081029 0.000000 15 H 2.179140 1.083566 2.137037 2.475672 0.000000 16 N 1.331132 2.393518 3.628357 4.518678 2.637325 17 H 2.051216 2.604144 3.959934 4.682540 2.411253 18 H 2.050499 3.325880 4.463833 5.419276 3.648904 19 H 2.179230 3.457289 3.905633 4.986300 4.345793 20 H 3.411561 3.898967 3.421138 4.299032 4.982450 21 O 4.997847 4.778409 3.647198 3.964388 5.744219 22 H 6.741160 6.029982 4.690233 4.376287 6.722501 23 H 6.740637 6.031098 4.691596 4.379482 6.724698 16 17 18 19 20 16 N 0.000000 17 H 1.012515 0.000000 18 H 1.012617 1.726569 0.000000 19 H 2.639483 3.650964 2.413147 0.000000 20 H 4.525673 5.424609 4.692940 2.488736 0.000000 21 O 6.302267 7.017499 6.735646 4.820352 2.439784 22 H 8.057475 8.560670 8.689738 7.126634 4.953101 23 H 8.057033 8.560913 8.688395 7.123800 4.949046 21 22 23 21 O 0.000000 22 H 2.659333 0.000000 23 H 2.656471 1.767935 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.469283 0.026845 0.000608 2 6 0 -4.225995 -1.278152 -0.003311 3 1 0 -5.296940 -1.067003 -0.003032 4 1 0 -3.998198 -1.867000 -0.893003 5 1 0 -3.998751 -1.872050 0.883162 6 8 0 -2.033344 -0.286334 0.000237 7 6 0 -1.205662 0.750801 0.001091 8 6 0 0.236182 0.325084 0.000472 9 6 0 1.214865 1.347625 -0.001592 10 6 0 2.542793 1.033882 -0.002067 11 6 0 2.940668 -0.341196 -0.000424 12 6 0 1.947461 -1.373298 0.002109 13 6 0 0.623669 -1.035585 0.002471 14 1 0 -0.140031 -1.800688 0.004333 15 1 0 2.259223 -2.411043 0.003779 16 7 0 4.232689 -0.661502 -0.000952 17 1 0 4.539266 -1.626487 -0.000437 18 1 0 4.953573 0.049634 -0.003281 19 1 0 3.300922 1.808048 -0.003575 20 1 0 0.877879 2.376091 -0.002645 21 8 0 -1.518208 1.916434 0.002343 22 1 0 -3.671041 0.629552 0.886253 23 1 0 -3.670487 0.634620 -0.881675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5526154 0.4459649 0.3814526 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 43 beta electrons nuclear repulsion energy 663.2898455726 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= 1.43D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611580/Gau-19140.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000005 0.000007 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 Requested convergence on RMS density matrix=1.00D-08 within 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(UB3LYP) = -554.699412109 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7697, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092407 -0.000005037 0.000090466 2 6 -0.000032473 -0.000000938 -0.000037201 3 1 0.000032001 0.000000853 0.000007275 4 1 -0.000006852 0.000016201 0.000003466 5 1 -0.000006303 -0.000016761 0.000003026 6 8 -0.000111496 0.000003121 -0.000046190 7 6 0.000043915 -0.000002651 0.000064473 8 6 -0.000003757 -0.000008816 0.000003232 9 6 -0.000033144 -0.000006378 -0.000027539 10 6 -0.000010971 0.000002847 0.000012441 11 6 -0.000011276 -0.000026902 0.000000301 12 6 0.000013643 0.000003225 -0.000037576 13 6 -0.000032715 -0.000000051 -0.000016852 14 1 0.000009903 0.000003283 0.000037902 15 1 -0.000008186 0.000007145 0.000018088 16 7 0.000013974 0.000039672 0.000012012 17 1 0.000013164 -0.000013975 -0.000011945 18 1 0.000005125 -0.000013938 0.000019524 19 1 0.000001081 0.000006952 -0.000012909 20 1 0.000023280 0.000004105 -0.000010299 21 8 0.000000814 0.000003341 -0.000035306 22 1 0.000004976 -0.000020957 -0.000019764 23 1 0.000002893 0.000025658 -0.000016623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111496 RMS 0.000028649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091018 RMS 0.000015349 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 3 4 5 6 7 8 DE= -1.06D-06 DEPred=-9.58D-07 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-03 DXNew= 1.4270D+00 1.5411D-02 Trust test= 1.11D+00 RLast= 5.14D-03 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.01465 0.01568 0.01985 0.02027 Eigenvalues --- 0.02530 0.02590 0.02720 0.02744 0.02820 Eigenvalues --- 0.02830 0.02834 0.02838 0.02842 0.02842 Eigenvalues --- 0.05029 0.05253 0.05413 0.05726 0.06501 Eigenvalues --- 0.11385 0.13668 0.14741 0.15929 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16016 Eigenvalues --- 0.16196 0.21956 0.22172 0.22791 0.23379 Eigenvalues --- 0.24420 0.24767 0.25002 0.25233 0.27226 Eigenvalues --- 0.29114 0.31758 0.31798 0.32113 0.32130 Eigenvalues --- 0.32372 0.33142 0.33240 0.33260 0.34574 Eigenvalues --- 0.36365 0.41139 0.44424 0.44568 0.49575 Eigenvalues --- 0.50025 0.50587 0.52492 0.53735 0.56163 Eigenvalues --- 0.56467 0.60062 1.00573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.35399974D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44049 -0.28974 -0.16255 0.00912 0.00267 Iteration 1 RMS(Cart)= 0.00039400 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85070 -0.00002 -0.00006 -0.00004 -0.00010 2.85060 R2 2.77732 0.00009 0.00017 0.00022 0.00039 2.77771 R3 2.06000 0.00003 0.00005 0.00001 0.00006 2.06006 R4 2.05997 0.00003 0.00005 0.00002 0.00007 2.06004 R5 2.06275 0.00003 0.00002 0.00008 0.00010 2.06286 R6 2.06161 0.00002 0.00004 0.00000 0.00004 2.06165 R7 2.06161 0.00002 0.00004 0.00000 0.00004 2.06165 R8 2.50751 -0.00002 -0.00005 -0.00002 -0.00007 2.50744 R9 2.84098 0.00002 -0.00003 0.00013 0.00010 2.84108 R10 2.28054 0.00002 0.00004 -0.00001 0.00003 2.28057 R11 2.67476 0.00003 -0.00000 0.00006 0.00006 2.67482 R12 2.67353 0.00001 -0.00002 0.00003 0.00001 2.67354 R13 2.57851 -0.00000 0.00010 -0.00007 0.00003 2.57854 R14 2.04519 0.00003 0.00004 0.00002 0.00006 2.04525 R15 2.70511 -0.00000 -0.00006 0.00004 -0.00002 2.70510 R16 2.04762 0.00001 0.00001 0.00001 0.00003 2.04765 R17 2.70680 -0.00001 -0.00007 0.00002 -0.00005 2.70675 R18 2.51548 -0.00004 -0.00005 -0.00001 -0.00006 2.51542 R19 2.58173 -0.00001 0.00010 -0.00009 0.00001 2.58174 R20 2.04764 0.00002 0.00001 0.00003 0.00004 2.04768 R21 2.04285 0.00004 0.00009 0.00002 0.00011 2.04295 R22 1.91338 -0.00002 -0.00002 -0.00002 -0.00004 1.91333 R23 1.91357 -0.00002 -0.00003 -0.00002 -0.00005 1.91352 A1 1.88153 -0.00001 -0.00018 0.00009 -0.00009 1.88144 A2 1.96878 0.00001 0.00015 -0.00002 0.00013 1.96892 A3 1.96886 0.00001 0.00015 -0.00003 0.00012 1.96898 A4 1.87428 -0.00000 -0.00012 -0.00000 -0.00012 1.87416 A5 1.87438 -0.00000 -0.00013 -0.00001 -0.00014 1.87424 A6 1.89140 -0.00000 0.00010 -0.00003 0.00007 1.89147 A7 1.90161 -0.00001 -0.00018 0.00012 -0.00006 1.90155 A8 1.94369 -0.00000 0.00004 -0.00005 -0.00001 1.94368 A9 1.94372 -0.00000 0.00004 -0.00005 -0.00002 1.94370 A10 1.88544 0.00000 0.00004 -0.00002 0.00001 1.88545 A11 1.88542 0.00000 0.00004 -0.00002 0.00001 1.88543 A12 1.90216 0.00000 0.00003 0.00003 0.00006 1.90222 A13 2.02961 -0.00000 -0.00004 0.00002 -0.00002 2.02958 A14 1.95724 -0.00002 -0.00012 0.00003 -0.00008 1.95716 A15 2.20607 0.00004 0.00018 -0.00000 0.00018 2.20625 A16 2.11987 -0.00002 -0.00006 -0.00003 -0.00009 2.11978 A17 2.04718 0.00001 -0.00003 0.00006 0.00004 2.04722 A18 2.13533 -0.00001 -0.00003 -0.00002 -0.00005 2.13528 A19 2.10068 -0.00000 0.00006 -0.00004 0.00002 2.10069 A20 2.10227 -0.00001 -0.00002 0.00001 -0.00001 2.10226 A21 2.06147 -0.00000 0.00007 -0.00010 -0.00003 2.06145 A22 2.11944 0.00001 -0.00005 0.00009 0.00004 2.11948 A23 2.08446 -0.00001 -0.00009 0.00005 -0.00004 2.08443 A24 2.11372 -0.00000 -0.00004 0.00002 -0.00002 2.11369 A25 2.08501 0.00001 0.00013 -0.00007 0.00006 2.08507 A26 2.09374 0.00001 0.00016 -0.00010 0.00006 2.09380 A27 2.09546 -0.00000 -0.00009 0.00007 -0.00002 2.09544 A28 2.09398 -0.00001 -0.00006 0.00002 -0.00004 2.09394 A29 2.08721 0.00001 -0.00008 0.00008 0.00000 2.08721 A30 2.08355 0.00001 0.00016 -0.00008 0.00009 2.08364 A31 2.11242 -0.00001 -0.00008 -0.00001 -0.00009 2.11234 A32 2.09801 -0.00001 -0.00002 -0.00001 -0.00003 2.09798 A33 2.07968 0.00000 0.00007 -0.00007 0.00001 2.07969 A34 2.10549 0.00001 -0.00005 0.00007 0.00002 2.10552 A35 2.12142 0.00000 -0.00000 0.00002 0.00003 2.12145 A36 2.11999 -0.00000 -0.00001 -0.00001 -0.00002 2.11997 A37 2.04177 -0.00000 0.00000 -0.00001 -0.00000 2.04177 D1 3.14153 0.00000 0.00001 0.00001 0.00001 3.14154 D2 -1.06368 -0.00000 -0.00004 0.00003 -0.00001 -1.06369 D3 1.06356 0.00000 0.00005 -0.00001 0.00004 1.06360 D4 1.07519 0.00001 0.00018 -0.00004 0.00014 1.07533 D5 -3.13002 0.00000 0.00013 -0.00002 0.00011 -3.12991 D6 -1.00278 0.00001 0.00023 -0.00006 0.00017 -1.00261 D7 -1.07516 -0.00001 -0.00018 0.00004 -0.00015 -1.07530 D8 1.00282 -0.00001 -0.00023 0.00006 -0.00017 1.00265 D9 3.13006 -0.00000 -0.00014 0.00002 -0.00012 3.12994 D10 3.13963 0.00000 0.00014 0.00024 0.00039 3.14001 D11 -1.01755 0.00001 0.00016 0.00027 0.00043 -1.01713 D12 1.01348 0.00000 0.00015 0.00023 0.00038 1.01385 D13 -3.14148 -0.00000 -0.00006 0.00000 -0.00005 -3.14154 D14 0.00022 -0.00000 0.00003 -0.00004 -0.00001 0.00021 D15 3.13930 0.00000 0.00008 0.00004 0.00012 3.13942 D16 -0.00280 0.00001 0.00014 0.00015 0.00029 -0.00251 D17 -0.00239 0.00000 -0.00001 0.00009 0.00008 -0.00231 D18 3.13869 0.00000 0.00005 0.00020 0.00025 3.13894 D19 3.14143 0.00000 0.00004 0.00003 0.00007 3.14150 D20 -0.00003 -0.00000 -0.00001 -0.00003 -0.00004 -0.00007 D21 0.00033 -0.00000 -0.00001 -0.00008 -0.00010 0.00023 D22 -3.14113 -0.00000 -0.00007 -0.00014 -0.00020 -3.14134 D23 -3.14134 -0.00000 -0.00004 -0.00003 -0.00007 -3.14141 D24 0.00020 0.00000 0.00000 0.00002 0.00003 0.00023 D25 -0.00027 0.00000 0.00001 0.00009 0.00010 -0.00017 D26 3.14127 0.00000 0.00006 0.00014 0.00020 3.14147 D27 -0.00003 -0.00000 -0.00013 0.00004 -0.00009 -0.00012 D28 -3.14152 -0.00000 -0.00012 -0.00003 -0.00015 3.14151 D29 3.14143 0.00000 -0.00008 0.00010 0.00002 3.14145 D30 -0.00006 -0.00000 -0.00007 0.00002 -0.00004 -0.00011 D31 -0.00033 0.00000 0.00027 -0.00000 0.00027 -0.00006 D32 3.14152 0.00000 0.00003 0.00002 0.00005 3.14157 D33 3.14116 0.00001 0.00026 0.00007 0.00034 3.14150 D34 -0.00017 0.00000 0.00002 0.00010 0.00012 -0.00006 D35 0.00039 -0.00000 -0.00027 0.00000 -0.00027 0.00012 D36 -3.14113 -0.00001 -0.00026 -0.00009 -0.00034 -3.14147 D37 -3.14146 -0.00000 -0.00003 -0.00002 -0.00005 -3.14151 D38 0.00021 -0.00000 -0.00001 -0.00011 -0.00012 0.00009 D39 -3.14088 -0.00001 -0.00060 -0.00004 -0.00064 -3.14151 D40 -0.00090 0.00001 0.00084 -0.00000 0.00083 -0.00006 D41 0.00097 -0.00001 -0.00084 -0.00001 -0.00086 0.00011 D42 3.14095 0.00001 0.00059 0.00002 0.00061 3.14156 D43 -0.00009 0.00000 0.00013 -0.00004 0.00008 -0.00001 D44 3.14155 -0.00000 0.00008 -0.00010 -0.00002 3.14154 D45 3.14142 0.00000 0.00011 0.00005 0.00016 3.14158 D46 -0.00011 0.00000 0.00007 -0.00001 0.00006 -0.00006 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001615 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-6.712601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4697 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.091 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3269 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5034 -DE/DX = 0.0 ! ! R10 R(7,21) 1.2068 -DE/DX = 0.0 ! ! R11 R(8,9) 1.4154 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4148 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3645 -DE/DX = 0.0 ! ! R14 R(9,20) 1.0823 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4315 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0836 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4324 -DE/DX = 0.0 ! ! R18 R(11,16) 1.3311 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3662 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0836 -DE/DX = 0.0 ! ! R21 R(13,14) 1.081 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0125 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0126 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.8039 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.803 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.8073 -DE/DX = 0.0 ! ! A4 A(6,1,22) 107.3886 -DE/DX = 0.0 ! ! A5 A(6,1,23) 107.394 -DE/DX = 0.0 ! ! A6 A(22,1,23) 108.3693 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.954 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.365 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.3668 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0278 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0267 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.9857 -DE/DX = 0.0 ! ! A13 A(1,6,7) 116.2879 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.1418 -DE/DX = 0.0 ! ! A15 A(6,7,21) 126.3986 -DE/DX = 0.0 ! ! A16 A(8,7,21) 121.4596 -DE/DX = 0.0 ! ! A17 A(7,8,9) 117.2948 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.3453 -DE/DX = 0.0 ! ! A19 A(9,8,13) 120.3599 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.4513 -DE/DX = 0.0 ! ! A21 A(8,9,20) 118.1137 -DE/DX = 0.0 ! ! A22 A(10,9,20) 121.435 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.4308 -DE/DX = 0.0 ! ! A24 A(9,10,19) 121.1071 -DE/DX = 0.0 ! ! A25 A(11,10,19) 119.462 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.9626 -DE/DX = 0.0 ! ! A27 A(10,11,16) 120.0611 -DE/DX = 0.0 ! ! A28 A(12,11,16) 119.9763 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.5883 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.3788 -DE/DX = 0.0 ! ! A31 A(13,12,15) 121.0329 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.2071 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.157 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.6359 -DE/DX = 0.0 ! ! A35 A(11,16,17) 121.5486 -DE/DX = 0.0 ! ! A36 A(11,16,18) 121.4665 -DE/DX = 0.0 ! ! A37 A(17,16,18) 116.9848 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9963 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.9444 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.9374 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 61.6038 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.3369 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -57.4551 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -61.6019 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 57.4574 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.3391 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.8873 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.3016 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.068 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -179.9938 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.0124 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 179.8688 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) -0.1602 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) -0.1371 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) 179.834 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 179.9905 -DE/DX = 0.0 ! ! D20 D(7,8,9,20) -0.002 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0189 -DE/DX = 0.0 ! ! D22 D(13,8,9,20) -179.9736 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) -179.9855 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0114 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) -0.0153 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 179.9816 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) -0.0015 -DE/DX = 0.0 ! ! D28 D(8,9,10,19) 180.0041 -DE/DX = 0.0 ! ! D29 D(20,9,10,11) 179.9907 -DE/DX = 0.0 ! ! D30 D(20,9,10,19) -0.0036 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) -0.0191 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 179.9956 -DE/DX = 0.0 ! ! D33 D(19,10,11,12) 179.9754 -DE/DX = 0.0 ! ! D34 D(19,10,11,16) -0.0099 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0226 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) -179.9732 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) -179.9921 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0121 -DE/DX = 0.0 ! ! D39 D(10,11,16,17) -179.9591 -DE/DX = 0.0 ! ! D40 D(10,11,16,18) -0.0514 -DE/DX = 0.0 ! ! D41 D(12,11,16,17) 0.0556 -DE/DX = 0.0 ! ! D42 D(12,11,16,18) 179.9633 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) -0.0053 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) 179.9978 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) 179.9904 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) -0.0065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064991 0.029030 0.043697 2 6 0 -0.071330 0.020050 1.546023 3 1 0 0.924481 0.042399 1.992529 4 1 0 -0.619993 0.893818 1.900544 5 1 0 -0.577121 -0.881824 1.893854 6 8 0 -1.287572 -0.001537 -0.530446 7 6 0 -1.363938 0.003964 -1.855152 8 6 0 -2.786320 -0.028691 -2.340861 9 6 0 -2.994400 -0.023162 -3.740892 10 6 0 -4.259158 -0.051777 -4.252161 11 6 0 -5.377920 -0.087581 -3.359839 12 6 0 -5.163498 -0.093519 -1.943616 13 6 0 -3.888274 -0.064387 -1.454298 14 1 0 -3.706941 -0.068300 -0.388593 15 1 0 -6.017173 -0.121167 -1.276842 16 7 0 -6.617169 -0.115654 -3.845004 17 1 0 -7.424622 -0.140615 -3.234608 18 1 0 -6.794747 -0.111610 -4.841921 19 1 0 -4.430703 -0.047941 -5.322045 20 1 0 -2.125487 0.004119 -4.385521 21 8 0 -0.435690 0.031246 -2.625864 22 1 0 0.600307 -0.840864 -0.337156 23 1 0 0.557655 0.926544 -0.330532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508524 0.000000 3 H 2.129988 1.091562 0.000000 4 H 2.159847 1.090956 1.766006 0.000000 5 H 2.159871 1.090957 1.765994 1.776172 0.000000 6 O 1.469695 2.406540 3.355669 2.675263 2.675234 7 C 2.376572 3.638555 4.476939 3.930718 3.931761 8 C 3.717449 4.741456 5.705556 4.851135 4.851928 9 C 4.866797 6.041330 6.945073 6.189059 6.191195 10 C 6.095834 7.152761 8.116350 7.210648 7.212481 11 C 6.420509 7.227652 8.269522 7.160491 7.160990 12 C 5.594776 6.174192 7.250875 6.032895 6.031787 13 C 4.228596 4.855730 5.920695 4.780667 4.779337 14 H 3.797870 4.119248 5.208845 3.961699 3.958176 15 H 6.225681 6.583430 7.674770 6.344724 6.342403 16 N 7.732671 8.481131 9.538253 8.366389 8.366821 17 H 8.177431 8.772180 9.852106 8.587363 8.587129 18 H 8.422889 9.275101 10.311155 9.197788 9.199063 19 H 7.000598 8.135054 9.065823 8.220353 8.222813 20 H 4.941335 6.277183 7.069886 6.524775 6.527855 21 O 2.716108 4.187782 4.814534 4.611547 4.613193 22 H 1.090105 2.176840 2.512503 3.083108 2.522978 23 H 1.090090 2.176881 2.512546 2.523019 3.083148 6 7 8 9 10 6 O 0.000000 7 C 1.326916 0.000000 8 C 2.350443 1.503380 0.000000 9 C 3.636026 2.493022 1.415420 0.000000 10 C 4.762773 3.759130 2.413059 1.364488 0.000000 11 C 4.974315 4.287717 2.785349 2.414646 1.431485 12 C 4.126537 3.801839 2.411012 2.817824 2.479708 13 C 2.760634 2.556879 1.414769 2.455447 2.822367 14 H 2.424443 2.765082 2.158810 3.427486 3.902867 15 H 4.789629 4.690704 3.402807 3.901065 3.456582 16 N 6.277254 5.618742 4.116481 3.625445 2.393758 17 H 6.707847 6.217371 4.724951 4.460604 3.326180 18 H 6.994992 6.199019 4.725427 3.957616 2.603960 19 H 5.730693 4.628940 3.404677 2.136264 1.083556 20 H 3.945090 2.642485 2.149050 1.082267 2.138565 21 O 2.262201 1.206808 2.368604 2.791638 4.155797 22 H 2.075071 2.622271 4.017923 5.017567 6.290018 23 H 2.075129 2.620713 4.016972 5.014936 6.287922 11 12 13 14 15 11 C 0.000000 12 C 1.432376 0.000000 13 C 2.418816 1.366190 0.000000 14 H 3.408936 2.130795 1.081029 0.000000 15 H 2.179140 1.083566 2.137037 2.475672 0.000000 16 N 1.331132 2.393518 3.628357 4.518678 2.637325 17 H 2.051216 2.604144 3.959934 4.682540 2.411253 18 H 2.050499 3.325880 4.463833 5.419276 3.648904 19 H 2.179230 3.457289 3.905633 4.986300 4.345793 20 H 3.411561 3.898967 3.421138 4.299032 4.982450 21 O 4.997847 4.778409 3.647198 3.964388 5.744219 22 H 6.741160 6.029982 4.690233 4.376287 6.722501 23 H 6.740637 6.031098 4.691596 4.379482 6.724698 16 17 18 19 20 16 N 0.000000 17 H 1.012515 0.000000 18 H 1.012617 1.726569 0.000000 19 H 2.639483 3.650964 2.413147 0.000000 20 H 4.525673 5.424609 4.692940 2.488736 0.000000 21 O 6.302267 7.017499 6.735646 4.820352 2.439784 22 H 8.057475 8.560670 8.689738 7.126634 4.953101 23 H 8.057033 8.560913 8.688395 7.123800 4.949046 21 22 23 21 O 0.000000 22 H 2.659333 0.000000 23 H 2.656471 1.767935 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.469283 0.026845 0.000608 2 6 0 -4.225995 -1.278152 -0.003311 3 1 0 -5.296940 -1.067003 -0.003032 4 1 0 -3.998198 -1.867000 -0.893003 5 1 0 -3.998751 -1.872050 0.883162 6 8 0 -2.033344 -0.286334 0.000237 7 6 0 -1.205662 0.750801 0.001091 8 6 0 0.236182 0.325084 0.000472 9 6 0 1.214865 1.347625 -0.001592 10 6 0 2.542793 1.033882 -0.002067 11 6 0 2.940668 -0.341196 -0.000424 12 6 0 1.947461 -1.373298 0.002109 13 6 0 0.623669 -1.035585 0.002471 14 1 0 -0.140031 -1.800688 0.004333 15 1 0 2.259223 -2.411043 0.003779 16 7 0 4.232689 -0.661502 -0.000952 17 1 0 4.539266 -1.626487 -0.000437 18 1 0 4.953573 0.049634 -0.003281 19 1 0 3.300922 1.808048 -0.003575 20 1 0 0.877879 2.376091 -0.002645 21 8 0 -1.518208 1.916434 0.002343 22 1 0 -3.671041 0.629552 0.886253 23 1 0 -3.670487 0.634620 -0.881675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5526154 0.4459649 0.3814526 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: 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) 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) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30495 -19.25261 -14.57505 -10.44585 -10.44539 Alpha occ. eigenvalues -- -10.39082 -10.37952 -10.37718 -10.36654 -10.36362 Alpha occ. eigenvalues -- -10.34328 -10.26858 -1.24784 -1.17064 -1.16362 Alpha occ. eigenvalues -- -1.04989 -0.95364 -0.94892 -0.89338 -0.83265 Alpha occ. eigenvalues -- -0.82226 -0.77012 -0.73949 -0.73854 -0.71177 Alpha occ. eigenvalues -- -0.68222 -0.64282 -0.63054 -0.62737 -0.62131 Alpha occ. eigenvalues -- -0.61572 -0.60604 -0.58417 -0.56452 -0.53771 Alpha occ. eigenvalues -- -0.52632 -0.52443 -0.50186 -0.48042 -0.47850 Alpha occ. eigenvalues -- -0.45908 -0.43964 -0.42558 -0.42302 Alpha virt. eigenvalues -- -0.22203 -0.20098 -0.15310 -0.12010 -0.11947 Alpha virt. eigenvalues -- -0.11347 -0.09496 -0.08247 -0.07632 -0.07595 Alpha virt. eigenvalues -- -0.06243 -0.05753 -0.05664 -0.04981 -0.04168 Alpha virt. eigenvalues -- -0.03242 -0.03190 -0.02583 -0.02009 -0.01068 Alpha virt. eigenvalues -- -0.00796 -0.00410 -0.00193 -0.00101 0.01529 Alpha virt. eigenvalues -- 0.01583 0.02320 0.02530 0.02664 0.02930 Alpha virt. eigenvalues -- 0.03242 0.04451 0.05658 0.05792 0.06138 Alpha virt. eigenvalues -- 0.06845 0.07730 0.07735 0.07987 0.08363 Alpha virt. eigenvalues -- 0.08721 0.09201 0.09461 0.09788 0.09945 Alpha virt. eigenvalues -- 0.10376 0.10709 0.11621 0.12218 0.12798 Alpha virt. eigenvalues -- 0.13424 0.13673 0.14512 0.14660 0.16139 Alpha virt. eigenvalues -- 0.16538 0.16561 0.17657 0.17895 0.18487 Alpha virt. eigenvalues -- 0.19238 0.19869 0.20050 0.20708 0.22386 Alpha virt. eigenvalues -- 0.23161 0.23981 0.25595 0.26304 0.28843 Alpha virt. eigenvalues -- 0.30083 0.30691 0.31457 0.32517 0.33693 Alpha virt. eigenvalues -- 0.34055 0.35093 0.35401 0.35792 0.36085 Alpha virt. eigenvalues -- 0.36608 0.38125 0.39783 0.41077 0.42039 Alpha virt. eigenvalues -- 0.42351 0.43043 0.43273 0.43651 0.45456 Alpha virt. eigenvalues -- 0.45468 0.46379 0.46600 0.47181 0.49303 Alpha virt. eigenvalues -- 0.50163 0.50496 0.50952 0.51677 0.51696 Alpha virt. eigenvalues -- 0.52851 0.53665 0.54383 0.55225 0.55709 Alpha virt. eigenvalues -- 0.55739 0.56727 0.57581 0.57606 0.58731 Alpha virt. eigenvalues -- 0.59774 0.60737 0.61283 0.61338 0.62749 Alpha virt. eigenvalues -- 0.62966 0.65323 0.66046 0.66251 0.66611 Alpha virt. eigenvalues -- 0.67964 0.68347 0.70482 0.71721 0.72034 Alpha virt. eigenvalues -- 0.73049 0.76916 0.77250 0.79470 0.80723 Alpha virt. eigenvalues -- 0.81495 0.81591 0.83906 0.84419 0.86296 Alpha virt. eigenvalues -- 0.88370 0.89801 0.94102 0.95621 0.97358 Alpha virt. eigenvalues -- 0.97987 0.99830 1.00344 1.01468 1.01712 Alpha virt. eigenvalues -- 1.02823 1.04302 1.05164 1.07712 1.07791 Alpha virt. eigenvalues -- 1.08647 1.09345 1.09767 1.10433 1.12170 Alpha virt. eigenvalues -- 1.12818 1.14519 1.15724 1.16023 1.16213 Alpha virt. eigenvalues -- 1.19043 1.20857 1.21104 1.24820 1.26602 Alpha virt. eigenvalues -- 1.27787 1.29829 1.31461 1.33516 1.34636 Alpha virt. eigenvalues -- 1.35606 1.36898 1.39789 1.41578 1.43441 Alpha virt. eigenvalues -- 1.46616 1.47506 1.48950 1.50260 1.54800 Alpha virt. eigenvalues -- 1.56908 1.57674 1.59474 1.60017 1.61801 Alpha virt. eigenvalues -- 1.62121 1.63583 1.66784 1.67581 1.68294 Alpha virt. eigenvalues -- 1.69435 1.73169 1.75675 1.76580 1.78939 Alpha virt. eigenvalues -- 1.80593 1.83599 1.84991 1.85912 1.94939 Alpha virt. eigenvalues -- 1.98419 2.02483 2.02568 2.03428 2.04279 Alpha virt. eigenvalues -- 2.08056 2.10706 2.11325 2.15221 2.18187 Alpha virt. eigenvalues -- 2.19123 2.20272 2.27172 2.28443 2.30018 Alpha virt. eigenvalues -- 2.35187 2.38471 2.38694 2.41136 2.43803 Alpha virt. eigenvalues -- 2.44078 2.44961 2.45933 2.47926 2.51972 Alpha virt. eigenvalues -- 2.55408 2.56524 2.58485 2.59865 2.61272 Alpha virt. eigenvalues -- 2.61838 2.62245 2.63259 2.64474 2.65744 Alpha virt. eigenvalues -- 2.66090 2.68202 2.72119 2.72433 2.76640 Alpha virt. eigenvalues -- 2.77406 2.79578 2.88139 2.89887 2.90564 Alpha virt. eigenvalues -- 2.91511 2.93388 2.96112 2.96564 3.05352 Alpha virt. eigenvalues -- 3.06657 3.07146 3.08457 3.10331 3.13002 Alpha virt. eigenvalues -- 3.14099 3.16110 3.16867 3.18327 3.19924 Alpha virt. eigenvalues -- 3.21203 3.23609 3.25065 3.26812 3.27316 Alpha virt. eigenvalues -- 3.27409 3.28763 3.31309 3.31778 3.35996 Alpha virt. eigenvalues -- 3.36113 3.36932 3.37517 3.37627 3.39069 Alpha virt. eigenvalues -- 3.41079 3.41605 3.43018 3.46227 3.46973 Alpha virt. eigenvalues -- 3.48255 3.51190 3.52064 3.54010 3.57282 Alpha virt. eigenvalues -- 3.58877 3.60367 3.62772 3.64300 3.67626 Alpha virt. eigenvalues -- 3.70586 3.71804 3.75354 3.76811 3.80095 Alpha virt. eigenvalues -- 3.82233 3.86949 3.90201 3.94537 3.97549 Alpha virt. eigenvalues -- 4.02169 4.09740 4.12935 4.12942 4.13649 Alpha virt. eigenvalues -- 4.36492 4.40791 4.45111 4.56484 4.60216 Alpha virt. eigenvalues -- 4.65975 4.70197 4.71947 4.80227 4.87219 Alpha virt. eigenvalues -- 4.93293 5.00049 5.08143 5.19183 5.23884 Alpha virt. eigenvalues -- 5.31715 5.36704 5.75745 6.00182 6.63503 Alpha virt. eigenvalues -- 6.76180 6.80228 6.88082 6.92735 6.98711 Alpha virt. eigenvalues -- 7.10267 7.15969 7.33104 7.40900 23.56006 Alpha virt. eigenvalues -- 23.73600 23.81044 23.82177 23.88161 23.91613 Alpha virt. eigenvalues -- 23.94260 24.03718 24.08886 35.47724 49.88284 Alpha virt. eigenvalues -- 49.93753 Beta occ. eigenvalues -- -19.30464 -19.25091 -14.56792 -10.44607 -10.44473 Beta occ. eigenvalues -- -10.38509 -10.37672 -10.37460 -10.36783 -10.36486 Beta occ. eigenvalues -- -10.34327 -10.26858 -1.24656 -1.16111 -1.15809 Beta occ. eigenvalues -- -1.04206 -0.95046 -0.93716 -0.89206 -0.82821 Beta occ. eigenvalues -- -0.81904 -0.76822 -0.73596 -0.73473 -0.70992 Beta occ. eigenvalues -- -0.68092 -0.63956 -0.62772 -0.62231 -0.62034 Beta occ. eigenvalues -- -0.60446 -0.59117 -0.58299 -0.55502 -0.53584 Beta occ. eigenvalues -- -0.52524 -0.50177 -0.50139 -0.47820 -0.47611 Beta occ. eigenvalues -- -0.45153 -0.43495 -0.42334 Beta virt. eigenvalues -- -0.34354 -0.20226 -0.19060 -0.15115 -0.11877 Beta virt. eigenvalues -- -0.11259 -0.11231 -0.09348 -0.08199 -0.07585 Beta virt. eigenvalues -- -0.07285 -0.05781 -0.05721 -0.05613 -0.04922 Beta virt. eigenvalues -- -0.04010 -0.03145 -0.02883 -0.02539 -0.01873 Beta virt. eigenvalues -- -0.01028 -0.00385 -0.00175 -0.00055 0.00235 Beta virt. eigenvalues -- 0.01691 0.01708 0.02519 0.02581 0.02896 Beta virt. eigenvalues -- 0.03017 0.03286 0.04499 0.05731 0.05908 Beta virt. eigenvalues -- 0.06257 0.06935 0.07793 0.07868 0.08287 Beta virt. eigenvalues -- 0.08459 0.08839 0.09454 0.09604 0.09813 Beta virt. eigenvalues -- 0.10011 0.10416 0.10777 0.11627 0.12331 Beta virt. eigenvalues -- 0.12893 0.13550 0.13775 0.14603 0.14878 Beta virt. eigenvalues -- 0.16198 0.16589 0.16811 0.17706 0.17919 Beta virt. eigenvalues -- 0.18537 0.19296 0.20009 0.20159 0.20836 Beta virt. eigenvalues -- 0.22636 0.23427 0.24161 0.25696 0.26402 Beta virt. eigenvalues -- 0.28923 0.30241 0.30973 0.31630 0.32681 Beta virt. eigenvalues -- 0.33791 0.34133 0.35245 0.35895 0.35993 Beta virt. eigenvalues -- 0.36578 0.36766 0.38551 0.39846 0.41187 Beta virt. eigenvalues -- 0.42395 0.42510 0.43253 0.43554 0.43926 Beta virt. eigenvalues -- 0.45568 0.45941 0.46644 0.46774 0.47326 Beta virt. eigenvalues -- 0.49371 0.50299 0.50574 0.51077 0.51822 Beta virt. eigenvalues -- 0.52479 0.52926 0.53860 0.54492 0.55466 Beta virt. eigenvalues -- 0.55799 0.56436 0.57088 0.57702 0.57985 Beta virt. eigenvalues -- 0.58814 0.59899 0.60930 0.61485 0.62928 Beta virt. eigenvalues -- 0.62938 0.63070 0.65921 0.66267 0.66504 Beta virt. eigenvalues -- 0.66838 0.68475 0.68486 0.70527 0.72135 Beta virt. eigenvalues -- 0.72475 0.73115 0.77204 0.77719 0.79609 Beta virt. eigenvalues -- 0.81005 0.81674 0.81685 0.83975 0.84760 Beta virt. eigenvalues -- 0.86647 0.88688 0.90053 0.94489 0.95769 Beta virt. eigenvalues -- 0.97715 0.98225 1.00203 1.00437 1.01755 Beta virt. eigenvalues -- 1.01893 1.03066 1.04701 1.05365 1.07967 Beta virt. eigenvalues -- 1.08095 1.09024 1.09574 1.09819 1.10675 Beta virt. eigenvalues -- 1.12591 1.12906 1.14615 1.15992 1.16163 Beta virt. eigenvalues -- 1.16712 1.19153 1.20950 1.21482 1.24924 Beta virt. eigenvalues -- 1.26691 1.28742 1.30105 1.31454 1.33583 Beta virt. eigenvalues -- 1.34795 1.35610 1.37155 1.39969 1.41824 Beta virt. eigenvalues -- 1.43730 1.46867 1.47826 1.49089 1.50458 Beta virt. eigenvalues -- 1.55050 1.57594 1.58060 1.59740 1.60158 Beta virt. eigenvalues -- 1.61828 1.62247 1.63724 1.66923 1.67868 Beta virt. eigenvalues -- 1.68444 1.69482 1.73751 1.75834 1.77024 Beta virt. eigenvalues -- 1.79165 1.80691 1.83781 1.85312 1.86222 Beta virt. eigenvalues -- 1.94978 1.98736 2.02510 2.02805 2.03454 Beta virt. eigenvalues -- 2.04323 2.08099 2.10721 2.11352 2.15529 Beta virt. eigenvalues -- 2.18211 2.19150 2.20299 2.27191 2.28484 Beta virt. eigenvalues -- 2.30075 2.35230 2.38546 2.38714 2.41227 Beta virt. eigenvalues -- 2.43989 2.44971 2.45120 2.46102 2.48111 Beta virt. eigenvalues -- 2.52072 2.55424 2.56670 2.59443 2.59903 Beta virt. eigenvalues -- 2.61368 2.61864 2.62709 2.63329 2.64549 Beta virt. eigenvalues -- 2.65904 2.66594 2.69274 2.72195 2.72446 Beta virt. eigenvalues -- 2.76709 2.78123 2.79612 2.88475 2.90808 Beta virt. eigenvalues -- 2.90979 2.92020 2.93933 2.96721 2.96937 Beta virt. eigenvalues -- 3.05638 3.06835 3.07263 3.08551 3.10921 Beta virt. eigenvalues -- 3.13055 3.14776 3.16840 3.16989 3.18534 Beta virt. eigenvalues -- 3.20263 3.21460 3.23694 3.25217 3.27068 Beta virt. eigenvalues -- 3.27333 3.27664 3.28897 3.31402 3.31768 Beta virt. eigenvalues -- 3.36179 3.37119 3.37611 3.37869 3.37902 Beta virt. eigenvalues -- 3.39153 3.41476 3.42677 3.43158 3.46261 Beta virt. eigenvalues -- 3.47452 3.48658 3.52245 3.52342 3.54019 Beta virt. eigenvalues -- 3.58327 3.58880 3.60555 3.62999 3.64582 Beta virt. eigenvalues -- 3.70452 3.70698 3.72197 3.75835 3.76712 Beta virt. eigenvalues -- 3.80239 3.82961 3.87056 3.90816 3.94736 Beta virt. eigenvalues -- 3.97871 4.02261 4.09757 4.12938 4.13486 Beta virt. eigenvalues -- 4.13659 4.36681 4.40793 4.45450 4.56859 Beta virt. eigenvalues -- 4.63079 4.66273 4.72687 4.72982 4.83216 Beta virt. eigenvalues -- 4.87372 4.93994 5.00594 5.08571 5.19310 Beta virt. eigenvalues -- 5.24357 5.31814 5.37452 5.75818 6.00290 Beta virt. eigenvalues -- 6.64059 6.76750 6.80569 6.88298 6.92900 Beta virt. eigenvalues -- 6.99132 7.10555 7.16086 7.33144 7.40927 Beta virt. eigenvalues -- 23.56209 23.73875 23.81161 23.82385 23.88405 Beta virt. eigenvalues -- 23.91600 23.94221 24.03799 24.08930 35.48472 Beta virt. eigenvalues -- 49.88350 49.93890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164876 0.080979 -0.035030 -0.034616 -0.034200 0.197452 2 C 0.080979 5.291167 0.395052 0.418312 0.418062 -0.086914 3 H -0.035030 0.395052 0.516353 -0.022620 -0.022622 0.009731 4 H -0.034616 0.418312 -0.022620 0.541852 -0.033032 0.000857 5 H -0.034200 0.418062 -0.022622 -0.033032 0.541940 0.000880 6 O 0.197452 -0.086914 0.009731 0.000857 0.000880 8.456792 7 C 0.013157 0.161196 0.006882 -0.008538 -0.008612 0.185253 8 C -0.277965 -0.146931 0.003647 0.005361 0.005083 -0.269953 9 C -0.011787 0.022343 0.000169 0.000033 -0.000044 -0.135575 10 C -0.000879 -0.002674 0.000018 -0.000128 -0.000128 -0.020007 11 C -0.005721 0.002884 -0.000017 0.000067 0.000065 0.009845 12 C 0.018354 -0.005228 0.000006 -0.000540 -0.000468 0.122472 13 C 0.007446 0.015669 -0.001154 -0.001739 -0.001572 0.147452 14 H 0.000773 0.000173 -0.000010 0.000047 0.000047 0.005005 15 H 0.000213 0.000010 -0.000000 0.000000 0.000000 0.000228 16 N 0.000164 -0.000014 0.000000 -0.000000 -0.000000 0.000036 17 H 0.000004 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000001 19 H 0.000043 0.000005 -0.000000 -0.000000 -0.000000 0.000042 20 H 0.002091 -0.000140 -0.000000 0.000000 0.000000 0.000638 21 O -0.044339 0.001058 0.000285 -0.000091 -0.000091 -0.086206 22 H 0.426663 -0.038616 -0.002913 0.006160 -0.006983 -0.038457 23 H 0.427373 -0.038882 -0.002916 -0.006975 0.006158 -0.038432 7 8 9 10 11 12 1 C 0.013157 -0.277965 -0.011787 -0.000879 -0.005721 0.018354 2 C 0.161196 -0.146931 0.022343 -0.002674 0.002884 -0.005228 3 H 0.006882 0.003647 0.000169 0.000018 -0.000017 0.000006 4 H -0.008538 0.005361 0.000033 -0.000128 0.000067 -0.000540 5 H -0.008612 0.005083 -0.000044 -0.000128 0.000065 -0.000468 6 O 0.185253 -0.269953 -0.135575 -0.020007 0.009845 0.122472 7 C 8.537878 -3.589727 0.753565 -0.041245 -0.229427 0.507750 8 C -3.589727 10.154631 -1.041329 0.363104 -0.614323 -0.163533 9 C 0.753565 -1.041329 9.292677 -1.962163 0.423123 -0.952255 10 C -0.041245 0.363104 -1.962163 7.669729 -0.163967 0.570257 11 C -0.229427 -0.614323 0.423123 -0.163967 6.097418 -0.265669 12 C 0.507750 -0.163533 -0.952255 0.570257 -0.265669 8.974035 13 C -0.797769 0.271926 -0.283216 -0.762143 0.502760 -3.133352 14 H -0.022469 -0.077722 -0.013717 0.003058 0.036585 -0.050290 15 H 0.007764 0.041811 0.004988 -0.046186 -0.177432 0.493316 16 N 0.020367 0.015836 0.061712 -0.045130 0.108813 -0.019821 17 H 0.000529 0.000379 0.007783 -0.025219 -0.063011 0.054115 18 H -0.000605 -0.001487 0.003050 0.053083 -0.059749 -0.024628 19 H 0.003153 0.055609 -0.013210 0.531406 -0.190654 -0.040323 20 H 0.011975 -0.114558 0.492889 -0.081569 0.042903 -0.006644 21 O 0.337831 -0.025127 -0.058904 0.057362 -0.001716 0.030245 22 H -0.016162 0.027333 -0.000521 -0.001073 0.000267 -0.001639 23 H -0.016355 0.027116 -0.000706 -0.001101 0.000265 -0.001569 13 14 15 16 17 18 1 C 0.007446 0.000773 0.000213 0.000164 0.000004 -0.000000 2 C 0.015669 0.000173 0.000010 -0.000014 0.000000 0.000000 3 H -0.001154 -0.000010 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001739 0.000047 0.000000 -0.000000 -0.000000 -0.000000 5 H -0.001572 0.000047 0.000000 -0.000000 -0.000000 -0.000000 6 O 0.147452 0.005005 0.000228 0.000036 -0.000001 0.000001 7 C -0.797769 -0.022469 0.007764 0.020367 0.000529 -0.000605 8 C 0.271926 -0.077722 0.041811 0.015836 0.000379 -0.001487 9 C -0.283216 -0.013717 0.004988 0.061712 0.007783 0.003050 10 C -0.762143 0.003058 -0.046186 -0.045130 -0.025219 0.053083 11 C 0.502760 0.036585 -0.177432 0.108813 -0.063011 -0.059749 12 C -3.133352 -0.050290 0.493316 -0.019821 0.054115 -0.024628 13 C 10.108891 0.472564 0.020307 0.048474 0.001234 0.006682 14 H 0.472564 0.485278 -0.004958 -0.000760 -0.000024 0.000022 15 H 0.020307 -0.004958 0.514260 0.004160 0.004420 0.000121 16 N 0.048474 -0.000760 0.004160 6.457169 0.370008 0.369230 17 H 0.001234 -0.000024 0.004420 0.370008 0.358408 -0.008421 18 H 0.006682 0.000022 0.000121 0.369230 -0.008421 0.357492 19 H -0.000395 0.000052 -0.000160 0.004107 0.000132 0.004440 20 H -0.000076 -0.000183 0.000060 -0.000684 0.000020 -0.000021 21 O -0.011038 -0.000043 -0.000004 -0.000040 0.000001 0.000000 22 H -0.003153 -0.000026 0.000000 -0.000000 0.000000 -0.000000 23 H -0.002999 -0.000026 0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 1 C 0.000043 0.002091 -0.044339 0.426663 0.427373 2 C 0.000005 -0.000140 0.001058 -0.038616 -0.038882 3 H -0.000000 -0.000000 0.000285 -0.002913 -0.002916 4 H -0.000000 0.000000 -0.000091 0.006160 -0.006975 5 H -0.000000 0.000000 -0.000091 -0.006983 0.006158 6 O 0.000042 0.000638 -0.086206 -0.038457 -0.038432 7 C 0.003153 0.011975 0.337831 -0.016162 -0.016355 8 C 0.055609 -0.114558 -0.025127 0.027333 0.027116 9 C -0.013210 0.492889 -0.058904 -0.000521 -0.000706 10 C 0.531406 -0.081569 0.057362 -0.001073 -0.001101 11 C -0.190654 0.042903 -0.001716 0.000267 0.000265 12 C -0.040323 -0.006644 0.030245 -0.001639 -0.001569 13 C -0.000395 -0.000076 -0.011038 -0.003153 -0.002999 14 H 0.000052 -0.000183 -0.000043 -0.000026 -0.000026 15 H -0.000160 0.000060 -0.000004 0.000000 0.000000 16 N 0.004107 -0.000684 -0.000040 -0.000000 -0.000000 17 H 0.000132 0.000020 0.000001 0.000000 0.000000 18 H 0.004440 -0.000021 0.000000 -0.000000 -0.000000 19 H 0.511397 -0.004223 0.000048 0.000000 0.000000 20 H -0.004223 0.471694 0.010813 0.000005 0.000005 21 O 0.000048 0.010813 8.193962 -0.000477 -0.000435 22 H 0.000000 0.000005 -0.000477 0.531696 -0.036154 23 H 0.000000 0.000005 -0.000435 -0.036154 0.531596 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004404 -0.002398 0.000089 -0.000059 -0.000051 -0.003121 2 C -0.002398 0.001262 0.000014 0.000012 0.000009 -0.000464 3 H 0.000089 0.000014 -0.000091 0.000004 0.000004 -0.000006 4 H -0.000059 0.000012 0.000004 0.000273 -0.000071 0.000065 5 H -0.000051 0.000009 0.000004 -0.000071 0.000273 0.000063 6 O -0.003121 -0.000464 -0.000006 0.000065 0.000063 0.010514 7 C 0.005452 0.002265 -0.000053 0.000017 0.000016 0.004145 8 C -0.003876 -0.000418 -0.000014 -0.000008 -0.000005 0.000200 9 C 0.004766 0.001457 -0.000007 -0.000004 -0.000002 -0.003844 10 C 0.000105 -0.000011 -0.000001 -0.000001 -0.000001 0.002368 11 C -0.000420 0.000109 0.000000 -0.000001 -0.000001 -0.000360 12 C 0.000690 -0.000714 0.000001 0.000005 0.000004 0.000607 13 C -0.006324 -0.000692 0.000003 -0.000014 -0.000019 -0.000359 14 H -0.000101 0.000026 0.000001 -0.000000 -0.000000 -0.000231 15 H 0.000009 -0.000003 -0.000000 0.000000 0.000000 -0.000016 16 N 0.000001 -0.000004 0.000000 -0.000000 -0.000000 -0.000018 17 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000001 20 H 0.000027 -0.000003 0.000000 -0.000000 -0.000000 -0.000071 21 O 0.000305 0.000314 -0.000005 0.000003 0.000003 0.001992 22 H 0.000688 0.000002 0.000001 0.000023 -0.000051 -0.000079 23 H 0.000716 -0.000009 0.000001 -0.000051 0.000023 -0.000079 7 8 9 10 11 12 1 C 0.005452 -0.003876 0.004766 0.000105 -0.000420 0.000690 2 C 0.002265 -0.000418 0.001457 -0.000011 0.000109 -0.000714 3 H -0.000053 -0.000014 -0.000007 -0.000001 0.000000 0.000001 4 H 0.000017 -0.000008 -0.000004 -0.000001 -0.000001 0.000005 5 H 0.000016 -0.000005 -0.000002 -0.000001 -0.000001 0.000004 6 O 0.004145 0.000200 -0.003844 0.002368 -0.000360 0.000607 7 C 0.031129 -0.095261 0.083174 -0.033657 0.005803 -0.007237 8 C -0.095261 0.544289 -0.118389 0.035728 -0.051262 0.014229 9 C 0.083174 -0.118389 0.150940 -0.110948 0.026791 0.020198 10 C -0.033657 0.035728 -0.110948 0.178330 0.039411 -0.000293 11 C 0.005803 -0.051262 0.026791 0.039411 0.109353 0.036966 12 C -0.007237 0.014229 0.020198 -0.000293 0.036966 0.229035 13 C -0.032334 0.043845 -0.128506 0.067496 0.018122 -0.097259 14 H 0.000828 -0.001251 0.001337 0.000199 0.000723 -0.003674 15 H 0.000195 -0.001306 0.000832 -0.000276 0.007557 -0.004024 16 N -0.001013 0.003292 0.002812 -0.020478 -0.063273 -0.020712 17 H 0.000031 0.000068 -0.000257 0.001897 0.001631 -0.002468 18 H -0.000000 0.000168 -0.001009 -0.002204 0.001505 0.001637 19 H -0.000410 -0.002040 0.000126 -0.003986 0.008170 -0.000330 20 H 0.002462 -0.003387 0.003553 -0.003232 0.000604 0.000448 21 O 0.001580 -0.013924 0.007608 -0.000343 0.000148 0.000640 22 H -0.000335 0.000209 0.000053 -0.000014 0.000001 -0.000015 23 H -0.000342 0.000208 0.000059 -0.000013 0.000001 -0.000016 13 14 15 16 17 18 1 C -0.006324 -0.000101 0.000009 0.000001 0.000000 -0.000000 2 C -0.000692 0.000026 -0.000003 -0.000004 0.000000 0.000000 3 H 0.000003 0.000001 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.000014 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 H -0.000019 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 O -0.000359 -0.000231 -0.000016 -0.000018 -0.000000 -0.000000 7 C -0.032334 0.000828 0.000195 -0.001013 0.000031 -0.000000 8 C 0.043845 -0.001251 -0.001306 0.003292 0.000068 0.000168 9 C -0.128506 0.001337 0.000832 0.002812 -0.000257 -0.001009 10 C 0.067496 0.000199 -0.000276 -0.020478 0.001897 -0.002204 11 C 0.018122 0.000723 0.007557 -0.063273 0.001631 0.001505 12 C -0.097259 -0.003674 -0.004024 -0.020712 -0.002468 0.001637 13 C 0.052223 0.002001 -0.000563 0.002047 -0.000757 -0.000058 14 H 0.002001 0.004230 0.000043 0.000031 -0.000000 -0.000000 15 H -0.000563 0.000043 -0.013870 -0.000571 -0.000062 -0.000022 16 N 0.002047 0.000031 -0.000571 0.432778 -0.000506 -0.000469 17 H -0.000757 -0.000000 -0.000062 -0.000506 -0.013809 -0.000079 18 H -0.000058 -0.000000 -0.000022 -0.000469 -0.000079 -0.013878 19 H 0.000713 -0.000001 0.000005 -0.000521 -0.000021 -0.000066 20 H -0.000289 -0.000011 -0.000001 0.000021 -0.000000 -0.000001 21 O -0.005692 0.000047 -0.000001 -0.000010 -0.000000 0.000000 22 H -0.000015 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H -0.000025 0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 1 C -0.000008 0.000027 0.000305 0.000688 0.000716 2 C 0.000000 -0.000003 0.000314 0.000002 -0.000009 3 H 0.000000 0.000000 -0.000005 0.000001 0.000001 4 H 0.000000 -0.000000 0.000003 0.000023 -0.000051 5 H 0.000000 -0.000000 0.000003 -0.000051 0.000023 6 O -0.000001 -0.000071 0.001992 -0.000079 -0.000079 7 C -0.000410 0.002462 0.001580 -0.000335 -0.000342 8 C -0.002040 -0.003387 -0.013924 0.000209 0.000208 9 C 0.000126 0.003553 0.007608 0.000053 0.000059 10 C -0.003986 -0.003232 -0.000343 -0.000014 -0.000013 11 C 0.008170 0.000604 0.000148 0.000001 0.000001 12 C -0.000330 0.000448 0.000640 -0.000015 -0.000016 13 C 0.000713 -0.000289 -0.005692 -0.000015 -0.000025 14 H -0.000001 -0.000011 0.000047 0.000000 0.000000 15 H 0.000005 -0.000001 -0.000001 0.000000 0.000000 16 N -0.000521 0.000021 -0.000010 0.000000 0.000000 17 H -0.000021 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000066 -0.000001 0.000000 -0.000000 -0.000000 19 H -0.012741 0.000003 0.000004 0.000000 0.000000 20 H 0.000003 0.003915 -0.000496 -0.000000 -0.000000 21 O 0.000004 -0.000496 0.071694 -0.000229 -0.000234 22 H 0.000000 -0.000000 -0.000229 0.001356 -0.000116 23 H 0.000000 -0.000000 -0.000234 -0.000116 0.001342 Mulliken charges and spin densities: 1 2 1 C 0.104950 0.000893 2 C -0.487510 0.000755 3 H 0.155138 -0.000058 4 H 0.135587 0.000194 5 H 0.135514 0.000194 6 O -0.461140 0.011305 7 C 0.183612 -0.033543 8 C 1.350818 0.351098 9 C -0.588905 -0.059261 10 C -0.094407 0.150075 11 C 0.546694 0.141578 12 C -0.104593 0.167718 13 C -0.604799 -0.086457 14 H 0.166622 0.004196 15 H 0.137083 -0.012077 16 N -0.393626 0.333406 17 H 0.299644 -0.014331 18 H 0.300790 -0.014477 19 H 0.138532 -0.011104 20 H 0.175005 0.003545 21 O -0.403095 0.063405 22 H 0.154049 0.001480 23 H 0.154036 0.001465 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.413036 0.003839 2 C -0.061271 0.001085 6 O -0.461140 0.011305 7 C 0.183612 -0.033543 8 C 1.350818 0.351098 9 C -0.413900 -0.055716 10 C 0.044125 0.138971 11 C 0.546694 0.141578 12 C 0.032490 0.155641 13 C -0.438177 -0.082261 16 N 0.206808 0.304598 21 O -0.403095 0.063405 Electronic spatial extent (au): = 2787.0916 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.8735 Y= -3.1945 Z= -0.0055 Tot= 10.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0332 YY= -60.0794 ZZ= -69.8202 XY= -1.6172 XZ= -0.0226 YZ= -0.0279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9887 YY= -18.1239 ZZ= -27.8648 XY= -1.6172 XZ= -0.0226 YZ= -0.0279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 173.1040 YYY= -17.9632 ZZZ= 0.0068 XYY= 37.9780 XXY= -37.2016 XXZ= -0.1552 XZZ= -9.5491 YZZ= 1.6830 YYZ= -0.0112 XYZ= -0.0239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1418.8210 YYYY= -529.5451 ZZZZ= -83.8999 XXXY= -103.6374 XXXZ= -0.6751 YYYX= -21.0497 YYYZ= -0.1664 ZZZX= -0.0338 ZZZY= 0.0390 XXYY= -477.4919 XXZZ= -520.7936 YYZZ= -111.7142 XXYZ= -0.1002 YYXZ= 0.0142 ZZXY= -4.6764 N-N= 6.632898455726D+02 E-N=-2.606504101357D+03 KE= 5.524905151731D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00069 -0.77476 -0.27646 -0.25843 2 C(13) -0.00006 -0.06431 -0.02295 -0.02145 3 H(1) -0.00003 -0.15313 -0.05464 -0.05108 4 H(1) 0.00008 0.33722 0.12033 0.11248 5 H(1) 0.00008 0.33822 0.12068 0.11282 6 O(17) -0.00186 1.12513 0.40147 0.37530 7 C(13) -0.01547 -17.38683 -6.20405 -5.79962 8 C(13) 0.02743 30.83680 11.00334 10.28605 9 C(13) -0.01694 -19.04052 -6.79413 -6.35123 10 C(13) 0.00938 10.54475 3.76263 3.51735 11 C(13) -0.01372 -15.42569 -5.50427 -5.14546 12 C(13) 0.01034 11.62185 4.14696 3.87663 13 C(13) -0.01730 -19.44903 -6.93990 -6.48750 14 H(1) 0.00096 4.31000 1.53791 1.43766 15 H(1) -0.00315 -14.08368 -5.02541 -4.69781 16 N(14) 0.03728 12.04516 4.29801 4.01783 17 H(1) -0.00571 -25.52417 -9.10766 -8.51395 18 H(1) -0.00572 -25.56352 -9.12170 -8.52707 19 H(1) -0.00294 -13.12498 -4.68332 -4.37802 20 H(1) 0.00093 4.16036 1.48452 1.38775 21 O(17) 0.00481 -2.91534 -1.04027 -0.97245 22 H(1) 0.00103 4.60533 1.64330 1.53617 23 H(1) 0.00103 4.58801 1.63712 1.53040 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000231 -0.002680 0.002911 2 Atom 0.001047 -0.000374 -0.000673 3 Atom 0.000830 -0.000337 -0.000493 4 Atom 0.000864 -0.000201 -0.000663 5 Atom 0.000863 -0.000199 -0.000664 6 Atom -0.020938 -0.028150 0.049088 7 Atom 0.020142 0.014875 -0.035017 8 Atom -0.225596 -0.234624 0.460219 9 Atom 0.044049 0.035827 -0.079876 10 Atom -0.110589 -0.101842 0.212431 11 Atom -0.056222 -0.071922 0.128144 12 Atom -0.119168 -0.111868 0.231036 13 Atom 0.041352 0.041809 -0.083161 14 Atom -0.001054 0.006230 -0.005176 15 Atom -0.013671 0.018656 -0.004984 16 Atom -0.408564 -0.412514 0.821078 17 Atom -0.026883 0.036753 -0.009869 18 Atom 0.006072 0.003735 -0.009807 19 Atom -0.004043 0.009020 -0.004977 20 Atom 0.001802 0.003555 -0.005357 21 Atom -0.136312 -0.132576 0.268888 22 Atom 0.001786 -0.000781 -0.001005 23 Atom 0.001790 -0.000776 -0.001014 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000834 -0.000012 -0.000013 2 Atom 0.000708 0.000002 0.000001 3 Atom 0.000380 0.000001 0.000000 4 Atom 0.000754 0.000301 0.000199 5 Atom 0.000755 -0.000297 -0.000197 6 Atom 0.000664 -0.000065 0.000312 7 Atom -0.005331 -0.000014 0.000035 8 Atom -0.002611 0.000205 0.001214 9 Atom 0.002989 -0.000115 -0.000158 10 Atom 0.001405 0.000201 0.000433 11 Atom -0.003815 0.000250 0.000283 12 Atom 0.002709 0.000297 0.000590 13 Atom -0.005351 -0.000062 -0.000238 14 Atom -0.001295 -0.000002 -0.000020 15 Atom -0.003105 0.000014 -0.000039 16 Atom -0.000873 0.001534 0.001714 17 Atom -0.023320 0.000047 -0.000021 18 Atom 0.039566 -0.000088 -0.000078 19 Atom 0.013914 -0.000019 -0.000028 20 Atom 0.003916 -0.000012 -0.000017 21 Atom -0.000546 0.002009 -0.000184 22 Atom 0.000105 -0.000902 0.000341 23 Atom 0.000101 0.000902 -0.000342 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.394 -0.141 -0.131 -0.2945 0.9557 0.0016 1 C(13) Bbb 0.0000 0.004 0.001 0.001 0.9556 0.2945 0.0053 Bcc 0.0029 0.391 0.139 0.130 -0.0046 -0.0031 1.0000 Baa -0.0007 -0.090 -0.032 -0.030 0.0155 -0.0410 0.9990 2 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 -0.3814 0.9234 0.0439 Bcc 0.0013 0.180 0.064 0.060 0.9243 0.3817 0.0013 Baa -0.0005 -0.263 -0.094 -0.088 0.0007 -0.0047 1.0000 3 H(1) Bbb -0.0004 -0.240 -0.086 -0.080 -0.2843 0.9587 0.0047 Bcc 0.0009 0.503 0.179 0.168 0.9587 0.2843 0.0007 Baa -0.0007 -0.394 -0.140 -0.131 -0.0358 -0.3038 0.9521 4 H(1) Bbb -0.0006 -0.311 -0.111 -0.104 -0.4881 0.8367 0.2486 Bcc 0.0013 0.704 0.251 0.235 0.8721 0.4558 0.1782 Baa -0.0007 -0.393 -0.140 -0.131 0.0360 0.2992 0.9535 5 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 -0.4883 0.8377 -0.2444 Bcc 0.0013 0.703 0.251 0.235 0.8719 0.4568 -0.1763 Baa -0.0282 2.041 0.728 0.681 -0.0910 0.9958 -0.0041 6 O(17) Bbb -0.0209 1.511 0.539 0.504 0.9959 0.0910 0.0005 Bcc 0.0491 -3.552 -1.267 -1.185 -0.0009 0.0040 1.0000 Baa -0.0350 -4.699 -1.677 -1.567 0.0002 -0.0007 1.0000 7 C(13) Bbb 0.0116 1.552 0.554 0.518 0.5278 0.8494 0.0005 Bcc 0.0235 3.147 1.123 1.050 0.8494 -0.5278 -0.0005 Baa -0.2353 -31.579 -11.268 -10.533 0.2592 0.9658 -0.0018 8 C(13) Bbb -0.2249 -30.179 -10.769 -10.067 0.9658 -0.2592 0.0002 Bcc 0.4602 61.757 22.037 20.600 0.0003 0.0017 1.0000 Baa -0.0799 -10.719 -3.825 -3.575 0.0009 0.0013 1.0000 9 C(13) Bbb 0.0349 4.677 1.669 1.560 -0.3092 0.9510 -0.0010 Bcc 0.0450 6.041 2.156 2.015 0.9510 0.3092 -0.0013 Baa -0.1108 -14.869 -5.306 -4.960 0.9879 -0.1548 -0.0004 10 C(13) Bbb -0.1016 -13.637 -4.866 -4.549 0.1548 0.9879 -0.0015 Bcc 0.2124 28.506 10.172 9.509 0.0006 0.0014 1.0000 Baa -0.0728 -9.769 -3.486 -3.259 0.2243 0.9745 -0.0017 11 C(13) Bbb -0.0553 -7.427 -2.650 -2.477 0.9745 -0.2243 -0.0010 Bcc 0.1281 17.196 6.136 5.736 0.0013 0.0014 1.0000 Baa -0.1201 -16.111 -5.749 -5.374 0.9495 -0.3138 -0.0003 12 C(13) Bbb -0.1110 -14.892 -5.314 -4.967 0.3138 0.9495 -0.0019 Bcc 0.2310 31.003 11.063 10.341 0.0009 0.0017 1.0000 Baa -0.0832 -11.160 -3.982 -3.722 0.0006 0.0019 1.0000 13 C(13) Bbb 0.0362 4.861 1.735 1.621 0.7220 0.6918 -0.0018 Bcc 0.0469 6.298 2.247 2.101 -0.6918 0.7220 -0.0010 Baa -0.0052 -2.762 -0.985 -0.921 0.0010 0.0018 1.0000 14 H(1) Bbb -0.0013 -0.682 -0.243 -0.227 0.9855 0.1699 -0.0013 Bcc 0.0065 3.443 1.229 1.149 -0.1700 0.9855 -0.0016 Baa -0.0140 -7.452 -2.659 -2.486 0.9955 0.0947 -0.0011 15 H(1) Bbb -0.0050 -2.659 -0.949 -0.887 0.0010 0.0018 1.0000 Bcc 0.0190 10.112 3.608 3.373 -0.0947 0.9955 -0.0017 Baa -0.4127 -15.917 -5.680 -5.309 0.2070 0.9783 -0.0016 16 N(14) Bbb -0.4084 -15.750 -5.620 -5.254 0.9783 -0.2070 -0.0009 Bcc 0.8211 31.667 11.300 10.563 0.0012 0.0014 1.0000 Baa -0.0345 -18.415 -6.571 -6.143 0.9504 0.3110 -0.0015 17 H(1) Bbb -0.0099 -5.266 -1.879 -1.756 0.0013 0.0011 1.0000 Bcc 0.0444 23.681 8.450 7.899 -0.3110 0.9504 -0.0006 Baa -0.0347 -18.503 -6.602 -6.172 -0.6966 0.7175 -0.0002 18 H(1) Bbb -0.0098 -5.233 -1.867 -1.745 0.0014 0.0017 1.0000 Bcc 0.0445 23.736 8.470 7.918 0.7175 0.6966 -0.0022 Baa -0.0129 -6.873 -2.453 -2.293 0.8441 -0.5362 0.0001 19 H(1) Bbb -0.0050 -2.655 -0.948 -0.886 0.0007 0.0013 1.0000 Bcc 0.0179 9.529 3.400 3.178 0.5362 0.8441 -0.0015 Baa -0.0054 -2.858 -1.020 -0.953 0.0008 0.0016 1.0000 20 H(1) Bbb -0.0013 -0.712 -0.254 -0.237 0.7805 -0.6251 0.0003 Bcc 0.0067 3.570 1.274 1.191 0.6251 0.7805 -0.0017 Baa -0.1364 9.870 3.522 3.292 0.9900 0.1411 -0.0048 21 O(17) Bbb -0.1325 9.588 3.421 3.198 -0.1411 0.9900 0.0012 Bcc 0.2689 -19.457 -6.943 -6.490 0.0050 -0.0005 1.0000 Baa -0.0015 -0.779 -0.278 -0.260 0.2508 -0.4656 0.8487 22 H(1) Bbb -0.0006 -0.316 -0.113 -0.106 0.1305 0.8850 0.4470 Bcc 0.0021 1.095 0.391 0.365 0.9592 0.0014 -0.2827 Baa -0.0015 -0.781 -0.279 -0.261 -0.2504 0.4604 0.8517 23 H(1) Bbb -0.0006 -0.315 -0.113 -0.105 0.1297 0.8877 -0.4417 Bcc 0.0021 1.096 0.391 0.366 0.9594 0.0002 0.2820 --------------------------------------------------------------------------------- B after Tr= -0.058543 -0.030548 0.038203 Rot= 0.999969 0.000532 0.001842 0.007612 Ang= 0.90 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 N,11,B15,10,A14,9,D13,0 H,16,B16,11,A15,10,D14,0 H,16,B17,11,A16,10,D15,0 H,10,B18,11,A17,12,D16,0 H,9,B19,10,A18,11,D17,0 O,7,B20,8,A19,9,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.50852449 B2=1.09156228 B3=1.09095634 B4=1.09095749 B5=1.46969451 B6=1.32691644 B7=1.50337994 B8=1.41542022 B9=1.36448817 B10=1.4314846 B11=1.43237571 B12=1.4147686 B13=1.08102889 B14=1.08356557 B15=1.33113234 B16=1.012515 B17=1.01261728 B18=1.08355601 B19=1.08226699 B20=1.20680811 B21=1.09010493 B22=1.09008987 A1=108.95400328 A2=111.36501956 A3=111.3668417 A4=107.80392612 A5=116.28793395 A6=112.14179578 A7=117.29480976 A8=120.45126826 A9=119.43082299 A10=119.96261027 A11=120.35986777 A12=119.15698992 A13=121.0328714 A14=120.06109938 A15=121.54862196 A16=121.46653754 A17=119.46203258 A18=121.43500528 A19=121.45958864 A20=112.8029903 A21=112.80729494 D1=119.05926819 D2=-119.05895243 D3=179.99634552 D4=179.88729302 D5=-179.99382974 D6=179.86875189 D7=179.99054758 D8=-0.00152234 D9=-0.01907052 D10=0.01888374 D11=179.9816088 D12=179.99036808 D13=179.99562641 D14=-179.95906666 D15=-0.051394 D16=179.97540434 D17=179.99073574 D18=-0.13709225 D19=61.60380604 D20=-61.60191758 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\UB3LYP\6-311+G(2d,p)\C9H11N1O2(1+,2)\BESSELM AN\11-May-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 9H11O2N benzocaine radical cation\\1,2\C,0.0649909958,0.0290300158,0.0 436970353\C,-0.0713303722,0.0200504248,1.546022566\H,0.9244814319,0.04 23992171,1.9925285431\H,-0.6199934302,0.8938177333,1.9005437569\H,-0.5 771207929,-0.8818241991,1.8938536583\O,-1.2875721061,-0.0015369466,-0. 5304463856\C,-1.3639377786,0.0039641167,-1.8551521103\C,-2.7863202691, -0.028690998,-2.3408608076\C,-2.9944000408,-0.023162056,-3.7408917475\ C,-4.2591580055,-0.0517769206,-4.2521611974\C,-5.3779195304,-0.0875814 167,-3.3598390278\C,-5.1634975512,-0.0935188417,-1.9436158283\C,-3.888 2740739,-0.0643869162,-1.4542978956\H,-3.7069407703,-0.0682999829,-0.3 885932582\H,-6.017173087,-0.1211673139,-1.2768415106\N,-6.6171694311,- 0.1156544391,-3.8450038333\H,-7.4246224007,-0.1406148174,-3.2346078112 \H,-6.7947473437,-0.1116095685,-4.8419208175\H,-4.43070303,-0.04794111 19,-5.3220449425\H,-2.1254868927,0.0041191946,-4.3855214936\O,-0.43568 96891,0.0312457618,-2.6258641213\H,0.60030729,-0.8408643038,-0.3371560 848\H,0.5576546455,0.9265437162,-0.3305323192\\Version=ES64L-G16RevC.0 1\State=2-A\HF=-554.6994121\S2=0.769719\S2-1=0.\S2A=0.750265\RMSD=4.34 7e-09\RMSF=2.865e-05\Dipole=-3.8955529,-0.0896569,-1.2189\Quadrupole=1 9.3903631,-20.6965701,1.306207,0.883978,22.0768724,0.3990462\PG=C01 [X (C9H11N1O2)]\\@ The archive entry for this job was punched. ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 6 hours 1 minutes 11.4 seconds. Elapsed time: 0 days 0 hours 30 minutes 9.3 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 17:55:22 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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-13362/611580/Gau-19140.chk" ---------------------------------- C9H11O2N benzocaine radical cation ---------------------------------- Charge = 1 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.0649909958,0.0290300158,0.0436970353 C,0,-0.0713303722,0.0200504248,1.546022566 H,0,0.9244814319,0.0423992171,1.9925285431 H,0,-0.6199934302,0.8938177333,1.9005437569 H,0,-0.5771207929,-0.8818241991,1.8938536583 O,0,-1.2875721061,-0.0015369466,-0.5304463856 C,0,-1.3639377786,0.0039641167,-1.8551521103 C,0,-2.7863202691,-0.028690998,-2.3408608076 C,0,-2.9944000408,-0.023162056,-3.7408917475 C,0,-4.2591580055,-0.0517769206,-4.2521611974 C,0,-5.3779195304,-0.0875814167,-3.3598390278 C,0,-5.1634975512,-0.0935188417,-1.9436158283 C,0,-3.8882740739,-0.0643869162,-1.4542978956 H,0,-3.7069407703,-0.0682999829,-0.3885932582 H,0,-6.017173087,-0.1211673139,-1.2768415106 N,0,-6.6171694311,-0.1156544391,-3.8450038333 H,0,-7.4246224007,-0.1406148174,-3.2346078112 H,0,-6.7947473437,-0.1116095685,-4.8419208175 H,0,-4.43070303,-0.0479411119,-5.3220449425 H,0,-2.1254868927,0.0041191946,-4.3855214936 O,0,-0.4356896891,0.0312457618,-2.6258641213 H,0,0.60030729,-0.8408643038,-0.3371560848 H,0,0.5576546455,0.9265437162,-0.3305323192 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4697 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.091 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.091 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3269 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5034 calculate D2E/DX2 analytically ! ! R10 R(7,21) 1.2068 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.4154 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4148 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3645 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.0823 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4315 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4324 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.3311 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3662 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.081 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0125 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0126 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.8039 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.803 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.8073 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 107.3886 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 107.394 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 108.3693 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.954 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.365 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.3668 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.0278 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.0267 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.9857 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 116.2879 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 112.1418 calculate D2E/DX2 analytically ! ! A15 A(6,7,21) 126.3986 calculate D2E/DX2 analytically ! ! A16 A(8,7,21) 121.4596 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 117.2948 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 122.3453 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 120.3599 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 120.4513 calculate D2E/DX2 analytically ! ! A21 A(8,9,20) 118.1137 calculate D2E/DX2 analytically ! ! A22 A(10,9,20) 121.435 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 119.4308 calculate D2E/DX2 analytically ! ! A24 A(9,10,19) 121.1071 calculate D2E/DX2 analytically ! ! A25 A(11,10,19) 119.462 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 119.9626 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 120.0611 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 119.9763 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.5883 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.3788 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 121.0329 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 120.2071 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 119.157 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.6359 calculate D2E/DX2 analytically ! ! A35 A(11,16,17) 121.5486 calculate D2E/DX2 analytically ! ! A36 A(11,16,18) 121.4665 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 116.9848 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9963 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.9444 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.9374 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 61.6038 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) -179.3369 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -57.4551 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -61.6019 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 57.4574 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) 179.3391 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 179.8873 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) -58.3016 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 58.068 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) -179.9938 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,21) 0.0124 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 179.8688 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) -0.1602 calculate D2E/DX2 analytically ! ! D17 D(21,7,8,9) -0.1371 calculate D2E/DX2 analytically ! ! D18 D(21,7,8,13) 179.834 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 179.9905 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,20) -0.002 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,10) 0.0189 calculate D2E/DX2 analytically ! ! D22 D(13,8,9,20) -179.9736 calculate D2E/DX2 analytically ! ! D23 D(7,8,13,12) -179.9855 calculate D2E/DX2 analytically ! ! D24 D(7,8,13,14) 0.0114 calculate D2E/DX2 analytically ! ! D25 D(9,8,13,12) -0.0153 calculate D2E/DX2 analytically ! ! D26 D(9,8,13,14) 179.9816 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) -0.0015 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,19) -179.9959 calculate D2E/DX2 analytically ! ! D29 D(20,9,10,11) 179.9907 calculate D2E/DX2 analytically ! ! D30 D(20,9,10,19) -0.0036 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) -0.0191 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,16) 179.9956 calculate D2E/DX2 analytically ! ! D33 D(19,10,11,12) 179.9754 calculate D2E/DX2 analytically ! ! D34 D(19,10,11,16) -0.0099 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 0.0226 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,15) -179.9732 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,13) -179.9921 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,15) 0.0121 calculate D2E/DX2 analytically ! ! D39 D(10,11,16,17) -179.9591 calculate D2E/DX2 analytically ! ! D40 D(10,11,16,18) -0.0514 calculate D2E/DX2 analytically ! ! D41 D(12,11,16,17) 0.0556 calculate D2E/DX2 analytically ! ! D42 D(12,11,16,18) 179.9633 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,8) -0.0053 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,14) 179.9978 calculate D2E/DX2 analytically ! ! D45 D(15,12,13,8) 179.9904 calculate D2E/DX2 analytically ! ! D46 D(15,12,13,14) -0.0065 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 0.064991 0.029030 0.043697 2 6 0 -0.071330 0.020050 1.546023 3 1 0 0.924481 0.042399 1.992529 4 1 0 -0.619993 0.893818 1.900544 5 1 0 -0.577121 -0.881824 1.893854 6 8 0 -1.287572 -0.001537 -0.530446 7 6 0 -1.363938 0.003964 -1.855152 8 6 0 -2.786320 -0.028691 -2.340861 9 6 0 -2.994400 -0.023162 -3.740892 10 6 0 -4.259158 -0.051777 -4.252161 11 6 0 -5.377920 -0.087581 -3.359839 12 6 0 -5.163498 -0.093519 -1.943616 13 6 0 -3.888274 -0.064387 -1.454298 14 1 0 -3.706941 -0.068300 -0.388593 15 1 0 -6.017173 -0.121167 -1.276842 16 7 0 -6.617169 -0.115654 -3.845004 17 1 0 -7.424622 -0.140615 -3.234608 18 1 0 -6.794747 -0.111610 -4.841921 19 1 0 -4.430703 -0.047941 -5.322045 20 1 0 -2.125487 0.004119 -4.385521 21 8 0 -0.435690 0.031246 -2.625864 22 1 0 0.600307 -0.840864 -0.337156 23 1 0 0.557655 0.926544 -0.330532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508524 0.000000 3 H 2.129988 1.091562 0.000000 4 H 2.159847 1.090956 1.766006 0.000000 5 H 2.159871 1.090957 1.765994 1.776172 0.000000 6 O 1.469695 2.406540 3.355669 2.675263 2.675234 7 C 2.376572 3.638555 4.476939 3.930718 3.931761 8 C 3.717449 4.741456 5.705556 4.851135 4.851928 9 C 4.866797 6.041330 6.945073 6.189059 6.191195 10 C 6.095834 7.152761 8.116350 7.210648 7.212481 11 C 6.420509 7.227652 8.269522 7.160491 7.160990 12 C 5.594776 6.174192 7.250875 6.032895 6.031787 13 C 4.228596 4.855730 5.920695 4.780667 4.779337 14 H 3.797870 4.119248 5.208845 3.961699 3.958176 15 H 6.225681 6.583430 7.674770 6.344724 6.342403 16 N 7.732671 8.481131 9.538253 8.366389 8.366821 17 H 8.177431 8.772180 9.852106 8.587363 8.587129 18 H 8.422889 9.275101 10.311155 9.197788 9.199063 19 H 7.000598 8.135054 9.065823 8.220353 8.222813 20 H 4.941335 6.277183 7.069886 6.524775 6.527855 21 O 2.716108 4.187782 4.814534 4.611547 4.613193 22 H 1.090105 2.176840 2.512503 3.083108 2.522978 23 H 1.090090 2.176881 2.512546 2.523019 3.083148 6 7 8 9 10 6 O 0.000000 7 C 1.326916 0.000000 8 C 2.350443 1.503380 0.000000 9 C 3.636026 2.493022 1.415420 0.000000 10 C 4.762773 3.759130 2.413059 1.364488 0.000000 11 C 4.974315 4.287717 2.785349 2.414646 1.431485 12 C 4.126537 3.801839 2.411012 2.817824 2.479708 13 C 2.760634 2.556879 1.414769 2.455447 2.822367 14 H 2.424443 2.765082 2.158810 3.427486 3.902867 15 H 4.789629 4.690704 3.402807 3.901065 3.456582 16 N 6.277254 5.618742 4.116481 3.625445 2.393758 17 H 6.707847 6.217371 4.724951 4.460604 3.326180 18 H 6.994992 6.199019 4.725427 3.957616 2.603960 19 H 5.730693 4.628940 3.404677 2.136264 1.083556 20 H 3.945090 2.642485 2.149050 1.082267 2.138565 21 O 2.262201 1.206808 2.368604 2.791638 4.155797 22 H 2.075071 2.622271 4.017923 5.017567 6.290018 23 H 2.075129 2.620713 4.016972 5.014936 6.287922 11 12 13 14 15 11 C 0.000000 12 C 1.432376 0.000000 13 C 2.418816 1.366190 0.000000 14 H 3.408936 2.130795 1.081029 0.000000 15 H 2.179140 1.083566 2.137037 2.475672 0.000000 16 N 1.331132 2.393518 3.628357 4.518678 2.637325 17 H 2.051216 2.604144 3.959934 4.682540 2.411253 18 H 2.050499 3.325880 4.463833 5.419276 3.648904 19 H 2.179230 3.457289 3.905633 4.986300 4.345793 20 H 3.411561 3.898967 3.421138 4.299032 4.982450 21 O 4.997847 4.778409 3.647198 3.964388 5.744219 22 H 6.741160 6.029982 4.690233 4.376287 6.722501 23 H 6.740637 6.031098 4.691596 4.379482 6.724698 16 17 18 19 20 16 N 0.000000 17 H 1.012515 0.000000 18 H 1.012617 1.726569 0.000000 19 H 2.639483 3.650964 2.413147 0.000000 20 H 4.525673 5.424609 4.692940 2.488736 0.000000 21 O 6.302267 7.017499 6.735646 4.820352 2.439784 22 H 8.057475 8.560670 8.689738 7.126634 4.953101 23 H 8.057033 8.560913 8.688395 7.123800 4.949046 21 22 23 21 O 0.000000 22 H 2.659333 0.000000 23 H 2.656471 1.767935 0.000000 Stoichiometry C9H11NO2(1+,2) 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 -3.469283 0.026845 0.000608 2 6 0 -4.225995 -1.278152 -0.003311 3 1 0 -5.296940 -1.067003 -0.003032 4 1 0 -3.998198 -1.867000 -0.893003 5 1 0 -3.998751 -1.872050 0.883162 6 8 0 -2.033344 -0.286334 0.000237 7 6 0 -1.205662 0.750801 0.001091 8 6 0 0.236182 0.325084 0.000472 9 6 0 1.214865 1.347625 -0.001592 10 6 0 2.542793 1.033882 -0.002067 11 6 0 2.940668 -0.341196 -0.000424 12 6 0 1.947461 -1.373298 0.002109 13 6 0 0.623669 -1.035585 0.002471 14 1 0 -0.140031 -1.800688 0.004333 15 1 0 2.259223 -2.411043 0.003779 16 7 0 4.232689 -0.661502 -0.000952 17 1 0 4.539266 -1.626487 -0.000437 18 1 0 4.953573 0.049634 -0.003281 19 1 0 3.300922 1.808048 -0.003575 20 1 0 0.877879 2.376091 -0.002645 21 8 0 -1.518208 1.916434 0.002343 22 1 0 -3.671041 0.629552 0.886253 23 1 0 -3.670487 0.634620 -0.881675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5526154 0.4459649 0.3814526 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 43 beta electrons nuclear repulsion energy 663.2898455726 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= 1.43D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611580/Gau-19140.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 Requested convergence on RMS density matrix=1.00D-08 within 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(UB3LYP) = -554.699412109 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7697, after 0.7503 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= 43 NFC= 0 NFV= 0 NROrb= 390 NOA= 44 NOB= 43 NVA= 346 NVB= 347 **** Warning!!: The largest alpha MO coefficient is 0.18330243D+03 **** Warning!!: The largest beta MO coefficient is 0.18709640D+03 **** Warning!!: The smallest beta delta epsilon is 0.79807128D-01 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= 4.19D-14 1.39D-09 XBig12= 5.56D+02 1.39D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.19D-14 1.39D-09 XBig12= 1.48D+02 3.25D+00. 69 vectors produced by pass 2 Test12= 4.19D-14 1.39D-09 XBig12= 4.88D+00 4.75D-01. 69 vectors produced by pass 3 Test12= 4.19D-14 1.39D-09 XBig12= 3.96D-02 3.31D-02. 69 vectors produced by pass 4 Test12= 4.19D-14 1.39D-09 XBig12= 2.60D-04 1.60D-03. 69 vectors produced by pass 5 Test12= 4.19D-14 1.39D-09 XBig12= 1.25D-06 7.75D-05. 51 vectors produced by pass 6 Test12= 4.19D-14 1.39D-09 XBig12= 7.53D-09 7.83D-06. 19 vectors produced by pass 7 Test12= 4.19D-14 1.39D-09 XBig12= 4.14D-11 6.20D-07. 3 vectors produced by pass 8 Test12= 4.19D-14 1.39D-09 XBig12= 1.54D-13 2.48D-08. 1 vectors produced by pass 9 Test12= 4.19D-14 1.39D-09 XBig12= 7.74D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 488 with 72 vectors. Isotropic polarizability for W= 0.000000 126.85 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: Alpha Orbitals: 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) Beta Orbitals: 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) 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) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30495 -19.25261 -14.57505 -10.44585 -10.44539 Alpha occ. eigenvalues -- -10.39082 -10.37952 -10.37718 -10.36654 -10.36362 Alpha occ. eigenvalues -- -10.34328 -10.26858 -1.24784 -1.17064 -1.16362 Alpha occ. eigenvalues -- -1.04989 -0.95364 -0.94892 -0.89338 -0.83265 Alpha occ. eigenvalues -- -0.82226 -0.77012 -0.73949 -0.73854 -0.71177 Alpha occ. eigenvalues -- -0.68222 -0.64282 -0.63054 -0.62737 -0.62131 Alpha occ. eigenvalues -- -0.61572 -0.60604 -0.58417 -0.56452 -0.53771 Alpha occ. eigenvalues -- -0.52632 -0.52443 -0.50186 -0.48042 -0.47850 Alpha occ. eigenvalues -- -0.45908 -0.43964 -0.42558 -0.42302 Alpha virt. eigenvalues -- -0.22203 -0.20098 -0.15310 -0.12010 -0.11947 Alpha virt. eigenvalues -- -0.11347 -0.09496 -0.08247 -0.07632 -0.07595 Alpha virt. eigenvalues -- -0.06243 -0.05753 -0.05664 -0.04981 -0.04168 Alpha virt. eigenvalues -- -0.03242 -0.03190 -0.02583 -0.02009 -0.01068 Alpha virt. eigenvalues -- -0.00796 -0.00410 -0.00193 -0.00101 0.01529 Alpha virt. eigenvalues -- 0.01583 0.02320 0.02530 0.02664 0.02930 Alpha virt. eigenvalues -- 0.03242 0.04451 0.05658 0.05792 0.06138 Alpha virt. eigenvalues -- 0.06845 0.07730 0.07735 0.07987 0.08363 Alpha virt. eigenvalues -- 0.08721 0.09201 0.09461 0.09788 0.09945 Alpha virt. eigenvalues -- 0.10376 0.10709 0.11621 0.12218 0.12798 Alpha virt. eigenvalues -- 0.13424 0.13673 0.14512 0.14660 0.16139 Alpha virt. eigenvalues -- 0.16538 0.16561 0.17657 0.17895 0.18487 Alpha virt. eigenvalues -- 0.19238 0.19869 0.20050 0.20708 0.22386 Alpha virt. eigenvalues -- 0.23161 0.23981 0.25595 0.26304 0.28843 Alpha virt. eigenvalues -- 0.30083 0.30691 0.31457 0.32517 0.33693 Alpha virt. eigenvalues -- 0.34055 0.35093 0.35401 0.35792 0.36085 Alpha virt. eigenvalues -- 0.36608 0.38125 0.39783 0.41077 0.42039 Alpha virt. eigenvalues -- 0.42351 0.43043 0.43273 0.43651 0.45456 Alpha virt. eigenvalues -- 0.45468 0.46379 0.46600 0.47181 0.49303 Alpha virt. eigenvalues -- 0.50163 0.50496 0.50952 0.51677 0.51696 Alpha virt. eigenvalues -- 0.52851 0.53665 0.54383 0.55225 0.55709 Alpha virt. eigenvalues -- 0.55739 0.56727 0.57581 0.57606 0.58731 Alpha virt. eigenvalues -- 0.59774 0.60737 0.61283 0.61338 0.62749 Alpha virt. eigenvalues -- 0.62966 0.65323 0.66046 0.66251 0.66611 Alpha virt. eigenvalues -- 0.67964 0.68347 0.70482 0.71721 0.72034 Alpha virt. eigenvalues -- 0.73049 0.76916 0.77250 0.79470 0.80723 Alpha virt. eigenvalues -- 0.81495 0.81591 0.83906 0.84419 0.86296 Alpha virt. eigenvalues -- 0.88370 0.89801 0.94102 0.95621 0.97358 Alpha virt. eigenvalues -- 0.97987 0.99830 1.00344 1.01468 1.01712 Alpha virt. eigenvalues -- 1.02823 1.04302 1.05164 1.07712 1.07791 Alpha virt. eigenvalues -- 1.08647 1.09345 1.09767 1.10433 1.12170 Alpha virt. eigenvalues -- 1.12818 1.14519 1.15724 1.16023 1.16213 Alpha virt. eigenvalues -- 1.19043 1.20857 1.21104 1.24820 1.26602 Alpha virt. eigenvalues -- 1.27787 1.29829 1.31461 1.33516 1.34636 Alpha virt. eigenvalues -- 1.35606 1.36898 1.39789 1.41578 1.43441 Alpha virt. eigenvalues -- 1.46616 1.47506 1.48950 1.50260 1.54800 Alpha virt. eigenvalues -- 1.56908 1.57674 1.59474 1.60017 1.61801 Alpha virt. eigenvalues -- 1.62121 1.63583 1.66784 1.67581 1.68294 Alpha virt. eigenvalues -- 1.69435 1.73169 1.75675 1.76580 1.78939 Alpha virt. eigenvalues -- 1.80593 1.83599 1.84991 1.85912 1.94939 Alpha virt. eigenvalues -- 1.98419 2.02483 2.02568 2.03428 2.04279 Alpha virt. eigenvalues -- 2.08056 2.10706 2.11325 2.15221 2.18187 Alpha virt. eigenvalues -- 2.19123 2.20272 2.27172 2.28443 2.30018 Alpha virt. eigenvalues -- 2.35187 2.38471 2.38694 2.41136 2.43803 Alpha virt. eigenvalues -- 2.44078 2.44961 2.45933 2.47926 2.51972 Alpha virt. eigenvalues -- 2.55408 2.56524 2.58485 2.59865 2.61272 Alpha virt. eigenvalues -- 2.61838 2.62245 2.63259 2.64474 2.65744 Alpha virt. eigenvalues -- 2.66090 2.68202 2.72119 2.72433 2.76640 Alpha virt. eigenvalues -- 2.77406 2.79578 2.88139 2.89887 2.90564 Alpha virt. eigenvalues -- 2.91511 2.93388 2.96112 2.96564 3.05352 Alpha virt. eigenvalues -- 3.06657 3.07146 3.08457 3.10331 3.13002 Alpha virt. eigenvalues -- 3.14099 3.16110 3.16867 3.18327 3.19924 Alpha virt. eigenvalues -- 3.21203 3.23609 3.25065 3.26812 3.27316 Alpha virt. eigenvalues -- 3.27409 3.28763 3.31309 3.31778 3.35996 Alpha virt. eigenvalues -- 3.36113 3.36932 3.37517 3.37627 3.39069 Alpha virt. eigenvalues -- 3.41079 3.41605 3.43018 3.46227 3.46973 Alpha virt. eigenvalues -- 3.48255 3.51190 3.52064 3.54010 3.57282 Alpha virt. eigenvalues -- 3.58877 3.60367 3.62772 3.64300 3.67626 Alpha virt. eigenvalues -- 3.70586 3.71804 3.75354 3.76811 3.80095 Alpha virt. eigenvalues -- 3.82233 3.86949 3.90201 3.94537 3.97549 Alpha virt. eigenvalues -- 4.02169 4.09740 4.12935 4.12942 4.13649 Alpha virt. eigenvalues -- 4.36492 4.40791 4.45111 4.56484 4.60216 Alpha virt. eigenvalues -- 4.65975 4.70197 4.71947 4.80227 4.87219 Alpha virt. eigenvalues -- 4.93293 5.00049 5.08143 5.19183 5.23884 Alpha virt. eigenvalues -- 5.31715 5.36704 5.75745 6.00182 6.63503 Alpha virt. eigenvalues -- 6.76180 6.80228 6.88082 6.92735 6.98711 Alpha virt. eigenvalues -- 7.10267 7.15969 7.33104 7.40900 23.56006 Alpha virt. eigenvalues -- 23.73600 23.81044 23.82177 23.88161 23.91613 Alpha virt. eigenvalues -- 23.94260 24.03718 24.08886 35.47724 49.88284 Alpha virt. eigenvalues -- 49.93753 Beta occ. eigenvalues -- -19.30464 -19.25091 -14.56792 -10.44607 -10.44473 Beta occ. eigenvalues -- -10.38509 -10.37672 -10.37460 -10.36783 -10.36486 Beta occ. eigenvalues -- -10.34327 -10.26858 -1.24656 -1.16111 -1.15809 Beta occ. eigenvalues -- -1.04206 -0.95046 -0.93716 -0.89206 -0.82821 Beta occ. eigenvalues -- -0.81904 -0.76822 -0.73596 -0.73473 -0.70992 Beta occ. eigenvalues -- -0.68092 -0.63956 -0.62772 -0.62231 -0.62034 Beta occ. eigenvalues -- -0.60446 -0.59117 -0.58299 -0.55502 -0.53584 Beta occ. eigenvalues -- -0.52524 -0.50177 -0.50139 -0.47820 -0.47611 Beta occ. eigenvalues -- -0.45153 -0.43495 -0.42334 Beta virt. eigenvalues -- -0.34354 -0.20226 -0.19060 -0.15115 -0.11877 Beta virt. eigenvalues -- -0.11259 -0.11231 -0.09348 -0.08199 -0.07585 Beta virt. eigenvalues -- -0.07285 -0.05781 -0.05721 -0.05613 -0.04922 Beta virt. eigenvalues -- -0.04010 -0.03145 -0.02883 -0.02539 -0.01873 Beta virt. eigenvalues -- -0.01028 -0.00385 -0.00175 -0.00055 0.00235 Beta virt. eigenvalues -- 0.01691 0.01708 0.02519 0.02581 0.02896 Beta virt. eigenvalues -- 0.03017 0.03286 0.04499 0.05731 0.05908 Beta virt. eigenvalues -- 0.06257 0.06935 0.07793 0.07868 0.08287 Beta virt. eigenvalues -- 0.08459 0.08839 0.09454 0.09604 0.09813 Beta virt. eigenvalues -- 0.10011 0.10416 0.10777 0.11627 0.12331 Beta virt. eigenvalues -- 0.12893 0.13550 0.13775 0.14603 0.14878 Beta virt. eigenvalues -- 0.16198 0.16589 0.16811 0.17706 0.17919 Beta virt. eigenvalues -- 0.18537 0.19296 0.20009 0.20159 0.20836 Beta virt. eigenvalues -- 0.22636 0.23427 0.24161 0.25696 0.26402 Beta virt. eigenvalues -- 0.28923 0.30241 0.30973 0.31630 0.32681 Beta virt. eigenvalues -- 0.33791 0.34133 0.35245 0.35895 0.35993 Beta virt. eigenvalues -- 0.36578 0.36766 0.38551 0.39846 0.41187 Beta virt. eigenvalues -- 0.42395 0.42510 0.43253 0.43554 0.43926 Beta virt. eigenvalues -- 0.45568 0.45941 0.46644 0.46774 0.47326 Beta virt. eigenvalues -- 0.49371 0.50299 0.50574 0.51077 0.51822 Beta virt. eigenvalues -- 0.52479 0.52926 0.53860 0.54492 0.55466 Beta virt. eigenvalues -- 0.55799 0.56436 0.57088 0.57702 0.57985 Beta virt. eigenvalues -- 0.58814 0.59899 0.60930 0.61485 0.62928 Beta virt. eigenvalues -- 0.62938 0.63070 0.65921 0.66267 0.66504 Beta virt. eigenvalues -- 0.66838 0.68475 0.68486 0.70527 0.72135 Beta virt. eigenvalues -- 0.72475 0.73115 0.77204 0.77719 0.79609 Beta virt. eigenvalues -- 0.81005 0.81674 0.81685 0.83975 0.84760 Beta virt. eigenvalues -- 0.86647 0.88688 0.90053 0.94489 0.95769 Beta virt. eigenvalues -- 0.97715 0.98225 1.00203 1.00437 1.01755 Beta virt. eigenvalues -- 1.01893 1.03066 1.04701 1.05365 1.07967 Beta virt. eigenvalues -- 1.08095 1.09024 1.09574 1.09819 1.10675 Beta virt. eigenvalues -- 1.12591 1.12906 1.14615 1.15992 1.16163 Beta virt. eigenvalues -- 1.16712 1.19153 1.20950 1.21482 1.24924 Beta virt. eigenvalues -- 1.26691 1.28742 1.30105 1.31454 1.33583 Beta virt. eigenvalues -- 1.34795 1.35610 1.37155 1.39969 1.41824 Beta virt. eigenvalues -- 1.43730 1.46867 1.47826 1.49089 1.50458 Beta virt. eigenvalues -- 1.55050 1.57594 1.58060 1.59740 1.60158 Beta virt. eigenvalues -- 1.61828 1.62247 1.63724 1.66923 1.67868 Beta virt. eigenvalues -- 1.68444 1.69482 1.73751 1.75834 1.77024 Beta virt. eigenvalues -- 1.79165 1.80691 1.83781 1.85312 1.86222 Beta virt. eigenvalues -- 1.94978 1.98736 2.02510 2.02805 2.03454 Beta virt. eigenvalues -- 2.04323 2.08099 2.10721 2.11352 2.15529 Beta virt. eigenvalues -- 2.18211 2.19150 2.20299 2.27191 2.28484 Beta virt. eigenvalues -- 2.30075 2.35230 2.38546 2.38714 2.41227 Beta virt. eigenvalues -- 2.43989 2.44971 2.45120 2.46102 2.48111 Beta virt. eigenvalues -- 2.52072 2.55424 2.56670 2.59443 2.59903 Beta virt. eigenvalues -- 2.61368 2.61864 2.62709 2.63329 2.64549 Beta virt. eigenvalues -- 2.65904 2.66594 2.69274 2.72195 2.72446 Beta virt. eigenvalues -- 2.76709 2.78123 2.79612 2.88475 2.90808 Beta virt. eigenvalues -- 2.90979 2.92020 2.93933 2.96721 2.96937 Beta virt. eigenvalues -- 3.05638 3.06835 3.07263 3.08551 3.10921 Beta virt. eigenvalues -- 3.13055 3.14776 3.16840 3.16989 3.18534 Beta virt. eigenvalues -- 3.20263 3.21460 3.23694 3.25217 3.27068 Beta virt. eigenvalues -- 3.27333 3.27664 3.28897 3.31402 3.31768 Beta virt. eigenvalues -- 3.36179 3.37119 3.37611 3.37869 3.37902 Beta virt. eigenvalues -- 3.39153 3.41476 3.42677 3.43158 3.46261 Beta virt. eigenvalues -- 3.47452 3.48658 3.52245 3.52342 3.54019 Beta virt. eigenvalues -- 3.58327 3.58880 3.60555 3.62999 3.64582 Beta virt. eigenvalues -- 3.70452 3.70698 3.72197 3.75835 3.76712 Beta virt. eigenvalues -- 3.80239 3.82961 3.87056 3.90816 3.94736 Beta virt. eigenvalues -- 3.97871 4.02261 4.09757 4.12938 4.13486 Beta virt. eigenvalues -- 4.13659 4.36681 4.40793 4.45450 4.56859 Beta virt. eigenvalues -- 4.63079 4.66273 4.72687 4.72982 4.83216 Beta virt. eigenvalues -- 4.87372 4.93994 5.00594 5.08571 5.19310 Beta virt. eigenvalues -- 5.24357 5.31814 5.37452 5.75818 6.00290 Beta virt. eigenvalues -- 6.64059 6.76750 6.80569 6.88298 6.92900 Beta virt. eigenvalues -- 6.99132 7.10555 7.16086 7.33144 7.40927 Beta virt. eigenvalues -- 23.56209 23.73875 23.81161 23.82385 23.88405 Beta virt. eigenvalues -- 23.91600 23.94221 24.03799 24.08930 35.48472 Beta virt. eigenvalues -- 49.88350 49.93890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164876 0.080979 -0.035030 -0.034616 -0.034200 0.197452 2 C 0.080979 5.291167 0.395052 0.418312 0.418062 -0.086914 3 H -0.035030 0.395052 0.516353 -0.022620 -0.022622 0.009731 4 H -0.034616 0.418312 -0.022620 0.541852 -0.033032 0.000857 5 H -0.034200 0.418062 -0.022622 -0.033032 0.541940 0.000880 6 O 0.197452 -0.086914 0.009731 0.000857 0.000880 8.456792 7 C 0.013157 0.161196 0.006882 -0.008538 -0.008612 0.185253 8 C -0.277965 -0.146931 0.003647 0.005361 0.005083 -0.269953 9 C -0.011787 0.022343 0.000169 0.000033 -0.000044 -0.135575 10 C -0.000879 -0.002674 0.000018 -0.000128 -0.000128 -0.020007 11 C -0.005721 0.002884 -0.000017 0.000067 0.000065 0.009845 12 C 0.018354 -0.005228 0.000006 -0.000540 -0.000468 0.122472 13 C 0.007446 0.015669 -0.001154 -0.001739 -0.001572 0.147452 14 H 0.000773 0.000173 -0.000010 0.000047 0.000047 0.005005 15 H 0.000213 0.000010 -0.000000 0.000000 0.000000 0.000228 16 N 0.000164 -0.000014 0.000000 -0.000000 -0.000000 0.000036 17 H 0.000004 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000001 19 H 0.000043 0.000005 -0.000000 -0.000000 -0.000000 0.000042 20 H 0.002091 -0.000140 -0.000000 0.000000 0.000000 0.000638 21 O -0.044339 0.001058 0.000285 -0.000091 -0.000091 -0.086206 22 H 0.426663 -0.038616 -0.002913 0.006160 -0.006983 -0.038457 23 H 0.427373 -0.038882 -0.002916 -0.006975 0.006158 -0.038432 7 8 9 10 11 12 1 C 0.013157 -0.277965 -0.011787 -0.000879 -0.005721 0.018354 2 C 0.161196 -0.146931 0.022343 -0.002674 0.002884 -0.005228 3 H 0.006882 0.003647 0.000169 0.000018 -0.000017 0.000006 4 H -0.008538 0.005361 0.000033 -0.000128 0.000067 -0.000540 5 H -0.008612 0.005083 -0.000044 -0.000128 0.000065 -0.000468 6 O 0.185253 -0.269953 -0.135575 -0.020007 0.009845 0.122472 7 C 8.537878 -3.589727 0.753565 -0.041244 -0.229428 0.507750 8 C -3.589727 10.154631 -1.041329 0.363104 -0.614323 -0.163533 9 C 0.753565 -1.041329 9.292677 -1.962163 0.423123 -0.952254 10 C -0.041244 0.363104 -1.962163 7.669730 -0.163967 0.570257 11 C -0.229428 -0.614323 0.423123 -0.163967 6.097418 -0.265669 12 C 0.507750 -0.163533 -0.952254 0.570257 -0.265669 8.974035 13 C -0.797769 0.271926 -0.283216 -0.762143 0.502760 -3.133352 14 H -0.022469 -0.077722 -0.013717 0.003058 0.036585 -0.050290 15 H 0.007764 0.041811 0.004988 -0.046186 -0.177432 0.493316 16 N 0.020367 0.015836 0.061712 -0.045130 0.108813 -0.019821 17 H 0.000529 0.000379 0.007783 -0.025219 -0.063011 0.054115 18 H -0.000605 -0.001487 0.003050 0.053083 -0.059750 -0.024628 19 H 0.003153 0.055609 -0.013210 0.531406 -0.190654 -0.040323 20 H 0.011975 -0.114558 0.492889 -0.081569 0.042903 -0.006644 21 O 0.337831 -0.025127 -0.058904 0.057362 -0.001716 0.030245 22 H -0.016162 0.027333 -0.000521 -0.001073 0.000267 -0.001639 23 H -0.016355 0.027116 -0.000706 -0.001101 0.000265 -0.001569 13 14 15 16 17 18 1 C 0.007446 0.000773 0.000213 0.000164 0.000004 -0.000000 2 C 0.015669 0.000173 0.000010 -0.000014 0.000000 0.000000 3 H -0.001154 -0.000010 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001739 0.000047 0.000000 -0.000000 -0.000000 -0.000000 5 H -0.001572 0.000047 0.000000 -0.000000 -0.000000 -0.000000 6 O 0.147452 0.005005 0.000228 0.000036 -0.000001 0.000001 7 C -0.797769 -0.022469 0.007764 0.020367 0.000529 -0.000605 8 C 0.271926 -0.077722 0.041811 0.015836 0.000379 -0.001487 9 C -0.283216 -0.013717 0.004988 0.061712 0.007783 0.003050 10 C -0.762143 0.003058 -0.046186 -0.045130 -0.025219 0.053083 11 C 0.502760 0.036585 -0.177432 0.108813 -0.063011 -0.059750 12 C -3.133352 -0.050290 0.493316 -0.019821 0.054115 -0.024628 13 C 10.108891 0.472564 0.020307 0.048474 0.001234 0.006682 14 H 0.472564 0.485278 -0.004958 -0.000760 -0.000024 0.000022 15 H 0.020307 -0.004958 0.514260 0.004160 0.004420 0.000121 16 N 0.048474 -0.000760 0.004160 6.457169 0.370008 0.369230 17 H 0.001234 -0.000024 0.004420 0.370008 0.358408 -0.008421 18 H 0.006682 0.000022 0.000121 0.369230 -0.008421 0.357492 19 H -0.000395 0.000052 -0.000160 0.004107 0.000132 0.004440 20 H -0.000076 -0.000183 0.000060 -0.000684 0.000020 -0.000021 21 O -0.011038 -0.000043 -0.000004 -0.000040 0.000001 0.000000 22 H -0.003153 -0.000026 0.000000 -0.000000 0.000000 -0.000000 23 H -0.002999 -0.000026 0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 1 C 0.000043 0.002091 -0.044339 0.426663 0.427373 2 C 0.000005 -0.000140 0.001058 -0.038616 -0.038882 3 H -0.000000 -0.000000 0.000285 -0.002913 -0.002916 4 H -0.000000 0.000000 -0.000091 0.006160 -0.006975 5 H -0.000000 0.000000 -0.000091 -0.006983 0.006158 6 O 0.000042 0.000638 -0.086206 -0.038457 -0.038432 7 C 0.003153 0.011975 0.337831 -0.016162 -0.016355 8 C 0.055609 -0.114558 -0.025127 0.027333 0.027116 9 C -0.013210 0.492889 -0.058904 -0.000521 -0.000706 10 C 0.531406 -0.081569 0.057362 -0.001073 -0.001101 11 C -0.190654 0.042903 -0.001716 0.000267 0.000265 12 C -0.040323 -0.006644 0.030245 -0.001639 -0.001569 13 C -0.000395 -0.000076 -0.011038 -0.003153 -0.002999 14 H 0.000052 -0.000183 -0.000043 -0.000026 -0.000026 15 H -0.000160 0.000060 -0.000004 0.000000 0.000000 16 N 0.004107 -0.000684 -0.000040 -0.000000 -0.000000 17 H 0.000132 0.000020 0.000001 0.000000 0.000000 18 H 0.004440 -0.000021 0.000000 -0.000000 -0.000000 19 H 0.511397 -0.004223 0.000048 0.000000 0.000000 20 H -0.004223 0.471694 0.010813 0.000005 0.000005 21 O 0.000048 0.010813 8.193962 -0.000477 -0.000435 22 H 0.000000 0.000005 -0.000477 0.531696 -0.036154 23 H 0.000000 0.000005 -0.000435 -0.036154 0.531596 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004404 -0.002398 0.000089 -0.000059 -0.000051 -0.003121 2 C -0.002398 0.001262 0.000014 0.000012 0.000009 -0.000464 3 H 0.000089 0.000014 -0.000091 0.000004 0.000004 -0.000006 4 H -0.000059 0.000012 0.000004 0.000273 -0.000071 0.000065 5 H -0.000051 0.000009 0.000004 -0.000071 0.000273 0.000063 6 O -0.003121 -0.000464 -0.000006 0.000065 0.000063 0.010514 7 C 0.005452 0.002265 -0.000053 0.000017 0.000016 0.004145 8 C -0.003876 -0.000418 -0.000014 -0.000008 -0.000005 0.000200 9 C 0.004766 0.001457 -0.000007 -0.000004 -0.000002 -0.003844 10 C 0.000105 -0.000011 -0.000001 -0.000001 -0.000001 0.002368 11 C -0.000420 0.000109 0.000000 -0.000001 -0.000001 -0.000360 12 C 0.000690 -0.000714 0.000001 0.000005 0.000004 0.000607 13 C -0.006324 -0.000692 0.000003 -0.000014 -0.000019 -0.000359 14 H -0.000101 0.000026 0.000001 -0.000000 -0.000000 -0.000231 15 H 0.000009 -0.000003 -0.000000 0.000000 0.000000 -0.000016 16 N 0.000001 -0.000004 0.000000 -0.000000 -0.000000 -0.000018 17 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000001 20 H 0.000027 -0.000003 0.000000 -0.000000 -0.000000 -0.000071 21 O 0.000305 0.000314 -0.000005 0.000003 0.000003 0.001992 22 H 0.000688 0.000002 0.000001 0.000023 -0.000051 -0.000079 23 H 0.000716 -0.000009 0.000001 -0.000051 0.000023 -0.000079 7 8 9 10 11 12 1 C 0.005452 -0.003876 0.004766 0.000105 -0.000420 0.000690 2 C 0.002265 -0.000418 0.001457 -0.000011 0.000109 -0.000714 3 H -0.000053 -0.000014 -0.000007 -0.000001 0.000000 0.000001 4 H 0.000017 -0.000008 -0.000004 -0.000001 -0.000001 0.000005 5 H 0.000016 -0.000005 -0.000002 -0.000001 -0.000001 0.000004 6 O 0.004145 0.000200 -0.003844 0.002368 -0.000360 0.000607 7 C 0.031129 -0.095261 0.083174 -0.033657 0.005803 -0.007237 8 C -0.095261 0.544289 -0.118389 0.035728 -0.051262 0.014229 9 C 0.083174 -0.118389 0.150940 -0.110948 0.026791 0.020198 10 C -0.033657 0.035728 -0.110948 0.178330 0.039411 -0.000293 11 C 0.005803 -0.051262 0.026791 0.039411 0.109353 0.036966 12 C -0.007237 0.014229 0.020198 -0.000293 0.036966 0.229035 13 C -0.032334 0.043845 -0.128506 0.067496 0.018122 -0.097259 14 H 0.000828 -0.001251 0.001337 0.000199 0.000723 -0.003674 15 H 0.000195 -0.001306 0.000832 -0.000276 0.007557 -0.004024 16 N -0.001013 0.003292 0.002812 -0.020478 -0.063273 -0.020712 17 H 0.000031 0.000068 -0.000257 0.001897 0.001631 -0.002468 18 H -0.000000 0.000168 -0.001009 -0.002204 0.001505 0.001637 19 H -0.000410 -0.002040 0.000126 -0.003986 0.008170 -0.000330 20 H 0.002462 -0.003387 0.003553 -0.003232 0.000604 0.000448 21 O 0.001580 -0.013924 0.007608 -0.000343 0.000148 0.000640 22 H -0.000335 0.000209 0.000053 -0.000014 0.000001 -0.000015 23 H -0.000342 0.000208 0.000059 -0.000013 0.000001 -0.000016 13 14 15 16 17 18 1 C -0.006324 -0.000101 0.000009 0.000001 0.000000 -0.000000 2 C -0.000692 0.000026 -0.000003 -0.000004 0.000000 0.000000 3 H 0.000003 0.000001 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.000014 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 H -0.000019 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 O -0.000359 -0.000231 -0.000016 -0.000018 -0.000000 -0.000000 7 C -0.032334 0.000828 0.000195 -0.001013 0.000031 -0.000000 8 C 0.043845 -0.001251 -0.001306 0.003292 0.000068 0.000168 9 C -0.128506 0.001337 0.000832 0.002812 -0.000257 -0.001009 10 C 0.067496 0.000199 -0.000276 -0.020478 0.001897 -0.002204 11 C 0.018122 0.000723 0.007557 -0.063273 0.001631 0.001505 12 C -0.097259 -0.003674 -0.004024 -0.020712 -0.002468 0.001637 13 C 0.052223 0.002001 -0.000563 0.002047 -0.000757 -0.000058 14 H 0.002001 0.004230 0.000043 0.000031 -0.000000 -0.000000 15 H -0.000563 0.000043 -0.013870 -0.000571 -0.000062 -0.000022 16 N 0.002047 0.000031 -0.000571 0.432778 -0.000506 -0.000469 17 H -0.000757 -0.000000 -0.000062 -0.000506 -0.013809 -0.000079 18 H -0.000058 -0.000000 -0.000022 -0.000469 -0.000079 -0.013878 19 H 0.000713 -0.000001 0.000005 -0.000521 -0.000021 -0.000066 20 H -0.000289 -0.000011 -0.000001 0.000021 -0.000000 -0.000001 21 O -0.005692 0.000047 -0.000001 -0.000010 -0.000000 0.000000 22 H -0.000015 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H -0.000025 0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 1 C -0.000008 0.000027 0.000305 0.000688 0.000716 2 C 0.000000 -0.000003 0.000314 0.000002 -0.000009 3 H 0.000000 0.000000 -0.000005 0.000001 0.000001 4 H 0.000000 -0.000000 0.000003 0.000023 -0.000051 5 H 0.000000 -0.000000 0.000003 -0.000051 0.000023 6 O -0.000001 -0.000071 0.001992 -0.000079 -0.000079 7 C -0.000410 0.002462 0.001580 -0.000335 -0.000342 8 C -0.002040 -0.003387 -0.013924 0.000209 0.000208 9 C 0.000126 0.003553 0.007608 0.000053 0.000059 10 C -0.003986 -0.003232 -0.000343 -0.000014 -0.000013 11 C 0.008170 0.000604 0.000148 0.000001 0.000001 12 C -0.000330 0.000448 0.000640 -0.000015 -0.000016 13 C 0.000713 -0.000289 -0.005692 -0.000015 -0.000025 14 H -0.000001 -0.000011 0.000047 0.000000 0.000000 15 H 0.000005 -0.000001 -0.000001 0.000000 0.000000 16 N -0.000521 0.000021 -0.000010 0.000000 0.000000 17 H -0.000021 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000066 -0.000001 0.000000 -0.000000 -0.000000 19 H -0.012741 0.000003 0.000004 0.000000 0.000000 20 H 0.000003 0.003915 -0.000496 -0.000000 -0.000000 21 O 0.000004 -0.000496 0.071694 -0.000229 -0.000234 22 H 0.000000 -0.000000 -0.000229 0.001356 -0.000116 23 H 0.000000 -0.000000 -0.000234 -0.000116 0.001342 Mulliken charges and spin densities: 1 2 1 C 0.104951 0.000893 2 C -0.487511 0.000755 3 H 0.155138 -0.000058 4 H 0.135587 0.000194 5 H 0.135515 0.000194 6 O -0.461140 0.011305 7 C 0.183612 -0.033543 8 C 1.350818 0.351098 9 C -0.588905 -0.059261 10 C -0.094408 0.150075 11 C 0.546694 0.141578 12 C -0.104593 0.167718 13 C -0.604799 -0.086457 14 H 0.166622 0.004196 15 H 0.137083 -0.012077 16 N -0.393626 0.333406 17 H 0.299644 -0.014331 18 H 0.300790 -0.014477 19 H 0.138533 -0.011104 20 H 0.175005 0.003545 21 O -0.403095 0.063405 22 H 0.154049 0.001480 23 H 0.154036 0.001465 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.413036 0.003839 2 C -0.061271 0.001085 6 O -0.461140 0.011305 7 C 0.183612 -0.033543 8 C 1.350818 0.351098 9 C -0.413900 -0.055716 10 C 0.044125 0.138971 11 C 0.546694 0.141578 12 C 0.032490 0.155641 13 C -0.438177 -0.082261 16 N 0.206808 0.304598 21 O -0.403095 0.063405 APT charges: 1 1 C 0.587603 2 C 0.010307 3 H 0.022058 4 H 0.010717 5 H 0.010719 6 O -0.930429 7 C 1.098038 8 C 0.283539 9 C -0.177189 10 C 0.027793 11 C 0.435316 12 C 0.033037 13 C -0.183328 14 H 0.119358 15 H 0.078844 16 N -0.523755 17 H 0.292875 18 H 0.296782 19 H 0.081243 20 H 0.133776 21 O -0.657876 22 H -0.024795 23 H -0.024633 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.538175 2 C 0.053800 6 O -0.930429 7 C 1.098038 8 C 0.283539 9 C -0.043413 10 C 0.109036 11 C 0.435316 12 C 0.111881 13 C -0.063970 16 N 0.065902 21 O -0.657876 Electronic spatial extent (au): = 2787.0916 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.8735 Y= -3.1945 Z= -0.0055 Tot= 10.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0332 YY= -60.0794 ZZ= -69.8202 XY= -1.6172 XZ= -0.0226 YZ= -0.0279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9887 YY= -18.1239 ZZ= -27.8648 XY= -1.6172 XZ= -0.0226 YZ= -0.0279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 173.1040 YYY= -17.9632 ZZZ= 0.0068 XYY= 37.9780 XXY= -37.2016 XXZ= -0.1552 XZZ= -9.5491 YZZ= 1.6830 YYZ= -0.0112 XYZ= -0.0239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1418.8208 YYYY= -529.5451 ZZZZ= -83.8999 XXXY= -103.6375 XXXZ= -0.6751 YYYX= -21.0497 YYYZ= -0.1664 ZZZX= -0.0338 ZZZY= 0.0390 XXYY= -477.4919 XXZZ= -520.7936 YYZZ= -111.7142 XXYZ= -0.1002 YYXZ= 0.0142 ZZXY= -4.6764 N-N= 6.632898455726D+02 E-N=-2.606504101780D+03 KE= 5.524905153466D+02 Exact polarizability: 196.757 -8.884 116.708 -0.040 -0.027 67.090 Approx polarizability: 275.283 -24.305 193.697 -0.079 -0.051 105.097 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00069 -0.77476 -0.27646 -0.25843 2 C(13) -0.00006 -0.06431 -0.02295 -0.02145 3 H(1) -0.00003 -0.15313 -0.05464 -0.05108 4 H(1) 0.00008 0.33722 0.12033 0.11248 5 H(1) 0.00008 0.33822 0.12068 0.11282 6 O(17) -0.00186 1.12513 0.40147 0.37530 7 C(13) -0.01547 -17.38682 -6.20405 -5.79962 8 C(13) 0.02743 30.83680 11.00334 10.28605 9 C(13) -0.01694 -19.04053 -6.79414 -6.35124 10 C(13) 0.00938 10.54476 3.76263 3.51735 11 C(13) -0.01372 -15.42569 -5.50427 -5.14546 12 C(13) 0.01034 11.62185 4.14697 3.87663 13 C(13) -0.01730 -19.44904 -6.93990 -6.48750 14 H(1) 0.00096 4.31000 1.53792 1.43766 15 H(1) -0.00315 -14.08369 -5.02541 -4.69781 16 N(14) 0.03728 12.04517 4.29802 4.01784 17 H(1) -0.00571 -25.52418 -9.10766 -8.51395 18 H(1) -0.00572 -25.56352 -9.12170 -8.52707 19 H(1) -0.00294 -13.12499 -4.68332 -4.37803 20 H(1) 0.00093 4.16037 1.48452 1.38775 21 O(17) 0.00481 -2.91535 -1.04027 -0.97245 22 H(1) 0.00103 4.60533 1.64330 1.53617 23 H(1) 0.00103 4.58801 1.63711 1.53039 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000231 -0.002680 0.002911 2 Atom 0.001047 -0.000374 -0.000673 3 Atom 0.000830 -0.000337 -0.000493 4 Atom 0.000864 -0.000201 -0.000663 5 Atom 0.000863 -0.000199 -0.000664 6 Atom -0.020938 -0.028150 0.049088 7 Atom 0.020142 0.014875 -0.035017 8 Atom -0.225596 -0.234624 0.460219 9 Atom 0.044049 0.035827 -0.079876 10 Atom -0.110589 -0.101843 0.212431 11 Atom -0.056222 -0.071922 0.128144 12 Atom -0.119168 -0.111868 0.231036 13 Atom 0.041352 0.041809 -0.083162 14 Atom -0.001054 0.006230 -0.005176 15 Atom -0.013671 0.018656 -0.004984 16 Atom -0.408564 -0.412514 0.821078 17 Atom -0.026884 0.036753 -0.009869 18 Atom 0.006072 0.003735 -0.009807 19 Atom -0.004043 0.009020 -0.004977 20 Atom 0.001802 0.003555 -0.005357 21 Atom -0.136312 -0.132576 0.268888 22 Atom 0.001786 -0.000781 -0.001005 23 Atom 0.001790 -0.000776 -0.001014 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000834 -0.000012 -0.000013 2 Atom 0.000708 0.000002 0.000001 3 Atom 0.000380 0.000001 0.000000 4 Atom 0.000754 0.000301 0.000199 5 Atom 0.000755 -0.000297 -0.000197 6 Atom 0.000664 -0.000065 0.000312 7 Atom -0.005331 -0.000014 0.000035 8 Atom -0.002611 0.000205 0.001214 9 Atom 0.002989 -0.000115 -0.000158 10 Atom 0.001405 0.000201 0.000433 11 Atom -0.003815 0.000250 0.000283 12 Atom 0.002709 0.000297 0.000590 13 Atom -0.005351 -0.000062 -0.000238 14 Atom -0.001295 -0.000002 -0.000020 15 Atom -0.003105 0.000014 -0.000039 16 Atom -0.000873 0.001534 0.001714 17 Atom -0.023320 0.000047 -0.000021 18 Atom 0.039566 -0.000088 -0.000078 19 Atom 0.013914 -0.000019 -0.000028 20 Atom 0.003916 -0.000012 -0.000017 21 Atom -0.000546 0.002010 -0.000184 22 Atom 0.000105 -0.000902 0.000341 23 Atom 0.000101 0.000902 -0.000342 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.394 -0.141 -0.131 -0.2945 0.9557 0.0016 1 C(13) Bbb 0.0000 0.004 0.001 0.001 0.9556 0.2945 0.0053 Bcc 0.0029 0.391 0.139 0.130 -0.0046 -0.0031 1.0000 Baa -0.0007 -0.090 -0.032 -0.030 0.0156 -0.0411 0.9990 2 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 -0.3814 0.9234 0.0439 Bcc 0.0013 0.180 0.064 0.060 0.9243 0.3817 0.0013 Baa -0.0005 -0.263 -0.094 -0.088 0.0007 -0.0047 1.0000 3 H(1) Bbb -0.0004 -0.240 -0.086 -0.080 -0.2843 0.9587 0.0047 Bcc 0.0009 0.503 0.179 0.168 0.9587 0.2843 0.0007 Baa -0.0007 -0.394 -0.140 -0.131 -0.0358 -0.3038 0.9521 4 H(1) Bbb -0.0006 -0.311 -0.111 -0.104 -0.4881 0.8367 0.2486 Bcc 0.0013 0.704 0.251 0.235 0.8721 0.4558 0.1782 Baa -0.0007 -0.393 -0.140 -0.131 0.0360 0.2992 0.9535 5 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 -0.4883 0.8377 -0.2444 Bcc 0.0013 0.703 0.251 0.235 0.8719 0.4568 -0.1763 Baa -0.0282 2.041 0.728 0.681 -0.0910 0.9958 -0.0041 6 O(17) Bbb -0.0209 1.511 0.539 0.504 0.9959 0.0910 0.0005 Bcc 0.0491 -3.552 -1.267 -1.185 -0.0009 0.0040 1.0000 Baa -0.0350 -4.699 -1.677 -1.567 0.0002 -0.0007 1.0000 7 C(13) Bbb 0.0116 1.552 0.554 0.518 0.5278 0.8494 0.0005 Bcc 0.0235 3.147 1.123 1.050 0.8494 -0.5278 -0.0005 Baa -0.2353 -31.579 -11.268 -10.533 0.2592 0.9658 -0.0018 8 C(13) Bbb -0.2249 -30.179 -10.769 -10.067 0.9658 -0.2592 0.0002 Bcc 0.4602 61.757 22.037 20.600 0.0003 0.0017 1.0000 Baa -0.0799 -10.719 -3.825 -3.575 0.0009 0.0013 1.0000 9 C(13) Bbb 0.0349 4.677 1.669 1.560 -0.3092 0.9510 -0.0010 Bcc 0.0450 6.041 2.156 2.015 0.9510 0.3092 -0.0013 Baa -0.1108 -14.869 -5.306 -4.960 0.9879 -0.1548 -0.0004 10 C(13) Bbb -0.1016 -13.637 -4.866 -4.549 0.1548 0.9879 -0.0015 Bcc 0.2124 28.506 10.172 9.509 0.0006 0.0014 1.0000 Baa -0.0728 -9.769 -3.486 -3.259 0.2243 0.9745 -0.0017 11 C(13) Bbb -0.0553 -7.427 -2.650 -2.477 0.9745 -0.2243 -0.0010 Bcc 0.1281 17.196 6.136 5.736 0.0013 0.0014 1.0000 Baa -0.1201 -16.111 -5.749 -5.374 0.9495 -0.3138 -0.0003 12 C(13) Bbb -0.1110 -14.892 -5.314 -4.967 0.3138 0.9495 -0.0019 Bcc 0.2310 31.003 11.063 10.341 0.0009 0.0017 1.0000 Baa -0.0832 -11.160 -3.982 -3.722 0.0006 0.0019 1.0000 13 C(13) Bbb 0.0362 4.861 1.735 1.621 0.7220 0.6918 -0.0018 Bcc 0.0469 6.298 2.247 2.101 -0.6918 0.7220 -0.0010 Baa -0.0052 -2.762 -0.985 -0.921 0.0010 0.0018 1.0000 14 H(1) Bbb -0.0013 -0.682 -0.243 -0.227 0.9855 0.1699 -0.0013 Bcc 0.0065 3.443 1.229 1.149 -0.1700 0.9855 -0.0016 Baa -0.0140 -7.452 -2.659 -2.486 0.9955 0.0947 -0.0011 15 H(1) Bbb -0.0050 -2.659 -0.949 -0.887 0.0010 0.0018 1.0000 Bcc 0.0190 10.112 3.608 3.373 -0.0947 0.9955 -0.0017 Baa -0.4127 -15.917 -5.680 -5.309 0.2070 0.9783 -0.0016 16 N(14) Bbb -0.4084 -15.750 -5.620 -5.254 0.9783 -0.2070 -0.0009 Bcc 0.8211 31.667 11.300 10.563 0.0012 0.0014 1.0000 Baa -0.0345 -18.415 -6.571 -6.143 0.9504 0.3110 -0.0015 17 H(1) Bbb -0.0099 -5.266 -1.879 -1.756 0.0013 0.0011 1.0000 Bcc 0.0444 23.681 8.450 7.899 -0.3110 0.9504 -0.0006 Baa -0.0347 -18.503 -6.602 -6.172 -0.6966 0.7175 -0.0002 18 H(1) Bbb -0.0098 -5.233 -1.867 -1.745 0.0014 0.0017 1.0000 Bcc 0.0445 23.736 8.470 7.918 0.7175 0.6966 -0.0022 Baa -0.0129 -6.873 -2.453 -2.293 0.8441 -0.5362 0.0001 19 H(1) Bbb -0.0050 -2.655 -0.948 -0.886 0.0007 0.0013 1.0000 Bcc 0.0179 9.529 3.400 3.178 0.5362 0.8441 -0.0015 Baa -0.0054 -2.858 -1.020 -0.953 0.0008 0.0016 1.0000 20 H(1) Bbb -0.0013 -0.712 -0.254 -0.237 0.7805 -0.6251 0.0003 Bcc 0.0067 3.570 1.274 1.191 0.6251 0.7805 -0.0017 Baa -0.1364 9.870 3.522 3.292 0.9900 0.1411 -0.0048 21 O(17) Bbb -0.1325 9.588 3.421 3.198 -0.1411 0.9900 0.0012 Bcc 0.2689 -19.457 -6.943 -6.490 0.0050 -0.0005 1.0000 Baa -0.0015 -0.779 -0.278 -0.260 0.2508 -0.4656 0.8487 22 H(1) Bbb -0.0006 -0.316 -0.113 -0.106 0.1305 0.8850 0.4470 Bcc 0.0021 1.095 0.391 0.365 0.9592 0.0014 -0.2827 Baa -0.0015 -0.781 -0.279 -0.261 -0.2504 0.4604 0.8517 23 H(1) Bbb -0.0006 -0.315 -0.113 -0.105 0.1297 0.8877 -0.4417 Bcc 0.0021 1.096 0.391 0.366 0.9594 0.0002 0.2820 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0533 -2.2429 0.0006 0.0007 0.0009 4.2615 Low frequencies --- 26.1728 68.5576 74.6387 Diagonal vibrational polarizability: 23.1067468 12.9104214 86.5794796 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 -- 26.0648 68.5568 74.6356 Red. masses -- 3.4540 3.6420 3.3185 Frc consts -- 0.0014 0.0101 0.0109 IR Inten -- 1.1777 1.1187 2.6754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.21 -0.00 0.00 0.18 2 6 -0.00 -0.00 0.23 -0.00 -0.00 0.18 -0.00 0.00 0.03 3 1 -0.00 -0.00 0.22 -0.00 0.00 0.17 -0.00 0.00 0.25 4 1 -0.02 -0.16 0.32 -0.04 -0.25 0.34 -0.15 0.19 -0.13 5 1 0.02 0.15 0.33 0.04 0.25 0.34 0.15 -0.19 -0.13 6 8 0.00 0.00 -0.00 -0.00 0.00 -0.23 -0.00 -0.00 -0.08 7 6 0.00 0.00 -0.08 0.00 -0.00 0.01 0.00 -0.00 -0.05 8 6 0.00 0.00 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.16 9 6 0.00 0.00 0.14 -0.00 -0.00 -0.04 -0.00 -0.00 -0.16 10 6 0.00 0.00 0.18 -0.00 -0.00 -0.04 -0.00 0.00 -0.06 11 6 0.00 -0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.04 12 6 -0.00 -0.00 -0.17 0.00 0.00 0.04 0.00 -0.00 -0.05 13 6 -0.00 -0.00 -0.20 0.00 -0.00 0.03 0.00 -0.00 -0.15 14 1 -0.00 -0.00 -0.34 0.00 -0.00 0.05 0.00 -0.00 -0.19 15 1 -0.00 -0.00 -0.29 0.00 0.00 0.08 0.00 0.00 -0.02 16 7 0.00 -0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.24 17 1 -0.00 -0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.33 18 1 0.00 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 0.32 19 1 0.00 0.00 0.33 -0.00 -0.00 -0.08 -0.00 0.00 -0.04 20 1 0.00 0.00 0.24 -0.00 -0.00 -0.06 -0.00 -0.00 -0.19 21 8 -0.00 0.00 -0.17 0.00 -0.00 0.25 0.00 -0.00 0.11 22 1 0.02 0.15 -0.12 0.05 0.24 -0.37 0.13 -0.18 0.33 23 1 -0.02 -0.15 -0.12 -0.05 -0.24 -0.37 -0.13 0.18 0.33 4 5 6 A A A Frequencies -- 98.9426 141.8117 244.1402 Red. masses -- 3.8781 2.6291 4.5776 Frc consts -- 0.0224 0.0312 0.1608 IR Inten -- 3.0458 0.3969 4.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 -0.00 0.00 -0.10 -0.13 0.08 -0.00 2 6 0.23 -0.22 0.00 0.00 -0.00 -0.04 0.14 -0.08 0.00 3 1 0.20 -0.41 0.00 0.00 0.00 -0.45 0.09 -0.38 0.03 4 1 0.34 -0.18 -0.00 0.29 -0.20 0.17 0.29 -0.01 -0.01 5 1 0.34 -0.18 -0.00 -0.29 0.20 0.17 0.34 -0.03 -0.01 6 8 0.05 0.09 -0.00 -0.00 0.00 0.21 -0.12 0.17 0.00 7 6 -0.01 0.13 -0.00 0.00 0.00 0.11 0.00 0.04 0.00 8 6 -0.01 0.12 -0.00 -0.00 -0.00 -0.00 -0.05 -0.16 0.00 9 6 0.05 0.06 -0.00 -0.00 -0.00 -0.08 -0.10 -0.12 0.00 10 6 0.03 -0.03 -0.00 -0.00 -0.00 -0.11 -0.09 -0.04 -0.00 11 6 -0.06 -0.06 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.00 12 6 -0.12 0.01 -0.00 -0.00 -0.00 -0.11 0.04 -0.08 -0.00 13 6 -0.09 0.09 -0.00 -0.00 -0.00 -0.08 0.00 -0.15 0.00 14 1 -0.14 0.15 -0.00 -0.00 -0.00 -0.09 0.05 -0.20 0.00 15 1 -0.19 -0.01 -0.00 -0.00 -0.00 -0.14 0.10 -0.06 -0.01 16 7 -0.08 -0.15 0.00 0.00 0.00 0.13 0.02 0.16 0.00 17 1 -0.15 -0.17 0.00 0.00 0.00 0.21 0.17 0.20 0.00 18 1 -0.03 -0.21 0.00 0.00 0.00 0.21 -0.09 0.27 0.00 19 1 0.08 -0.08 -0.00 -0.00 -0.00 -0.13 -0.14 0.00 -0.01 20 1 0.12 0.08 -0.00 -0.00 -0.00 -0.09 -0.17 -0.15 0.00 21 8 -0.04 0.12 0.00 0.00 0.00 0.05 0.24 0.10 -0.00 22 1 -0.07 -0.13 0.00 -0.18 0.15 -0.24 -0.21 0.05 0.00 23 1 -0.07 -0.13 -0.00 0.18 -0.15 -0.24 -0.20 0.04 -0.01 7 8 9 A A A Frequencies -- 246.8507 282.0388 300.1763 Red. masses -- 1.5508 2.5489 5.3154 Frc consts -- 0.0557 0.1195 0.2822 IR Inten -- 1.3928 7.3260 1.3925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.08 0.00 0.00 -0.09 0.28 0.08 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.21 0.15 0.00 3 1 -0.00 0.00 0.56 -0.00 -0.00 0.44 0.22 0.17 0.00 4 1 -0.43 0.16 -0.21 -0.34 0.11 -0.17 0.21 0.14 0.00 5 1 0.42 -0.16 -0.22 0.34 -0.11 -0.17 0.21 0.14 -0.00 6 8 0.00 -0.00 0.02 0.00 -0.00 0.15 0.17 -0.09 -0.00 7 6 -0.00 -0.00 0.05 -0.00 -0.00 0.01 0.10 -0.07 -0.00 8 6 0.00 0.00 0.11 0.00 0.00 -0.16 -0.01 -0.05 -0.00 9 6 0.00 0.00 0.04 0.00 0.00 -0.11 -0.12 0.01 -0.00 10 6 0.00 0.00 -0.08 0.00 0.00 0.11 -0.15 0.03 0.00 11 6 0.00 -0.00 -0.07 0.00 0.00 0.11 -0.19 0.02 0.00 12 6 -0.00 0.00 -0.08 0.00 0.00 0.11 -0.12 -0.05 0.00 13 6 0.00 0.00 0.04 -0.00 0.00 -0.11 -0.10 -0.07 -0.00 14 1 -0.00 0.00 0.07 -0.00 0.00 -0.17 -0.14 -0.03 -0.00 15 1 -0.00 0.00 -0.15 -0.00 0.00 0.21 -0.06 -0.03 0.00 16 7 -0.00 -0.00 0.06 -0.00 -0.00 -0.08 -0.19 0.10 -0.00 17 1 -0.00 -0.00 0.13 -0.00 -0.00 -0.18 -0.12 0.12 -0.00 18 1 0.00 -0.00 0.13 0.00 -0.00 -0.19 -0.24 0.15 -0.00 19 1 0.00 -0.00 -0.15 0.00 0.00 0.21 -0.12 -0.00 0.00 20 1 0.00 0.00 0.06 0.00 0.00 -0.16 -0.20 -0.02 -0.00 21 8 -0.00 -0.00 -0.03 -0.00 -0.00 0.05 0.04 -0.08 -0.00 22 1 -0.03 0.06 -0.12 -0.13 0.12 -0.21 0.33 0.10 -0.00 23 1 0.04 -0.06 -0.12 0.13 -0.12 -0.21 0.33 0.10 0.00 10 11 12 A A A Frequencies -- 370.4674 370.8648 389.5703 Red. masses -- 4.9580 2.6663 2.8832 Frc consts -- 0.4009 0.2161 0.2578 IR Inten -- 19.7614 0.0196 1.7354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 -0.00 0.00 0.00 -0.00 0.05 -0.13 -0.00 2 6 -0.18 -0.10 -0.00 0.00 0.00 -0.00 -0.13 -0.05 -0.00 3 1 -0.14 0.14 0.00 0.00 -0.00 0.01 -0.09 0.22 0.00 4 1 -0.33 -0.14 -0.01 0.00 0.00 -0.00 -0.30 -0.10 -0.01 5 1 -0.33 -0.14 0.00 0.01 0.00 -0.00 -0.30 -0.10 0.01 6 8 0.04 -0.02 0.00 -0.00 0.00 0.00 0.09 0.01 0.00 7 6 0.10 -0.04 -0.00 -0.00 0.00 -0.00 0.03 0.08 0.00 8 6 0.04 -0.02 -0.00 -0.00 0.00 -0.01 0.02 0.06 -0.00 9 6 -0.03 0.07 -0.01 0.00 -0.00 -0.20 0.04 0.01 -0.00 10 6 -0.01 0.15 0.01 0.00 -0.00 0.18 -0.01 -0.12 0.00 11 6 -0.08 0.13 -0.00 0.00 -0.00 -0.00 -0.05 -0.13 0.00 12 6 -0.03 0.10 -0.01 0.00 -0.00 -0.18 -0.07 -0.12 0.00 13 6 -0.03 0.01 0.01 0.00 0.00 0.21 -0.04 0.03 -0.00 14 1 -0.03 0.01 0.02 0.00 0.00 0.44 -0.12 0.10 -0.00 15 1 0.06 0.13 -0.02 -0.00 -0.00 -0.40 -0.16 -0.14 0.00 16 7 -0.15 -0.11 0.00 0.00 0.00 0.00 0.03 0.18 -0.00 17 1 -0.40 -0.19 -0.01 0.01 0.00 -0.29 0.35 0.28 -0.00 18 1 0.03 -0.29 0.01 -0.00 0.01 0.30 -0.21 0.42 -0.00 19 1 -0.02 0.16 0.02 0.00 -0.00 0.40 0.07 -0.20 0.00 20 1 -0.13 0.03 -0.02 0.00 -0.00 -0.41 0.13 0.04 -0.00 21 8 0.35 0.03 0.00 -0.01 -0.00 0.01 0.04 0.09 0.00 22 1 -0.04 -0.16 -0.00 -0.00 0.01 -0.01 0.03 -0.13 -0.01 23 1 -0.04 -0.16 -0.00 0.00 -0.00 -0.01 0.03 -0.13 0.01 13 14 15 A A A Frequencies -- 488.4053 497.1058 570.4897 Red. masses -- 2.8342 4.4685 1.0371 Frc consts -- 0.3983 0.6506 0.1989 IR Inten -- 15.8632 3.6626 0.1088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.17 -0.11 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 0.00 0.01 -0.02 0.03 0.33 0.00 -0.00 -0.00 -0.00 4 1 0.01 -0.01 0.01 -0.24 -0.07 -0.01 0.00 -0.00 -0.00 5 1 -0.02 0.00 0.01 -0.24 -0.07 0.01 -0.00 0.00 -0.00 6 8 0.00 0.00 -0.07 0.13 0.09 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.12 -0.04 0.20 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.25 -0.09 -0.13 -0.01 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.12 -0.13 -0.17 0.00 -0.00 -0.00 -0.03 10 6 -0.00 0.00 -0.01 -0.07 0.03 0.00 0.00 0.00 0.03 11 6 0.00 0.00 0.23 0.07 0.08 -0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.01 0.09 0.04 0.00 -0.00 -0.00 -0.03 13 6 0.00 -0.00 -0.10 0.02 -0.15 0.00 0.00 0.00 0.03 14 1 0.00 -0.01 -0.47 0.15 -0.29 0.02 -0.00 -0.00 -0.03 15 1 0.00 0.00 -0.34 0.19 0.08 0.01 -0.00 -0.00 -0.23 16 7 0.00 -0.00 -0.03 0.04 -0.07 0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.24 -0.14 -0.13 0.01 0.00 0.00 0.68 18 1 0.00 -0.01 -0.24 0.18 -0.21 0.01 -0.00 -0.00 -0.65 19 1 -0.00 0.00 -0.33 -0.21 0.16 0.01 0.00 0.00 0.23 20 1 -0.01 -0.01 -0.51 -0.23 -0.20 0.02 0.00 0.00 0.03 21 8 -0.00 0.00 -0.05 -0.14 0.18 0.00 0.00 -0.00 0.00 22 1 0.06 -0.04 0.05 0.12 -0.10 -0.01 0.00 0.00 -0.00 23 1 -0.05 0.04 0.05 0.13 -0.11 0.01 -0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 612.7794 612.9415 619.6184 Red. masses -- 6.7795 1.3034 6.5235 Frc consts -- 1.4999 0.2885 1.4756 IR Inten -- 0.7993 157.7560 1.5799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.03 -0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.04 0.00 3 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.06 0.07 0.00 4 1 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.04 0.03 0.00 5 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 -0.00 6 8 0.01 0.04 -0.00 -0.00 -0.00 -0.01 -0.02 -0.11 -0.00 7 6 0.01 0.02 0.00 0.00 -0.00 0.02 -0.08 -0.06 -0.00 8 6 0.08 0.12 0.00 -0.00 -0.00 0.02 -0.23 0.10 0.00 9 6 -0.22 0.27 -0.00 0.01 -0.01 -0.02 -0.22 -0.02 0.00 10 6 -0.28 -0.06 0.00 0.01 0.00 0.02 -0.21 -0.14 0.00 11 6 -0.07 -0.11 0.00 0.00 0.00 0.02 0.19 -0.08 0.00 12 6 0.25 -0.25 0.00 -0.01 0.01 0.03 -0.07 0.16 -0.00 13 6 0.37 0.07 -0.00 -0.01 -0.00 -0.02 -0.08 0.24 -0.00 14 1 0.29 0.15 -0.01 -0.01 -0.00 -0.06 -0.01 0.18 -0.00 15 1 0.20 -0.27 0.00 -0.00 0.01 -0.01 -0.38 0.07 -0.00 16 7 -0.08 -0.09 -0.02 0.00 0.00 -0.14 0.28 -0.08 -0.00 17 1 -0.17 -0.12 0.09 0.01 0.00 0.68 0.29 -0.08 0.01 18 1 -0.01 -0.16 0.10 0.00 0.01 0.71 0.27 -0.07 0.01 19 1 -0.17 -0.17 -0.00 0.01 0.00 -0.02 -0.36 0.01 -0.00 20 1 -0.17 0.29 -0.01 0.00 -0.01 -0.06 -0.05 0.03 -0.00 21 8 -0.02 0.02 -0.00 0.00 -0.00 -0.01 0.19 0.01 -0.00 22 1 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.12 -0.01 -0.00 23 1 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.12 -0.01 0.00 19 20 21 A A A Frequencies -- 666.5500 792.4981 809.6867 Red. masses -- 3.1263 4.0414 1.2740 Frc consts -- 0.8184 1.4955 0.4921 IR Inten -- 20.9353 23.7724 0.0219 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 0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 -0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.00 0.00 -0.05 4 1 -0.00 -0.02 0.02 -0.08 -0.19 0.09 0.04 0.10 -0.05 5 1 0.00 0.02 0.02 0.08 0.19 0.09 -0.04 -0.10 -0.05 6 8 -0.00 -0.00 -0.08 -0.00 0.00 -0.06 -0.00 -0.00 -0.01 7 6 0.00 -0.00 0.28 0.00 -0.00 0.31 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.08 -0.00 -0.00 -0.25 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.12 0.00 0.00 0.06 0.00 -0.00 0.04 10 6 0.00 0.00 0.08 0.00 -0.00 -0.12 0.00 0.00 0.09 11 6 -0.00 -0.00 -0.22 0.00 0.00 0.25 -0.00 0.00 0.01 12 6 -0.00 0.00 0.07 -0.00 -0.00 -0.13 -0.00 -0.00 -0.11 13 6 -0.00 0.00 -0.12 0.00 0.00 0.05 0.00 -0.00 -0.04 14 1 -0.00 0.00 0.11 0.00 0.00 0.50 0.00 0.00 0.39 15 1 -0.00 0.00 0.64 -0.00 0.00 0.02 0.00 0.00 0.56 16 7 0.00 0.00 0.04 -0.00 -0.00 -0.04 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.17 18 1 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 -0.00 -0.17 19 1 0.00 0.00 0.61 0.00 -0.00 -0.03 -0.00 -0.00 -0.52 20 1 0.00 0.00 0.06 0.00 0.00 0.46 0.00 -0.00 -0.33 21 8 0.00 -0.00 -0.08 -0.00 0.00 -0.08 0.00 0.00 0.00 22 1 0.06 -0.06 0.05 0.02 -0.25 0.13 0.01 0.12 -0.06 23 1 -0.06 0.06 0.05 -0.02 0.24 0.13 -0.01 -0.12 -0.06 22 23 24 A A A Frequencies -- 813.5232 819.2127 858.5546 Red. masses -- 1.1713 5.2261 4.7479 Frc consts -- 0.4567 2.0664 2.0620 IR Inten -- 0.3630 1.3660 9.0899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 -0.06 0.05 0.00 -0.20 0.15 0.00 2 6 0.00 0.00 0.04 -0.05 -0.06 0.00 -0.16 -0.08 -0.00 3 1 0.00 0.00 -0.17 -0.05 -0.07 -0.00 -0.26 -0.63 -0.00 4 1 0.16 0.38 -0.18 -0.06 -0.05 -0.00 0.17 0.00 0.03 5 1 -0.16 -0.38 -0.18 -0.06 -0.06 -0.00 0.17 0.00 -0.03 6 8 -0.00 -0.00 -0.03 0.08 0.14 -0.00 0.27 0.01 0.00 7 6 -0.00 0.00 0.05 0.17 -0.02 0.00 0.20 0.03 -0.00 8 6 -0.00 0.00 -0.02 0.12 -0.03 -0.00 0.05 0.00 0.00 9 6 0.00 -0.00 -0.01 -0.11 0.20 -0.00 -0.04 -0.16 0.00 10 6 0.00 -0.00 -0.04 -0.06 0.19 -0.00 -0.10 -0.15 -0.00 11 6 -0.00 0.00 0.03 0.09 -0.02 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.01 -0.14 -0.15 0.00 0.00 0.16 -0.00 13 6 0.00 0.00 0.01 -0.19 -0.15 0.00 0.04 0.10 -0.00 14 1 0.00 -0.00 -0.01 -0.40 0.04 0.00 0.08 0.06 0.00 15 1 0.00 0.00 -0.10 -0.17 -0.17 0.00 -0.05 0.15 0.00 16 7 -0.00 0.00 -0.01 0.23 -0.06 -0.00 -0.04 0.01 -0.00 17 1 -0.00 0.00 -0.04 0.26 -0.06 -0.00 -0.08 0.00 0.00 18 1 -0.00 0.00 0.04 0.27 -0.08 -0.00 -0.03 0.00 0.00 19 1 0.00 -0.00 0.17 -0.09 0.24 0.00 -0.19 -0.07 0.00 20 1 0.00 -0.00 0.16 -0.41 0.12 0.00 -0.02 -0.16 0.00 21 8 0.00 0.00 -0.01 -0.06 -0.10 -0.00 -0.06 -0.04 0.00 22 1 0.06 0.44 -0.22 -0.08 0.04 -0.00 0.01 0.17 0.02 23 1 -0.05 -0.44 -0.22 -0.09 0.03 -0.00 0.01 0.17 -0.02 25 26 27 A A A Frequencies -- 863.8064 876.1441 1000.0968 Red. masses -- 4.2986 2.0052 2.9099 Frc consts -- 1.8898 0.9069 1.7148 IR Inten -- 31.8211 34.7199 1.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 2 6 0.08 -0.05 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 3 1 0.19 0.57 0.00 0.00 0.00 0.02 -0.02 -0.06 -0.00 4 1 -0.32 -0.14 -0.04 -0.01 -0.03 0.01 0.01 -0.01 0.01 5 1 -0.33 -0.14 0.03 0.01 0.03 0.01 0.01 -0.01 -0.01 6 8 -0.09 0.31 0.00 -0.00 0.00 0.03 -0.01 0.00 -0.00 7 6 0.12 -0.10 0.00 -0.00 -0.00 -0.14 0.01 -0.00 0.00 8 6 0.03 -0.02 -0.00 0.00 0.00 0.14 -0.01 -0.00 -0.00 9 6 -0.00 -0.08 0.00 -0.00 -0.00 -0.05 0.02 0.22 -0.00 10 6 -0.04 -0.11 0.00 -0.00 -0.00 -0.12 -0.07 -0.18 0.00 11 6 -0.01 -0.00 -0.00 0.00 0.00 0.13 -0.01 0.00 0.00 12 6 0.00 0.12 0.00 -0.00 -0.00 -0.10 0.02 0.19 -0.00 13 6 0.04 0.12 -0.00 0.00 -0.00 -0.05 -0.08 -0.20 0.00 14 1 0.06 0.10 -0.00 0.00 0.00 0.30 0.13 -0.43 0.00 15 1 -0.07 0.11 -0.00 0.00 0.00 0.56 0.35 0.29 -0.00 16 7 -0.04 0.01 0.00 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 17 1 -0.04 0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 18 1 -0.06 0.03 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 19 1 -0.07 -0.09 -0.00 0.00 0.00 0.64 0.17 -0.42 0.00 20 1 0.04 -0.07 -0.00 0.00 0.00 0.31 0.32 0.32 -0.00 21 8 -0.04 -0.20 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.00 22 1 -0.17 -0.10 -0.02 -0.02 -0.02 0.01 0.03 0.02 -0.01 23 1 -0.18 -0.10 0.02 0.02 0.02 0.01 0.03 0.02 0.01 28 29 30 A A A Frequencies -- 1006.3409 1011.9181 1018.6795 Red. masses -- 1.3443 2.6508 1.3363 Frc consts -- 0.8021 1.5993 0.8170 IR Inten -- 0.1528 67.6344 0.6275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.26 0.11 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.17 -0.13 -0.00 -0.00 -0.00 -0.00 3 1 0.00 0.00 0.00 -0.25 -0.59 -0.00 -0.00 -0.00 0.00 4 1 -0.00 -0.00 0.00 0.11 -0.14 0.06 0.00 -0.00 0.00 5 1 0.00 0.00 0.00 0.11 -0.14 -0.06 0.00 0.00 0.00 6 8 0.00 -0.00 0.00 -0.10 0.06 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.02 8 6 -0.00 0.00 0.03 -0.04 -0.00 0.00 0.00 0.00 0.04 9 6 -0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.14 10 6 0.00 0.00 -0.01 0.03 0.03 -0.00 0.00 0.00 0.09 11 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.10 0.01 -0.02 0.00 0.00 0.00 0.01 13 6 0.00 -0.00 -0.14 0.01 0.02 -0.00 -0.00 -0.00 -0.01 14 1 0.00 0.00 0.83 0.03 0.00 0.00 0.00 -0.00 0.08 15 1 -0.00 -0.00 -0.52 -0.03 -0.04 0.00 0.00 0.00 -0.06 16 7 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 -0.02 0.05 0.01 -0.00 0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.05 0.03 -0.00 -0.00 0.00 -0.01 19 1 -0.00 0.00 0.03 0.02 0.04 0.00 0.00 -0.00 -0.49 20 1 -0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 0.00 0.85 21 8 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 22 1 -0.00 -0.00 0.00 0.36 0.23 -0.04 0.00 -0.00 0.00 23 1 0.00 0.00 0.00 0.36 0.23 0.05 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1033.5006 1117.9810 1143.1549 Red. masses -- 1.5085 2.9049 2.6914 Frc consts -- 0.9493 2.1392 2.0722 IR Inten -- 1.3072 86.7320 31.1700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.06 -0.18 -0.00 0.02 0.18 0.00 2 6 0.01 0.01 0.00 -0.06 0.14 0.00 0.07 -0.15 -0.00 3 1 0.01 0.02 0.00 -0.13 -0.33 -0.00 0.16 0.35 0.00 4 1 -0.00 0.01 -0.00 0.36 0.21 0.06 -0.38 -0.23 -0.06 5 1 -0.00 0.01 0.00 0.36 0.21 -0.06 -0.38 -0.23 0.06 6 8 0.01 0.00 0.00 -0.14 -0.02 0.00 -0.08 -0.14 -0.00 7 6 -0.00 0.00 -0.00 0.07 0.06 -0.00 0.01 0.04 0.00 8 6 -0.00 -0.03 -0.00 0.24 -0.05 -0.00 0.19 -0.03 -0.00 9 6 -0.03 0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 10 6 0.03 0.08 -0.00 -0.06 -0.06 0.00 -0.04 -0.04 0.00 11 6 -0.02 -0.09 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.01 0.09 -0.00 -0.02 0.08 -0.00 -0.01 0.05 -0.00 13 6 0.03 0.01 0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.00 14 1 0.17 -0.13 -0.00 -0.25 0.27 -0.00 -0.23 0.24 -0.00 15 1 0.02 0.10 0.00 0.01 0.09 -0.00 0.09 0.09 -0.00 16 7 -0.03 -0.11 0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 17 1 0.64 0.10 -0.00 0.02 -0.01 0.00 0.03 -0.00 -0.00 18 1 -0.52 0.38 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 19 1 0.04 0.09 0.00 -0.06 -0.07 0.00 -0.04 -0.05 0.00 20 1 -0.23 -0.04 -0.00 -0.35 -0.13 -0.00 -0.30 -0.12 0.00 21 8 -0.00 0.00 0.00 -0.03 0.04 0.00 -0.02 0.08 0.00 22 1 -0.01 -0.01 0.00 -0.01 -0.17 -0.02 0.01 0.19 0.00 23 1 -0.01 -0.01 -0.00 -0.00 -0.17 0.02 0.01 0.19 -0.00 34 35 36 A A A Frequencies -- 1161.8241 1173.0226 1207.1898 Red. masses -- 1.2026 1.5305 1.3057 Frc consts -- 0.9565 1.2408 1.1211 IR Inten -- 17.0800 4.4568 90.8758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.17 -0.01 -0.01 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.12 -0.00 0.00 -0.00 3 1 -0.00 -0.00 0.00 -0.00 -0.00 0.25 -0.01 -0.02 0.00 4 1 0.01 0.00 0.00 -0.12 -0.38 0.11 0.01 0.01 -0.00 5 1 0.01 0.00 -0.00 0.12 0.38 0.11 0.01 0.01 0.00 6 8 -0.01 -0.00 -0.00 0.00 0.00 -0.05 0.05 0.04 0.00 7 6 0.02 0.01 0.00 0.00 -0.00 0.01 -0.07 -0.03 -0.00 8 6 -0.00 0.05 -0.00 -0.00 0.00 0.00 -0.04 0.01 0.00 9 6 0.04 -0.04 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.00 10 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.00 11 6 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 12 6 0.05 -0.03 0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.00 13 6 -0.05 -0.02 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 14 1 -0.30 0.22 -0.00 0.00 -0.00 -0.01 -0.37 0.34 -0.00 15 1 0.45 0.08 -0.00 -0.00 -0.00 0.00 0.58 0.13 -0.00 16 7 -0.01 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 17 1 0.18 0.02 -0.00 -0.00 -0.00 -0.00 0.05 0.00 0.00 18 1 -0.16 0.10 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 19 1 -0.43 0.36 -0.00 0.00 -0.00 0.00 0.35 -0.31 0.00 20 1 0.50 0.10 -0.00 0.00 0.00 0.00 -0.36 -0.10 0.00 21 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 22 1 -0.01 -0.01 -0.00 -0.40 0.31 -0.13 0.05 0.00 0.01 23 1 -0.01 -0.01 0.00 0.40 -0.31 -0.13 0.05 0.00 -0.01 37 38 39 A A A Frequencies -- 1291.2711 1298.9729 1322.3504 Red. masses -- 3.8416 1.1020 2.2719 Frc consts -- 3.7739 1.0955 2.3406 IR Inten -- 341.3794 2.1197 59.7380 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 2 6 -0.01 0.01 0.00 -0.00 -0.00 0.08 -0.00 -0.00 0.00 3 1 -0.01 -0.00 -0.00 0.00 0.00 -0.11 0.00 0.00 -0.00 4 1 0.02 -0.02 0.02 0.07 0.22 -0.05 0.01 0.01 -0.01 5 1 0.02 -0.02 -0.03 -0.07 -0.22 -0.05 0.01 0.01 0.01 6 8 -0.12 -0.10 -0.00 0.00 0.00 -0.03 0.02 0.04 -0.00 7 6 0.34 0.10 0.00 -0.00 -0.00 0.00 -0.13 -0.05 0.00 8 6 -0.17 0.21 -0.00 0.00 -0.00 0.00 0.11 0.23 -0.00 9 6 -0.08 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 10 6 0.09 0.01 -0.00 -0.00 0.00 -0.00 0.04 -0.06 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 12 6 0.02 -0.06 0.00 0.00 0.00 0.00 -0.09 -0.00 0.00 13 6 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.07 0.00 14 1 0.23 -0.29 0.00 -0.00 0.00 -0.00 0.30 -0.37 0.00 15 1 0.45 0.07 -0.00 -0.00 -0.00 0.00 0.30 0.11 -0.00 16 7 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 17 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.01 0.00 18 1 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.05 -0.03 0.00 19 1 0.22 -0.11 -0.00 -0.00 0.00 0.00 -0.38 0.35 -0.00 20 1 -0.30 -0.13 0.00 0.00 0.00 0.00 -0.47 -0.20 0.00 21 8 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.03 -0.03 -0.00 22 1 -0.34 -0.07 -0.02 -0.62 -0.23 0.00 0.12 0.02 0.00 23 1 -0.33 -0.07 0.01 0.62 0.23 0.00 0.12 0.02 -0.00 40 41 42 A A A Frequencies -- 1384.6490 1397.1677 1401.8342 Red. masses -- 2.7967 2.3947 1.3423 Frc consts -- 3.1592 2.7542 1.5541 IR Inten -- 12.5227 0.0577 1.5317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.10 -0.08 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.00 3 1 0.01 0.02 0.00 -0.00 -0.02 -0.00 0.08 0.34 0.00 4 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.12 0.21 -0.14 5 1 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.12 0.21 0.14 6 8 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.05 0.01 0.00 7 6 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.08 0.01 -0.00 8 6 0.05 0.14 -0.00 -0.06 0.03 -0.00 -0.03 0.00 0.00 9 6 -0.16 -0.09 0.00 -0.01 0.08 -0.00 -0.00 0.00 0.00 10 6 0.04 -0.04 0.00 0.07 -0.09 0.00 0.00 0.01 -0.00 11 6 0.03 0.24 -0.00 0.25 -0.02 -0.00 0.01 -0.01 0.00 12 6 -0.08 -0.02 0.00 0.10 0.03 -0.00 0.01 -0.00 -0.00 13 6 0.11 -0.13 0.00 -0.03 -0.08 0.00 -0.01 0.01 -0.00 14 1 -0.21 0.19 -0.00 -0.39 0.25 -0.00 0.01 -0.02 0.00 15 1 -0.39 -0.11 0.00 -0.38 -0.12 0.00 0.02 0.00 -0.00 16 7 0.00 -0.07 0.00 -0.14 0.02 0.00 -0.00 0.00 -0.00 17 1 0.36 0.04 -0.00 -0.30 -0.01 0.00 -0.02 -0.00 0.00 18 1 -0.22 0.16 -0.00 -0.34 0.21 -0.00 0.00 -0.00 0.00 19 1 0.36 -0.35 0.00 -0.22 0.21 -0.00 0.02 -0.00 -0.00 20 1 0.35 0.07 -0.00 -0.40 -0.03 0.00 -0.00 0.00 0.00 21 8 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 22 1 0.06 0.02 -0.00 -0.02 -0.01 0.00 0.52 0.26 -0.08 23 1 0.06 0.02 0.00 -0.02 -0.01 -0.00 0.52 0.26 0.08 43 44 45 A A A Frequencies -- 1429.8561 1467.8682 1488.5224 Red. masses -- 1.3243 3.3438 1.0375 Frc consts -- 1.5952 4.2449 1.3544 IR Inten -- 12.7786 13.8867 10.0772 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 2 6 -0.10 -0.11 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 3 1 0.05 0.58 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.70 4 1 0.43 0.23 -0.08 -0.01 -0.01 0.00 0.49 0.08 0.05 5 1 0.43 0.23 0.08 -0.01 -0.01 -0.00 -0.49 -0.08 0.05 6 8 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.04 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 8 6 0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.00 0.00 -0.00 9 6 0.01 0.00 -0.00 0.17 0.06 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.10 -0.12 0.00 -0.00 -0.00 0.00 11 6 0.00 0.01 -0.00 0.06 0.29 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.03 -0.16 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.13 0.14 -0.00 -0.00 0.00 0.00 14 1 -0.01 0.01 -0.00 0.40 -0.39 0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.00 0.04 -0.18 0.00 -0.00 -0.00 0.00 16 7 0.00 -0.00 0.00 -0.02 -0.08 0.00 0.00 -0.00 0.00 17 1 0.01 0.00 -0.00 0.32 0.03 -0.00 0.00 0.00 -0.00 18 1 -0.01 0.00 -0.00 -0.24 0.15 -0.00 -0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.10 -0.15 0.00 -0.00 -0.00 0.00 20 1 -0.01 -0.00 0.00 -0.45 -0.14 0.00 -0.00 -0.00 -0.00 21 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.25 -0.10 0.04 0.02 0.01 -0.01 0.00 -0.04 0.00 23 1 -0.25 -0.10 -0.04 0.02 0.01 0.01 -0.00 0.04 0.00 46 47 48 A A A Frequencies -- 1495.3601 1508.2333 1510.6655 Red. masses -- 1.0626 3.7464 1.1016 Frc consts -- 1.4000 5.0211 1.4812 IR Inten -- 0.5477 12.3918 14.3661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.00 -0.01 0.01 0.00 0.04 -0.05 -0.00 2 6 -0.02 0.04 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.00 3 1 0.03 0.22 0.00 0.01 0.08 0.00 -0.03 -0.21 -0.00 4 1 0.19 -0.35 0.30 0.06 -0.12 0.10 -0.16 0.31 -0.26 5 1 0.19 -0.35 -0.30 0.06 -0.12 -0.10 -0.16 0.31 0.26 6 8 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 7 6 -0.01 -0.00 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 8 6 -0.00 -0.00 0.00 0.07 0.19 -0.00 0.01 0.02 -0.00 9 6 -0.00 0.00 -0.00 0.10 -0.13 0.00 0.02 -0.01 0.00 10 6 0.01 -0.00 0.00 -0.21 0.16 -0.00 -0.02 0.01 -0.00 11 6 -0.00 0.00 -0.00 -0.01 -0.07 0.00 -0.01 -0.00 0.00 12 6 -0.01 0.00 0.00 0.26 0.04 -0.00 0.02 0.01 -0.00 13 6 0.01 -0.00 -0.00 -0.17 -0.06 0.00 -0.01 -0.01 0.00 14 1 -0.01 0.01 -0.00 -0.07 -0.19 0.00 -0.03 0.00 0.00 15 1 0.01 0.00 -0.00 -0.50 -0.20 0.00 -0.06 -0.02 0.00 16 7 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 18 1 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 19 1 -0.01 0.01 -0.00 0.36 -0.41 0.00 0.01 -0.02 0.00 20 1 -0.01 0.00 0.00 0.03 -0.18 0.00 -0.02 -0.02 0.00 21 8 0.00 0.00 -0.00 0.02 -0.03 -0.00 0.01 -0.01 -0.00 22 1 -0.13 0.36 -0.28 0.08 -0.06 0.06 -0.28 0.32 -0.31 23 1 -0.13 0.36 0.29 0.08 -0.06 -0.06 -0.28 0.32 0.31 49 50 51 A A A Frequencies -- 1523.6644 1631.0936 1675.8360 Red. masses -- 2.4808 4.7981 1.3033 Frc consts -- 3.3932 7.5210 2.1566 IR Inten -- 88.6841 23.7266 139.6259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 1 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 4 1 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.04 0.00 -0.00 0.02 -0.03 -0.00 -0.00 -0.01 -0.00 8 6 0.13 -0.03 -0.00 -0.13 0.03 0.00 0.00 0.00 -0.00 9 6 -0.13 -0.04 0.00 0.28 -0.02 -0.00 0.00 0.00 -0.00 10 6 -0.02 0.07 -0.00 -0.26 0.12 0.00 -0.01 0.00 0.00 11 6 0.23 -0.06 -0.00 0.15 -0.04 -0.00 0.08 -0.02 -0.00 12 6 -0.07 -0.05 0.00 -0.27 0.01 0.00 -0.01 0.00 0.00 13 6 -0.08 0.10 -0.00 0.24 -0.10 0.00 0.00 -0.00 0.00 14 1 0.31 -0.29 0.00 -0.15 0.31 -0.00 -0.01 0.01 -0.00 15 1 0.42 0.08 -0.00 0.34 0.21 -0.00 0.01 0.01 -0.00 16 7 -0.08 0.02 0.00 0.00 -0.00 -0.00 -0.13 0.03 0.00 17 1 -0.28 -0.03 0.00 -0.20 -0.06 0.00 0.64 0.27 -0.00 18 1 -0.23 0.16 -0.00 -0.15 0.15 -0.00 0.44 -0.54 0.00 19 1 0.32 -0.24 0.00 0.20 -0.36 0.00 0.01 -0.02 0.00 20 1 0.40 0.12 -0.00 -0.28 -0.22 0.00 -0.01 -0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 22 1 -0.03 0.04 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.03 0.04 0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1737.6789 3043.5760 3067.0591 Red. masses -- 12.1698 1.0353 1.0577 Frc consts -- 21.6507 5.6505 5.8623 IR Inten -- 191.0451 5.6986 5.2175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.06 -0.00 2 6 0.02 -0.01 -0.00 -0.02 -0.04 -0.00 -0.01 0.01 0.00 3 1 0.03 0.07 0.00 0.54 -0.11 -0.00 0.14 -0.03 -0.00 4 1 -0.02 -0.03 0.01 -0.13 0.31 0.48 0.00 -0.01 -0.02 5 1 -0.02 -0.03 -0.01 -0.13 0.31 -0.48 0.00 -0.01 0.02 6 8 -0.02 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.17 0.78 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.01 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.05 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 7 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.11 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 8 0.14 -0.49 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.15 0.04 0.04 0.01 -0.02 -0.03 -0.12 0.37 0.58 23 1 0.15 0.04 -0.04 0.01 -0.02 0.03 -0.12 0.37 -0.58 55 56 57 A A A Frequencies -- 3102.1331 3111.4952 3126.3146 Red. masses -- 1.1064 1.1007 1.1081 Frc consts -- 6.2732 6.2784 6.3808 IR Inten -- 0.8062 8.4356 18.0361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.06 -0.00 0.01 -0.00 0.00 0.00 -0.07 2 6 -0.00 0.00 -0.07 -0.08 0.05 0.00 0.00 0.00 -0.06 3 1 0.00 -0.00 -0.02 0.80 -0.15 -0.00 0.00 0.00 -0.01 4 1 -0.12 0.28 0.42 0.07 -0.20 -0.33 -0.10 0.26 0.38 5 1 0.12 -0.29 0.42 0.07 -0.20 0.32 0.10 -0.26 0.38 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 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 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.00 -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 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.08 -0.26 -0.38 0.02 -0.05 -0.08 -0.09 0.29 0.42 23 1 -0.09 0.26 -0.38 0.02 -0.06 0.08 0.09 -0.30 0.42 58 59 60 A A A Frequencies -- 3184.3128 3184.6584 3209.0715 Red. masses -- 1.0914 1.0917 1.0941 Frc consts -- 6.5205 6.5233 6.6386 IR Inten -- 0.9061 0.1360 11.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 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 0.02 -0.00 0.03 -0.08 0.00 10 6 -0.02 -0.02 0.00 -0.06 -0.06 0.00 -0.02 -0.01 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.02 -0.08 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 13 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.10 -0.10 0.00 0.04 0.04 -0.00 0.03 0.03 -0.00 15 1 -0.27 0.90 -0.00 0.08 -0.28 0.00 0.00 -0.01 0.00 16 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.20 0.21 -0.00 0.65 0.67 -0.00 0.15 0.14 -0.00 20 1 0.01 -0.04 0.00 0.06 -0.20 0.00 -0.29 0.93 -0.00 21 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -- 3220.1409 3533.7596 3645.6555 Red. masses -- 1.0938 1.0475 1.1060 Frc consts -- 6.6825 7.7072 8.6605 IR Inten -- 6.1340 337.6748 92.8330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.06 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.69 0.70 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.05 0.14 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 7 -0.00 0.00 -0.00 0.05 -0.01 -0.00 -0.02 -0.08 0.00 17 1 -0.00 0.00 -0.00 -0.21 0.67 -0.00 -0.21 0.68 -0.00 18 1 -0.00 -0.00 0.00 -0.50 -0.50 0.00 0.50 0.49 -0.00 19 1 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 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 -- 707.016497 4046.823696 4731.232976 X 0.999921 0.012552 0.000011 Y -0.012552 0.999921 -0.000068 Z -0.000012 0.000068 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12251 0.02140 0.01831 Rotational constants (GHZ): 2.55262 0.44596 0.38145 Zero-point vibrational energy 492755.8 (Joules/Mol) 117.77147 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.50 98.64 107.38 142.36 204.04 (Kelvin) 351.26 355.16 405.79 431.89 533.02 533.59 560.50 702.71 715.22 820.81 881.65 881.89 891.49 959.02 1140.23 1164.96 1170.48 1178.66 1235.27 1242.82 1260.58 1438.92 1447.90 1455.92 1465.65 1486.98 1608.53 1644.74 1671.61 1687.72 1736.88 1857.85 1868.93 1902.57 1992.20 2010.21 2016.93 2057.24 2111.93 2141.65 2151.49 2170.01 2173.51 2192.21 2346.78 2411.15 2500.13 4379.03 4412.81 4463.28 4476.75 4498.07 4581.52 4582.01 4617.14 4633.06 5084.29 5245.29 Zero-point correction= 0.187681 (Hartree/Particle) Thermal correction to Energy= 0.199300 Thermal correction to Enthalpy= 0.200244 Thermal correction to Gibbs Free Energy= 0.148236 Sum of electronic and zero-point Energies= -554.511731 Sum of electronic and thermal Energies= -554.500112 Sum of electronic and thermal Enthalpies= -554.499168 Sum of electronic and thermal Free Energies= -554.551176 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.062 43.337 109.460 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 41.212 Rotational 0.889 2.981 30.982 Vibrational 123.285 37.376 35.889 Vibration 1 0.593 1.985 6.108 Vibration 2 0.598 1.969 4.194 Vibration 3 0.599 1.966 4.027 Vibration 4 0.604 1.950 3.475 Vibration 5 0.615 1.911 2.779 Vibration 6 0.659 1.772 1.773 Vibration 7 0.661 1.768 1.753 Vibration 8 0.681 1.707 1.521 Vibration 9 0.693 1.673 1.416 Vibration 10 0.742 1.533 1.078 Vibration 11 0.743 1.532 1.076 Vibration 12 0.757 1.492 1.002 Vibration 13 0.844 1.276 0.688 Vibration 14 0.853 1.256 0.665 Vibration 15 0.927 1.095 0.503 Vibration 16 0.972 1.005 0.428 Vibration 17 0.972 1.004 0.428 Vibration 18 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.655156D-68 -68.183655 -156.998668 Total V=0 0.139136D+19 18.143440 41.776814 Vib (Bot) 0.298345D-82 -82.525281 -190.021483 Vib (Bot) 1 0.794511D+01 0.900100 2.072557 Vib (Bot) 2 0.300893D+01 0.478412 1.101584 Vib (Bot) 3 0.276154D+01 0.441151 1.015787 Vib (Bot) 4 0.207463D+01 0.316941 0.729783 Vib (Bot) 5 0.143314D+01 0.156288 0.359865 Vib (Bot) 6 0.801621D+00 -0.096031 -0.221119 Vib (Bot) 7 0.791819D+00 -0.101374 -0.233422 Vib (Bot) 8 0.680949D+00 -0.166885 -0.384267 Vib (Bot) 9 0.633487D+00 -0.198263 -0.456516 Vib (Bot) 10 0.491273D+00 -0.308677 -0.710755 Vib (Bot) 11 0.490613D+00 -0.309261 -0.712099 Vib (Bot) 12 0.460985D+00 -0.336313 -0.774390 Vib (Bot) 13 0.339956D+00 -0.468577 -1.078939 Vib (Bot) 14 0.331468D+00 -0.479559 -1.104225 Vib (Bot) 15 0.269647D+00 -0.569205 -1.310643 Vib (Bot) 16 0.240468D+00 -0.618943 -1.425169 Vib (Bot) 17 0.240363D+00 -0.619132 -1.425603 Vib (Bot) 18 0.236112D+00 -0.626882 -1.443449 Vib (V=0) 0.633597D+04 3.801813 8.753999 Vib (V=0) 1 0.846083D+01 0.927413 2.135447 Vib (V=0) 2 0.355019D+01 0.550252 1.267001 Vib (V=0) 3 0.330644D+01 0.519360 1.195871 Vib (V=0) 4 0.263403D+01 0.420621 0.968516 Vib (V=0) 5 0.201785D+01 0.304890 0.702035 Vib (V=0) 6 0.144477D+01 0.159800 0.367953 Vib (V=0) 7 0.143647D+01 0.157297 0.362189 Vib (V=0) 8 0.134480D+01 0.128659 0.296248 Vib (V=0) 9 0.130703D+01 0.116287 0.267761 Vib (V=0) 10 0.120096D+01 0.079530 0.183124 Vib (V=0) 11 0.120050D+01 0.079362 0.182739 Vib (V=0) 12 0.118008D+01 0.071911 0.165581 Vib (V=0) 13 0.110462D+01 0.043214 0.099505 Vib (V=0) 14 0.109989D+01 0.041350 0.095212 Vib (V=0) 15 0.106808D+01 0.028602 0.065858 Vib (V=0) 16 0.105482D+01 0.023178 0.053370 Vib (V=0) 17 0.105477D+01 0.023160 0.053327 Vib (V=0) 18 0.105295D+01 0.022406 0.051592 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.833665D+08 7.920992 18.238757 Rotational 0.131706D+07 6.119605 14.090911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092421 -0.000005031 0.000090460 2 6 -0.000032465 -0.000000937 -0.000037206 3 1 0.000032000 0.000000853 0.000007275 4 1 -0.000006857 0.000016209 0.000003470 5 1 -0.000006309 -0.000016770 0.000003031 6 8 -0.000111492 0.000003120 -0.000046207 7 6 0.000043878 -0.000002648 0.000064428 8 6 -0.000003738 -0.000008811 0.000003286 9 6 -0.000033110 -0.000006378 -0.000027502 10 6 -0.000010979 0.000002847 0.000012442 11 6 -0.000011335 -0.000026905 0.000000301 12 6 0.000013655 0.000003226 -0.000037554 13 6 -0.000032698 -0.000000053 -0.000016874 14 1 0.000009900 0.000003283 0.000037891 15 1 -0.000008182 0.000007145 0.000018081 16 7 0.000013965 0.000039670 0.000012015 17 1 0.000013191 -0.000013973 -0.000011962 18 1 0.000005132 -0.000013937 0.000019544 19 1 0.000001077 0.000006951 -0.000012942 20 1 0.000023287 0.000004105 -0.000010308 21 8 0.000000796 0.000003337 -0.000035286 22 1 0.000004974 -0.000020956 -0.000019763 23 1 0.000002890 0.000025653 -0.000016620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111492 RMS 0.000028647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091024 RMS 0.000015348 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 --- 0.00142 0.00240 0.00262 0.01089 0.01361 Eigenvalues --- 0.01437 0.01541 0.01595 0.02100 0.02184 Eigenvalues --- 0.02229 0.02286 0.02512 0.02588 0.02815 Eigenvalues --- 0.04283 0.04468 0.04502 0.06018 0.06440 Eigenvalues --- 0.09273 0.11233 0.11392 0.11614 0.11719 Eigenvalues --- 0.11964 0.12550 0.12650 0.12964 0.13261 Eigenvalues --- 0.16612 0.16632 0.19026 0.19901 0.20105 Eigenvalues --- 0.20736 0.21169 0.22175 0.23531 0.24507 Eigenvalues --- 0.29204 0.30208 0.31878 0.32174 0.33434 Eigenvalues --- 0.33703 0.33731 0.34493 0.34945 0.35484 Eigenvalues --- 0.35757 0.35873 0.36151 0.36533 0.37855 Eigenvalues --- 0.40451 0.44152 0.45833 0.46048 0.47351 Eigenvalues --- 0.53024 0.54681 0.84326 Angle between quadratic step and forces= 77.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00252058 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85070 -0.00002 0.00000 -0.00013 -0.00013 2.85057 R2 2.77732 0.00009 0.00000 0.00053 0.00053 2.77785 R3 2.06000 0.00003 0.00000 0.00004 0.00004 2.06004 R4 2.05997 0.00003 0.00000 0.00007 0.00007 2.06004 R5 2.06275 0.00003 0.00000 0.00010 0.00010 2.06286 R6 2.06161 0.00002 0.00000 0.00005 0.00005 2.06166 R7 2.06161 0.00002 0.00000 0.00004 0.00004 2.06166 R8 2.50751 -0.00002 0.00000 -0.00010 -0.00010 2.50741 R9 2.84098 0.00002 0.00000 0.00013 0.00013 2.84111 R10 2.28054 0.00002 0.00000 0.00003 0.00003 2.28057 R11 2.67476 0.00003 0.00000 0.00009 0.00009 2.67485 R12 2.67353 0.00001 0.00000 0.00004 0.00004 2.67356 R13 2.57851 -0.00000 0.00000 -0.00001 -0.00001 2.57850 R14 2.04519 0.00003 0.00000 0.00007 0.00007 2.04526 R15 2.70511 -0.00000 0.00000 -0.00001 -0.00001 2.70510 R16 2.04762 0.00001 0.00000 0.00004 0.00004 2.04766 R17 2.70680 -0.00001 0.00000 -0.00005 -0.00005 2.70675 R18 2.51548 -0.00004 0.00000 -0.00006 -0.00006 2.51541 R19 2.58173 -0.00001 0.00000 -0.00002 -0.00002 2.58170 R20 2.04764 0.00002 0.00000 0.00005 0.00005 2.04769 R21 2.04285 0.00004 0.00000 0.00010 0.00010 2.04295 R22 1.91338 -0.00002 0.00000 -0.00004 -0.00004 1.91334 R23 1.91357 -0.00002 0.00000 -0.00004 -0.00004 1.91353 A1 1.88153 -0.00001 0.00000 -0.00013 -0.00013 1.88140 A2 1.96878 0.00001 0.00000 0.00022 0.00022 1.96900 A3 1.96886 0.00001 0.00000 0.00014 0.00014 1.96900 A4 1.87428 -0.00000 0.00000 -0.00014 -0.00014 1.87414 A5 1.87438 -0.00000 0.00000 -0.00024 -0.00024 1.87414 A6 1.89140 -0.00000 0.00000 0.00011 0.00011 1.89151 A7 1.90161 -0.00001 0.00000 -0.00007 -0.00007 1.90154 A8 1.94369 -0.00000 0.00000 0.00002 0.00002 1.94371 A9 1.94372 -0.00000 0.00000 -0.00001 -0.00001 1.94371 A10 1.88544 0.00000 0.00000 -0.00002 -0.00002 1.88543 A11 1.88542 0.00000 0.00000 0.00001 0.00001 1.88543 A12 1.90216 0.00000 0.00000 0.00007 0.00007 1.90223 A13 2.02961 -0.00000 0.00000 -0.00007 -0.00007 2.02954 A14 1.95724 -0.00002 0.00000 -0.00005 -0.00005 1.95719 A15 2.20607 0.00004 0.00000 0.00018 0.00018 2.20625 A16 2.11987 -0.00002 0.00000 -0.00012 -0.00012 2.11975 A17 2.04718 0.00001 0.00000 0.00004 0.00004 2.04722 A18 2.13533 -0.00001 0.00000 -0.00004 -0.00004 2.13528 A19 2.10068 -0.00000 0.00000 0.00000 0.00000 2.10068 A20 2.10227 -0.00001 0.00000 -0.00001 -0.00001 2.10226 A21 2.06147 -0.00000 0.00000 -0.00006 -0.00006 2.06141 A22 2.11944 0.00001 0.00000 0.00008 0.00008 2.11952 A23 2.08446 -0.00001 0.00000 -0.00002 -0.00002 2.08444 A24 2.11372 -0.00000 0.00000 -0.00002 -0.00002 2.11370 A25 2.08501 0.00001 0.00000 0.00003 0.00003 2.08504 A26 2.09374 0.00001 0.00000 0.00004 0.00004 2.09378 A27 2.09546 -0.00000 0.00000 -0.00001 -0.00001 2.09546 A28 2.09398 -0.00001 0.00000 -0.00003 -0.00003 2.09395 A29 2.08721 0.00001 0.00000 0.00003 0.00003 2.08723 A30 2.08355 0.00001 0.00000 0.00005 0.00005 2.08361 A31 2.11242 -0.00001 0.00000 -0.00008 -0.00008 2.11234 A32 2.09801 -0.00001 0.00000 -0.00003 -0.00003 2.09798 A33 2.07968 0.00000 0.00000 -0.00002 -0.00002 2.07966 A34 2.10549 0.00001 0.00000 0.00005 0.00005 2.10555 A35 2.12142 0.00000 0.00000 0.00003 0.00003 2.12145 A36 2.11999 -0.00000 0.00000 -0.00002 -0.00002 2.11997 A37 2.04177 -0.00000 0.00000 -0.00001 -0.00001 2.04176 D1 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D2 -1.06368 -0.00000 0.00000 0.00002 0.00002 -1.06367 D3 1.06356 0.00000 0.00000 0.00011 0.00011 1.06367 D4 1.07519 0.00001 0.00000 0.00020 0.00020 1.07539 D5 -3.13002 0.00000 0.00000 0.00015 0.00015 -3.12987 D6 -1.00278 0.00001 0.00000 0.00024 0.00024 -1.00254 D7 -1.07516 -0.00001 0.00000 -0.00023 -0.00023 -1.07539 D8 1.00282 -0.00001 0.00000 -0.00028 -0.00028 1.00254 D9 3.13006 -0.00000 0.00000 -0.00019 -0.00019 3.12987 D10 3.13963 0.00000 0.00000 0.00196 0.00196 3.14159 D11 -1.01755 0.00001 0.00000 0.00206 0.00206 -1.01549 D12 1.01348 0.00000 0.00000 0.00200 0.00200 1.01548 D13 -3.14148 -0.00000 0.00000 -0.00011 -0.00011 -3.14159 D14 0.00022 -0.00000 0.00000 -0.00022 -0.00022 0.00000 D15 3.13930 0.00000 0.00000 0.00228 0.00228 3.14158 D16 -0.00280 0.00001 0.00000 0.00278 0.00278 -0.00001 D17 -0.00239 0.00000 0.00000 0.00238 0.00238 -0.00001 D18 3.13869 0.00000 0.00000 0.00289 0.00289 3.14158 D19 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D20 -0.00003 -0.00000 0.00000 0.00003 0.00003 -0.00000 D21 0.00033 -0.00000 0.00000 -0.00033 -0.00033 0.00000 D22 -3.14113 -0.00000 0.00000 -0.00046 -0.00046 -3.14159 D23 -3.14134 -0.00000 0.00000 -0.00025 -0.00025 -3.14159 D24 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D25 -0.00027 0.00000 0.00000 0.00027 0.00027 -0.00000 D26 3.14127 0.00000 0.00000 0.00032 0.00032 3.14159 D27 -0.00003 -0.00000 0.00000 0.00003 0.00003 -0.00000 D28 -3.14152 -0.00000 0.00000 -0.00007 -0.00007 3.14159 D29 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D30 -0.00006 -0.00000 0.00000 0.00006 0.00006 -0.00000 D31 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D32 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14159 D33 3.14116 0.00001 0.00000 0.00043 0.00043 -3.14159 D34 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D35 0.00039 -0.00000 0.00000 -0.00039 -0.00039 0.00000 D36 -3.14113 -0.00001 0.00000 -0.00047 -0.00047 -3.14159 D37 -3.14146 -0.00000 0.00000 -0.00014 -0.00014 -3.14159 D38 0.00021 -0.00000 0.00000 -0.00021 -0.00021 0.00000 D39 -3.14088 -0.00001 0.00000 -0.00071 -0.00071 3.14159 D40 -0.00090 0.00001 0.00000 0.00090 0.00090 0.00000 D41 0.00097 -0.00001 0.00000 -0.00097 -0.00097 -0.00000 D42 3.14095 0.00001 0.00000 0.00064 0.00064 -3.14159 D43 -0.00009 0.00000 0.00000 0.00009 0.00009 -0.00000 D44 3.14155 -0.00000 0.00000 0.00004 0.00004 3.14159 D45 3.14142 0.00000 0.00000 0.00017 0.00017 -3.14159 D46 -0.00011 0.00000 0.00000 0.00011 0.00011 -0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009078 0.001800 NO RMS Displacement 0.002521 0.001200 NO Predicted change in Energy=-1.139388D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,6) 1.47 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.091 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3269 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5035 -DE/DX = 0.0 ! ! R10 R(7,21) 1.2068 -DE/DX = 0.0 ! ! R11 R(8,9) 1.4155 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4148 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3645 -DE/DX = 0.0 ! ! R14 R(9,20) 1.0823 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4315 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0836 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4323 -DE/DX = 0.0 ! ! R18 R(11,16) 1.3311 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3662 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0836 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0811 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0125 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0126 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7962 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.8155 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.8155 -DE/DX = 0.0 ! ! A4 A(6,1,22) 107.3804 -DE/DX = 0.0 ! ! A5 A(6,1,23) 107.3805 -DE/DX = 0.0 ! ! A6 A(22,1,23) 108.3756 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9503 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3661 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.3661 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.027 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0269 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.9896 -DE/DX = 0.0 ! ! A13 A(1,6,7) 116.2841 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.1389 -DE/DX = 0.0 ! ! A15 A(6,7,21) 126.4087 -DE/DX = 0.0 ! ! A16 A(8,7,21) 121.4525 -DE/DX = 0.0 ! ! A17 A(7,8,9) 117.2973 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.3428 -DE/DX = 0.0 ! ! A19 A(9,8,13) 120.3599 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.4505 -DE/DX = 0.0 ! ! A21 A(8,9,20) 118.1101 -DE/DX = 0.0 ! ! A22 A(10,9,20) 121.4394 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.4298 -DE/DX = 0.0 ! ! A24 A(9,10,19) 121.1063 -DE/DX = 0.0 ! ! A25 A(11,10,19) 119.4639 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.9647 -DE/DX = 0.0 ! ! A27 A(10,11,16) 120.0607 -DE/DX = 0.0 ! ! A28 A(12,11,16) 119.9745 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.5897 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.3819 -DE/DX = 0.0 ! ! A31 A(13,12,15) 121.0283 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.2053 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.1557 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.639 -DE/DX = 0.0 ! ! A35 A(11,16,17) 121.5502 -DE/DX = 0.0 ! ! A36 A(11,16,18) 121.4655 -DE/DX = 0.0 ! ! A37 A(17,16,18) 116.9843 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.9435 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.9435 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 61.6151 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.3284 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -57.4413 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -61.6151 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 57.4414 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.3284 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.9996 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.1833 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.1826 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 179.9994 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) -0.0007 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) -0.0006 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) 179.9993 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,20) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,20) -180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) -179.9999 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0001 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,19) 180.0 -DE/DX = 0.0 ! ! D29 D(20,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(20,9,10,19) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) -180.0 -DE/DX = 0.0 ! ! D33 D(19,10,11,12) -180.0 -DE/DX = 0.0 ! ! D34 D(19,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) -180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) -180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(10,11,16,17) 180.0 -DE/DX = 0.0 ! ! D40 D(10,11,16,18) 0.0 -DE/DX = 0.0 ! ! D41 D(12,11,16,17) 0.0 -DE/DX = 0.0 ! ! D42 D(12,11,16,18) -180.0 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) -180.0 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.0 -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 0.408278D+01 0.103774D+02 0.346152D+02 x -0.389555D+01 -0.990151D+01 -0.330279D+02 y -0.896572D-01 -0.227886D+00 -0.760145D+00 z -0.121890D+01 -0.309813D+01 -0.103343D+02 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 0.126851D+03 0.187975D+02 0.209150D+02 aniso 0.114361D+03 0.169466D+02 0.188556D+02 xx 0.178346D+03 0.264282D+02 0.294054D+02 yx 0.260577D+01 0.386136D+00 0.429634D+00 yy 0.671533D+02 0.995109D+01 0.110721D+02 zx 0.348004D+02 0.515689D+01 0.573781D+01 zy 0.417319D+00 0.618404D-01 0.688067D-01 zz 0.135055D+03 0.200130D+02 0.222675D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04296225 -0.05104337 -0.14304047 6 -2.82848755 0.02410623 -0.74443985 1 -3.07174247 0.03078210 -2.79278931 1 -3.80428099 -1.62847929 0.00856658 1 -3.71385810 1.72678119 0.00872440 8 0.22916309 -0.05836962 2.62090619 6 2.57439276 -0.12606254 3.50573112 6 2.64768887 -0.12790328 6.34576120 6 5.05433244 -0.20279092 7.51057075 6 5.26263096 -0.20851824 10.08064610 6 3.02284721 -0.13796612 11.59591245 6 0.59060290 -0.06144152 10.41054922 6 0.42778037 -0.05728276 7.83396679 1 -1.39120781 -0.00013700 6.90593314 1 -1.09301156 -0.00757317 11.57475667 7 3.19846958 -0.14285592 14.10524505 1 1.64253691 -0.09499563 15.21780554 1 4.89554625 -0.19728160 14.98769400 1 7.09468584 -0.26539302 10.99339176 1 6.70663725 -0.25458199 6.30641076 8 4.48754913 -0.18127731 2.26571816 1 0.97265212 1.59272629 -0.85728679 1 0.88272417 -1.74697618 -0.85746216 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.408278D+01 0.103774D+02 0.346152D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.408278D+01 0.103774D+02 0.346152D+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 0.126851D+03 0.187975D+02 0.209150D+02 aniso 0.114361D+03 0.169466D+02 0.188556D+02 xx 0.119042D+03 0.176402D+02 0.196274D+02 yx -0.157517D+01 -0.233416D+00 -0.259711D+00 yy 0.671373D+02 0.994872D+01 0.110694D+02 zx 0.162387D+02 0.240633D+01 0.267740D+01 zy -0.445087D+00 -0.659551D-01 -0.733850D-01 zz 0.194375D+03 0.288034D+02 0.320481D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\UB3LYP\6-311+G(2d,p)\C9H11N1O2(1+,2)\BESSELM AN\11-May-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3L YP/6-311+G(2d,p) Freq\\C9H11O2N benzocaine radical cation\\1,2\C,0.064 9909958,0.0290300158,0.0436970353\C,-0.0713303722,0.0200504248,1.54602 2566\H,0.9244814319,0.0423992171,1.9925285431\H,-0.6199934302,0.893817 7333,1.9005437569\H,-0.5771207929,-0.8818241991,1.8938536583\O,-1.2875 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 6 hours 31 minutes 16.7 seconds. Elapsed time: 0 days 0 hours 32 minutes 38.4 seconds. File lengths (MBytes): RWF= 566 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 18:28:00 2021.